Compounds > fosaprepitant

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fosaprepitant

Description

fosaprepitant: a pro-drug form of aprepitant [MeSH]

fosaprepitant : A morpholine derivative that is the (1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl ether of (3-{[(2R,3S)-3-(4-fluorophenyl)-2-hydroxymorpholin-4-yl]methyl}-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonic acid. [CHeBI]

Cross-References

ID Source	ID
PubMed CID	135413538
CHEMBL ID	1199324
SCHEMBL ID	309491
CHEBI ID	64321
MeSH ID	M0534898

Synonyms (52)

Synonym
phosphonic acid, (3-((2-(1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-4-morpholinyl)methyl)-2,5-dihydro-5-oxo-1h-1,2,4-triazol-1-yl)-, (2r-(2alpha(r*),3alpha))-
6l8of9xrdc ,
emend for injection
unii-6l8of9xrdc
l 785,298
fosaprepitant [inn:ban]
l785,298
l-758,298
l-785,298
phosphonic acid, (3-(((2r,3s)-2-((1r)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-4-morpholinyl)methyl)-2,5-dihydro-5-oxo-1h-1,2,4-triazol-1-yl)-
l-758298
l 758298
fosaprepitant
DB06717
172673-20-0
[5-[[(2r,3s)-2-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-3-oxo-1h-1,2,4-triazol-2-yl]phosphonic acid
CHEMBL1199324
BCP9000702
CHEBI:64321 ,
(3-{[(2r,3s)-2-{(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-5-oxo-4,5-dihydro-1h-1,2,4-triazol-1-yl)phosphonic acid
fosaprepitantum
fosaprepitant [mi]
fosaprepitant [inn]
phosphonic acid, (3-(((2r,3s)-2-((1r)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-4-morpholinyl)methyl)-4,5-dihydro-5-oxo-1h-1,2,4-triazol-1-yl)-
fosaprepitant [who-dd]
fosaprepitant [ema epar]
fosaprepitant [mart.]
fosaprepitant [vandf]
(3-(((2r,3s)-2-((1r)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholin-4-yl)methyl)-5-oxo-4,5-dihydro-1h-1,2,4-triazol-1-yl)phosphonic acid
AM84605
p-[3-[[(2r,3s)-2-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-2,5-dihydro-5-oxo-1h-1,2,4-triazol-1-yl]phosphonic acid
CS-1760
HY-14407
[3-[[(2r,3s)-2-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-2h-1,2,4-triazol-1-yl]phosphonic acid
gtpl7623
SCHEMBL309491
AKOS025149465
AC-25507
(3-{[(2r,3s)-2-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl}-5-oxo-2,5-dihydro-1h-1,2,4-triazol-1-yl)phosphonic acid
NCGC00390240-01
D10895
fosaprepitant (inn)
Q5473324
fosaprepitant-dimeglumine
[3-[[(2r,3s)-2-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4h-1,2,4-triazol-1-yl]phosphonic acid
nsc794608
nsc-794608
bardrophszebkc-oitmnorjsa-o
fosaprepitant free acid
DTXSID801021651
EN300-37158610
fosaprepitant (mart.)

Roles (3)

Role	Description
antiemetic	A drug used to prevent nausea or vomiting. An antiemetic may act by a wide range of mechanisms: it might affect the medullary control centres (the vomiting centre and the chemoreceptive trigger zone) or affect the peripheral receptors.
neurokinin-1 receptor antagonist	An antagonist at the neurokinin-1 receptor.
prodrug	A compound that, on administration, must undergo chemical conversion by metabolic processes before becoming the pharmacologically active drug for which it is a prodrug.

Drug Classes (5)

Class	Description
morpholines	Any compound containing morpholine as part of its structure.
triazoles	An azole in which the five-membered heterocyclic aromatic skeleton contains three N atoms and two C atoms.
cyclic acetal	An acetal in the molecule of which the acetal carbon and one or both oxygen atoms thereon are members of a ring.
phosphoramide	A compound in which one or more of the OH groups of phosphoric acid have been replaced with an amino or substituted amino group. The term is commonly confined to the phosphoric triamides, P(=O)(NR2)3, since replacement of one or two OH groups produces phosphoramidic acids: P(=O)(OH)(NR2)2 , P(=O)(OH)2(NR2).
(trifluoromethyl)benzenes	An organofluorine compound that is (trifluoromethyl)benzene and derivatives arising from substitution of one or more of the phenyl hydrogens.

Protein Targets (7)

Potency Measurements

Protein	Taxonomy	Measurement	Average (mM)	Bioassay(s)
cytochrome P450 family 3 subfamily A polypeptide 4	Homo sapiens (human)	Potency	1.0411	AID1645841
G	Vesicular stomatitis virus	Potency	13.1068	AID1645842
cytochrome P450 2D6	Homo sapiens (human)	Potency	18.5139	AID1645840
Interferon beta	Homo sapiens (human)	Potency	13.1068	AID1645842
HLA class I histocompatibility antigen, B alpha chain	Homo sapiens (human)	Potency	13.1068	AID1645842
Inositol hexakisphosphate kinase 1	Homo sapiens (human)	Potency	13.1068	AID1645842
cytochrome P450 2C9, partial	Homo sapiens (human)	Potency	13.1068	AID1645842

Bioassays (8)

Assay ID	Title	Year	Journal	Article
AID1296008	Cytotoxic Profiling of Annotated Libraries Using Quantitative High-Throughput Screening	2020	SLAS discovery : advancing life sciences R & D, 01, Volume: 25, Issue:1 ISSN: 2472-5560	Cytotoxic Profiling of Annotated and Diverse Chemical Libraries Using Quantitative High-Throughput Screening.
AID1347160	Primary screen NINDS Rhodamine qHTS for Zika virus inhibitors	2020	Proceedings of the National Academy of Sciences of the United States of America, 12-08, Volume: 117, Issue:49 ISSN: 1091-6490	Therapeutic candidates for the Zika virus identified by a high-throughput screen for Zika protease inhibitors.
AID1346987	P-glycoprotein substrates identified in KB-8-5-11 adenocarcinoma cell line, qHTS therapeutic library screen	2019	Molecular pharmacology, 11, Volume: 96, Issue:5 ISSN: 1521-0111	A High-Throughput Screen of a Library of Therapeutics Identifies Cytotoxic Substrates of P-glycoprotein.
AID1346986	P-glycoprotein substrates identified in KB-3-1 adenocarcinoma cell line, qHTS therapeutic library screen	2019	Molecular pharmacology, 11, Volume: 96, Issue:5 ISSN: 1521-0111	A High-Throughput Screen of a Library of Therapeutics Identifies Cytotoxic Substrates of P-glycoprotein.
AID1347159	Primary screen GU Rhodamine qHTS for Zika virus inhibitors: Unlinked NS2B-NS3 protease assay	2020	Proceedings of the National Academy of Sciences of the United States of America, 12-08, Volume: 117, Issue:49 ISSN: 1091-6490	Therapeutic candidates for the Zika virus identified by a high-throughput screen for Zika protease inhibitors.
AID1474166	Liver toxicity in human assessed as induction of drug-induced liver injury by measuring severity class index	2016	Drug discovery today, Apr, Volume: 21, Issue:4 ISSN: 1878-5832	DILIrank: the largest reference drug list ranked by the risk for developing drug-induced liver injury in humans.
AID1474167	Liver toxicity in human assessed as induction of drug-induced liver injury by measuring verified drug-induced liver injury concern status	2016	Drug discovery today, Apr, Volume: 21, Issue:4 ISSN: 1878-5832	DILIrank: the largest reference drug list ranked by the risk for developing drug-induced liver injury in humans.
AID1346346	Human NK1 receptor (Tachykinin receptors)	2000	Journal of medicinal chemistry, Mar-23, Volume: 43, Issue:6 ISSN: 0022-2623	Phosphorylated morpholine acetal human neurokinin-1 receptor antagonists as water-soluble prodrugs.

Research

Studies (116)

Timeframe	Studies, This Drug (%)	All Drugs %
pre-1990	0 (0.00)	18.7374
1990's	1 (0.86)	18.2507
2000's	10 (8.62)	29.6817
2010's	75 (64.66)	24.3611
2020's	30 (25.86)	2.80

Study Types

Publication Type	This drug (%)	All Drugs (%)
Trials	44 (36.67%)	5.53%
Reviews	18 (15.00%)	6.00%
Case Studies	1 (0.83%)	4.05%
Observational	3 (2.50%)	0.25%
Other	54 (45.00%)	84.16%

Substance	Classes	Roles	Relationship Strength
dimorpholamine	morpholines; ureas		low
1-phenyl-2-palmitoylamino-3-morpholino-1-propanol	benzyl alcohols; fatty amide; morpholines; secondary alcohol; tertiary amino compound		low
doxapram	morpholines; pyrrolidin-2-ones	central nervous system stimulant	low
hemicholinium 3	morpholines		low
2-(4-morpholinyl)-8-phenyl-4h-1-benzopyran-4-one	chromones; morpholines; organochlorine compound	autophagy inhibitor; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; geroprotector	low
minaprine	morpholines; pyridazines; secondary amine	antidepressant; antiparkinson drug; cholinergic drug; dopamine uptake inhibitor; serotonin uptake inhibitor	low
moclobemide	benzamides; monochlorobenzenes; morpholines	antidepressant; environmental contaminant; xenobiotic	low
molsidomine	ethyl ester; morpholines; oxadiazole; zwitterion	antioxidant; apoptosis inhibitor; cardioprotective agent; nitric oxide donor; vasodilator agent	low
phenmetrazine	morpholines	metabolite; sympathomimetic agent	low
pramoxine	aromatic ether; morpholines	local anaesthetic	low
linsidomine	morpholines		low
morpholine	morpholines; saturated organic heteromonocyclic parent	NMR chemical shift reference compound	low
trimetozine	morpholines		low
trifenmorph	morpholines		low
fenbutrazate	morpholines		low
tridemorph	morpholines; tertiary amino compound	antifungal agrochemical	low
moricizine	carbamate ester; morpholines; phenothiazines	anti-arrhythmia drug	low
morazone	morpholines		low
delmopinol	morpholines		low
3-morpholinopropylamine	morpholines; primary amino compound		low
morzid	morpholines		low
methoxy-morpholinyl-doxorubicin	anthracycline antibiotic; morpholines; primary alpha-hydroxy ketone; tertiary alpha-hydroxy ketone		low
morphazinamide	morpholines; pyrazines; secondary carboxamide		low
morpholinopropane sulfonic acid	MOPS; morpholines; organosulfonic acid		low
1-cyclohexyl-3-(2-(4-morpholinyl)ethyl)carbodiimide	carbodiimide; morpholines	cross-linking reagent	low
dextromoramide	morpholines; N-acylpyrrolidine	opioid analgesic	low
landiolol	morpholines		low
mosapride	aromatic ether; benzamides; monochlorobenzenes; monofluorobenzenes; morpholines; secondary carboxamide; substituted aniline; tertiary amino compound		low
gefitinib	aromatic ether; monochlorobenzenes; monofluorobenzenes; morpholines; quinazolines; secondary amino compound; tertiary amino compound	antineoplastic agent; epidermal growth factor receptor antagonist	low
pre 084	morpholines		low
xamoterol	morpholines		low
canertinib	monochlorobenzenes; morpholines; organofluorine compound; quinazolines	antineoplastic agent; tyrosine kinase inhibitor	low
birb 796	aromatic ether; morpholines; naphthalenes; pyrazoles; ureas	EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor; immunomodulator	low
Landiolol hydrochloride	morpholines		low
2-(4-morpholinoanilino)-6-cyclohexylaminopurine	morpholines; purines; secondary amino compound; tertiary amino compound	adenosine A3 receptor antagonist; antineoplastic agent; Aurora kinase inhibitor; cell dedifferentiation agent	low
4-2-Aminoethyl-morpholine	morpholines		low
rocuronium	3alpha-hydroxy steroid; acetate ester; androstane; morpholines; quaternary ammonium ion; tertiary amino compound	drug allergen; muscle relaxant; neuromuscular agent	low
linezolid	acetamides; morpholines; organofluorine compound; oxazolidinone	antibacterial drug; protein synthesis inhibitor	low
cp-640186	anthracenes; bipiperidines; morpholines; N-acylpiperidine		low
4-Morpholinyl(4-pentylcyclohexyl)methanone	morpholines		low
2-[5-[4-(dimethylamino)phenyl]-2-tetrazolyl]-N-[2-(4-morpholinyl)phenyl]acetamide	morpholines		low
2-[[5-(4-fluorophenyl)-1-methyl-2-imidazolyl]thio]-N-[2-(4-morpholinyl)phenyl]acetamide	morpholines		low
2-(2,4-dioxo-3-thiazolidinyl)-N-[4-(4-morpholinyl)phenyl]acetamide	morpholines		low
N-(2-methylphenyl)-2-[5-[4-(4-morpholinyl)phenyl]-2-tetrazolyl]acetamide	morpholines		low
5-[4-morpholinyl(oxo)methyl]-2-pyranone	morpholines		low
5-(1,3-benzodioxol-5-ylmethylamino)-2-(4-morpholinyl)benzoic acid methyl ester	morpholines		low
N-[4-(4-morpholinyl)phenyl]-2-thiophenesulfonamide	morpholines		low
4-(4-morpholinyl)-N-(pyridin-4-ylmethyl)aniline	morpholines		low
[4-amino-3-(4-methylphenyl)-2-sulfanylidene-5-thiazolyl]-(4-morpholinyl)methanone	morpholines		low
2-(1,3-dimethyl-2,6-dioxo-9-purinyl)-N-[2-(4-morpholinyl)-5-(trifluoromethyl)phenyl]acetamide	morpholines		low
DND-167 dye	morpholines	fluorochrome	low
1-(2,1,3-benzothiadiazol-5-yl)-3-[4-(4-morpholinyl)phenyl]urea	morpholines		low
2-(4-methylphenyl)-N-[4-(4-morpholinyl)phenyl]-4-quinazolinamine	morpholines		low
2-(3-methylphenyl)-N-[4-(4-morpholinyl)phenyl]-4-quinazolinamine	morpholines		low
1-[2,3-bis(2-furanyl)-6-quinoxalinyl]-3-[4-(4-morpholinyl)phenyl]thiourea	morpholines		low
1-[5-(5-chloro-2-methylphenyl)-2-furanyl]-N-[4-(4-morpholinyl)phenyl]methanimine	morpholines		low
N-[4-(4-morpholinyl)phenyl]carbamic acid butyl ester	morpholines		low
2-(2,4-dioxo-1H-pyrimidin-6-yl)-N-[2-(4-morpholinyl)ethyl]acetamide	morpholines; pyrimidone; secondary carboxamide; tertiary amino compound		low
1-(4-butylphenyl)-3-(4-morpholinyl)thiourea	morpholines		low
5-[[2-methoxy-4-(4-morpholinyl)phenyl]methylidene]-1,3-diazinane-2,4,6-trione	morpholines		low
N-[2,2-dichloro-1-(3-fluoro-4-methylphenyl)ethenyl]-4-morpholinecarboxamide	morpholines		low
2-(methylthio)-3-pyridinecarboxylic acid [2-[2-(4-morpholinyl)-5-(trifluoromethyl)anilino]-2-oxoethyl] ester	morpholines		low
2-[(2-hydroxy-1-naphthalenyl)methyl-methylamino]-N-[4-(4-morpholinyl)phenyl]acetamide	morpholines		low
N-(2,5-diethoxy-4-morpholinophenyl)acetamide	morpholines		low
Benzo[b]thiophen-2-yl(morpholino)methanone	morpholines		low
5-(4-morpholinoanilino)-5-oxo-3-phenylpentanoic acid	morpholines		low
N-(2-morpholinophenyl)-N'-phenylurea	morpholines		low
N,N'-di[4-(2,6-dimethylmorpholino)phenyl]thiourea	morpholines		low
3,5,7-trimethyl-N-[4-morpholinyl(sulfanylidene)methyl]-1-adamantanecarboxamide	morpholines		low
N-[2-(3-methylphenoxy)ethyl]-5-(4-morpholinyl)-2-nitroaniline	morpholines		low
N-[2-(4-methoxyphenoxy)ethyl]-5-(4-morpholinyl)-2-nitroaniline	morpholines		low
[3-[(2-chlorophenoxy)methyl]phenyl]-(2,6-dimethyl-4-morpholinyl)methanone	morpholines		low
2,6-dimethyl-4-thiophen-2-ylsulfonylmorpholine	morpholines		low
1-[4-(dimethylamino)phenyl]-3-[4-(4-morpholinyl)anilino]pyrrolidine-2,5-dione	morpholines		low
1-(2,4-dimethoxyphenyl)-3-[4-(4-morpholinyl)anilino]pyrrolidine-2,5-dione	morpholines		low
N-[3-chloro-4-(4-morpholinyl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine	morpholines		low
7-[(2,6-dimethyl-4-morpholinyl)methyl]-5-thiazolo[3,2-a]pyrimidinone	morpholines; thiazolopyrimidine		low
3-(4-chlorophenyl)sulfonyl-N-[2,5-diethoxy-4-(4-morpholinyl)phenyl]propanamide	morpholines		low
3-(methanesulfonamido)benzoic acid [1-[4-(4-morpholinyl)anilino]-1-oxopropan-2-yl] ester	morpholines		low
2-(4-chloro-2-methylphenoxy)-N-[2-(4-morpholinyl)phenyl]propanamide	morpholines		low
3-amino-5-morpholinomethyl-2-oxazolidinone	morpholines; oxazolidinone	marine xenobiotic metabolite; xenobiotic metabolite	low
5-ethyl-2-[[[3-(4-morpholinyl)-4-nitrophenyl]-oxomethyl]amino]-3-thiophenecarboxylic acid ethyl ester	morpholines		low
1-methyl-N-[4-(4-morpholinyl)phenyl]-2-quinolinimine	morpholines		low
4-morpholinecarboxylic acid [3-(6-amino-5-cyano-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] ester	morpholines; pyranopyrazole		low
4-morpholinecarboxylic acid [3-(6-amino-5-cyano-3-ethyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] ester	morpholines; pyranopyrazole		low
(4-amino-3-ethyl-2-sulfanylidene-5-thiazolyl)-(4-morpholinyl)methanone	morpholines		low
LSM-19878	morpholines		low
2-(4-morpholinyl)-5-(1-piperidinylsulfonyl)benzoic acid [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] ester	morpholines		low
4-(4-morpholinyl)-3-nitro-N-(2-thiazolyl)benzamide	morpholines		low
2-(1-adamantyl)-N-[2,5-diethoxy-4-(4-morpholinyl)phenyl]acetamide	morpholines		low
2-[2,5-diethoxy-4-(4-morpholinyl)anilino]-1-(4-methyl-1-piperidinyl)-1-propanone	morpholines		low
[4-[bis(4-morpholinyl)phosphoryl]-1-methyl-2-pyrrolyl]-bis(4-morpholinyl)-sulfanylidenephosphorane	morpholines		low
5-benzoyl-6-methyl-4-[4-(4-morpholinyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one	morpholines		low
purmorphamine	aromatic ether; morpholines; purines; secondary amino compound	osteogenesis regulator; SMO receptor agonist	low
(3r)-((2,3-dihydro-5-methyl-3-((4-morpholinyl)methyl)pyrrolo-(1,2,3-de)-1,4-benzoxazin-6-yl)(1-naphthalenyl))methanone	morpholines; naphthyl ketone; organic heterotricyclic compound; synthetic cannabinoid	analgesic; apoptosis inhibitor; neuroprotective agent	low
molsidomine	ethyl ester; morpholines; oxadiazole; zwitterion	antioxidant; apoptosis inhibitor; cardioprotective agent; nitric oxide donor; vasodilator agent	low
DPI2	benzenes; morpholines; secondary carboxamide; tertiary amino compound; thiazolidinone	ferroptosis inducer	low
N-(3-methylphenyl)-4-[4-(4-morpholinyl)-3-nitrophenyl]-1-phthalazinamine	morpholines		low
rivaroxaban	aromatic amide; lactam; monocarboxylic acid amide; morpholines; organochlorine compound; oxazolidinone; thiophenes	anticoagulant; EC 3.4.21.6 (coagulation factor Xa) inhibitor	low
pi103	aromatic amine; morpholines; organic heterotricyclic compound; phenols; tertiary amino compound	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; mTOR inhibitor	low
zm 447439	aromatic ether; benzamides; morpholines; polyether; quinazolines; secondary amino compound; tertiary amino compound	antineoplastic agent; apoptosis inducer; Aurora kinase inhibitor	low
tae226	morpholines		low
flumorph	aromatic ether; enamide; morpholines; organofluorine compound; tertiary carboxamide		low
epoxomicin	morpholines; tripeptide	proteasome inhibitor	low
MI-63	azaspiro compound; monochlorobenzenes; monofluorobenzenes; morpholines; oxindoles; pyrrolidines; secondary carboxamide	apoptosis inducer	low
chir 090	acetylenic compound; benzamides; hydroxamic acid; L-threonine derivative; morpholines	antimicrobial agent; EC 3.5.1.108 (UDP-3-O-acyl-N-acetylglucosamine deacetylase) inhibitor; lipopolysaccharide biosynthesis inhibitor	low
carfilzomib	epoxide; morpholines; tetrapeptide	antineoplastic agent; proteasome inhibitor	low
zstk474	benzimidazoles; morpholines; organofluorine compound; triamino-1,3,5-triazine	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor	low
1-(4-bromophenyl)-3-[[[4-(4-morpholinyl)-3-nitrophenyl]-oxomethyl]amino]thiourea	morpholines		low
4-[(2-heptan-3-yl-1,3-dioxolan-4-yl)methyl]-4-methylmorpholin-4-ium	morpholines		low
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-morpholinyl)phenyl]-3-imidazo[1,2-a]pyrazinamine	morpholines		low
buparlisib	aminopyridine; aminopyrimidine; morpholines; organofluorine compound	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor	low
ku 0063794	benzyl alcohols; monomethoxybenzene; morpholines; pyridopyrimidine; tertiary amino compound	antineoplastic agent; mTOR inhibitor	low
gdc 0941	indazoles; morpholines; piperazines; sulfonamide; thienopyrimidine	EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor	low
lde225	aminopyridine; aromatic ether; benzamides; biphenyls; morpholines; organofluorine compound; tertiary amino compound	antineoplastic agent; Hedgehog signaling pathway inhibitor; SMO receptor antagonist	low
quizartinib	benzoimidazothiazole; isoxazoles; morpholines; phenylureas	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; necroptosis inhibitor	low
navitoclax	aryl sulfide; monochlorobenzenes; morpholines; N-sulfonylcarboxamide; organofluorine compound; piperazines; secondary amino compound; sulfone; tertiary amino compound	antineoplastic agent; apoptosis inducer; B-cell lymphoma 2 inhibitor	low
n-(cyanomethyl)-4-(2-((4-(4-morpholinyl)phenyl)amino)-4-pyrimidinyl)benzamide	aminopyrimidine; benzamides; morpholines; nitrile; secondary amino compound; tertiary amino compound	anti-anaemic agent; antineoplastic agent; apoptosis inducer; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor	low
cobicistat	1,3-thiazoles; carbamate ester; monocarboxylic acid amide; morpholines; ureas	P450 inhibitor	low
(5-(2,4-bis((3s)-3-methylmorpholin-4-yl)pyrido(2,3-d)pyrimidin-7-yl)-2-methoxyphenyl)methanol	benzyl alcohols; morpholines; pyridopyrimidine; tertiary amino compound	antineoplastic agent; apoptosis inducer; mTOR inhibitor	low
alectinib	aromatic ketone; morpholines; nitrile; organic heterotetracyclic compound; piperidines	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
3-fluorophenmetrazine	morpholines		low
HG-10-102-01	aminopyrimidine; aromatic ether; monocarboxylic acid amide; morpholines; organochlorine compound; secondary amino compound	EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor	low
MLI-2	aromatic ether; cyclopropanes; indazoles; morpholines; pyrimidines; tertiary amino compound	EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor	low
aprepitant	(trifluoromethyl)benzenes; cyclic acetal; morpholines; triazoles	antidepressant; antiemetic; neurokinin-1 receptor antagonist; peripheral nervous system drug; substance P receptor antagonist	low
2-[ethyl-[(4-oxo-1H-quinazolin-2-yl)methyl]amino]-N-[4-(4-morpholinyl)phenyl]acetamide	morpholines		low
ver 52296	aromatic amide; isoxazoles; monocarboxylic acid amide; morpholines; resorcinols	angiogenesis inhibitor; antineoplastic agent; Hsp90 inhibitor	low
2-hydroxy-3-(5-((morpholin-4-yl)methyl)pyridin-2-yl)-1h-indole-5-carbonitrile	hydroxyindoles; morpholines; nitrile; pyridines; tertiary amino compound	antineoplastic agent; apoptosis inducer; EC 2.7.11.26 (tau-protein kinase) inhibitor; tau aggregation inhibitor	low
amitrole	aromatic amine; triazoles	carotenoid biosynthesis inhibitor; EC 1.11.1.6 (catalase) inhibitor; herbicide	low
anastrozole	nitrile; triazoles	antineoplastic agent; EC 1.14.14.14 (aromatase) inhibitor	low
estazolam	triazoles; triazolobenzodiazepine	anticonvulsant; anxiolytic drug; GABA modulator	low
liquid crystal polymer	conazole fungicide; dichlorobenzene; organobromine compound; oxolanes; triazole fungicide; triazoles	antifungal agrochemical; EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor	low
letrozole	nitrile; triazoles	antineoplastic agent; EC 1.14.14.14 (aromatase) inhibitor	low
nefazodone	aromatic ether; monochlorobenzenes; N-alkylpiperazine; N-arylpiperazine; triazoles	alpha-adrenergic antagonist; analgesic; antidepressant; serotonergic antagonist; serotonin uptake inhibitor	low
systhane	monochlorobenzenes; nitrile; triazoles		low
guanazole	aromatic amine; triazoles	antineoplastic agent; DNA synthesis inhibitor; EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor	low
drometrizole	triazoles		low
suritozole	triazoles		low
triadimefon	aromatic ether; hemiaminal ether; ketone; monochlorobenzenes; triazoles		low
azaconazole	conazole fungicide; cyclic ketal; dichlorobenzene; dioxolane; triazole fungicide; triazoles	antifungal agrochemical; EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor	low
propiconazole	conazole fungicide; cyclic ketal; dichlorobenzene; triazole fungicide; triazoles	antifungal agrochemical; EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor; environmental contaminant; xenobiotic	low
itraconazole	aromatic ether; conazole antifungal drug; cyclic ketal; dichlorobenzene; dioxolane; N-arylpiperazine; triazole antifungal drug; triazoles	EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor; Hedgehog signaling pathway inhibitor; P450 inhibitor	low
loxtidine	aromatic ether; piperidines; primary alcohol; triazoles	H2-receptor antagonist	low
1,2,4-triazole-3-carboxamide	aromatic amide; monocarboxylic acid amide; primary carboxamide; triazoles	drug metabolite; human urinary metabolite	low
hexaconazole	dichlorobenzene; tertiary alcohol; triazoles	chelator	low
flusilazole	conazole fungicide; monofluorobenzenes; organosilicon compound; triazole fungicide; triazoles	antifungal agrochemical; EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor; environmental contaminant; xenobiotic	low
2-(3',5'-di-tert-butyl-2'-hydroxyphenyl)-5-chlorobenzotriazole	triazoles		low
tetraconazole	dichlorobenzene; ether; organofluorine compound; triazoles		low
tebuconazole	monochlorobenzenes; tertiary alcohol; triazoles		low
cyproconazole	cyclopropanes; monochlorobenzenes; tertiary alcohol; triazoles		low
4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile	monochlorobenzenes; nitrile; triazoles		low
difenoconazole	aromatic ether; conazole fungicide; cyclic ketal; dioxolane; triazole fungicide; triazoles	antifungal agrochemical; EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor; environmental contaminant; xenobiotic	low
metconazole	conazole fungicide; cyclopentanols; monochlorobenzenes; tertiary alcohol; triazole fungicide; triazoles	antifungal agrochemical; EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor	low
n-(2,4-dichloro-5-(4-(difluoromethyl)-4,5-dihydro-3-methyl-5-oxo-1h-1,2,4-triazol-1-yl)phenyl)methanesulfonamide	dichlorobenzene; organofluorine compound; sulfonamide; triazoles	agrochemical; EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor; herbicide	low
fluquinconazole	conazole fungicide; dichlorobenzene; organofluorine compound; quinazolines; triazole fungicide; triazoles	antifungal agrochemical; EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor	low
azocyclotin	organotin acaricide; triazoles		low
bitertanol	aromatic ether; biphenyls; secondary alcohol; triazoles		low
penconazole	dichlorobenzene; triazoles		low
flutriafol	monofluorobenzenes; tertiary alcohol; triazoles		low
triazolealanine	non-proteinogenic alpha-amino acid; triazoles		low
tazobactam	penicillanic acids; triazoles	antiinfective agent; antimicrobial agent; EC 3.5.2.6 (beta-lactamase) inhibitor	low
forasartan	benzenes; pyridines; tetrazoles; triazoles	angiotensin receptor antagonist; antihypertensive agent	low
cafenstrole	benzenes; sulfone; triazoles	agrochemical; antimitotic; herbicide	low
deferasirox	benzoic acids; monocarboxylic acid; phenols; triazoles	iron chelator	low
fosfluconazole	conazole antifungal drug; triazole antifungal drug; triazoles	prodrug	low
ravuconazole	1,3-thiazoles; fluorobenzenes; nitrile; tertiary alcohol; triazoles	antifungal drug; antileishmanial agent; EC 1.14.14.154 (sterol 14alpha-demethylase) inhibitor; ergosterol biosynthesis inhibitor	low
posaconazole	aromatic ether; conazole antifungal drug; N-arylpiperazine; organofluorine compound; oxolanes; triazole antifungal drug; triazoles	trypanocidal drug	low
N3-(1,3,5-trimethyl-4-pyrazolyl)-1H-1,2,4-triazole-3,5-diamine	triazoles		low
4,5-diphenyl-1,2,3-triazole	benzenes; ring assembly; triazoles		low
2-[[5-[4-(1-piperidinylsulfonyl)phenyl]-1H-1,2,4-triazol-3-yl]thio]-N-(2-thiazolyl)acetamide	triazoles		low
N-(3-hydroxyphenyl)-2-[[4-methyl-5-[4-(4-morpholinylsulfonyl)phenyl]-1,2,4-triazol-3-yl]thio]acetamide	triazoles		low
3-[5-(2-methoxyethylthio)-4-methyl-1,2,4-triazol-3-yl]benzonitrile	triazoles		low
2-[[4-(3-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]thio]acetic acid	triazoles		low
2-[[4-(2,5-dimethylphenyl)-5-(2-methyl-3-furanyl)-1,2,4-triazol-3-yl]thio]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide	triazoles		low
N-[2-(4-methoxyphenyl)-6-methyl-5-benzotriazolyl]-3-pyridinecarboxamide	triazoles		low
2-[[5-[(2-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]thio]acetic acid ethyl ester	triazoles		low
N-(3,4-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)thio]acetamide	triazoles		low
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)thio]ethanone	triazoles		low
N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-[[4-propyl-5-(2-pyridinyl)-1,2,4-triazol-3-yl]thio]acetamide	triazoles		low
5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-amine	triazoles		low
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)thio]-N-(4-phenyl-2-thiazolyl)acetamide	triazoles		low
7-(methoxymethyl)-3-(2-methoxyphenyl)-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one	triazoles		low
2-[[4-methyl-5-[4-(4-morpholinylsulfonyl)phenyl]-1,2,4-triazol-3-yl]thio]-N-(4-methylphenyl)acetamide	triazoles		low
N-cyclopentyl-2-[[4-methyl-5-[4-(4-morpholinylsulfonyl)phenyl]-1,2,4-triazol-3-yl]thio]acetamide	triazoles		low
4-amino-3-(2-furyl)-5-mercapto-1,2,4-triazole	triazoles		low
3-(3,5-dimethoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione	triazoles		low
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]thio]acetic acid propan-2-yl ester	isopropyl ester; triazoles		low
6-(2,5-dimethoxyphenyl)-3-(3-propan-2-yloxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine	triazoles		low
2-[5-[(2-chlorophenyl)methylthio]-4-(2-furanylmethyl)-1,2,4-triazol-3-yl]pyridine	triazoles		low
2-[5-[(2,4-dichlorophenyl)methylthio]-4-(2-furanylmethyl)-1,2,4-triazol-3-yl]pyridine	triazoles		low
2-[5-[(4-bromophenyl)methylthio]-4-(2-furanylmethyl)-1,2,4-triazol-3-yl]pyridine	triazoles		low
2-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione	triazoles		low
4-[[[4-(2-furanylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]thio]methyl]benzonitrile	triazoles		low
N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-2-thiophenecarboxamide	triazoles		low
2-[[[5-(3-chlorophenyl)-4-(2-furanylmethyl)-1,2,4-triazol-3-yl]thio]methyl]-1H-benzimidazole	triazoles		low
5-(4-chlorophenyl)-4h-1,2,4-triazole-3-thiol	triazoles		low
5-(4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione	triazoles		low
4-cyclohexyl-3-(3-pyridinyl)-1H-1,2,4-triazole-5-thione	triazoles		low
4-cyclohexyl-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione	triazoles		low
5-(2-phenyl-4-triazolyl)-2H-tetrazole	triazoles		low
4-(4-chlorophenyl)-3-(2-quinolinyl)-1H-1,2,4-triazole-5-thione	triazoles		low
N-[6-methyl-2-(4-methylphenyl)-5-benzotriazolyl]-3-pyridinecarboxamide	triazoles		low
3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine	triazoles		low
2-[[(4-phenyl-1,2,4-triazol-3-yl)thio]methyl]imidazo[1,2-a]pyrimidine	triazoles		low
2-[(5-anilino-4-phenyl-4H-1,2,4-triazol-3-yl)thio]acetic acid	triazoles		low
4-(2,5-dimethylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione	triazoles		low
2-(4-fluorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine	triazoles		low
1-(2-chloro-6-fluorophenyl)-[1,2,4]triazolo[4,3-a]quinoline	triazoles		low
6-methoxy-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine	triazoles		low
4-(2-furanylmethyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione	triazoles		low
N-[2-(4-methoxyphenyl)-5-benzotriazolyl]butanamide	triazoles		low
3-[(4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione	triazoles		low
4-(4-chlorophenyl)-3-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione	triazoles		low
3-(3-nitrophenyl)-4-(phenylmethyl)-1H-1,2,4-triazole-5-thione	triazoles		low
4-prop-2-enyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione	triazoles		low
2-(2,4-dimethylphenyl)-5-benzotriazolamine	triazoles		low
N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-2,2,2-trichloroacetamide	triazoles		low
4-(3-chlorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione	triazoles		low
1-[3-(4-chlorophenyl)-5-(methylthio)-1,2,4-triazol-1-yl]-1-butanone	triazoles		low
[3-(4-chlorophenyl)-5-(methylthio)-1,2,4-triazol-1-yl]-(2-furanyl)methanone	triazoles		low
3-(2-furanyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione	triazoles		low
3-(1,3-dimethyl-4-pyrazolyl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione	triazoles		low
4-(2-methylphenyl)-3-(5-methyl-3-thiophenyl)-1H-1,2,4-triazole-5-thione	triazoles		low
4-(3-methylphenyl)-3-(5-propyl-3-thiophenyl)-1H-1,2,4-triazole-5-thione	triazoles		low
3-(1,3-benzodioxol-5-yl)-4-(2,5-dimethylphenyl)-1H-1,2,4-triazole-5-thione	triazoles		low
3-(1-benzothiophen-3-yl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione	triazoles		low
4-(3-methylphenyl)-3-(5-propan-2-yl-3-thiophenyl)-1H-1,2,4-triazole-5-thione	triazoles		low
3-(4,5-dimethyl-3-thiophenyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione	triazoles		low
3-(2-methyl-3-furanyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione	triazoles		low
2-[[4-(2,4-dimethylphenyl)-5-(3-pyridinyl)-1,2,4-triazol-3-yl]thio]acetamide	triazoles		low
(5-amino-3-phenyl-1,2,4-triazol-1-yl)-(2-methoxyphenyl)methanone	triazoles		low
N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-4,6-dimethyl-2-pyrimidinamine	triazoles		low
3-(4-ethoxyphenyl)-4-(phenylmethyl)-1H-1,2,4-triazole-5-thione	triazoles		low
4-(4-methylphenyl)-3-(2-pyrazinyl)-1H-1,2,4-triazole-5-thione	triazoles		low
3-[4-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridazin-6-one	triazoles		low
3-[5-(2-furanyl)-1H-pyrazol-3-yl]-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione	triazoles		low
4-(4-chlorophenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione	triazoles		low
4-phenyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione	triazoles		low
4-(2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione	triazoles		low
2-[[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)thio]methyl]benzonitrile	triazoles		low
4-[[5-[(3,4-dichlorophenyl)methylthio]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine	triazoles		low
secinh3	triazoles		low
2-(2-methylphenoxy)-N-[2-(4-methylphenyl)-5-benzotriazolyl]acetamide	triazoles		low
4-(4-bromophenyl)-3-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione	triazoles		low
N-(4-Methoxybenzoyl)-2-{[4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanehydrazonic acid	triazoles		low
1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[4-(1-pyrrolidinylsulfonyl)phenyl]-1,2,4-triazol-3-yl]thio]ethanone	triazoles		low
7-anilino-1-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylic acid ethyl ester	triazoles		low
2-[[5-(2-furanyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]thio]-N-(1H-indazol-6-yl)acetamide	triazoles		low
N-(1,3-benzodioxol-5-yl)-2-[[4-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]thio]acetamide	triazoles		low
5-[[[4-(4-fluorophenyl)-5-(phenylmethyl)-1,2,4-triazol-3-yl]thio]methyl]-3-thiophen-2-yl-1,2,4-oxadiazole	triazoles		low
6-(2,3-dihydroindol-1-ylmethyl)-3-phenylthiazolo[2,3-c][1,2,4]triazole	triazoles		low
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-4-triazolecarboxylic acid ethyl ester	triazoles		low
3-(2,3-dimethyl-1H-indol-5-yl)-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione	triazoles		low
2-[[4-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]thio]-N-(phenylmethyl)acetamide	triazoles		low
N-(2-phenyl-5-benzotriazolyl)-2,3-dihydro-1,4-benzodioxin-6-carboxamide	triazoles		low
4-(2-chlorophenyl)-3-(5-methyl-3-phenyl-4-isoxazolyl)-1H-1,2,4-triazole-5-thione	triazoles		low
4-(4-methoxyphenyl)-3-(4-methylphenyl)-5-[(4-nitrophenyl)methylthio]-1,2,4-triazole	triazoles		low
6-amino-1-(4-chlorophenyl)-2-oxo-4-(1,2,4-triazol-1-ylmethyl)-5-pyrimidinecarbonitrile	monochlorobenzenes; nitrile; pyrimidone; triazoles		low
1-[[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]thio]-1-oxoethyl]amino]-3-phenylthiourea	triazoles		low
4-cyano-5-[[2-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]thio]-1-oxoethyl]amino]-3-methyl-2-thiophenecarboxylic acid ethyl ester	triazoles		low
4-butyl-3-(5-ethyl-3-thiophenyl)-1H-1,2,4-triazole-5-thione	triazoles		low
4-butyl-3-(5-propan-2-yl-3-thiophenyl)-1H-1,2,4-triazole-5-thione	triazoles		low
4-butyl-3-(3-methyl-2-thiophenyl)-1H-1,2,4-triazole-5-thione	triazoles		low
4-(1-benzotriazolyl)-3,5-dinitrobenzonitrile	triazoles		low
4-(2-bromo-4-methylphenyl)-3-[5-(2-furanyl)-1H-pyrazol-3-yl]-1H-1,2,4-triazole-5-thione	triazoles		low
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione	triazoles		low
3-(1,3-benzodioxol-5-yl)-4-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione	triazoles		low
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione	triazoles		low
N-[4-[(3,4-dimethyl-5-isoxazolyl)sulfamoyl]phenyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)thio]acetamide	triazoles		low
3-(4-bromophenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione	triazoles		low
N-(1,3-benzothiazol-2-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]thio]acetamide	triazoles		low
1-(benzenesulfonyl)-3-(4-methoxyphenyl)-5-(methylthio)-1,2,4-triazole	triazoles		low
1-[5-(2-furanylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-2-(4-methoxyphenyl)ethanone	triazoles		low
4-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione	triazoles		low
[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone	triazoles		low
4-phenyl-3-[2-(phenylmethylthio)ethyl]-1H-1,2,4-triazole-5-thione	triazoles		low
4-hexyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione	triazoles		low
3-(1,3-benzodioxol-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione	triazoles		low
2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]thio]-N-[(2-furanylmethylamino)-oxomethyl]acetamide	triazoles		low
2-[[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)thio]methyl]-1,3-benzothiazole	triazoles		low
2-[[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]thio]methyl]-1,3-benzothiazole	triazoles		low
N,N-diethyl-3-[5-(ethylthio)-4-(phenylmethyl)-1,2,4-triazol-3-yl]benzenesulfonamide	triazoles		low
2-[[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)thio]methyl]-1,3-benzothiazole	triazoles		low
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]thio]-N-[(2-furanylmethylamino)-oxomethyl]acetamide	triazoles		low
3-(methylthio)-5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole	triazoles		low
2-methoxy-4-[3-(2-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol	triazoles		low
3-(2,2-dimethoxyethyl)-4-phenyl-1H-1,2,4-triazole-5-thione	triazoles		low
2-[3-(4-pyridyl)-1H-1,2,4-triazol-5-yl]pyridine	triazoles		low
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(4-fluorophenyl)sulfonylethylthio]-1H-1,2,4-triazol-5-one	triazoles		low
3-[[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)thio]methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione	triazoles		low
S-[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl] 5-(phenylethynyl)furan-2-carbothioate	acetylenic compound; furans; organofluorine compound; thioester; triazoles		low
4-(1-phenylethyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione	triazoles		low
2-(5-phenyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione	triazoles		low
2-[[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]thio]methyl]-5-phenyl-1,3,4-oxadiazole	triazoles		low
1-[2,5-dimethyl-1-(2-oxolanylmethyl)-3-pyrrolyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)thio]ethanone	triazoles		low
6-amino-5-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]thio]-1-oxoethyl]-1,3-dimethylpyrimidine-2,4-dione	triazoles		low
N-[[5-[(4-chlorophenyl)methylthio]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline	triazoles		low
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)thio]acetic acid methyl ester	triazoles		low
2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]thio]acetonitrile	triazoles		low
2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thio]-N-(5-methyl-3-isoxazolyl)acetamide	triazoles		low
2-[[3-(4-fluorophenyl)-7-triazolo[4,5-d]pyrimidinyl]thio]butanoic acid ethyl ester	triazoles		low
2-phenyl-5-(1-piperidinyl)-4-triazolecarbonitrile	triazoles		low
3-(4-bromophenyl)-4-(2-furanylmethyl)-1H-1,2,4-triazole-5-thione	triazoles		low
1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-propanone	triazoles		low
N-(2-furanylmethyl)-2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio]acetamide	triazoles		low
5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyphenyl)-4-triazolecarboxamide	triazoles		low
6-[(2-chlorophenyl)methyl]-3-(3-methoxyphenyl)-7-triazolo[4,5-d]pyrimidinone	triazoles		low
4-(4-methyl-1-oxido-2-triazol-1-iumyl)benzoic acid	triazoles		low
3-(4-fluorophenyl)-6-[2-oxo-2-(1-pyrrolidinyl)ethyl]-7-triazolo[4,5-d]pyrimidinone	triazoles		low
5-amino-1-(3,5-dimethylphenyl)-N-(phenylmethyl)-4-triazolecarboxamide	triazoles		low
6-[(2,5-dimethylphenyl)methyl]-3-(4-fluorophenyl)-7-triazolo[4,5-d]pyrimidinone	triazoles		low
2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thio]-N-(2-oxolanylmethyl)acetamide	triazoles		low
2-[[3-(4-methoxyphenyl)-7-triazolo[4,5-d]pyrimidinyl]thio]-N-(2-oxolanylmethyl)acetamide	triazoles		low
epoxiconazole	epoxide; monochlorobenzenes; monofluorobenzenes; triazoles		low
N-(3,4-dimethylphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)thio]acetamide	triazoles		low
5-methyl-2-(2-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-one	triazoles		low
3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione	triazoles		low
4-butyl-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione	triazoles		low
2-methyl-N'-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)thio]-1-oxoethyl]benzohydrazide	triazoles		low
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one	triazoles		low
4-(2-methylcyclohexyl)-3-(3-pyridinyl)-1H-1,2,4-triazole-5-thione	triazoles		low
4-(2-fluorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one	triazoles		low
1-[5-(2-furanylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-2-phenylethanone	triazoles		low
3-(1,5-dimethyl-3-pyrazolyl)-4-phenyl-1H-1,2,4-triazole-5-thione	triazoles		low
4-(3,4-dimethylphenyl)-3-(5-methyl-3-isoxazolyl)-1H-1,2,4-triazole-5-thione	triazoles		low
2-[4-(3-fluorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile	triazoles		low
2-[[4-phenyl-5-(propylthio)-1,2,4-triazol-3-yl]methylthio]-1,3-benzothiazole	triazoles		low
3-(4-chloro-1,5-dimethyl-3-pyrazolyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione	triazoles		low
6-amino-1,3-dimethyl-5-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]thio]-1-oxoethyl]pyrimidine-2,4-dione	triazoles		low
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]thio]-N-(3-methoxyphenyl)-2-phenylacetamide	triazoles		low
6-[[4-(3-methylphenyl)-5-(propan-2-ylthio)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione	triazoles		low
4-(4-chlorophenyl)-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione	triazoles		low
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(2-pyridinyl)-1-benzimidazolyl]methyl]-1H-1,2,4-triazole-5-thione	triazoles		low
3-[[4-phenyl-5-(propylthio)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one	triazoles		low
N-(3,5-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-[(1-methyl-2-pyrrolyl)methyl]-1,2,4-triazol-3-yl]thio]acetamide	triazoles		low
N-[(4-fluorophenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-[(1-methyl-2-pyrrolyl)methyl]-1,2,4-triazol-3-yl]thio]acetamide	triazoles		low
N-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methyl-2-pyrrolyl)methyl]-1,2,4-triazol-3-yl]thio]acetamide	triazoles		low
2-[[4-(4-fluorophenyl)-5-[(1-methyl-2-pyrrolyl)methyl]-1,2,4-triazol-3-yl]thio]-N-(2-oxolanylmethyl)acetamide	triazoles		low
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(4-fluorophenyl)-5-[(1-methyl-2-pyrrolyl)methyl]-1,2,4-triazol-3-yl]thio]acetamide	triazoles		low
3-(4-fluorophenyl)-6-(1-pyrrolidinyl)-[1,2,4]triazolo[4,3-b]pyridazine	triazoles		low
N-(5-methyl-3-isoxazolyl)-2-[[4-(2-methylphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]thio]acetamide	triazoles		low
2-[3-(3-methoxyphenyl)-7-oxo-6-triazolo[4,5-d]pyrimidinyl]-N-(2-oxolanylmethyl)acetamide	triazoles		low
N-(5-methyl-3-isoxazolyl)-2-[[3-(3-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thio]acetamide	triazoles		low
N-(2-oxolanylmethyl)-2-[[3-(3-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thio]acetamide	triazoles		low
1-(4-morpholinyl)-2-[[3-(2-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thio]ethanone	triazoles		low
N-(2-oxolanylmethyl)-2-(7-oxo-3-phenyl-6-triazolo[4,5-d]pyrimidinyl)acetamide	triazoles		low
1-(4-morpholinyl)-2-[[3-(3-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thio]ethanone	triazoles		low
6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-(4-ethoxyphenyl)-7-triazolo[4,5-d]pyrimidinone	triazoles		low
cefatrizine	amino acid amide; carboxylic acid; cephalosporin; phenols; semisynthetic derivative; triazoles	antibacterial drug; EC 2.7.11.20 (elongation factor 2 kinase) inhibitor	low
uniconazole	monochlorobenzenes; secondary alcohol; triazoles		low
diniconazole	dichlorobenzene; olefinic compound; secondary alcohol; triazoles		low
prothioconazole	cyclopropanes; monochlorobenzenes; tertiary alcohol; thiocarbonyl compound; triazoles		low
r 115866	aromatic amine; benzothiazoles; secondary amino compound; triazoles		low
methampicillin	monochlorobenzenes; tertiary alcohol; triazoles	brassinosteroid biosynthesis inhibitor	low
2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thio]-N-(5-methyl-3-isoxazolyl)acetamide	triazoles		low
sm 164	benzenes; organic heterobicyclic compound; secondary carboxamide; triazoles	antineoplastic agent; apoptosis inducer; radiosensitizing agent	low
3-(2,5-dimethoxyphenyl)-6-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine	triazoles		low
[2-(2-methoxyethyl)-1-piperidinyl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-3-isoxazolyl]methanone	triazoles		low
suvorexant	1,3-benzoxazoles; aromatic amide; diazepine; organochlorine compound; triazoles	central nervous system depressant; orexin receptor antagonist	low
6-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine	triazoles		low
3-(2-chlorophenyl)-6-(3-cyclopentyloxy-4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine	triazoles		low
6-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2,5-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine	triazoles		low
6-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine	triazoles		low
6-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(2-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine	triazoles		low
3-(2-chlorophenyl)-6-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine	triazoles		low
6-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(2,5-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine	triazoles		low
6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine	triazoles		low
3-(2-chlorophenyl)-6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine	triazoles		low
6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(2-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine	triazoles		low
6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(2,5-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine	triazoles		low
6-[4-methoxy-3-(3-oxolanyloxy)phenyl]-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine	triazoles		low
3-(2-chlorophenyl)-6-[4-methoxy-3-(3-oxolanyloxy)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine	triazoles		low
3-(2-fluorophenyl)-6-[4-methoxy-3-(3-oxolanyloxy)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine	triazoles		low
6-[4-methoxy-3-(3-oxolanyloxy)phenyl]-3-[2-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine	triazoles		low
3-(2,5-dimethoxyphenyl)-6-[4-methoxy-3-(3-oxolanyloxy)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine	triazoles		low
2-[5-[(3,4-dichlorophenyl)methylthio]-4-(2-furanylmethyl)-1,2,4-triazol-3-yl]pyridine	triazoles		low
lesinurad	aryl sulfide; cyclopropanes; monocarboxylic acid; naphthalenes; organobromine compound; triazoles	uricosuric drug	low
MK-8353	aromatic ether; dihydropyridine; indazoles; methyl sulfide; N-alkylpyrrolidine; pyridines; pyrrolidinecarboxamide; secondary carboxamide; tertiary carboxamide; triazoles	antineoplastic agent; apoptosis inducer; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor	low
2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1H-1,2,4-triazol-1-yl)propan-2-ol	(trifluoromethyl)benzenes; aromatic ether; monochlorobenzenes; tertiary alcohol; triazoles		low
5-amino-2-phenyl-3H-triazolo[4,5-d]pyrimidin-7-one	triazoles		low
3-(4-methoxyphenyl)-1-methyl-1H-1,2,4-triazol-5-ol	ring assembly; triazoles		low
sta 9090	ring assembly; triazoles		low
aristolochic acid i	aristolochic acids; aromatic ether; C-nitro compound; cyclic acetal; monocarboxylic acid; organic heterotetracyclic compound	carcinogenic agent; metabolite; mutagen; nephrotoxin; toxin	low
formal glycol	cyclic acetal; dioxolane		low
spectinomycin	cyclic acetal; cyclic hemiketal; cyclic ketone; pyranobenzodioxin; secondary alcohol; secondary amino compound	antibacterial drug; antimicrobial agent; bacterial metabolite	low
cephalotaxine	benzazepine alkaloid fundamental parent; benzazepine alkaloid; cyclic acetal; enol ether; organic heteropentacyclic compound; secondary alcohol; tertiary amino compound		low
artemether	artemisinin derivative; cyclic acetal; organic peroxide; semisynthetic derivative; sesquiterpenoid	antimalarial	low
allocryptopine	aromatic ether; cyclic acetal; cyclic ketone; dibenzazecine alkaloid; organic heterotetracyclic compound; tertiary amino compound		low
versicolorin c	cyclic acetal; organic heteropentacyclic compound; p-quinones; polyphenol	Aspergillus metabolite	low
aristolochic acid ii	aristolochic acids; aromatic ether; C-nitro compound; cyclic acetal; monocarboxylic acid; organic heterotetracyclic compound	carcinogenic agent; metabolite; mutagen; nephrotoxin; toxin	low
cubebin	benzodioxoles; cyclic acetal; lactol; lignan; secondary alcohol	analgesic; anti-inflammatory agent; antimicrobial agent; histamine antagonist; plant metabolite; trypanocidal drug	low
schizandrin b	aromatic ether; cyclic acetal; organic heterotetracyclic compound; oxacycle; tannin	anti-asthmatic agent; anti-inflammatory agent; antilipemic drug; antioxidant; apoptosis inhibitor; hepatoprotective agent; nephroprotective agent; neuroprotective agent; plant metabolite	low
aristolochic acid D	aristolochic acids; aromatic ether; C-nitro compound; cyclic acetal; monocarboxylic acid; organic heterotetracyclic compound	carcinogenic agent; metabolite; nephrotoxin; toxin	low
stephenanthrine	cyclic acetal; organic heterotetracyclic compound; tertiary amino compound		low
aristolochic acid c	aristolochic acids; aromatic ether; C-nitro compound; cyclic acetal; monocarboxylic acid; organic heterotetracyclic compound	carcinogenic agent; metabolite; mutagen; nephrotoxin; toxin	low
corynoline	benzophenanthridine alkaloid; cyclic acetal; isoquinolines; organic heterohexacyclic compound; secondary alcohol	antineoplastic agent; EC 3.1.1.7 (acetylcholinesterase) inhibitor; hepatoprotective agent; metabolite	low
noscapine	aromatic ether; benzylisoquinoline alkaloid; cyclic acetal; isobenzofuranone; organic heterobicyclic compound; organic heterotricyclic compound; tertiary amino compound	antineoplastic agent; antitussive; apoptosis inducer; plant metabolite	low
LSM-1290	benzazepine alkaloid; cyclic acetal		low
deltaline	acetate ester; cyclic acetal; diterpene alkaloid; organic polycyclic compound; tertiary alcohol; tertiary amino compound		low
teniposide	aromatic ether; beta-D-glucoside; cyclic acetal; furonaphthodioxole; gamma-lactone; monosaccharide derivative; phenols; thiophenes	antineoplastic agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor	low
versicolorin a	cyclic acetal; organic heteropentacyclic compound; p-quinones; polyphenol	Aspergillus metabolite; carcinogenic agent	low
pulmicort	11beta-hydroxy steroid; 20-oxo steroid; 21-hydroxy steroid; 3-oxo-Delta(1),Delta(4)-steroid; cyclic acetal; glucocorticoid; primary alpha-hydroxy ketone	anti-inflammatory drug; bronchodilator agent; drug allergen	low
sirolimus	antibiotic antifungal drug; cyclic acetal; cyclic ketone; ether; macrolide lactam; organic heterotricyclic compound; secondary alcohol	antibacterial drug; anticoronaviral agent; antineoplastic agent; bacterial metabolite; geroprotector; immunosuppressive agent; mTOR inhibitor	low
everolimus	cyclic acetal; cyclic ketone; ether; macrolide lactam; primary alcohol; secondary alcohol	anticoronaviral agent; antineoplastic agent; geroprotector; immunosuppressive agent; mTOR inhibitor	low
artesunate	artemisinin derivative; cyclic acetal; dicarboxylic acid monoester; hemisuccinate; semisynthetic derivative; sesquiterpenoid	antimalarial; antineoplastic agent; ferroptosis inducer	low
bielschowskysin	acetate ester; cyclic acetal; diterpenoid; gamma-lactone; organic heterohexacyclic compound	antimalarial; antineoplastic agent; metabolite	low
avilamycin a	benzoate ester; cyclic acetal; dichlorobenzene; oligosaccharide derivative; ortho ester; oxaspiro compound; phenols; tertiary alpha-hydroxy ketone	antimicrobial agent; bacterial metabolite	low
oxypaeoniflora	4-hydroxybenzoate ester; beta-D-glucoside; bridged compound; cyclic acetal; lactol; monoterpene glycoside	plant metabolite	low
carlactone	cyclic acetal; gamma-lactone	plant hormone	low
paeoniflorigenone	alicyclic ketone; benzoate ester; bridged compound; cyclic acetal; lactol; monoterpenoid	neuromuscular agent; plant metabolite	low
acephate	mixed diacylamine; organic thiophosphate; organothiophosphate insecticide; phosphoramide	acaricide; agrochemical; EC 3.1.1.7 (acetylcholinesterase) inhibitor	low
methamidophos	organic thiophosphate; organothiophosphate insecticide; phosphoramide	acaricide; agrochemical; avicide	low
tetraisopropylpyrophosphamide	phosphoramide		low
mipafox	phosphoramide		low
triethylenephosphoramide	phosphoramide		low
hempa	phosphoramide	insect sterilant; mutagen	low
meturedepa	phosphoramide		low
azetepa	phosphoramide		low
metepa	phosphoramide		low
phosphoglycocyamine	guanidinoacetic acids; phosphoramide		low
bay-k-8644	(trifluoromethyl)benzenes; C-nitro compound; dihydropyridine; methyl ester		low
bicalutamide	(trifluoromethyl)benzenes; monocarboxylic acid amide; monofluorobenzenes; nitrile; sulfone; tertiary alcohol		low
fenfluramine	(trifluoromethyl)benzenes; secondary amino compound	appetite depressant; serotonergic agonist; serotonin uptake inhibitor	low
fipronil	(trifluoromethyl)benzenes; dichlorobenzene; nitrile; primary amino compound; pyrazoles; sulfoxide		low
fluoxetine	(trifluoromethyl)benzenes; aromatic ether; secondary amino compound		low
flutamide	(trifluoromethyl)benzenes; monocarboxylic acid amide	androgen antagonist; antineoplastic agent	low
luvox	(trifluoromethyl)benzenes		low
leflunomide	(trifluoromethyl)benzenes; isoxazoles; monocarboxylic acid amide	antineoplastic agent; antiparasitic agent; EC 1.3.98.1 [dihydroorotate oxidase (fumarate)] inhibitor; EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor; hepatotoxic agent; immunosuppressive agent; non-steroidal anti-inflammatory drug; prodrug; pyrimidine synthesis inhibitor; tyrosine kinase inhibitor	low
mabuterol	(trifluoromethyl)benzenes		low
1-(3-trifluoromethylphenyl)piperazine	(trifluoromethyl)benzenes; N-arylpiperazine	environmental contaminant; psychotropic drug; serotonergic agonist; xenobiotic	low
nilutamide	(trifluoromethyl)benzenes; C-nitro compound; imidazolidinone	androgen antagonist; antineoplastic agent	low
norfluoxetine	(trifluoromethyl)benzenes		low
ns 1619	(trifluoromethyl)benzenes; benzimidazoles; phenols	potassium channel opener	low
trifluralin	(trifluoromethyl)benzenes; C-nitro compound; substituted aniline	agrochemical; environmental contaminant; herbicide; xenobiotic	low
benzotrifluoride	(trifluoromethyl)benzenes; fluorohydrocarbon	environmental contaminant; NMR chemical shift reference compound; solvent	low
3-trifluoromethylphenol	(trifluoromethyl)benzenes		low
2-trifluoromethylbenzoic acid	(trifluoromethyl)benzenes; benzoic acids		low
4-trifluoromethylaniline	(trifluoromethyl)benzenes; substituted aniline	metabolite	low
4-(trifluoromethyl)benzoic acid	(trifluoromethyl)benzenes; benzoic acids		low
fluometuron	(trifluoromethyl)benzenes; 3-(3,4-substituted-phenyl)-1,1-dimethylurea	agrochemical; environmental contaminant; herbicide; photosystem-II inhibitor; xenobiotic	low
norflurazone	(trifluoromethyl)benzenes; organochlorine compound; pyridazinone; secondary amino compound	agrochemical; carotenoid biosynthesis inhibitor; herbicide	low
flutolanil	(trifluoromethyl)benzenes; aromatic ether; benzamides; benzanilide fungicide	antifungal agrochemical; EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor	low
fluvalinate	(trifluoromethyl)benzenes; aromatic ether; monochlorobenzenes; nitrile; organochlorine acaricide; organochlorine insecticide; organofluorine acaricide; organofluorine insecticide	agrochemical; pyrethroid ester acaricide; pyrethroid ester insecticide	low
flordipine	(trifluoromethyl)benzenes		low
flucofuron	(trifluoromethyl)benzenes; monochlorobenzenes; organochlorine pesticide; organofluorine pesticide; phenylureas	epitope	low
4-trifluoromethylphenol	(trifluoromethyl)benzenes; phenols	drug metabolite; marine xenobiotic metabolite	low
morniflumate	(trifluoromethyl)benzenes		low
isoxaflutole	(trifluoromethyl)benzenes; aromatic ketone; cyclopropanes; isoxazoles; sulfone	agrochemical; EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor; proherbicide	low
raiser	(trifluoromethyl)benzenes; organochlorine compound; pyrrolidines	agrochemical; carotenoid biosynthesis inhibitor; herbicide	low
fluazinam	(trifluoromethyl)benzenes; aminopyridine; C-nitro compound; chloropyridine; monochlorobenzenes; secondary amino compound	allergen; antifungal agrochemical; apoptosis inducer; environmental contaminant; xenobiotic	low
diflufenican	(trifluoromethyl)benzenes; aromatic ether; pyridinecarboxamide	carotenoid biosynthesis inhibitor; environmental contaminant; herbicide; xenobiotic	low
flufenoxuron	(trifluoromethyl)benzenes; benzoylurea insecticide; difluorobenzene; monochlorobenzenes; monofluorobenzenes	mite growth regulator	low
nitisinone	(trifluoromethyl)benzenes; C-nitro compound; cyclohexanones; mesotrione	EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor	low
tafenoquine	(trifluoromethyl)benzenes; aminoquinoline; aromatic ether; primary amino compound; secondary amino compound		low
1-(2-(4-aminophenyl)ethyl)-4-(3-trifluoromethylphenyl)piperazine	(trifluoromethyl)benzenes; N-alkylpiperazine; N-arylpiperazine; primary arylamine; substituted aniline	geroprotector; serotonergic agonist	low
histamine trifluoromethyl-toluidide	(trifluoromethyl)benzenes		low
xaliproden	(trifluoromethyl)benzenes; naphthalenes; tertiary amino compound; tetrahydropyridine	serotonergic agonist	low
cinacalcet	(trifluoromethyl)benzenes; naphthalenes; secondary amino compound	calcimimetic; P450 inhibitor	low
torcetrapib	(trifluoromethyl)benzenes; carbamate ester; quinolines	anticholesteremic drug; CETP inhibitor	low
sorafenib	(trifluoromethyl)benzenes; aromatic ether; monochlorobenzenes; phenylureas; pyridinecarboxamide	angiogenesis inhibitor; anticoronaviral agent; antineoplastic agent; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor; ferroptosis inducer; tyrosine kinase inhibitor	low
s 1033	(trifluoromethyl)benzenes; imidazoles; pyridines; pyrimidines; secondary amino compound; secondary carboxamide	anticoronaviral agent; antineoplastic agent; tyrosine kinase inhibitor	low
2-(3-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole	(trifluoromethyl)benzenes		low
1-[[(2-methyl-3-furanyl)-oxomethyl]amino]-3-[2-(trifluoromethyl)phenyl]thiourea	(trifluoromethyl)benzenes		low
N-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylsulfonyl-4-piperidinecarboxamide	(trifluoromethyl)benzenes		low
1-cyclopropyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylic acid dimethyl ester	(trifluoromethyl)benzenes		low
4,6-bis(1-pyrrolidinyl)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine	(trifluoromethyl)benzenes		low
2-[2-(2,4-dichloro-5-propan-2-yloxyanilino)-2-oxoethyl]sulfinyl-N-[3-(trifluoromethyl)phenyl]acetamide	(trifluoromethyl)benzenes		low
N-propan-2-yl-3-(trifluoromethyl)benzamide	(trifluoromethyl)benzenes		low
LSM-18426	(trifluoromethyl)benzenes		low
1-[[(2-chlorophenyl)-oxomethyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea	(trifluoromethyl)benzenes		low
1-[[(4-ethoxyanilino)-sulfanylidenemethyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea	(trifluoromethyl)benzenes		low
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide	(trifluoromethyl)benzenes		low
1-[2-[2-[3-(trifluoromethyl)phenoxy]ethoxy]ethyl]-1,2,4-triazole	(trifluoromethyl)benzenes		low
N'-cyano-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidamide	(trifluoromethyl)benzenes		low
4-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine	(trifluoromethyl)benzenes		low
N'2-[3-(trifluoromethyl)benzoyl]-3-aminopyrazine-2-carbohydrazide	(trifluoromethyl)benzenes		low
2-[3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole	(trifluoromethyl)benzenes		low
4-fluoro-N-[3-[2-nitro-4-(trifluoromethyl)anilino]propyl]benzamide	(trifluoromethyl)benzenes		low
vicriviroc	(trifluoromethyl)benzenes		low
fipronil sulfone	(trifluoromethyl)benzenes; dichlorobenzene; nitrile; pyrazoles; sulfone	marine xenobiotic metabolite	low
6-amino-2-ethyl-8-[2-(trifluoromethyl)phenyl]-1,6,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile	(trifluoromethyl)benzenes		low
1-(1-tert-butyl-5-tetrazolyl)-N-(2-furanylmethyl)-N-(phenylmethyl)-1-[4-(trifluoromethyl)phenyl]methanamine	(trifluoromethyl)benzenes		low
1-(1-tert-butyl-5-tetrazolyl)-N-[(4-fluorophenyl)methyl]-N-(2-furanylmethyl)-1-[4-(trifluoromethyl)phenyl]methanamine	(trifluoromethyl)benzenes		low
3-(benzenesulfonyl)-2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide	(trifluoromethyl)benzenes		low
2-[4-oxo-2-(1-piperidinyl)-5-thiazolyl]-N-[3-(trifluoromethyl)phenyl]acetamide	(trifluoromethyl)benzenes		low
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-piperidinecarboxylic acid [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] ester	(trifluoromethyl)benzenes		low
2-thiophen-2-yl-N-[5-[[4-(trifluoromethyl)phenyl]methylthio]-1,3,4-thiadiazol-2-yl]acetamide	(trifluoromethyl)benzenes		low
2-cyano-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]acetohydrazide	(trifluoromethyl)benzenes		low
travoprost	(trifluoromethyl)benzenes; isopropyl ester; prostaglandins Falpha	antiglaucoma drug; antihypertensive agent; ophthalmology drug; prodrug; prostaglandin receptor agonist	low
fluprostenol	(trifluoromethyl)benzenes; hydroxy monocarboxylic acid; prostaglandins Falpha	abortifacient; antiglaucoma drug; antihypertensive agent; female contraceptive drug; prostaglandin receptor agonist	low
fluvoxamine	(trifluoromethyl)benzenes; 5-methoxyvalerophenone O-(2-aminoethyl)oxime	antidepressant; anxiolytic drug; serotonin uptake inhibitor	low
ridogrel	(trifluoromethyl)benzenes		low
arteflene	(trifluoromethyl)benzenes		low
2-(4-fluoro-3-(trifluoromethyl)phenoxy)-n-(phenylmethyl)butanamide	(trifluoromethyl)benzenes; aromatic ether; monocarboxylic acid amide; monofluorobenzenes		low
bay-k-8644, (-)-isomer	(trifluoromethyl)benzenes; methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate		low
bay-k-8644	(trifluoromethyl)benzenes; methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate		low
dutasteride	(trifluoromethyl)benzenes; aza-steroid; delta-lactam	antihyperplasia drug; EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor	low
5,7-dimethyl-3-[3-(trifluoromethyl)phenyl]azo-1H-pyrazolo[1,5-a]pyrimidin-2-one	(trifluoromethyl)benzenes		low
fluvoxamine maleate	(trifluoromethyl)benzenes		low
gw843682x	(trifluoromethyl)benzenes		low
bms201038	(trifluoromethyl)benzenes; benzamides; fluorenes; piperidines	anticholesteremic drug; MTP inhibitor	low
bms 191011	(trifluoromethyl)benzenes		low
regorafenib	(trifluoromethyl)benzenes; aromatic ether; monochlorobenzenes; monofluorobenzenes; phenylureas; pyridinecarboxamide	antineoplastic agent; hepatotoxic agent; tyrosine kinase inhibitor	low
N-(6-fluoro-1H-indazol-5-yl)-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxamide	(trifluoromethyl)benzenes		low
cyflumetofen	(trifluoromethyl)benzenes; 2-methoxyethyl ester; beta-ketoester; nitrile		low
alpha(-(cyclopropylcarbonyl)-2-(methyvlsulfonyl)-beta-oxo-4-(trifluromethyl)benzenepropanenitrile)	(trifluoromethyl)benzenes; aromatic ketone; beta-diketone; cyclopropanes; nitrile; sulfone	agrochemical; EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor; herbicide	low
mdv 3100	(trifluoromethyl)benzenes; benzamides; imidazolidinone; monofluorobenzenes; nitrile; thiocarbonyl compound	androgen antagonist; antineoplastic agent	low
gsk 461364	(trifluoromethyl)benzenes		low
[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-[(2R,4R)-2-(4-hydroxybutoxy)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-yl]methanone	(trifluoromethyl)benzenes		low
1-(1-piperidinyl)-3-[4-[[2-[4-(trifluoromethyl)phenyl]ethylamino]methyl]phenoxy]-2-propanol	(trifluoromethyl)benzenes		low
(2R,4R)-N-(1H-benzimidazol-2-ylmethyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide	(trifluoromethyl)benzenes		low
3-[4-(trifluoromethyl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydroisoxazole-5-carboxamide	(trifluoromethyl)benzenes		low
(5S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-phenyl-4,5-dihydroimidazol-2-amine	(trifluoromethyl)benzenes		low
(5R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-butyl-4,5-dihydroimidazol-2-amine	(trifluoromethyl)benzenes		low
WAY-316606	(trifluoromethyl)benzenes; piperidines; secondary amino compound; sulfonamide; sulfone	secreted frizzled-related protein 1 inhibitor	low
(2R)-3-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]amino]-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]-1-propanol	(trifluoromethyl)benzenes		low
ponatinib	(trifluoromethyl)benzenes; acetylenic compound; benzamides; imidazopyridazine; N-methylpiperazine	antineoplastic agent; tyrosine kinase inhibitor	low
SL-327	(trifluoromethyl)benzenes; enamine; nitrile; organic sulfide; primary amino compound; substituted aniline	EC 2.7.12.2 (mitogen-activated protein kinase kinase) inhibitor; neuroprotective agent	low
N-[[1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-4-triazolyl]methyl]cyclohexanecarboxamide	(trifluoromethyl)benzenes		low
scyx 7158	(trifluoromethyl)benzenes		low
N-(5-methyl-3-isoxazolyl)-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]-3-indolyl]sulfonyl]acetamide	(trifluoromethyl)benzenes		low
monepantel	(trifluoromethyl)benzenes; aromatic ether; aryl sulfide; nitrile; secondary carboxamide	anthelminthic drug; nematicide	low
tak-632	(trifluoromethyl)benzenes; aromatic ether; benzothiazoles; cyclopropylcarboxamide; monofluorobenzenes; nitrile; secondary carboxamide	antineoplastic agent; apoptosis inducer; B-Raf inhibitor; EC 2.7.11.26 (tau-protein kinase) inhibitor; necroptosis inhibitor	low
fluvoxamino acid	(trifluoromethyl)benzenes		low
gsk-5498a	(trifluoromethyl)benzenes; difluorobenzene; pyrazoles; secondary carboxamide	calcium channel blocker	low
N-(4-methyl-2-pyridinyl)-4-[3-(trifluoromethyl)anilino]-1-piperidinecarbothioamide	(trifluoromethyl)benzenes		low
teriflunomide	(trifluoromethyl)benzenes; aromatic amide; enamide; enol; nitrile; secondary carboxamide	drug metabolite; EC 1.3.98.1 [dihydroorotate oxidase (fumarate)] inhibitor; hepatotoxic agent; non-steroidal anti-inflammatory drug; tyrosine kinase inhibitor	low
DDR1-IN-1	(trifluoromethyl)benzenes; aromatic ether; benzamides; N-alkylpiperazine; oxindoles; secondary carboxamide	EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
xav939	(trifluoromethyl)benzenes; thiopyranopyrimidine	tankyrase inhibitor	low

Substance	Classes	Roles	Relationship Strength
alosetron	imidazoles; pyridoindole	antiemetic; gastrointestinal drug; serotonergic antagonist	low
benzquinamide	monocarboxylic acid amide	antiemetic; antipsychotic agent; H1-receptor antagonist; muscarinic antagonist; sedative	low
chlorpromazine	organochlorine compound; phenothiazines; tertiary amine	anticoronaviral agent; antiemetic; dopaminergic antagonist; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; phenothiazine antipsychotic drug	low
diphenidol	benzenes; piperidines; tertiary alcohol	antiemetic	low
diphenhydramine	ether; tertiary amino compound	anti-allergic agent; antidyskinesia agent; antiemetic; antiparkinson drug; antipruritic drug; antitussive; H1-receptor antagonist; local anaesthetic; muscarinic antagonist; oneirogen; sedative	low
domperidone	benzimidazoles; heteroarylpiperidine	antiemetic; dopaminergic antagonist	low
doxylamine	pyridines; tertiary amine	anti-allergic agent; antiemetic; antitussive; cholinergic antagonist; H1-receptor antagonist; histamine antagonist; sedative	low
droperidol	aromatic ketone; benzimidazoles; organofluorine compound	anaesthesia adjuvant; antiemetic; dopaminergic antagonist; first generation antipsychotic	low
haloperidol	aromatic ketone; hydroxypiperidine; monochlorobenzenes; organofluorine compound; tertiary alcohol	antidyskinesia agent; antiemetic; dopaminergic antagonist; first generation antipsychotic; serotonergic antagonist	low
metoclopramide	benzamides; monochlorobenzenes; substituted aniline; tertiary amino compound	antiemetic; dopaminergic antagonist; environmental contaminant; gastrointestinal drug; xenobiotic	low
perphenazine	N-(2-hydroxyethyl)piperazine; N-alkylpiperazine; organochlorine compound; phenothiazines	antiemetic; dopaminergic antagonist; phenothiazine antipsychotic drug	low
prochlorperazine	N-alkylpiperazine; N-methylpiperazine; organochlorine compound; phenothiazines	alpha-adrenergic antagonist; antiemetic; cholinergic antagonist; dopamine receptor D2 antagonist; dopaminergic antagonist; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; first generation antipsychotic	low
promazine	phenothiazines; tertiary amine	antiemetic; dopaminergic antagonist; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; H1-receptor antagonist; muscarinic antagonist; phenothiazine antipsychotic drug; serotonergic antagonist	low
promethazine	phenothiazines; tertiary amine	anti-allergic agent; anticoronaviral agent; antiemetic; antipruritic drug; H1-receptor antagonist; local anaesthetic; sedative	low
propofol	phenols	anticonvulsant; antiemetic; intravenous anaesthetic; radical scavenger; sedative	low
sulpiride	benzamides; N-alkylpyrrolidine; sulfonamide	antidepressant; antiemetic; antipsychotic agent; dopaminergic antagonist	low
thiethylperazine	N-methylpiperazine; phenothiazines	antiemetic; dopaminergic antagonist; histamine antagonist; muscarinic antagonist; phenothiazine antipsychotic drug; serotonergic antagonist	low
trifluoperazine	N-alkylpiperazine; N-methylpiperazine; organofluorine compound; phenothiazines	antiemetic; calmodulin antagonist; dopaminergic antagonist; EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor; EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor; phenothiazine antipsychotic drug	low
triflupromazine	organofluorine compound; phenothiazines; tertiary amine	anticoronaviral agent; antiemetic; dopaminergic antagonist; first generation antipsychotic	low
trimethobenzamide	benzamides; tertiary amino compound	antiemetic	low
promethazine hydrochloride	hydrochloride	anti-allergic agent; anticoronaviral agent; antiemetic; antipruritic drug; geroprotector; H1-receptor antagonist; local anaesthetic; sedative	low
cyclizine	N-alkylpiperazine	antiemetic; central nervous system depressant; cholinergic antagonist; H1-receptor antagonist; local anaesthetic	low
buclizine	monochlorobenzenes; N-alkylpiperazine	antiemetic; central nervous system depressant; cholinergic antagonist; histamine antagonist; local anaesthetic	low
methylprednisolone	6-methylprednisolone; primary alpha-hydroxy ketone; tertiary alpha-hydroxy ketone	adrenergic agent; anti-inflammatory drug; antiemetic; environmental contaminant; neuroprotective agent; xenobiotic	low
diphenhydramine hydrochloride	hydrochloride; organoammonium salt	anti-allergic agent; antiemetic; antiparkinson drug; antipruritic drug; H1-receptor antagonist; local anaesthetic; muscarinic antagonist; sedative	low
zingerone	methyl ketone; monomethoxybenzene; phenols	anti-inflammatory agent; antiemetic; antioxidant; flavouring agent; fragrance; plant metabolite; radiation protective agent	low
alosetron hydrochloride	hydrochloride	antiemetic; serotonergic antagonist	low
fk 1052	imidazoles; organic heterotricyclic compound	antiemetic; serotonergic antagonist	low
levosulpiride	sulpiride	antidepressant; antiemetic; antipsychotic agent; dopaminergic antagonist	low
cinnarizine	diarylmethane; N-alkylpiperazine; olefinic compound	anti-allergic agent; antiemetic; calcium channel blocker; geroprotector; H1-receptor antagonist; histamine antagonist; muscarinic antagonist	low
pachypodol	dihydroxyflavone; trimethoxyflavone	antiemetic; plant metabolite	low
palonosetron	azabicycloalkane; delta-lactam; organic heterotricyclic compound	antiemetic; serotonergic antagonist	low
cyclizine hydrochloride	hydrochloride	antiemetic; central nervous system depressant; cholinergic antagonist; H1-receptor antagonist	low
netupitant	aminopyridine; monocarboxylic acid amide; N-alkylpiperazine; N-arylpiperazine; organofluorine compound; toluenes	antiemetic; neurokinin-1 receptor antagonist	low
rs 25259-197	hydrochloride	antiemetic; serotonergic antagonist	low
rolapitant	azaspiro compound; ether; organofluorine compound; piperidines; pyrrolidin-2-ones	antiemetic; neurokinin-1 receptor antagonist	low
olanzapine	benzodiazepine; N-arylpiperazine; N-methylpiperazine	antiemetic; dopaminergic antagonist; histamine antagonist; muscarinic antagonist; second generation antipsychotic; serotonergic antagonist; serotonin uptake inhibitor	low
aprepitant	(trifluoromethyl)benzenes; cyclic acetal; morpholines; triazoles	antidepressant; antiemetic; neurokinin-1 receptor antagonist; peripheral nervous system drug; substance P receptor antagonist	low
aminolevulinic acid	4-oxo monocarboxylic acid; amino acid zwitterion; delta-amino acid	antineoplastic agent; dermatologic drug; Escherichia coli metabolite; human metabolite; mouse metabolite; photosensitizing agent; plant metabolite; prodrug; Saccharomyces cerevisiae metabolite	low
pyrazinamide	monocarboxylic acid amide; N-acylammonia; pyrazines	antitubercular agent; prodrug	low
uracil	pyrimidine nucleobase; pyrimidone	allergen; Daphnia magna metabolite; Escherichia coli metabolite; human metabolite; mouse metabolite; prodrug; Saccharomyces cerevisiae metabolite	low
acemetacin	carboxylic ester; indol-3-yl carboxylic acid; monocarboxylic acid; monochlorobenzenes; N-acylindole	EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug; prodrug	low
amifostine anhydrous	diamine; organic thiophosphate	antioxidant; prodrug; radiation protective agent	low
amodiaquine	aminoquinoline; organochlorine compound; phenols; secondary amino compound; tertiary amino compound	anticoronaviral agent; antimalarial; drug allergen; EC 2.1.1.8 (histamine N-methyltransferase) inhibitor; non-steroidal anti-inflammatory drug; prodrug	low
ampiroxicam	acetal; aminopyridine; benzothiazine; etabonate ester; monocarboxylic acid amide; sulfonamide	analgesic; antirheumatic drug; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-steroidal anti-inflammatory drug; prodrug	low
azathioprine	aryl sulfide; C-nitro compound; imidazoles; thiopurine	antimetabolite; antineoplastic agent; carcinogenic agent; DNA synthesis inhibitor; hepatotoxic agent; immunosuppressive agent; prodrug	low
chlorazepate	1,4-benzodiazepinone	anticonvulsant; anxiolytic drug; GABA modulator; prodrug	low
dacarbazine	imidazoles; monocarboxylic acid amide; triazene derivative	alkylating agent; antineoplastic agent; carcinogenic agent; prodrug	low
dipivefrin	ethanolamines; pivalate ester	adrenergic agonist; antiglaucoma drug; ophthalmology drug; prodrug; sympathomimetic agent	low
dipyrone	amino sulfonic acid; pyrazoles	anti-inflammatory agent; antipyretic; antirheumatic drug; cyclooxygenase 3 inhibitor; non-narcotic analgesic; peripheral nervous system drug; prodrug	low
etanidazole	C-nitro compound; imidazoles; monocarboxylic acid amide	alkylating agent; antineoplastic agent; prodrug; radiosensitizing agent	low
brl 42810	2-aminopurines; acetate ester	antiviral drug; prodrug	low
flucytosine	aminopyrimidine; nucleoside analogue; organofluorine compound; pyrimidine antifungal drug; pyrimidone	prodrug	low
fluphenazine depot	decanoate ester; N-alkylpiperazine; organofluorine compound; phenothiazines	dopaminergic antagonist; phenothiazine antipsychotic drug; prodrug	low
leflunomide	(trifluoromethyl)benzenes; isoxazoles; monocarboxylic acid amide	antineoplastic agent; antiparasitic agent; EC 1.3.98.1 [dihydroorotate oxidase (fumarate)] inhibitor; EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor; hepatotoxic agent; immunosuppressive agent; non-steroidal anti-inflammatory drug; prodrug; pyrimidine synthesis inhibitor; tyrosine kinase inhibitor	low
loxoprofen	cyclopentanones; monocarboxylic acid	antipyretic; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug; prodrug	low
metronidazole	C-nitro compound; imidazoles; primary alcohol	antiamoebic agent; antibacterial drug; antimicrobial agent; antiparasitic agent; antitrichomonal drug; environmental contaminant; prodrug; radiosensitizing agent; xenobiotic	low
midodrine	amino acid amide; aromatic ether; secondary alcohol	alpha-adrenergic agonist; prodrug; sympathomimetic agent; vasoconstrictor agent	low
nabumetone	methoxynaphthalene; methyl ketone	cyclooxygenase 2 inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug; prodrug	low
nitroglycerin	nitroglycerol	explosive; muscle relaxant; nitric oxide donor; prodrug; tocolytic agent; vasodilator agent; xenobiotic	low
4-phenylbutyric acid	monocarboxylic acid	antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor; prodrug	low
proglumetacin	aromatic ether; benzamides; carboxylic ester; monochlorobenzenes; N-acylindole; N-alkylpiperazine	antipyretic; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; lipoxygenase inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug; prodrug	low
salicylsalicylic acid	benzoate ester; benzoic acids; phenols; salicylates	antineoplastic agent; antirheumatic drug; EC 3.5.2.6 (beta-lactamase) inhibitor; hypoglycemic agent; non-narcotic analgesic; non-steroidal anti-inflammatory drug; prodrug	low
4-phenylbutyric acid, sodium salt	organic sodium salt	EC 3.5.1.98 (histone deacetylase) inhibitor; geroprotector; neuroprotective agent; orphan drug; prodrug	low
suxibuzone	hemisuccinate; monocarboxylic acid; pyrazolidines	antirheumatic drug; non-narcotic analgesic; non-steroidal anti-inflammatory drug; peripheral nervous system drug; prodrug	low
tazarotene	acetylenic compound; ethyl ester; pyridines; retinoid; thiochromane	keratolytic drug; prodrug; teratogenic agent	low
temozolomide	imidazotetrazine; monocarboxylic acid amide; triazene derivative	alkylating agent; antineoplastic agent; prodrug	low
prednisone	11-oxo steroid; 17alpha-hydroxy steroid; 20-oxo steroid; 21-hydroxy steroid; 3-oxo-Delta(1),Delta(4)-steroid; C21-steroid; glucocorticoid; primary alpha-hydroxy ketone; tertiary alpha-hydroxy ketone	adrenergic agent; anti-inflammatory drug; antineoplastic agent; immunosuppressive agent; prodrug	low
levodopa	amino acid zwitterion; dopa; L-tyrosine derivative; non-proteinogenic L-alpha-amino acid	allelochemical; antidyskinesia agent; antiparkinson drug; dopaminergic agent; hapten; human metabolite; mouse metabolite; neurotoxin; plant growth retardant; plant metabolite; prodrug	low
tributyrin	butyrate ester; triglyceride	antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor; prodrug; protective agent	low
mestranol	17beta-hydroxy steroid; aromatic ether; terminal acetylenic compound	prodrug; xenoestrogen	low
1,4-butanediol	butanediol; glycol	neurotoxin; prodrug; protic solvent	low
lucanthone	thioxanthenes	adjuvant; antineoplastic agent; EC 5.99.1.2 (DNA topoisomerase) inhibitor; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; mutagen; photosensitizing agent; prodrug; schistosomicide drug	low
psilocybin	organic phosphate; tertiary amino compound; tryptamine alkaloid	fungal metabolite; hallucinogen; prodrug; serotonergic agonist	low
azaribine	acetate ester; N-glycosyl-1,2,4-triazine	antipsoriatic; prodrug	low
doxifluridine	organofluorine compound; pyrimidine 5'-deoxyribonucleoside	antimetabolite; antineoplastic agent; prodrug	low
diloxanide furoate	carboxylic ester; furans; organochlorine compound; tertiary carboxamide	antiamoebic agent; prodrug	low
pn 401	acetate ester; uridines	neuroprotective agent; orphan drug; prodrug	low
beclomethasone dipropionate	11beta-hydroxy steroid; 20-oxo steroid; 3-oxo-Delta(1),Delta(4)-steroid; chlorinated steroid; corticosteroid; enone; glucocorticoid; propanoate ester; steroid ester	anti-arrhythmia drug; anti-asthmatic drug; anti-inflammatory drug; prodrug	low
olsalazine	azobenzenes; dicarboxylic acid	non-steroidal anti-inflammatory drug; prodrug	low
ancitabine	diol; organic heterotricyclic compound	antimetabolite; antineoplastic agent; prodrug	low
fludarabine phosphate	nucleoside analogue; organofluorine compound; purine arabinonucleoside monophosphate	antimetabolite; antineoplastic agent; antiviral agent; DNA synthesis inhibitor; immunosuppressive agent; prodrug	low
carbimazole	1,3-dihydroimidazole-2-thiones; carbamate ester	antithyroid drug; prodrug	low
pivampicillin	penicillanic acid ester; pivaloyloxymethyl ester	prodrug	low
bitolterol	carboxylic ester; diester; ethanolamines; secondary alcohol; secondary amino compound	anti-asthmatic drug; beta-adrenergic agonist; bronchodilator agent; prodrug	low
lovastatin	delta-lactone; fatty acid ester; hexahydronaphthalenes; polyketide; statin (naturally occurring)	anticholesteremic drug; antineoplastic agent; Aspergillus metabolite; prodrug	low
simvastatin	delta-lactone; fatty acid ester; hexahydronaphthalenes; statin (semi-synthetic)	EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor; EC 3.4.24.83 (anthrax lethal factor endopeptidase) inhibitor; ferroptosis inducer; geroprotector; prodrug	low
bambuterol hydrochloride	carbamate ester; hydrochloride; phenylethanolamines	anti-asthmatic drug; beta-adrenergic agonist; bronchodilator agent; EC 3.1.1.7 (acetylcholinesterase) inhibitor; prodrug; sympathomimetic agent	low
bambuterol	carbamate ester; phenylethanolamines	anti-asthmatic drug; beta-adrenergic agonist; bronchodilator agent; EC 3.1.1.7 (acetylcholinesterase) inhibitor; prodrug; sympathomimetic agent; tocolytic agent	low
quinapril	dicarboxylic acid monoester; ethyl ester; isoquinolines; tertiary carboxamide	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; prodrug	low
cilazapril, anhydrous	dicarboxylic acid monoester; ethyl ester; pyridazinodiazepine	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; prodrug	low
gemcitabine	organofluorine compound; pyrimidine 2'-deoxyribonucleoside	antimetabolite; antineoplastic agent; antiviral drug; DNA synthesis inhibitor; EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor; environmental contaminant; immunosuppressive agent; photosensitizing agent; prodrug; radiosensitizing agent; xenobiotic	low
lamivudine	monothioacetal; nucleoside analogue; oxacycle; primary alcohol	allergen; anti-HBV agent; antiviral drug; EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor; HIV-1 reverse transcriptase inhibitor; prodrug	low
irinotecan	carbamate ester; delta-lactone; N-acylpiperidine; pyranoindolizinoquinoline; ring assembly; tertiary alcohol; tertiary amino compound	antineoplastic agent; apoptosis inducer; EC 5.99.1.2 (DNA topoisomerase) inhibitor; prodrug	low
adefovir dipivoxil	6-aminopurines; carbonate ester; ether; organic phosphonate	antiviral drug; DNA synthesis inhibitor; HIV-1 reverse transcriptase inhibitor; nephrotoxic agent; prodrug	low
capecitabine	carbamate ester; cytidines; organofluorine compound	antimetabolite; antineoplastic agent; prodrug	low
baicalin	dihydroxyflavone; glucosiduronic acid; glycosyloxyflavone; monosaccharide derivative	antiatherosclerotic agent; antibacterial agent; anticoronaviral agent; antineoplastic agent; antioxidant; cardioprotective agent; EC 2.7.7.48 (RNA-directed RNA polymerase) inhibitor; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; ferroptosis inhibitor; neuroprotective agent; non-steroidal anti-inflammatory drug; plant metabolite; prodrug	low
oseltamivir	acetamides; amino acid ester; cyclohexenecarboxylate ester; primary amino compound	antiviral drug; EC 3.2.1.18 (exo-alpha-sialidase) inhibitor; environmental contaminant; prodrug; xenobiotic	low
lenampicillin	ketene acetal; penicillanic acid ester	prodrug	low
droxicam	organic heterotricyclic compound; pyridines	cyclooxygenase 1 inhibitor; hepatotoxic agent; non-narcotic analgesic; non-steroidal anti-inflammatory drug; platelet aggregation inhibitor; prodrug	low
talampicillin	penicillanic acid ester	prodrug	low
prednisolone phosphate	11beta-hydroxy steroid; 17alpha-hydroxy steroid; 20-oxo steroid; 3-oxo-Delta(1),Delta(4)-steroid; glucocorticoid; steroid phosphate; tertiary alpha-hydroxy ketone	anti-inflammatory agent; antineoplastic agent; glucocorticoid receptor agonist; prodrug	low
irinotecan hydrochloride	hydrochloride	antineoplastic agent; apoptosis inducer; EC 5.99.1.2 (DNA topoisomerase) inhibitor; prodrug	low
benzoylmetronidazole	benzoate ester	antibacterial drug; antimicrobial agent; antiparasitic agent; antitrichomonal drug; prodrug	low
zofenopril	aryl sulfide; L-proline derivative; N-acyl-L-amino acid; thioester	anticonvulsant; apoptosis inhibitor; cardioprotective agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; prodrug; vasodilator agent	low
droxidopa	catechols; L-tyrosine derivative	antihypertensive agent; prodrug; vasoconstrictor agent	low
fingolimod hydrochloride	hydrochloride	immunosuppressive agent; prodrug; sphingosine-1-phosphate receptor agonist	low
fingolimod	aminodiol; primary amino compound	antineoplastic agent; CB1 receptor antagonist; immunosuppressive agent; prodrug; sphingosine-1-phosphate receptor agonist	low
amdinocillin pivoxil	penicillanic acid ester; penicillin; pivaloyloxymethyl ester	antibacterial drug; antiinfective agent; prodrug	low
parecoxib	isoxazoles; N-sulfonylcarboxamide	cyclooxygenase 2 inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug; prodrug	low
aminolevulinic acid hydrochloride	hydrochloride	antineoplastic agent; dermatologic drug; photosensitizing agent; prodrug	low
cefotiam hexetil	carboxylic ester	prodrug	low
fosamprenavir	sulfonamide	prodrug	low
nepafenac	monocarboxylic acid amide	cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug; prodrug	low
cyc 682	nitrile; nucleoside analogue; secondary carboxamide	antimetabolite; antineoplastic agent; DNA synthesis inhibitor; prodrug	low
methyl 5-aminolevulinate hydrochloride	hydrochloride	antineoplastic agent; dermatologic drug; photosensitizing agent; prodrug	low
methyl 5-aminolevulinate	delta-amino acid ester	antineoplastic agent; dermatologic drug; photosensitizing agent; prodrug	low
clorazepate dipotassium	potassium salt	anticonvulsant; anxiolytic drug; GABA modulator; prodrug	low
dabigatran etexilate	aromatic amide; benzimidazoles; beta-alanine derivative; carboxamidine; carboxylic ester; pyridines	anticoagulant; EC 3.4.21.5 (thrombin) inhibitor; prodrug	low
fosfluconazole	conazole antifungal drug; triazole antifungal drug; triazoles	prodrug	low
2-hydroxyestradiol	17beta-hydroxy steroid; 2-hydroxy steroid	carcinogenic agent; human metabolite; metabolite; mouse metabolite; prodrug	low
salicin	aromatic primary alcohol; aryl beta-D-glucoside; benzyl alcohols	antipyretic; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; metabolite; non-narcotic analgesic; non-steroidal anti-inflammatory drug; prodrug	low
bacampicillin	penicillanic acid ester	prodrug	low
tiazofurin	1,3-thiazoles; C-glycosyl compound; monocarboxylic acid amide	antineoplastic agent; EC 1.1.1.205 (IMP dehydrogenase) inhibitor; prodrug	low
rubitecan	C-nitro compound; delta-lactone; pyranoindolizinoquinoline; semisynthetic derivative; tertiary alcohol	antineoplastic agent; EC 5.99.1.2 (DNA topoisomerase) inhibitor; prodrug	low
dipyrone	organic sodium salt	anti-inflammatory agent; antipyretic; antirheumatic drug; cyclooxygenase 3 inhibitor; non-narcotic analgesic; peripheral nervous system drug; prodrug	low
sulindac	monocarboxylic acid; organofluorine compound; sulfoxide	analgesic; antineoplastic agent; antipyretic; apoptosis inducer; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug; prodrug; tocolytic agent	low
ethionamide	pyridines; thiocarboxamide	antilipemic drug; antitubercular agent; fatty acid synthesis inhibitor; leprostatic drug; prodrug	low
nelarabine	beta-D-arabinoside; monosaccharide derivative; purine nucleoside	antineoplastic agent; DNA synthesis inhibitor; prodrug	low
amrubicin	anthracycline antibiotic; methyl ketone; primary amino compound; quinone; tetracenes	antineoplastic agent; prodrug; topoisomerase II inhibitor	low
mycophenolate mofetil	carboxylic ester; ether; gamma-lactone; phenols; tertiary amino compound	anticoronaviral agent; EC 1.1.1.205 (IMP dehydrogenase) inhibitor; immunosuppressive agent; prodrug	low
uf 021	isopropyl ester; ketone; prostaglandins Falpha	antiglaucoma drug; antihypertensive agent; prodrug	low
travoprost	(trifluoromethyl)benzenes; isopropyl ester; prostaglandins Falpha	antiglaucoma drug; antihypertensive agent; ophthalmology drug; prodrug; prostaglandin receptor agonist	low
codeine	morphinane alkaloid; organic heteropentacyclic compound	antitussive; drug allergen; environmental contaminant; opioid analgesic; opioid receptor agonist; prodrug; xenobiotic	low
latanoprost	isopropyl ester; prostaglandins Falpha; triol	antiglaucoma drug; antihypertensive agent; EC 4.2.1.1 (carbonic anhydrase) inhibitor; prodrug	low
spirapril	azaspiro compound; dicarboxylic acid monoester; dipeptide; dithioketal; ethyl ester; pyrrolidinecarboxylic acid; secondary amino compound; tertiary carboxamide	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; prodrug	low
dextromethorphan	6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene	antitussive; environmental contaminant; neurotoxin; NMDA receptor antagonist; oneirogen; prodrug; xenobiotic	low
benazepril	benzazepine; dicarboxylic acid monoester; ethyl ester; lactam	EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; prodrug	low
ramipril	azabicycloalkane; cyclopentapyrrole; dicarboxylic acid monoester; dipeptide; ethyl ester	bradykinin receptor B2 agonist; cardioprotective agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; matrix metalloproteinase inhibitor; prodrug	low
enalapril maleate	maleate salt	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; prodrug	low
enalapril	dicarboxylic acid monoester; dipeptide	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; geroprotector; prodrug	low
heroin	morphinane alkaloid	mu-opioid receptor agonist; opioid analgesic; prodrug	low
imidapril	dicarboxylic acid monoester; dipeptide; ethyl ester; imidazolidines; N-acylurea; secondary amino compound	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; prodrug	low
ximelagatran	amidoxime; azetidines; carboxamide; ethyl ester; hydroxylamines; secondary amino compound; secondary carboxamide; tertiary carboxamide	anticoagulant; EC 3.4.21.5 (thrombin) inhibitor; prodrug; serine protease inhibitor	low
trandolapril	dicarboxylic acid monoester; dipeptide; ethyl ester; organic heterobicyclic compound; secondary amino compound; tertiary carboxamide	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; prodrug	low
tenofovir disoproxil fumarate	fumarate salt	antiviral drug; HIV-1 reverse transcriptase inhibitor; prodrug	low
cefditoren pivoxil	1,3-thiazoles; cephams; oxime O-ether; pivaloyloxymethyl ester	antibacterial drug; prodrug	low
dirithromycin	macrolide antibiotic	prodrug	low
cefpodoxime proxetil	carboxylic acid; carboxylic ester; cephalosporin	antibacterial drug; prodrug	low
gs-7340	6-aminopurines; ether; isopropyl ester; L-alanine derivative; phosphoramidate ester	antiviral drug; HIV-1 reverse transcriptase inhibitor; prodrug	low
abiraterone acetate	pyridines; sterol ester	antineoplastic agent; EC 1.14.99.9 (steroid 17alpha-monooxygenase) inhibitor; prodrug	low
ppi-0903	1,3-thiazoles; cephalosporin; iminium betaine; organic phosphoramidate; oxime O-ether; thiadiazoles	antibacterial drug; antimicrobial agent; prodrug	low
fluticasone furoate	11beta-hydroxy steroid; 2-furoate ester; 3-oxo-Delta(1),Delta(4)-steroid; corticosteroid; fluorinated steroid; steroid ester; thioester	anti-allergic agent; anti-asthmatic drug; prodrug	low
naproxen-n-butyl nitrate	carboxylic ester; methoxynaphthalene; nitrate ester	EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; nitric oxide donor; non-narcotic analgesic; non-steroidal anti-inflammatory drug; prodrug	low
varespladib methyl	aromatic ether; benzenes; indoles; methyl ester; primary carboxamide	anti-inflammatory drug; antidote; EC 3.1.1.4 (phospholipase A2) inhibitor; prodrug	low
selexipag	aromatic amine; ether; monocarboxylic acid amide; N-sulfonylcarboxamide; pyrazines; tertiary amino compound	orphan drug; platelet aggregation inhibitor; prodrug; prostacyclin receptor agonist; vasodilator agent	low
jte 607	hydrochloride	anti-inflammatory agent; antineoplastic agent; apoptosis inducer; cardioprotective agent; CPSF3 inhibitor; prodrug	low
penamecillin	penicillanic acid ester; semisynthetic derivative	antibacterial drug; prodrug	low
etc-1002	alpha,omega-dicarboxylic acid	antilipemic drug; EC 2.3.3.8 (ATP citrate synthase) inhibitor; prodrug	low
rx-3117	organofluorine compound; primary allylic alcohol; triol	antimetabolite; antineoplastic agent; apoptosis inducer; DNA synthesis inhibitor; prodrug	low
tedizolid phosphate	carbamate ester; organofluorine compound; oxazolidinone; phosphate monoester; pyridines; tetrazoles	antimicrobial agent; prodrug; protein synthesis inhibitor	low
azd 1152	anilide; monoalkyl phosphate; monofluorobenzenes; pyrazoles; quinazolines; secondary amino compound; secondary carboxamide; tertiary amino compound	antineoplastic agent; Aurora kinase inhibitor; prodrug	low
brl 15572	hydrochloride	prodrug; serotonergic antagonist	low
N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol hydrobromide	hydrobromide	dopamine agonist; prodrug	low
sk&f 77434	hydrobromide	dopamine agonist; prodrug	low
methylprednisolone suleptanate	organic sodium salt	anti-asthmatic drug; anti-inflammatory agent; glucocorticoid receptor agonist; prodrug	low
cefamandole nafate	organic sodium salt	antibacterial drug; prodrug	low
sofosbuvir	isopropyl ester; L-alanyl ester; nucleotide conjugate; organofluorine compound; phosphoramidate ester	antiviral drug; hepatitis C protease inhibitor; prodrug	low
ML-210	C-nitro compound; diarylmethane; isoxazoles; monochlorobenzenes; N-acylpiperazine; N-alkylpiperazine; tertiary carboxamide	antineoplastic agent; EC 1.11.1.9 (glutathione peroxidase) inhibitor; ferroptosis inducer; prodrug	low
aripiprazole lauroxil	aromatic ether; delta-lactam; dichlorobenzene; dodecanoate ester; N-alkylpiperazine; N-arylpiperazine; quinolone	H1-receptor antagonist; prodrug; second generation antipsychotic; serotonergic agonist	low
cgs 12066b	maleate salt	prodrug; serotonergic agonist	low
s 8932	aromatic amine; C-nucleoside; carboxylic ester; nitrile; phosphoramidate ester; pyrrolotriazine	anticoronaviral agent; antiviral drug; prodrug	low
tak 491	1,2,4-oxadiazole; aromatic ether; benzimidazoles; carboxylic ester; cyclic carbonate ester; dioxolane	angiotensin receptor antagonist; antihypertensive agent; prodrug	low
valganciclovir	L-valyl ester; purines	antiviral drug; prodrug	low
dabigatran etexilate	aromatic amide; benzimidazoles; beta-alanine derivative; carboxamidine; carboxylic ester; pyridines	anticoagulant; EC 3.4.21.5 (thrombin) inhibitor; prodrug	low
molnupiravir	isopropyl ester; ketoxime; nucleoside analogue	anticoronaviral agent; antiviral drug; prodrug	low
PF-07304814	aromatic ether; indolecarboxamide; L-leucine derivative; phosphate monoester; pyrrolidin-2-ones; secondary carboxamide	anticoronaviral agent; EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor; prodrug	low

Substance	Classes	Roles	Relationship Strength
aprepitant	(trifluoromethyl)benzenes; cyclic acetal; morpholines; triazoles	antidepressant; antiemetic; neurokinin-1 receptor antagonist; peripheral nervous system drug; substance P receptor antagonist	low
leflunomide	(trifluoromethyl)benzenes; isoxazoles; monocarboxylic acid amide	antineoplastic agent; antiparasitic agent; EC 1.3.98.1 [dihydroorotate oxidase (fumarate)] inhibitor; EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor; hepatotoxic agent; immunosuppressive agent; non-steroidal anti-inflammatory drug; prodrug; pyrimidine synthesis inhibitor; tyrosine kinase inhibitor	low
fosfluconazole	conazole antifungal drug; triazole antifungal drug; triazoles	prodrug	low
travoprost	(trifluoromethyl)benzenes; isopropyl ester; prostaglandins Falpha	antiglaucoma drug; antihypertensive agent; ophthalmology drug; prodrug; prostaglandin receptor agonist	low

Substance	Studies	Classes	Roles	First Year	Last Year	Average Age	Relationship Strength	1990's	2010's
betaine	1	amino-acid betaine; glycine derivative	fundamental metabolite	2016	2016	8.0	low	0	1
bupropion	1	aromatic ketone; monochlorobenzenes; secondary amino compound	antidepressant; environmental contaminant; xenobiotic	2016	2016	8.0	low	0	1
aminocaproic acid	1	amino acid zwitterion; epsilon-amino acid; omega-amino fatty acid	antifibrinolytic drug; hematologic agent; metabolite	2016	2016	8.0	low	0	1
niacin	1	pyridine alkaloid; pyridinemonocarboxylic acid; vitamin B3	antidote; antilipemic drug; EC 3.5.1.19 (nicotinamidase) inhibitor; Escherichia coli metabolite; human urinary metabolite; metabolite; mouse metabolite; plant metabolite; vasodilator agent	2016	2016	8.0	low	0	1
pyrazinamide	1	monocarboxylic acid amide; N-acylammonia; pyrazines	antitubercular agent; prodrug	2016	2016	8.0	low	0	1
pyridoxine	1	hydroxymethylpyridine; methylpyridines; monohydroxypyridine; vitamin B6	cofactor; Escherichia coli metabolite; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite	2016	2016	8.0	low	0	1
thiamine	1	primary alcohol; vitamin B1	Escherichia coli metabolite; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite	2016	2016	8.0	low	0	1
phenytoin	1	imidazolidine-2,4-dione	anticonvulsant; drug allergen; sodium channel blocker; teratogenic agent	2016	2016	8.0	low	0	1
acebutolol	1	aromatic amide; ethanolamines; ether; monocarboxylic acid amide; propanolamine; secondary amino compound	anti-arrhythmia drug; antihypertensive agent; beta-adrenergic antagonist; sympathomimetic agent	2016	2016	8.0	low	0	1
acetaminophen	1	acetamides; phenols	antipyretic; cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor; cyclooxygenase 3 inhibitor; environmental contaminant; ferroptosis inducer; geroprotector; hepatotoxic agent; human blood serum metabolite; non-narcotic analgesic; non-steroidal anti-inflammatory drug; xenobiotic	2016	2016	8.0	low	0	1
acetazolamide	1	monocarboxylic acid amide; sulfonamide; thiadiazoles	anticonvulsant; diuretic; EC 4.2.1.1 (carbonic anhydrase) inhibitor	2016	2016	8.0	low	0	1
acetohydroxamic acid	1	acetohydroxamic acids; carbohydroximic acid	algal metabolite; EC 3.5.1.5 (urease) inhibitor	2016	2016	8.0	low	0	1
alaproclate	1	alpha-amino acid ester		2016	2016	8.0	low	0	1
albendazole	1	aryl sulfide; benzimidazoles; benzimidazolylcarbamate fungicide; carbamate ester	anthelminthic drug; microtubule-destabilising agent; tubulin modulator	2016	2016	8.0	low	0	1
albuterol	1	phenols; phenylethanolamines; secondary amino compound	beta-adrenergic agonist; bronchodilator agent; environmental contaminant; xenobiotic	2016	2016	8.0	low	0	1
alendronate	1	1,1-bis(phosphonic acid); primary amino compound	bone density conservation agent; EC 2.5.1.1 (dimethylallyltranstransferase) inhibitor	2016	2016	8.0	low	0	1
alfuzosin	1	monocarboxylic acid amide; quinazolines; tetrahydrofuranol	alpha-adrenergic antagonist; antihypertensive agent; antineoplastic agent	2016	2016	8.0	low	0	1
alosetron	1	imidazoles; pyridoindole	antiemetic; gastrointestinal drug; serotonergic antagonist	2016	2016	8.0	low	0	1
alprazolam	1	organochlorine compound; triazolobenzodiazepine	anticonvulsant; anxiolytic drug; GABA agonist; muscle relaxant; sedative; xenobiotic	2016	2016	8.0	low	0	1
altretamine	1	triamino-1,3,5-triazine		2016	2016	8.0	low	0	1
amantadine	1	adamantanes; primary aliphatic amine	analgesic; antiparkinson drug; antiviral drug; dopaminergic agent; NMDA receptor antagonist; non-narcotic analgesic	2016	2016	8.0	low	0	1
ambenonium	1	quaternary ammonium ion	EC 3.1.1.8 (cholinesterase) inhibitor	2016	2016	8.0	medium	0	1
diatrizoic acid	1	acetamides; benzoic acids; organoiodine compound	environmental contaminant; radioopaque medium; xenobiotic	2016	2016	8.0	low	0	1
amifostine anhydrous	1	diamine; organic thiophosphate	antioxidant; prodrug; radiation protective agent	2016	2016	8.0	low	0	1
p-aminohippuric acid	1	N-acylglycine	Daphnia magna metabolite	2016	2016	8.0	low	0	1
theophylline	1	dimethylxanthine	adenosine receptor antagonist; anti-asthmatic drug; anti-inflammatory agent; bronchodilator agent; drug metabolite; EC 3.1.4.* (phosphoric diester hydrolase) inhibitor; fungal metabolite; human blood serum metabolite; immunomodulator; muscle relaxant; vasodilator agent	2016	2016	8.0	low	0	1
amiodarone	1	1-benzofurans; aromatic ketone; organoiodine compound; tertiary amino compound	cardiovascular drug	2016	2016	8.0	low	0	1
amitriptyline	1	carbotricyclic compound; tertiary amine	adrenergic uptake inhibitor; antidepressant; environmental contaminant; tropomyosin-related kinase B receptor agonist; xenobiotic	2016	2016	8.0	low	0	1
amlodipine	1	dihydropyridine; ethyl ester; methyl ester; monochlorobenzenes; primary amino compound	antihypertensive agent; calcium channel blocker; vasodilator agent	2016	2016	8.0	low	0	1
amoxapine	1	dibenzooxazepine	adrenergic uptake inhibitor; antidepressant; dopaminergic antagonist; geroprotector; serotonin uptake inhibitor	2016	2016	8.0	low	0	1
anastrozole	1	nitrile; triazoles	antineoplastic agent; EC 1.14.14.14 (aromatase) inhibitor	2016	2016	8.0	low	0	1
aspirin	1	benzoic acids; phenyl acetates; salicylates	anticoagulant; antipyretic; cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor; drug allergen; EC 1.1.1.188 (prostaglandin-F synthase) inhibitor; geroprotector; non-narcotic analgesic; non-steroidal anti-inflammatory drug; plant activator; platelet aggregation inhibitor; prostaglandin antagonist; teratogenic agent	2016	2016	8.0	low	0	1
atenolol	1	ethanolamines; monocarboxylic acid amide; propanolamine	anti-arrhythmia drug; antihypertensive agent; beta-adrenergic antagonist; environmental contaminant; sympatholytic agent; xenobiotic	2016	2016	8.0	low	0	1
azathioprine	1	aryl sulfide; C-nitro compound; imidazoles; thiopurine	antimetabolite; antineoplastic agent; carcinogenic agent; DNA synthesis inhibitor; hepatotoxic agent; immunosuppressive agent; prodrug	2016	2016	8.0	low	0	1
baclofen	1	amino acid zwitterion; gamma-amino acid; monocarboxylic acid; monochlorobenzenes; primary amino compound	central nervous system depressant; GABA agonist; muscle relaxant	2016	2016	8.0	low	0	1
bendazac	1	indazoles; monocarboxylic acid	non-steroidal anti-inflammatory drug; radical scavenger	2016	2016	8.0	low	0	1
bendroflumethiazide	1	benzothiadiazine; sulfonamide	antihypertensive agent; diuretic	2016	2016	8.0	low	0	1
benzbromarone	1	1-benzofurans; aromatic ketone	uricosuric drug	2016	2016	8.0	low	0	1
betaxolol	1	propanolamine	antihypertensive agent; beta-adrenergic antagonist; sympatholytic agent	2016	2016	8.0	low	0	1
bethanechol	1	carbamate ester; quaternary ammonium ion	muscarinic agonist	2016	2016	8.0	low	0	1
bicalutamide	1	(trifluoromethyl)benzenes; monocarboxylic acid amide; monofluorobenzenes; nitrile; sulfone; tertiary alcohol		2016	2016	8.0	low	0	1
biperiden	1	piperidines; tertiary alcohol; tertiary amino compound	antidote to sarin poisoning; antidyskinesia agent; antiparkinson drug; muscarinic antagonist; parasympatholytic	2016	2016	8.0	low	0	1
bisacodyl	1	diarylmethane		2016	2016	8.0	low	0	1
bisoprolol	1	secondary alcohol; secondary amine	anti-arrhythmia drug; antihypertensive agent; beta-adrenergic antagonist; sympatholytic agent	2016	2016	8.0	low	0	1
bumetanide	1	amino acid; benzoic acids; sulfonamide	diuretic; EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor	2016	2016	8.0	low	0	1
buspirone	1	azaspiro compound; N-alkylpiperazine; N-arylpiperazine; organic heteropolycyclic compound; piperidones; pyrimidines	anxiolytic drug; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; sedative; serotonergic agonist	2016	2016	8.0	low	0	1
busulfan	1	methanesulfonate ester	alkylating agent; antineoplastic agent; carcinogenic agent; insect sterilant; teratogenic agent	2016	2016	8.0	low	0	1
secbutabarbital	1	barbiturates		2016	2016	8.0	low	0	1
caffeine	1	purine alkaloid; trimethylxanthine	adenosine A2A receptor antagonist; adenosine receptor antagonist; adjuvant; central nervous system stimulant; diuretic; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor; EC 3.1.4.* (phosphoric diester hydrolase) inhibitor; environmental contaminant; food additive; fungal metabolite; geroprotector; human blood serum metabolite; mouse metabolite; mutagen; plant metabolite; psychotropic drug; ryanodine receptor agonist; xenobiotic	2016	2016	8.0	low	0	1
verapamil	1	aromatic ether; nitrile; polyether; tertiary amino compound		2016	2016	8.0	low	0	1
candesartan	1	benzimidazolecarboxylic acid; biphenylyltetrazole	angiotensin receptor antagonist; antihypertensive agent; environmental contaminant; xenobiotic	2016	2016	8.0	low	0	1
carbamazepine	1	dibenzoazepine; ureas	analgesic; anticonvulsant; antimanic drug; drug allergen; EC 3.5.1.98 (histone deacetylase) inhibitor; environmental contaminant; glutamate transporter activator; mitogen; non-narcotic analgesic; sodium channel blocker; xenobiotic	2016	2016	8.0	low	0	1
carbinoxamine	1	monochlorobenzenes; pyridines; tertiary amino compound	anti-allergic agent; antiparkinson drug; H1-receptor antagonist; muscarinic antagonist	2016	2016	8.0	low	0	1
carisoprodol	1	carbamate ester	muscle relaxant	2016	2016	8.0	low	0	1
carvedilol	1	carbazoles; secondary alcohol; secondary amino compound	alpha-adrenergic antagonist; antihypertensive agent; beta-adrenergic antagonist; cardiovascular drug; vasodilator agent	2016	2016	8.0	low	0	1
celecoxib	1	organofluorine compound; pyrazoles; sulfonamide; toluenes	cyclooxygenase 2 inhibitor; geroprotector; non-narcotic analgesic; non-steroidal anti-inflammatory drug	2016	2016	8.0	low	0	1
cetirizine	1	ether; monocarboxylic acid; monochlorobenzenes; piperazines	anti-allergic agent; environmental contaminant; H1-receptor antagonist; xenobiotic	2016	2016	8.0	low	0	1
chlorambucil	1	aromatic amine; monocarboxylic acid; nitrogen mustard; organochlorine compound; tertiary amino compound	alkylating agent; antineoplastic agent; carcinogenic agent; drug allergen; immunosuppressive agent	2016	2016	8.0	low	0	1
chlorcyclizine	1	diarylmethane		2016	2016	8.0	low	0	1
chlordiazepoxide	1	benzodiazepine		2016	2016	8.0	low	0	1
chlormezanone	1	1,3-thiazine; lactam; monochlorobenzenes; sulfone	antipsychotic agent; anxiolytic drug; muscle relaxant	2016	2016	8.0	low	0	1
chloroquine	1	aminoquinoline; organochlorine compound; secondary amino compound; tertiary amino compound	anticoronaviral agent; antimalarial; antirheumatic drug; autophagy inhibitor; dermatologic drug	2016	2016	8.0	low	0	1
chlorothiazide	1	benzothiadiazine	antihypertensive agent; diuretic	2016	2016	8.0	low	0	1
chlorpheniramine	1	monochlorobenzenes; pyridines; tertiary amino compound	anti-allergic agent; antidepressant; antipruritic drug; H1-receptor antagonist; histamine antagonist; serotonin uptake inhibitor	2016	2016	8.0	low	0	1
chlorpromazine	1	organochlorine compound; phenothiazines; tertiary amine	anticoronaviral agent; antiemetic; dopaminergic antagonist; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; phenothiazine antipsychotic drug	2016	2016	8.0	low	0	1
chlorpropamide	1	monochlorobenzenes; N-sulfonylurea	hypoglycemic agent; insulin secretagogue	2016	2016	8.0	low	0	1
chlorthalidone	1	isoindoles; monochlorobenzenes; sulfonamide		2016	2016	8.0	low	0	1
chlorzoxazone	1	1,3-benzoxazoles; heteroaryl hydroxy compound; organochlorine compound	muscle relaxant; sedative	2016	2016	8.0	low	0	1
cilostazol	1	lactam; tetrazoles	anticoagulant; bronchodilator agent; EC 3.1.4.17 (3',5'-cyclic-nucleotide phosphodiesterase) inhibitor; fibrin modulating drug; neuroprotective agent; platelet aggregation inhibitor; vasodilator agent	2016	2016	8.0	low	0	1
cimetidine	1	aliphatic sulfide; guanidines; imidazoles; nitrile	adjuvant; analgesic; anti-ulcer drug; H2-receptor antagonist; P450 inhibitor	2016	2016	8.0	low	0	1
ciprofloxacin	1	aminoquinoline; cyclopropanes; fluoroquinolone antibiotic; N-arylpiperazine; quinolinemonocarboxylic acid; quinolone antibiotic; quinolone; zwitterion	antibacterial drug; antiinfective agent; antimicrobial agent; DNA synthesis inhibitor; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; environmental contaminant; topoisomerase IV inhibitor; xenobiotic	2016	2016	8.0	low	0	1
citalopram	1	2-benzofurans; cyclic ether; nitrile; organofluorine compound; tertiary amino compound		2016	2016	8.0	low	0	1
clofibrate	1	aromatic ether; ethyl ester; monochlorobenzenes	anticholesteremic drug; antilipemic drug; geroprotector; PPARalpha agonist	2016	2016	8.0	low	0	1
clomiphene	1	tertiary amine	estrogen antagonist; estrogen receptor modulator	2016	2016	8.0	low	0	1
clomipramine	1	dibenzoazepine	anticoronaviral agent; antidepressant; EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor; serotonergic antagonist; serotonergic drug; serotonin uptake inhibitor	2016	2016	8.0	low	0	1
clonazepam	1	1,4-benzodiazepinone; monochlorobenzenes	anticonvulsant; anxiolytic drug; GABA modulator	2016	2016	8.0	low	0	1
clonidine	1	clonidine; imidazoline		2016	2016	8.0	low	0	1
chlorazepate	1	1,4-benzodiazepinone	anticonvulsant; anxiolytic drug; GABA modulator; prodrug	2016	2016	8.0	medium	0	1
clotrimazole	1	conazole antifungal drug; imidazole antifungal drug; imidazoles; monochlorobenzenes	antiinfective agent; environmental contaminant; xenobiotic	2016	2016	8.0	low	0	1
cyclobenzaprine	1	carbotricyclic compound	antidepressant; muscle relaxant; tranquilizing drug	2016	2016	8.0	low	0	1
cyclofenil	1	organic molecular entity		2016	2016	8.0	low	0	1
cyproheptadine	1	piperidines; tertiary amine	anti-allergic agent; antipruritic drug; gastrointestinal drug; H1-receptor antagonist; serotonergic antagonist	2016	2016	8.0	low	0	1
dapsone	1	substituted aniline; sulfone	anti-inflammatory drug; antiinfective agent; antimalarial; leprostatic drug	2016	2016	8.0	low	0	1
deferoxamine	1	acyclic desferrioxamine	bacterial metabolite; ferroptosis inhibitor; iron chelator; siderophore	2016	2016	8.0	low	0	1
desipramine	1	dibenzoazepine; secondary amino compound	adrenergic uptake inhibitor; alpha-adrenergic antagonist; antidepressant; cholinergic antagonist; drug allergen; EC 3.1.4.12 (sphingomyelin phosphodiesterase) inhibitor; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; H1-receptor antagonist; serotonin uptake inhibitor	2016	2016	8.0	low	0	1
amphetamine	1	primary amine		2016	2016	8.0	low	0	1
diazepam	1	1,4-benzodiazepinone; organochlorine compound	anticonvulsant; anxiolytic drug; environmental contaminant; sedative; xenobiotic	2016	2016	8.0	low	0	1
diazoxide	1	benzothiadiazine; organochlorine compound; sulfone	antihypertensive agent; beta-adrenergic agonist; bronchodilator agent; cardiotonic drug; diuretic; K-ATP channel agonist; sodium channel blocker; sympathomimetic agent; vasodilator agent	2016	2016	8.0	low	0	1
diclofenac	1	amino acid; aromatic amine; dichlorobenzene; monocarboxylic acid; secondary amino compound	antipyretic; drug allergen; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; environmental contaminant; non-narcotic analgesic; non-steroidal anti-inflammatory drug; xenobiotic	2016	2016	8.0	low	0	1
dichlorphenamide	1	dichlorobenzene; sulfonamide	antiglaucoma drug; EC 4.2.1.1 (carbonic anhydrase) inhibitor; ophthalmology drug	2016	2016	8.0	low	0	1
dicyclomine	1	carboxylic ester; tertiary amine	antispasmodic drug; muscarinic antagonist; parasympatholytic	2016	2016	8.0	low	0	1
pentetic acid	1	pentacarboxylic acid	copper chelator	2016	2016	8.0	low	0	1
diflunisal	1	monohydroxybenzoic acid; organofluorine compound	non-narcotic analgesic; non-steroidal anti-inflammatory drug	2016	2016	8.0	low	0	1
dimercaprol	1	dithiol; primary alcohol	chelator	2016	2016	8.0	low	0	1
diphenhydramine	1	ether; tertiary amino compound	anti-allergic agent; antidyskinesia agent; antiemetic; antiparkinson drug; antipruritic drug; antitussive; H1-receptor antagonist; local anaesthetic; muscarinic antagonist; oneirogen; sedative	2016	2016	8.0	low	0	1
dipyridamole	1	piperidines; pyrimidopyrimidine; tertiary amino compound; tetrol	adenosine phosphodiesterase inhibitor; EC 3.5.4.4 (adenosine deaminase) inhibitor; platelet aggregation inhibitor; vasodilator agent	2016	2016	8.0	low	0	1
disopyramide	1	monocarboxylic acid amide; pyridines; tertiary amino compound	anti-arrhythmia drug	2016	2016	8.0	low	0	1
disulfiram	1	organic disulfide; organosulfur acaricide	angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor; EC 3.1.1.1 (carboxylesterase) inhibitor; EC 3.1.1.8 (cholinesterase) inhibitor; EC 5.99.1.2 (DNA topoisomerase) inhibitor; ferroptosis inducer; fungicide; NF-kappaB inhibitor	2016	2016	8.0	low	0	1
valproic acid	1	branched-chain fatty acid; branched-chain saturated fatty acid	anticonvulsant; antimanic drug; EC 3.5.1.98 (histone deacetylase) inhibitor; GABA agent; neuroprotective agent; psychotropic drug; teratogenic agent	2016	2016	8.0	low	0	1
donepezil	1	aromatic ether; indanones; piperidines; racemate	EC 3.1.1.7 (acetylcholinesterase) inhibitor; EC 3.1.1.8 (cholinesterase) inhibitor; nootropic agent	2016	2016	8.0	low	0	1
doxapram	1	morpholines; pyrrolidin-2-ones	central nervous system stimulant	2016	2016	8.0	low	0	1
doxazosin	1	aromatic amine; benzodioxine; monocarboxylic acid amide; N-acylpiperazine; N-arylpiperazine; quinazolines	alpha-adrenergic antagonist; antihyperplasia drug; antihypertensive agent; antineoplastic agent; vasodilator agent	2016	2016	8.0	low	0	1
doxepin	1	dibenzooxepine; tertiary amino compound	antidepressant	2016	2016	8.0	low	0	1
doxylamine	1	pyridines; tertiary amine	anti-allergic agent; antiemetic; antitussive; cholinergic antagonist; H1-receptor antagonist; histamine antagonist; sedative	2016	2016	8.0	low	0	1
droperidol	1	aromatic ketone; benzimidazoles; organofluorine compound	anaesthesia adjuvant; antiemetic; dopaminergic antagonist; first generation antipsychotic	2016	2016	8.0	low	0	1
dyphylline	1	oxopurine; propane-1,2-diols	bronchodilator agent; EC 3.1.4.* (phosphoric diester hydrolase) inhibitor; muscle relaxant; vasodilator agent	2016	2016	8.0	low	0	1
edrophonium	1	phenols; quaternary ammonium ion	antidote; diagnostic agent; EC 3.1.1.8 (cholinesterase) inhibitor	2016	2016	8.0	low	0	1
estazolam	1	triazoles; triazolobenzodiazepine	anticonvulsant; anxiolytic drug; GABA modulator	2016	2016	8.0	low	0	1
ethacrynic acid	1	aromatic ether; aromatic ketone; dichlorobenzene; monocarboxylic acid	EC 2.5.1.18 (glutathione transferase) inhibitor; ion transport inhibitor; loop diuretic	2016	2016	8.0	low	0	1
ethosuximide	1	dicarboximide; pyrrolidinone	anticonvulsant; geroprotector; T-type calcium channel blocker	2016	2016	8.0	low	0	1
ethotoin	1	imidazolidine-2,4-dione	anticonvulsant	2016	2016	8.0	low	0	1
etidronate	1	1,1-bis(phosphonic acid)	antineoplastic agent; bone density conservation agent; chelator	2016	2016	8.0	low	0	1
etodolac	1	monocarboxylic acid; organic heterotricyclic compound	antipyretic; cyclooxygenase 2 inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug	2016	2016	8.0	low	0	1
brl 42810	1	2-aminopurines; acetate ester	antiviral drug; prodrug	2016	2016	8.0	low	0	1
felbamate	1	carbamate ester	anticonvulsant; neuroprotective agent	2016	2016	8.0	low	0	1
felodipine	1	dichlorobenzene; dihydropyridine; ethyl ester; methyl ester	anti-arrhythmia drug; antihypertensive agent; calcium channel blocker; vasodilator agent	2016	2016	8.0	low	0	1
fenofibrate	1	aromatic ether; chlorobenzophenone; isopropyl ester; monochlorobenzenes	antilipemic drug; environmental contaminant; geroprotector; xenobiotic	2016	2016	8.0	low	0	1
fenoldopam	1	benzazepine	alpha-adrenergic agonist; antihypertensive agent; dopamine agonist; dopaminergic antagonist; vasodilator agent	2016	2016	8.0	low	0	1
fenoprofen	1	monocarboxylic acid	antipyretic; cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor; drug allergen; non-narcotic analgesic; non-steroidal anti-inflammatory drug	2016	2016	8.0	low	0	1
fexofenadine	1	piperidines; tertiary amine	anti-allergic agent; H1-receptor antagonist	2016	2016	8.0	low	0	1
fipexide	1	benzodioxoles		2016	2016	8.0	low	0	1
flavoxate	1	carboxylic ester; flavones; piperidines; tertiary amino compound	antispasmodic drug; muscarinic antagonist; parasympatholytic	2016	2016	8.0	low	0	1
flecainide	1	aromatic ether; monocarboxylic acid amide; organofluorine compound; piperidines	anti-arrhythmia drug	2016	2016	8.0	low	0	1
fluconazole	1	conazole antifungal drug; difluorobenzene; tertiary alcohol; triazole antifungal drug	environmental contaminant; P450 inhibitor; xenobiotic	2016	2016	8.0	low	0	1
flucytosine	1	aminopyrimidine; nucleoside analogue; organofluorine compound; pyrimidine antifungal drug; pyrimidone	prodrug	2016	2016	8.0	low	0	1
fluphenazine	1	N-alkylpiperazine; organofluorine compound; phenothiazines	anticoronaviral agent; dopaminergic antagonist; phenothiazine antipsychotic drug	2016	2016	8.0	low	0	1
flumazenil	1	ethyl ester; imidazobenzodiazepine; organofluorine compound	antidote to benzodiazepine poisoning; GABA antagonist	2016	2016	8.0	low	0	1
fluorescite	1	benzoic acids; cyclic ketone; hydroxy monocarboxylic acid; organic heterotricyclic compound; phenols; xanthene dye	fluorescent dye; radioopaque medium	2016	2016	8.0	low	0	1
fluorouracil	1	nucleobase analogue; organofluorine compound	antimetabolite; antineoplastic agent; environmental contaminant; immunosuppressive agent; radiosensitizing agent; xenobiotic	2016	2016	8.0	low	0	1
fluoxetine	1	(trifluoromethyl)benzenes; aromatic ether; secondary amino compound		2016	2016	8.0	low	0	1
flurazepam	1	1,4-benzodiazepinone; monofluorobenzenes; organochlorine compound; tertiary amino compound	anticonvulsant; anxiolytic drug; GABAA receptor agonist; sedative	2016	2016	8.0	low	0	1
flurbiprofen	1	fluorobiphenyl; monocarboxylic acid	antipyretic; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug	2016	2016	8.0	low	0	1
flutamide	1	(trifluoromethyl)benzenes; monocarboxylic acid amide	androgen antagonist; antineoplastic agent	2016	2016	8.0	low	0	1
fomepizole	1	pyrazoles	antidote; EC 1.1.1.1 (alcohol dehydrogenase) inhibitor; protective agent	2016	2016	8.0	low	0	1
foscarnet	1	carboxylic acid; one-carbon compound; phosphonic acids	antiviral drug; geroprotector; HIV-1 reverse transcriptase inhibitor; sodium-dependent Pi-transporter inhibitor	2016	2016	8.0	low	0	1
furosemide	1	chlorobenzoic acid; furans; sulfonamide	environmental contaminant; loop diuretic; xenobiotic	2016	2016	8.0	low	0	1
gabapentin	1	gamma-amino acid	anticonvulsant; calcium channel blocker; environmental contaminant; xenobiotic	2016	2016	8.0	low	0	1
gemfibrozil	1	aromatic ether	antilipemic drug	2016	2016	8.0	low	0	1
glafenine	1	aminoquinoline; carboxylic ester; glycol; organochlorine compound; secondary amino compound	inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug	2016	2016	8.0	low	0	1
glimepiride	1	sulfonamide		2016	2016	8.0	low	0	1
glipizide	1	aromatic amide; monocarboxylic acid amide; N-sulfonylurea; pyrazines	EC 2.7.1.33 (pantothenate kinase) inhibitor; hypoglycemic agent; insulin secretagogue	2016	2016	8.0	low	0	1
glyburide	1	monochlorobenzenes; N-sulfonylurea	anti-arrhythmia drug; EC 2.7.1.33 (pantothenate kinase) inhibitor; EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor; hypoglycemic agent	2016	2016	8.0	low	0	1
2-cyclopentyl-2-hydroxy-2-phenylacetic acid (1,1-dimethyl-3-pyrrolidin-1-iumyl) ester	1	benzenes		2016	2016	8.0	medium	0	1
granisetron	1	aromatic amide; indazoles		2016	2016	8.0	low	0	1
guaifenesin	1	methoxybenzenes		2016	2016	8.0	low	0	1
guanethidine	1	azocanes; guanidines	adrenergic antagonist; antihypertensive agent; sympatholytic agent	2016	2016	8.0	low	0	1
guanfacine	1	acetamides		2016	2016	8.0	low	0	1
guanidine	1	carboxamidine; guanidines; one-carbon compound		2016	2016	8.0	low	0	1
haloperidol	1	aromatic ketone; hydroxypiperidine; monochlorobenzenes; organofluorine compound; tertiary alcohol	antidyskinesia agent; antiemetic; dopaminergic antagonist; first generation antipsychotic; serotonergic antagonist	2016	2016	8.0	low	0	1
hydralazine	1	azaarene; hydrazines; ortho-fused heteroarene; phthalazines	antihypertensive agent; vasodilator agent	2016	2016	8.0	low	0	1
hydrochlorothiazide	1	benzothiadiazine; organochlorine compound; sulfonamide	antihypertensive agent; diuretic; environmental contaminant; xenobiotic	2016	2016	8.0	low	0	1
hydroflumethiazide	1	benzothiadiazine; thiazide	antihypertensive agent; diuretic	2016	2016	8.0	low	0	1
hydroxychloroquine	1	aminoquinoline; organochlorine compound; primary alcohol; secondary amino compound; tertiary amino compound	anticoronaviral agent; antimalarial; antirheumatic drug; dermatologic drug	2016	2016	8.0	low	0	1
hydroxyurea	1	one-carbon compound; ureas	antimetabolite; antimitotic; antineoplastic agent; DNA synthesis inhibitor; EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor; genotoxin; immunomodulator; radical scavenger; teratogenic agent	2016	2016	8.0	low	0	1
hydroxyzine	1	hydroxyether; monochlorobenzenes; N-alkylpiperazine	anticoronaviral agent; antipruritic drug; anxiolytic drug; dermatologic drug; H1-receptor antagonist	2016	2016	8.0	low	0	1
ibuprofen	1	monocarboxylic acid	antipyretic; cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor; drug allergen; environmental contaminant; geroprotector; non-narcotic analgesic; non-steroidal anti-inflammatory drug; radical scavenger; xenobiotic	2016	2016	8.0	low	0	1
phenelzine	1	primary amine		2016	2016	8.0	low	0	1
lidocaine	1	benzenes; monocarboxylic acid amide; tertiary amino compound	anti-arrhythmia drug; drug allergen; environmental contaminant; local anaesthetic; xenobiotic	2016	2016	8.0	low	0	1
ifosfamide	1	ifosfamides	alkylating agent; antineoplastic agent; environmental contaminant; immunosuppressive agent; xenobiotic	2016	2016	8.0	low	0	1
imipramine	1	dibenzoazepine	adrenergic uptake inhibitor; antidepressant; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor	2016	2016	8.0	low	0	1
amrinone	1	bipyridines	EC 3.1.4.* (phosphoric diester hydrolase) inhibitor	2016	2016	8.0	low	0	1
indapamide	1	indoles; organochlorine compound; sulfonamide	antihypertensive agent; diuretic	2016	2016	8.0	low	0	1
indomethacin	1	aromatic ether; indole-3-acetic acids; monochlorobenzenes; N-acylindole	analgesic; drug metabolite; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; environmental contaminant; gout suppressant; non-steroidal anti-inflammatory drug; xenobiotic metabolite; xenobiotic	2016	2016	8.0	low	0	1
ioversol	1	amidobenzoic acid		2016	2016	8.0	low	0	1
iproniazid	1	carbohydrazide; pyridines		2016	2016	8.0	low	0	1
avapro	1	azaspiro compound; biphenylyltetrazole	angiotensin receptor antagonist; antihypertensive agent; environmental contaminant; xenobiotic	2016	2016	8.0	low	0	1
isocarboxazid	1	benzenes		2016	2016	8.0	low	0	1
isoniazid	1	carbohydrazide	antitubercular agent; drug allergen	2016	2016	8.0	low	0	1
isoproterenol	1	catechols; secondary alcohol; secondary amino compound	beta-adrenergic agonist; bronchodilator agent; cardiotonic drug; sympathomimetic agent	2016	2016	8.0	low	0	1
isoxsuprine	1	alkylbenzene		2016	2016	8.0	low	0	1
isradipine	1	benzoxadiazole; dihydropyridine; isopropyl ester; methyl ester		2016	2016	8.0	low	0	1
itraconazole	1	piperazines		2016	2016	8.0	low	0	1
ketamine	1	cyclohexanones; monochlorobenzenes; secondary amino compound	analgesic; environmental contaminant; intravenous anaesthetic; neurotoxin; NMDA receptor antagonist; xenobiotic	2016	2016	8.0	low	0	1
ketoconazole	1	dichlorobenzene; dioxolane; ether; imidazoles; N-acylpiperazine; N-arylpiperazine		2016	2016	8.0	low	0	1
ketoprofen	1	benzophenones; oxo monocarboxylic acid	antipyretic; drug allergen; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; environmental contaminant; non-steroidal anti-inflammatory drug; xenobiotic	2016	2016	8.0	low	0	1
ketorolac	1	amino acid; aromatic ketone; monocarboxylic acid; pyrrolizines; racemate	analgesic; cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor; non-steroidal anti-inflammatory drug	2016	2016	8.0	low	0	1
labetalol	1	benzamides; benzenes; phenols; primary carboxamide; salicylamides; secondary alcohol; secondary amino compound		2016	2016	8.0	low	0	1
lamotrigine	1	1,2,4-triazines; dichlorobenzene; primary arylamine	anticonvulsant; antidepressant; antimanic drug; calcium channel blocker; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; environmental contaminant; excitatory amino acid antagonist; geroprotector; non-narcotic analgesic; xenobiotic	2016	2016	8.0	low	0	1
lansoprazole	1	benzimidazoles; pyridines; sulfoxide	anti-ulcer drug; EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor	2016	2016	8.0	low	0	1
leflunomide	1	(trifluoromethyl)benzenes; isoxazoles; monocarboxylic acid amide	antineoplastic agent; antiparasitic agent; EC 1.3.98.1 [dihydroorotate oxidase (fumarate)] inhibitor; EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor; hepatotoxic agent; immunosuppressive agent; non-steroidal anti-inflammatory drug; prodrug; pyrimidine synthesis inhibitor; tyrosine kinase inhibitor	2016	2016	8.0	low	0	1
letrozole	1	nitrile; triazoles	antineoplastic agent; EC 1.14.14.14 (aromatase) inhibitor	2016	2016	8.0	low	0	1
lomefloxacin	1	fluoroquinolone antibiotic; N-arylpiperazine; quinolinemonocarboxylic acid; quinolone antibiotic; quinolone	antimicrobial agent; antitubercular agent; photosensitizing agent	2016	2016	8.0	low	0	1
lomustine	1	N-nitrosoureas; organochlorine compound	alkylating agent; antineoplastic agent	2016	2016	8.0	low	0	1
loperamide	1	monocarboxylic acid amide; monochlorobenzenes; piperidines; tertiary alcohol	anticoronaviral agent; antidiarrhoeal drug; mu-opioid receptor agonist	2016	2016	8.0	low	0	1
loratadine	1	benzocycloheptapyridine; ethyl ester; N-acylpiperidine; organochlorine compound; tertiary carboxamide	anti-allergic agent; cholinergic antagonist; geroprotector; H1-receptor antagonist	2016	2016	8.0	low	0	1
lorazepam	1	benzodiazepine		2016	2016	8.0	low	0	1
losartan	1	biphenylyltetrazole; imidazoles	angiotensin receptor antagonist; anti-arrhythmia drug; antihypertensive agent; endothelin receptor antagonist	2016	2016	8.0	low	0	1
loxapine	1	dibenzooxazepine	antipsychotic agent; dopaminergic antagonist	2016	2016	8.0	low	0	1
maprotiline	1	anthracenes		2016	2016	8.0	low	0	1
mebendazole	1	aromatic ketone; benzimidazoles; carbamate ester	antinematodal drug; microtubule-destabilising agent; tubulin modulator	2016	2016	8.0	low	0	1
mecamylamine	1	primary aliphatic amine		2016	2016	8.0	low	0	1
mechlorethamine	1	nitrogen mustard; organochlorine compound	alkylating agent	2016	2016	8.0	low	0	1
meclizine	1	diarylmethane		2016	2016	8.0	low	0	1
meclofenamic acid	1	aminobenzoic acid; organochlorine compound; secondary amino compound	analgesic; anticonvulsant; antineoplastic agent; antipyretic; antirheumatic drug; EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-steroidal anti-inflammatory drug	2016	2016	8.0	low	0	1
mefenamic acid	1	aminobenzoic acid; secondary amino compound	analgesic; antipyretic; antirheumatic drug; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; environmental contaminant; non-steroidal anti-inflammatory drug; xenobiotic	2016	2016	8.0	low	0	1
memantine	1	adamantanes; primary aliphatic amine	antidepressant; antiparkinson drug; dopaminergic agent; neuroprotective agent; NMDA receptor antagonist	2016	2016	8.0	low	0	1
mepenzolate	1	diarylmethane		2016	2016	8.0	low	0	1
meperidine	1	ethyl ester; piperidinecarboxylate ester; tertiary amino compound	antispasmodic drug; kappa-opioid receptor agonist; mu-opioid receptor agonist; opioid analgesic	2016	2016	8.0	low	0	1
mephenytoin	1	imidazolidine-2,4-dione	anticonvulsant	2016	2016	8.0	low	0	1
mepivacaine	1	piperidinecarboxamide	drug allergen; local anaesthetic	2016	2016	8.0	low	0	1
meprobamate	1	organic molecular entity		2016	2016	8.0	low	0	1
mesalamine	1	amino acid; aromatic amine; monocarboxylic acid; monohydroxybenzoic acid; phenols	non-steroidal anti-inflammatory drug	2016	2016	8.0	low	0	1
mesoridazine	1	phenothiazines; sulfoxide; tertiary amino compound	dopaminergic antagonist; first generation antipsychotic	2016	2016	8.0	low	0	1
metaproterenol	1	aralkylamino compound; phenylethanolamines; resorcinols; secondary alcohol; secondary amino compound		2016	2016	8.0	low	0	1
metformin	1	guanidines	environmental contaminant; geroprotector; hypoglycemic agent; xenobiotic	2016	2016	8.0	low	0	1
methadone	1	benzenes; diarylmethane; ketone; tertiary amino compound		2016	2016	8.0	low	0	1
methazolamide	1	sulfonamide; thiadiazoles		2016	2016	8.0	low	0	1
methocarbamol	1	aromatic ether; carbamate ester; secondary alcohol		2016	2016	8.0	low	0	1
methoxsalen	1	aromatic ether; psoralens	antineoplastic agent; cross-linking reagent; dermatologic drug; photosensitizing agent; plant metabolite	2016	2016	8.0	low	0	1
methyclothiazide	1	benzothiadiazine		2016	2016	8.0	low	0	1
methylphenidate	1	beta-amino acid ester; methyl ester; piperidines		2016	2016	8.0	low	0	1
metoclopramide	1	benzamides; monochlorobenzenes; substituted aniline; tertiary amino compound	antiemetic; dopaminergic antagonist; environmental contaminant; gastrointestinal drug; xenobiotic	2016	2016	8.0	low	0	1
metolazone	1	organochlorine compound; quinazolines; sulfonamide	antihypertensive agent; diuretic; ion transport inhibitor	2016	2016	8.0	low	0	1
metoprolol	1	aromatic ether; propanolamine; secondary alcohol; secondary amino compound	antihypertensive agent; beta-adrenergic antagonist; environmental contaminant; geroprotector; xenobiotic	2016	2016	8.0	low	0	1
metronidazole	1	C-nitro compound; imidazoles; primary alcohol	antiamoebic agent; antibacterial drug; antimicrobial agent; antiparasitic agent; antitrichomonal drug; environmental contaminant; prodrug; radiosensitizing agent; xenobiotic	2016	2016	8.0	low	0	1
metyrapone	1	aromatic ketone	antimetabolite; diagnostic agent; EC 1.14.15.4 (steroid 11beta-monooxygenase) inhibitor	2016	2016	8.0	low	0	1
mexiletine	1	aromatic ether; primary amino compound	anti-arrhythmia drug	2016	2016	8.0	low	0	1
midazolam	1	imidazobenzodiazepine; monofluorobenzenes; organochlorine compound	anticonvulsant; antineoplastic agent; anxiolytic drug; apoptosis inducer; central nervous system depressant; GABAA receptor agonist; general anaesthetic; muscle relaxant; sedative	2016	2016	8.0	low	0	1
midodrine	1	amino acid amide; aromatic ether; secondary alcohol	alpha-adrenergic agonist; prodrug; sympathomimetic agent; vasoconstrictor agent	2016	2016	8.0	low	0	1
milrinone	1	bipyridines; nitrile; pyridone	cardiotonic drug; EC 3.1.4.17 (3',5'-cyclic-nucleotide phosphodiesterase) inhibitor; platelet aggregation inhibitor; vasodilator agent	2016	2016	8.0	low	0	1
minoxidil	1	dialkylarylamine; tertiary amino compound		2016	2016	8.0	low	0	1
mirtazapine	1	benzazepine; tetracyclic antidepressant	alpha-adrenergic antagonist; anxiolytic drug; H1-receptor antagonist; histamine antagonist; oneirogen; serotonergic antagonist	2016	2016	8.0	low	0	1
mitotane	1	diarylmethane		2016	2016	8.0	low	0	1
mitoxantrone	1	dihydroxyanthraquinone	analgesic; antineoplastic agent	2016	2016	8.0	low	0	1
modafinil	1	monocarboxylic acid amide; sulfoxide		2016	2016	8.0	low	0	1
moxisylyte	1	monoterpenoid		2016	2016	8.0	low	0	1
nabumetone	1	methoxynaphthalene; methyl ketone	cyclooxygenase 2 inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug; prodrug	2016	2016	8.0	low	0	1
nadolol	1	tetralins		2016	2016	8.0	low	0	1
nalidixic acid	1	1,8-naphthyridine derivative; monocarboxylic acid; quinolone antibiotic	antibacterial drug; antimicrobial agent; DNA synthesis inhibitor	2016	2016	8.0	low	0	1
naratriptan	1	heteroarylpiperidine; sulfonamide; tryptamines	serotonergic agonist; vasoconstrictor agent	2016	2016	8.0	low	0	1
nefazodone	1	aromatic ether; monochlorobenzenes; N-alkylpiperazine; N-arylpiperazine; triazoles	alpha-adrenergic antagonist; analgesic; antidepressant; serotonergic antagonist; serotonin uptake inhibitor	2016	2016	8.0	low	0	1
nevirapine	1	cyclopropanes; dipyridodiazepine	antiviral drug; HIV-1 reverse transcriptase inhibitor	2016	2016	8.0	low	0	1
nialamide	1	organonitrogen compound; organooxygen compound		2016	2016	8.0	low	0	1
nicardipine	1	benzenes; C-nitro compound; diester; dihydropyridine; methyl ester; tertiary amino compound		2016	2016	8.0	low	0	1
nifedipine	1	C-nitro compound; dihydropyridine; methyl ester	calcium channel blocker; human metabolite; tocolytic agent; vasodilator agent	2016	2016	8.0	low	0	1
nilutamide	1	(trifluoromethyl)benzenes; C-nitro compound; imidazolidinone	androgen antagonist; antineoplastic agent	2016	2016	8.0	low	0	1
nimesulide	1	aromatic ether; C-nitro compound; sulfonamide	cyclooxygenase 2 inhibitor; non-steroidal anti-inflammatory drug	2016	2016	8.0	low	0	1
nimodipine	1	2-methoxyethyl ester; C-nitro compound; dicarboxylic acids and O-substituted derivatives; diester; dihydropyridine; isopropyl ester	antihypertensive agent; calcium channel blocker; cardiovascular drug; vasodilator agent	2016	2016	8.0	low	0	1
nisoldipine	1	C-nitro compound; dicarboxylic acids and O-substituted derivatives; diester; dihydropyridine; methyl ester		2016	2016	8.0	low	0	1
nitroglycerin	1	nitroglycerol	explosive; muscle relaxant; nitric oxide donor; prodrug; tocolytic agent; vasodilator agent; xenobiotic	2016	2016	8.0	low	0	1
nizatidine	1	1,3-thiazoles; C-nitro compound; carboxamidine; organic sulfide; tertiary amino compound	anti-ulcer drug; cholinergic drug; H2-receptor antagonist	2016	2016	8.0	low	0	1
nomifensine	1	isoquinolines	dopamine uptake inhibitor	2016	2016	8.0	low	0	1
norfloxacin	1	fluoroquinolone antibiotic; N-arylpiperazine; quinolinemonocarboxylic acid; quinolone antibiotic; quinolone	antibacterial drug; DNA synthesis inhibitor; environmental contaminant; xenobiotic	2016	2016	8.0	low	0	1
nortriptyline	1	organic tricyclic compound; secondary amine	adrenergic uptake inhibitor; analgesic; antidepressant; antineoplastic agent; apoptosis inducer; drug metabolite	2016	2016	8.0	low	0	1
ofloxacin	1	3-oxo monocarboxylic acid; N-arylpiperazine; N-methylpiperazine; organofluorine compound; oxazinoquinoline		2016	2016	8.0	low	0	1
omeprazole	1	aromatic ether; benzimidazoles; pyridines; sulfoxide		2016	2016	8.0	low	0	1
ondansetron	1	carbazoles		2016	2016	8.0	low	0	1
orphenadrine	1	ether; tertiary amino compound	antidyskinesia agent; antiparkinson drug; H1-receptor antagonist; muscarinic antagonist; muscle relaxant; NMDA receptor antagonist; parasympatholytic	2016	2016	8.0	low	0	1
oxaprozin	1	1,3-oxazoles; monocarboxylic acid	analgesic; non-steroidal anti-inflammatory drug	2016	2016	8.0	low	0	1
oxazepam	1	1,4-benzodiazepinone; organochlorine compound	anxiolytic drug; environmental contaminant; xenobiotic	2016	2016	8.0	low	0	1
oxybutynin	1	acetylenic compound; carboxylic ester; racemate; tertiary alcohol; tertiary amino compound	antispasmodic drug; calcium channel blocker; local anaesthetic; muscarinic antagonist; muscle relaxant; parasympatholytic	2016	2016	8.0	low	0	1
aminosalicylic acid	1	aminobenzoic acid; phenols	antitubercular agent	2016	2016	8.0	low	0	1
pamidronate	1	phosphonoacetic acid		2016	2016	8.0	low	0	1
pantoprazole	1	aromatic ether; benzimidazoles; organofluorine compound; pyridines; sulfoxide	anti-ulcer drug; EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor; environmental contaminant; xenobiotic	2016	2016	8.0	low	0	1
papaverine	1	benzylisoquinoline alkaloid; dimethoxybenzene; isoquinolines	antispasmodic drug; vasodilator agent	2016	2016	8.0	low	0	1
pemoline	1	1,3-oxazoles	central nervous system stimulant	2016	2016	8.0	low	0	1
pentamidine	1	aromatic ether; carboxamidine; diether	anti-inflammatory agent; antifungal agent; calmodulin antagonist; chemokine receptor 5 antagonist; EC 2.3.1.48 (histone acetyltransferase) inhibitor; NMDA receptor antagonist; S100 calcium-binding protein B inhibitor; trypanocidal drug; xenobiotic	2016	2016	8.0	low	0	1
pentobarbital	1	barbiturates	GABAA receptor agonist	2016	2016	8.0	low	0	1
pentoxifylline	1	oxopurine		2016	2016	8.0	low	0	1
perhexiline	1	piperidines	cardiovascular drug	2016	2016	8.0	low	0	1
perphenazine	1	N-(2-hydroxyethyl)piperazine; N-alkylpiperazine; organochlorine compound; phenothiazines	antiemetic; dopaminergic antagonist; phenothiazine antipsychotic drug	2016	2016	8.0	low	0	1
phenobarbital	1	barbiturates	anticonvulsant; drug allergen; excitatory amino acid antagonist; sedative	2016	2016	8.0	low	0	1
phenoxybenzamine	1	aromatic amine		2016	2016	8.0	low	0	1
phentermine	1	primary amine	adrenergic agent; appetite depressant; central nervous system drug; central nervous system stimulant; dopaminergic agent; sympathomimetic agent	2016	2016	8.0	low	0	1
4-phenylbutyric acid	1	monocarboxylic acid	antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor; prodrug	2016	2016	8.0	low	0	1
pindolol	1	indoles; secondary amine	antiglaucoma drug; antihypertensive agent; beta-adrenergic antagonist; serotonergic antagonist; vasodilator agent	2016	2016	8.0	low	0	1
pioglitazone	1	aromatic ether; pyridines; thiazolidinediones	antidepressant; cardioprotective agent; EC 2.7.1.33 (pantothenate kinase) inhibitor; EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor; ferroptosis inhibitor; geroprotector; hypoglycemic agent; insulin-sensitizing drug; PPARgamma agonist; xenobiotic	2016	2016	8.0	low	0	1
polythiazide	1	benzothiadiazine		2016	2016	8.0	low	0	1
duodote	1	pyridinium ion	antidote to organophosphate poisoning; antidote to sarin poisoning; cholinergic drug; cholinesterase reactivator	2016	2016	8.0	low	0	1
praziquantel	1	isoquinolines		2016	2016	8.0	low	0	1
prazosin	1	aromatic ether; furans; monocarboxylic acid amide; piperazines; quinazolines	alpha-adrenergic antagonist; antihypertensive agent; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor	2016	2016	8.0	low	0	1
primaquine	1	aminoquinoline; aromatic ether; N-substituted diamine	antimalarial	2016	2016	8.0	low	0	1
primidone	1	pyrimidone	anticonvulsant; environmental contaminant; xenobiotic	2016	2016	8.0	low	0	1
probenecid	1	benzoic acids; sulfonamide	uricosuric drug	2016	2016	8.0	low	0	1
procainamide	1	benzamides	anti-arrhythmia drug; platelet aggregation inhibitor; sodium channel blocker	2016	2016	8.0	low	0	1
procarbazine	1	benzamides; hydrazines	antineoplastic agent	2016	2016	8.0	low	0	1
prochlorperazine	1	N-alkylpiperazine; N-methylpiperazine; organochlorine compound; phenothiazines	alpha-adrenergic antagonist; antiemetic; cholinergic antagonist; dopamine receptor D2 antagonist; dopaminergic antagonist; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; first generation antipsychotic	2016	2016	8.0	low	0	1
procyclidine	1	pyrrolidines; tertiary alcohol	antidyskinesia agent; antiparkinson drug; muscarinic antagonist	2016	2016	8.0	low	0	1
promethazine	1	phenothiazines; tertiary amine	anti-allergic agent; anticoronaviral agent; antiemetic; antipruritic drug; H1-receptor antagonist; local anaesthetic; sedative	2016	2016	8.0	low	0	1
propafenone	1	aromatic ketone; secondary alcohol; secondary amino compound	anti-arrhythmia drug	2016	2016	8.0	low	0	1
propantheline	1	xanthenes		2016	2016	8.0	low	0	1
propofol	1	phenols	anticonvulsant; antiemetic; intravenous anaesthetic; radical scavenger; sedative	2016	2016	8.0	low	0	1
propranolol	1	naphthalenes; propanolamine; secondary amine	anti-arrhythmia drug; antihypertensive agent; anxiolytic drug; beta-adrenergic antagonist; environmental contaminant; human blood serum metabolite; vasodilator agent; xenobiotic	2016	2016	8.0	low	0	1
protriptyline	1	carbotricyclic compound	antidepressant	2016	2016	8.0	low	0	1
pyridostigmine	1	pyridinium ion		2016	2016	8.0	low	0	1
pyrimethamine	1	aminopyrimidine; monochlorobenzenes	antimalarial; antiprotozoal drug; EC 1.5.1.3 (dihydrofolate reductase) inhibitor	2016	2016	8.0	low	0	1
sch 16134	1	benzodiazepine		2016	2016	8.0	low	0	1
quetiapine	1	dibenzothiazepine; N-alkylpiperazine; N-arylpiperazine	adrenergic antagonist; dopaminergic antagonist; histamine antagonist; second generation antipsychotic; serotonergic antagonist	2016	2016	8.0	low	0	1
rabeprazole	1	benzimidazoles; pyridines; sulfoxide	anti-ulcer drug; EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor	2016	2016	8.0	low	0	1
raloxifene	1	1-benzothiophenes; aromatic ketone; N-oxyethylpiperidine; phenols	bone density conservation agent; estrogen antagonist; estrogen receptor modulator	2016	2016	8.0	low	0	1
riluzole	1	benzothiazoles		2016	2016	8.0	low	0	1
rimantadine	1	alkylamine		2016	2016	8.0	low	0	1
risperidone	1	1,2-benzoxazoles; heteroarylpiperidine; organofluorine compound; pyridopyrimidine	alpha-adrenergic antagonist; dopaminergic antagonist; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; H1-receptor antagonist; psychotropic drug; second generation antipsychotic; serotonergic antagonist	2016	2016	8.0	low	0	1
rizatriptan	1	tryptamines	anti-inflammatory drug; serotonergic agonist; vasoconstrictor agent	2016	2016	8.0	low	0	1
ropinirole	1	indolones; tertiary amine	antidyskinesia agent; antiparkinson drug; central nervous system drug; dopamine agonist	2016	2016	8.0	low	0	1
salicylsalicylic acid	1	benzoate ester; benzoic acids; phenols; salicylates	antineoplastic agent; antirheumatic drug; EC 3.5.2.6 (beta-lactamase) inhibitor; hypoglycemic agent; non-narcotic analgesic; non-steroidal anti-inflammatory drug; prodrug	2016	2016	8.0	low	0	1
secobarbital	1	barbiturates	anaesthesia adjuvant; GABA modulator; sedative	2016	2016	8.0	low	0	1
sibutramine	1	organochlorine compound; tertiary amino compound	anti-obesity agent; serotonin uptake inhibitor	2016	2016	8.0	low	0	1
sulfadiazine	1	pyrimidines; substituted aniline; sulfonamide antibiotic; sulfonamide	antiinfective agent; antimicrobial agent; antiprotozoal drug; coccidiostat; drug allergen; EC 1.1.1.153 [sepiapterin reductase (L-erythro-7,8-dihydrobiopterin forming)] inhibitor; EC 2.5.1.15 (dihydropteroate synthase) inhibitor; environmental contaminant; xenobiotic	2016	2016	8.0	low	0	1
risedronic acid	1	pyridines		2016	2016	8.0	low	0	1
sotalol	1	ethanolamines; secondary alcohol; secondary amino compound; sulfonamide	anti-arrhythmia drug; beta-adrenergic antagonist; environmental contaminant; xenobiotic	2016	2016	8.0	low	0	1
imatinib	1	aromatic amine; benzamides; N-methylpiperazine; pyridines; pyrimidines	antineoplastic agent; apoptosis inducer; tyrosine kinase inhibitor	2016	2016	8.0	low	0	1
vorinostat	1	dicarboxylic acid diamide; hydroxamic acid	antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor	2016	2016	8.0	low	0	1
succinylcholine	1	quaternary ammonium ion; succinate ester	drug allergen; muscle relaxant; neuromuscular agent	2016	2016	8.0	low	0	1
sulfamethizole	1	sulfonamide antibiotic; sulfonamide; thiadiazoles	antiinfective agent; antimicrobial agent; drug allergen; EC 2.5.1.15 (dihydropteroate synthase) inhibitor	2016	2016	8.0	low	0	1
sulfasalazine	1			2016	2016	8.0	low	0	1
sulfathiazole	1	1,3-thiazoles; substituted aniline; sulfonamide antibiotic; sulfonamide	antiinfective agent; drug allergen; EC 2.5.1.15 (dihydropteroate synthase) inhibitor; environmental contaminant; xenobiotic	2016	2016	8.0	low	0	1
2-(octylamino)-1-[4-(propan-2-ylthio)phenyl]-1-propanol	1	alkylbenzene		2016	2016	8.0	low	0	1
sumatriptan	1	sulfonamide; tryptamines	serotonergic agonist; vasoconstrictor agent	2016	2016	8.0	low	0	1
temazepam	1	benzodiazepine		2016	2016	8.0	low	0	1
temozolomide	1	imidazotetrazine; monocarboxylic acid amide; triazene derivative	alkylating agent; antineoplastic agent; prodrug	2016	2016	8.0	low	0	1
terazosin	1	furans; piperazines; primary amino compound; quinazolines	alpha-adrenergic antagonist; antihypertensive agent; antineoplastic agent	2016	2016	8.0	low	0	1
terbutaline	1	phenylethanolamines; resorcinols	anti-asthmatic drug; beta-adrenergic agonist; bronchodilator agent; EC 3.1.1.7 (acetylcholinesterase) inhibitor; hypoglycemic agent; sympathomimetic agent; tocolytic agent	2016	2016	8.0	low	0	1
thalidomide	1	phthalimides; piperidones		2016	2016	8.0	low	0	1
thiabendazole	1	1,3-thiazoles; benzimidazole fungicide; benzimidazoles	antifungal agrochemical; antinematodal drug	2016	2016	8.0	low	0	1
thioridazine	1	phenothiazines; piperidines	alpha-adrenergic antagonist; dopaminergic antagonist; EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; first generation antipsychotic; H1-receptor antagonist; serotonergic antagonist	2016	2016	8.0	low	0	1
thiotepa	1	aziridines		2016	2016	8.0	low	0	1
ticlopidine	1	monochlorobenzenes; thienopyridine	anticoagulant; fibrin modulating drug; hematologic agent; P2Y12 receptor antagonist; platelet aggregation inhibitor	2016	2016	8.0	low	0	1
tinidazole	1	imidazoles	antiamoebic agent; antibacterial drug; antiparasitic agent; antiprotozoal drug	2016	2016	8.0	low	0	1
tiopronin	1	N-acyl-amino acid		2016	2016	8.0	low	0	1
tizanidine	1	benzothiadiazole; imidazoles	alpha-adrenergic agonist; muscle relaxant	2016	2016	8.0	low	0	1
tolazamide	1	N-sulfonylurea	hypoglycemic agent; potassium channel blocker	2016	2016	8.0	low	0	1
tolbutamide	1	N-sulfonylurea	human metabolite; hypoglycemic agent; insulin secretagogue; potassium channel blocker	2016	2016	8.0	low	0	1
tolmetin	1	aromatic ketone; monocarboxylic acid; pyrroles	EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-steroidal anti-inflammatory drug	2016	2016	8.0	low	0	1
ultram	1	aromatic ether; tertiary alcohol; tertiary amino compound		2016	2016	8.0	low	0	1
tranexamic acid	1	amino acid		2016	2016	8.0	low	0	1
trazodone	1	monochlorobenzenes; N-alkylpiperazine; N-arylpiperazine; triazolopyridine	adrenergic antagonist; antidepressant; anxiolytic drug; H1-receptor antagonist; sedative; serotonin uptake inhibitor	2016	2016	8.0	low	0	1
triamterene	1	pteridines	diuretic; sodium channel blocker	2016	2016	8.0	low	0	1
triazolam	1	triazolobenzodiazepine	sedative	2016	2016	8.0	low	0	1
trifluoperazine	1	N-alkylpiperazine; N-methylpiperazine; organofluorine compound; phenothiazines	antiemetic; calmodulin antagonist; dopaminergic antagonist; EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor; EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor; phenothiazine antipsychotic drug	2016	2016	8.0	low	0	1
trihexyphenidyl	1	amine		2016	2016	8.0	low	0	1
trimethadione	1	oxazolidinone	anticonvulsant; geroprotector	2016	2016	8.0	low	0	1
trimethobenzamide	1	benzamides; tertiary amino compound	antiemetic	2016	2016	8.0	low	0	1
trimethoprim	1	aminopyrimidine; methoxybenzenes	antibacterial drug; diuretic; drug allergen; EC 1.5.1.3 (dihydrofolate reductase) inhibitor; environmental contaminant; xenobiotic	2016	2016	8.0	low	0	1
trimetrexate	1			2016	2016	8.0	low	0	1
trimipramine	1	dibenzoazepine; tertiary amino compound	antidepressant; environmental contaminant; xenobiotic	2016	2016	8.0	low	0	1
troglitazone	1	chromanes; thiazolidinone	anticoagulant; anticonvulsant; antineoplastic agent; antioxidant; EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor; ferroptosis inhibitor; hypoglycemic agent; platelet aggregation inhibitor; vasodilator agent	2016	2016	8.0	low	0	1
tyramine	1	monoamine molecular messenger; primary amino compound; tyramines	EC 3.1.1.8 (cholinesterase) inhibitor; Escherichia coli metabolite; human metabolite; mouse metabolite; neurotransmitter	2016	2016	8.0	low	0	1
delavirdine	1	aminopyridine; indolecarboxamide; N-acylpiperazine; sulfonamide	antiviral drug; HIV-1 reverse transcriptase inhibitor	2016	2016	8.0	low	0	1
venlafaxine	1	cyclohexanols; monomethoxybenzene; tertiary alcohol; tertiary amino compound	adrenergic uptake inhibitor; analgesic; antidepressant; dopamine uptake inhibitor; environmental contaminant; serotonin uptake inhibitor; xenobiotic	2016	2016	8.0	low	0	1
vigabatrin	1	gamma-amino acid	anticonvulsant; EC 2.6.1.19 (4-aminobutyrate--2-oxoglutarate transaminase) inhibitor	2016	2016	8.0	low	0	1
ici 204,219	1	carbamate ester; indoles; N-sulfonylcarboxamide	anti-asthmatic agent; leukotriene antagonist	2016	2016	8.0	low	0	1
zaleplon	1	nitrile; pyrazolopyrimidine	anticonvulsant; anxiolytic drug; central nervous system depressant; sedative	2016	2016	8.0	low	0	1
zolpidem	1	imidazopyridine	central nervous system depressant; GABA agonist; sedative	2016	2016	8.0	low	0	1
zonisamide	1	1,2-benzoxazoles; sulfonamide	anticonvulsant; antioxidant; central nervous system drug; protective agent; T-type calcium channel blocker	2016	2016	8.0	low	0	1
cortisone acetate	1	corticosteroid hormone		2016	2016	8.0	low	0	1
mitomycin	1	mitomycin	alkylating agent; antineoplastic agent	2016	2016	8.0	low	0	1
prednisolone	1	11beta-hydroxy steroid; 17alpha-hydroxy steroid; 20-oxo steroid; 21-hydroxy steroid; 3-oxo-Delta(1),Delta(4)-steroid; C21-steroid; glucocorticoid; primary alpha-hydroxy ketone; tertiary alpha-hydroxy ketone	adrenergic agent; anti-inflammatory drug; antineoplastic agent; drug metabolite; environmental contaminant; immunosuppressive agent; xenobiotic	2016	2016	8.0	low	0	1
reserpine	1	alkaloid ester; methyl ester; yohimban alkaloid	adrenergic uptake inhibitor; antihypertensive agent; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; environmental contaminant; first generation antipsychotic; plant metabolite; xenobiotic	2016	2016	8.0	low	0	1
phentolamine	1	imidazoles; phenols; substituted aniline; tertiary amino compound	alpha-adrenergic antagonist; vasodilator agent	2016	2016	8.0	low	0	1
sorbitol	1	glucitol	cathartic; Escherichia coli metabolite; food humectant; human metabolite; laxative; metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite; sweetening agent	2016	2016	8.0	low	0	1
thyroxine	1	2-halophenol; iodophenol; L-phenylalanine derivative; non-proteinogenic L-alpha-amino acid; thyroxine zwitterion; thyroxine	antithyroid drug; human metabolite; mouse metabolite; thyroid hormone	2016	2016	8.0	low	0	1
dextroamphetamine	1	1-phenylpropan-2-amine	adrenergic agent; adrenergic uptake inhibitor; dopamine uptake inhibitor; dopaminergic agent; neurotoxin; sympathomimetic agent	2016	2016	8.0	low	0	1
spironolactone	1	3-oxo-Delta(4) steroid; oxaspiro compound; steroid lactone; thioester	aldosterone antagonist; antihypertensive agent; diuretic; environmental contaminant; xenobiotic	2016	2016	8.0	low	0	1
penicillamine	1	non-proteinogenic alpha-amino acid; penicillamine	antirheumatic drug; chelator; copper chelator; drug allergen	2016	2016	8.0	low	0	1
cysteine	1	cysteine zwitterion; cysteine; L-alpha-amino acid; proteinogenic amino acid; serine family amino acid	EC 4.3.1.3 (histidine ammonia-lyase) inhibitor; flour treatment agent; human metabolite	2016	2016	8.0	low	0	1
prednisone	1	11-oxo steroid; 17alpha-hydroxy steroid; 20-oxo steroid; 21-hydroxy steroid; 3-oxo-Delta(1),Delta(4)-steroid; C21-steroid; glucocorticoid; primary alpha-hydroxy ketone; tertiary alpha-hydroxy ketone	adrenergic agent; anti-inflammatory drug; antineoplastic agent; immunosuppressive agent; prodrug	2016	2016	8.0	low	0	1
estrone	1	17-oxo steroid; 3-hydroxy steroid; phenolic steroid; phenols	antineoplastic agent; bone density conservation agent; estrogen; human metabolite; mouse metabolite	2016	2016	8.0	low	0	1
oxandrolone	1	17beta-hydroxy steroid; 3-oxo steroid; anabolic androgenic steroid; oxa-steroid	anabolic agent; androgen	2016	2016	8.0	low	0	1
penicillin g	1	penicillin allergen; penicillin	antibacterial drug; drug allergen; epitope	2016	2016	8.0	low	0	1
pilocarpine	1	pilocarpine	antiglaucoma drug	2016	2016	8.0	low	0	1
triiodothyronine	1	2-halophenol; amino acid zwitterion; iodophenol; iodothyronine	human metabolite; mouse metabolite; thyroid hormone	2016	2016	8.0	low	0	1
chloramphenicol	1	C-nitro compound; carboxamide; diol; organochlorine compound	antibacterial drug; antimicrobial agent; Escherichia coli metabolite; geroprotector; Mycoplasma genitalium metabolite; protein synthesis inhibitor	2016	2016	8.0	low	0	1
glutamine	1	amino acid zwitterion; glutamine family amino acid; glutamine; L-alpha-amino acid; polar amino acid zwitterion; proteinogenic amino acid	EC 1.14.13.39 (nitric oxide synthase) inhibitor; Escherichia coli metabolite; human metabolite; metabolite; micronutrient; mouse metabolite; nutraceutical; Saccharomyces cerevisiae metabolite	2016	2016	8.0	low	0	1
vincristine	1	acetate ester; formamides; methyl ester; organic heteropentacyclic compound; organic heterotetracyclic compound; tertiary alcohol; tertiary amino compound; vinca alkaloid	antineoplastic agent; drug; microtubule-destabilising agent; plant metabolite; tubulin modulator	2016	2016	8.0	low	0	1
physostigmine	1	carbamate ester; indole alkaloid	antidote to curare poisoning; EC 3.1.1.8 (cholinesterase) inhibitor; miotic	2016	2016	8.0	low	0	1
apomorphine	1	aporphine alkaloid	alpha-adrenergic drug; antidyskinesia agent; antiparkinson drug; dopamine agonist; emetic; serotonergic drug	2016	2016	8.0	low	0	1
methyltestosterone	1	17beta-hydroxy steroid; 3-oxo-Delta(4) steroid; enone	anabolic agent; androgen; antineoplastic agent	2016	2016	8.0	low	0	1
tetrabenazine	1	benzoquinolizine; cyclic ketone; tertiary amino compound		2016	2016	8.0	low	0	1
kanamycin a	1	kanamycins	bacterial metabolite	2016	2016	8.0	low	0	1
edetic acid	1	ethylenediamine derivative; polyamino carboxylic acid; tetracarboxylic acid	anticoagulant; antidote; chelator; copper chelator; geroprotector	2016	2016	8.0	low	0	1
cysteamine	1	amine; thiol	geroprotector; human metabolite; mouse metabolite; radiation protective agent	2016	2016	8.0	low	0	1
acetylcholine chloride	1	quaternary ammonium salt		2016	2016	8.0	low	0	1
mepazine	1	phenothiazines		2016	2016	8.0	low	0	1
cloxacillin	1	penicillin allergen; penicillin; semisynthetic derivative	antibacterial agent; antibacterial drug	2016	2016	8.0	low	0	1
calcium acetate	1	calcium salt	chelator	2016	2016	8.0	low	0	1
methionine	1	aspartate family amino acid; L-alpha-amino acid; methionine zwitterion; methionine; proteinogenic amino acid	antidote to paracetamol poisoning; human metabolite; micronutrient; mouse metabolite; nutraceutical	2016	2016	8.0	low	0	1
colchicine	1	alkaloid; colchicine	anti-inflammatory agent; gout suppressant; mutagen	2016	2016	8.0	low	0	1
mebanazine	1	benzenes		2016	2016	8.0	low	0	1
oxacillin	1	penicillin	antibacterial agent; antibacterial drug	2016	2016	8.0	low	0	1
cycloserine	1	4-amino-1,2-oxazolidin-3-one; organonitrogen heterocyclic antibiotic; organooxygen heterocyclic antibiotic; zwitterion	antiinfective agent; antimetabolite; antitubercular agent; metabolite; NMDA receptor agonist	2016	2016	8.0	low	0	1
benziodarone	1	aromatic ketone		2016	2016	8.0	low	0	1
ampicillin	1	beta-lactam antibiotic; penicillin allergen; penicillin	antibacterial drug	2016	2016	8.0	low	0	1
mannitol	1	mannitol	allergen; antiglaucoma drug; compatible osmolytes; Escherichia coli metabolite; food anticaking agent; food bulking agent; food humectant; food stabiliser; food thickening agent; hapten; metabolite; osmotic diuretic; sweetening agent	2016	2016	8.0	low	0	1
cytarabine	1	beta-D-arabinoside; monosaccharide derivative; pyrimidine nucleoside	antimetabolite; antineoplastic agent; antiviral agent; immunosuppressive agent	2016	2016	8.0	low	0	1
arginine	1	arginine; glutamine family amino acid; L-alpha-amino acid; proteinogenic amino acid	biomarker; Escherichia coli metabolite; micronutrient; mouse metabolite; nutraceutical	2016	2016	8.0	low	0	1
perflutren	1	fluoroalkane; fluorocarbon		2016	2016	8.0	low	0	1
fluoxymesterone	1	11beta-hydroxy steroid; 17beta-hydroxy steroid; 3-oxo-Delta(4) steroid; anabolic androgenic steroid; fluorinated steroid	anabolic agent; antineoplastic agent	2016	2016	8.0	low	0	1
methsuximide	1	organic molecular entity		2016	2016	8.0	low	0	1
tromethamine	1	primary amino compound; triol	buffer	2016	2016	8.0	low	0	1
methylprednisolone	1	6-methylprednisolone; primary alpha-hydroxy ketone; tertiary alpha-hydroxy ketone	adrenergic agent; anti-inflammatory drug; antiemetic; environmental contaminant; neuroprotective agent; xenobiotic	2016	2016	8.0	low	0	1
brompheniramine	1	organobromine compound; pyridines	anti-allergic agent; H1-receptor antagonist	2016	2016	8.0	low	0	1
penicillin v	1	penicillin allergen; penicillin		2016	2016	8.0	low	0	1
isosorbide dinitrate	1	glucitol derivative; nitrate ester	nitric oxide donor; vasodilator agent	2016	2016	8.0	low	0	1
pseudoephedrine	1	phenylethanolamines; secondary alcohol; secondary amino compound	anti-asthmatic drug; bronchodilator agent; central nervous system drug; nasal decongestant; plant metabolite; sympathomimetic agent; vasoconstrictor agent; xenobiotic	2016	2016	8.0	low	0	1
diethylpropion	1	aromatic ketone; tertiary amine	appetite depressant	2016	2016	8.0	low	0	1
benzonatate	1	benzoate ester; secondary amino compound; substituted aniline	anaesthetic; antitussive	2016	2016	8.0	low	0	1
methylergonovine	1	ergoline alkaloid		2016	2016	8.0	low	0	1
cinchophen	1	quinolines		2016	2016	8.0	low	0	1
nafcillin	1	penicillin allergen; penicillin	antibacterial drug	2016	2016	8.0	low	0	1
methohexital	1	acetylenic compound; barbiturates	drug allergen; intravenous anaesthetic	2016	2016	8.0	low	0	1
ephedrine	1	phenethylamine alkaloid; phenylethanolamines	bacterial metabolite; environmental contaminant; nasal decongestant; plant metabolite; sympathomimetic agent; vasoconstrictor agent; xenobiotic	2016	2016	8.0	low	0	1
aminophylline	1	mixture	bronchodilator agent; cardiotonic drug	2016	2016	8.0	low	0	1
azacitidine	1	N-glycosyl-1,3,5-triazine; nucleoside analogue	antineoplastic agent	2016	2016	8.0	low	0	1
galantamine	1	benzazepine alkaloid fundamental parent; benzazepine alkaloid; organic heterotetracyclic compound; tertiary amino compound	antidote to curare poisoning; cholinergic drug; EC 3.1.1.7 (acetylcholinesterase) inhibitor; EC 3.1.1.8 (cholinesterase) inhibitor; plant metabolite	2016	2016	8.0	low	0	1
nandrolone decanoate	1	steroid ester		2016	2016	8.0	low	0	1
dextropropoxyphene	1	1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate	mu-opioid receptor agonist; opioid analgesic	2016	2016	8.0	low	0	1
chenodeoxycholic acid	1	bile acid; C24-steroid; dihydroxy-5beta-cholanic acid	human metabolite; mouse metabolite	2016	2016	8.0	low	0	1
4-hydroxybutyric acid	1	4-hydroxy monocarboxylic acid; hydroxybutyric acid	general anaesthetic; GHB receptor agonist; neurotoxin; sedative	2016	2016	8.0	low	0	1
dihydroergotamine	1	ergot alkaloid; semisynthetic derivative	dopamine agonist; non-narcotic analgesic; serotonergic agonist; sympatholytic agent; vasoconstrictor agent	2016	2016	8.0	low	0	1
medroxyprogesterone	1	17alpha-hydroxy steroid; 20-oxo steroid; 3-oxo-Delta(4) steroid; tertiary alpha-hydroxy ketone	contraceptive drug; progestin; synthetic oral contraceptive	2016	2016	8.0	low	0	1
dimenhydrinate	1	diarylmethane		2016	2016	8.0	low	0	1
methamphetamine	1	amphetamines; secondary amine	central nervous system stimulant; environmental contaminant; neurotoxin; psychotropic drug; xenobiotic	2016	2016	8.0	low	0	1
levocarnitine	1	carnitine	antilipemic drug; nootropic agent; nutraceutical; Saccharomyces cerevisiae metabolite; water-soluble vitamin (role)	2016	2016	8.0	low	0	1
sulfanilylurea	1	benzenes; sulfonamide		2016	2016	8.0	low	0	1
lactulose	1	glycosylfructose	gastrointestinal drug; laxative	2016	2016	8.0	low	0	1
pamabrom	1			2016	2016	8.0	low	0	1
acetylcysteine	1	acetylcysteine; L-cysteine derivative; N-acetyl-L-amino acid	antidote to paracetamol poisoning; antiinfective agent; antioxidant; antiviral drug; ferroptosis inhibitor; geroprotector; human metabolite; mucolytic; radical scavenger; vulnerary	2016	2016	8.0	low	0	1
erythromycin	1	cyclic ketone; erythromycin		2016	2016	8.0	low	0	1
levonorgestrel	1	17beta-hydroxy steroid; 3-oxo-Delta(4) steroid; terminal acetylenic compound	contraceptive drug; female contraceptive drug; progestin; synthetic oral contraceptive	2016	2016	8.0	low	0	1
diphenoxylate	1	ethyl ester; nitrile; piperidinecarboxylate ester; tertiary amine	antidiarrhoeal drug	2016	2016	8.0	low	0	1
ethambutol	1	ethanolamines; ethylenediamine derivative	antitubercular agent; environmental contaminant; xenobiotic	2016	2016	8.0	low	0	1
vancomycin	1	glycopeptide	antibacterial drug; antimicrobial agent; bacterial metabolite	2016	2016	8.0	low	0	1
d-alpha tocopherol	1	alpha-tocopherol	algal metabolite; antiatherogenic agent; anticoagulant; antioxidant; antiviral agent; EC 2.7.11.13 (protein kinase C) inhibitor; immunomodulator; micronutrient; nutraceutical; plant metabolite	2016	2016	8.0	low	0	1
ibufenac	1	monocarboxylic acid	EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; hepatotoxic agent; non-narcotic analgesic; non-steroidal anti-inflammatory drug	2016	2016	8.0	low	0	1
metaxalone	1	aromatic ether		2016	2016	8.0	low	0	1
spectinomycin	1	cyclic acetal; cyclic hemiketal; cyclic ketone; pyranobenzodioxin; secondary alcohol; secondary amino compound	antibacterial drug; antimicrobial agent; bacterial metabolite	2016	2016	8.0	low	0	1
dronabinol	1	benzochromene; diterpenoid; phytocannabinoid; polyketide	cannabinoid receptor agonist; epitope; hallucinogen; metabolite; non-narcotic analgesic	2016	2016	8.0	low	0	1
amiloride	1	aromatic amine; guanidines; organochlorine compound; pyrazines	diuretic; sodium channel blocker	2016	2016	8.0	low	0	1
pimozide	1	benzimidazoles; heteroarylpiperidine; organofluorine compound	antidyskinesia agent; dopaminergic antagonist; first generation antipsychotic; H1-receptor antagonist; serotonergic antagonist	2016	2016	8.0	low	0	1
dexbrompheniramine	1	brompheniramine	anti-allergic agent; H1-receptor antagonist	2016	2016	8.0	low	0	1
stavudine	1	dihydrofuran; nucleoside analogue; organic molecular entity	antimetabolite; antiviral agent; EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor	2016	2016	8.0	low	0	1
dicloxacillin	1	dichlorobenzene; penicillin	antibacterial drug	2016	2016	8.0	low	0	1
megestrol	1	17alpha-hydroxy steroid; 20-oxo steroid; 3-oxo-Delta(4) steroid; tertiary alpha-hydroxy ketone	antineoplastic agent; appetite enhancer; contraceptive drug; progestin; synthetic oral contraceptive	2016	2016	8.0	low	0	1
streptomycin	1	antibiotic antifungal drug; antibiotic fungicide; streptomycins	antibacterial drug; antifungal agrochemical; antimicrobial agent; antimicrobial drug; bacterial metabolite; protein synthesis inhibitor	2016	2016	8.0	low	0	1
cladribine	1	organochlorine compound; purine 2'-deoxyribonucleoside	antineoplastic agent; immunosuppressive agent	2016	2016	8.0	low	0	1
carbenicillin	1	penicillin allergen; penicillin	antibacterial drug	2016	2016	8.0	low	0	1
clomacran	1	acridines		2016	2016	8.0	medium	0	1
methenamine hippurate	1	N-acylglycine		2016	2016	8.0	low	0	1
olsalazine	1	azobenzenes; dicarboxylic acid	non-steroidal anti-inflammatory drug; prodrug	2016	2016	8.0	low	0	1
sodium thiosulfate	1	inorganic sodium salt	antidote to cyanide poisoning; antifungal drug; nephroprotective agent	2016	2016	8.0	low	0	1
selegiline	1	selegiline; terminal acetylenic compound	geroprotector	2016	2016	8.0	low	0	1
clemastine	1	monochlorobenzenes; N-alkylpyrrolidine	anti-allergic agent; antipruritic drug; H1-receptor antagonist; muscarinic antagonist	2016	2016	8.0	low	0	1
cephalexin	1	beta-lactam antibiotic allergen; cephalosporin; semisynthetic derivative	antibacterial drug	2016	2016	8.0	low	0	1
danazol	1	17beta-hydroxy steroid; terminal acetylenic compound	anti-estrogen; estrogen antagonist; geroprotector	2016	2016	8.0	low	0	1
fenclozic acid	1			2016	2016	8.0	low	0	1
laxagetten 4,4'-diacetoxydiphenylpyridylemethane	1			2016	2016	8.0	medium	0	1
daunorubicin	1	aminoglycoside antibiotic; anthracycline; p-quinones; tetracenequinones	antineoplastic agent; bacterial metabolite	2016	2016	8.0	low	0	1
fludarabine phosphate	1	nucleoside analogue; organofluorine compound; purine arabinonucleoside monophosphate	antimetabolite; antineoplastic agent; antiviral agent; DNA synthesis inhibitor; immunosuppressive agent; prodrug	2016	2016	8.0	low	0	1
alclofenac	1	aromatic ether; monocarboxylic acid; monochlorobenzenes	drug allergen; non-narcotic analgesic; non-steroidal anti-inflammatory drug	2016	2016	8.0	medium	0	1
bromocriptine	1	indole alkaloid	antidyskinesia agent; antiparkinson drug; dopamine agonist; hormone antagonist	2016	2016	8.0	low	0	1
oxyphenisatin	1	indoles		2016	2016	8.0	low	0	1
fludrocortisone	1	11beta-hydroxy steroid; 17alpha-hydroxy steroid; 20-oxo steroid; 21-hydroxy steroid; 3-oxo-Delta(4) steroid; C21-steroid; fluorinated steroid; mineralocorticoid	adrenergic agent; anti-inflammatory drug	2016	2016	8.0	low	0	1
ursodeoxycholic acid	1	bile acid; C24-steroid; dihydroxy-5beta-cholanic acid	human metabolite; mouse metabolite	2016	2016	8.0	low	0	1
dexchlorpheniramine	1	chlorphenamine		2016	2016	8.0	low	0	1
clometacin	1	N-acylindole		2016	2016	8.0	low	0	1
cefazolin	1	beta-lactam antibiotic allergen; cephalosporin; tetrazoles; thiadiazoles	antibacterial drug	2016	2016	8.0	low	0	1
amoxicillin	1	penicillin allergen; penicillin	antibacterial drug	2016	2016	8.0	low	0	1
timolol	1	timolol	anti-arrhythmia drug; antiglaucoma drug; antihypertensive agent; beta-adrenergic antagonist	2016	2016	8.0	low	0	1
oxcarbazepine	1	cyclic ketone; dibenzoazepine	anticonvulsant; drug allergen	2016	2016	8.0	low	0	1
carbidopa	1	catechols; hydrazines; monocarboxylic acid	antiparkinson drug; dopaminergic agent; EC 4.1.1.28 (aromatic-L-amino-acid decarboxylase) inhibitor	2016	2016	8.0	low	0	1
moricizine	1	carbamate ester; morpholines; phenothiazines	anti-arrhythmia drug	2016	2016	8.0	low	0	1
amineptin	1	amino acid; carbocyclic fatty acid; carbotricyclic compound; secondary amino compound	antidepressant; dopamine uptake inhibitor	2016	2016	8.0	low	0	1
zidovudine	1	azide; pyrimidine 2',3'-dideoxyribonucleoside	antimetabolite; antiviral drug; HIV-1 reverse transcriptase inhibitor	2016	2016	8.0	low	0	1
pirprofen	1	pyrroline		2016	2016	8.0	low	0	1
paclitaxel	1	taxane diterpenoid; tetracyclic diterpenoid	antineoplastic agent; human metabolite; metabolite; microtubule-stabilising agent	2016	2016	8.0	low	0	1
etoposide	1	beta-D-glucoside; furonaphthodioxole; organic heterotetracyclic compound	antineoplastic agent; DNA synthesis inhibitor	2016	2016	8.0	low	0	1
dobutamine	1	catecholamine; secondary amine	beta-adrenergic agonist; cardiotonic drug; sympathomimetic agent	2016	2016	8.0	low	0	1
penbutolol	1	ethanolamines		2016	2016	8.0	low	0	1
ribavirin	1	1-ribosyltriazole; aromatic amide; monocarboxylic acid amide; primary carboxamide	anticoronaviral agent; antiinfective agent; antimetabolite; antiviral agent; EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor	2016	2016	8.0	low	0	1
amikacin	1	alpha-D-glucoside; amino cyclitol glycoside; aminoglycoside; carboxamide	antibacterial drug; antimicrobial agent; nephrotoxin	2016	2016	8.0	low	0	1
cephradine	1	beta-lactam antibiotic allergen; cephalosporin	antibacterial drug	2016	2016	8.0	low	0	1
ticrynafen	1	aromatic ether; aromatic ketone; dichlorobenzene; monocarboxylic acid; thiophenes	antihypertensive agent; hepatotoxic agent; loop diuretic	2016	2016	8.0	low	0	1
methyldopa	1	L-tyrosine derivative; non-proteinogenic L-alpha-amino acid	alpha-adrenergic agonist; antihypertensive agent; hapten; peripheral nervous system drug; sympatholytic agent	2016	2016	8.0	low	0	1
diltiazem	1	5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate	antihypertensive agent; calcium channel blocker; vasodilator agent	2016	2016	8.0	low	0	1
vecuronium	1	acetate ester; androstane; quaternary ammonium ion	drug allergen; muscle relaxant; neuromuscular agent; nicotinic antagonist	2016	2016	8.0	medium	0	1
benoxaprofen	1	1,3-benzoxazoles; monocarboxylic acid; monochlorobenzenes	antipsoriatic; antipyretic; EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor; hepatotoxic agent; nephrotoxin; non-narcotic analgesic; non-steroidal anti-inflammatory drug; protein kinase C agonist	2016	2016	8.0	low	0	1
exifone	1	benzophenones		2016	2016	8.0	low	0	1
mefloquine	1	[2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol	antimalarial	2016	2016	8.0	low	0	1
nitazoxanide	1	benzamides; carboxylic ester		2016	2016	8.0	low	0	1
sufentanil	1	anilide; ether; piperidines; thiophenes	anaesthesia adjuvant; intravenous anaesthetic; mu-opioid receptor agonist; opioid analgesic	2016	2016	8.0	low	0	1
acarbose	1	tetrasaccharide derivative	EC 3.2.1.1 (alpha-amylase) inhibitor; EC 3.2.1.20 (alpha-glucosidase) inhibitor; geroprotector; hypoglycemic agent	2016	2016	8.0	low	0	1
torsemide	1	aminopyridine; N-sulfonylurea; secondary amino compound	antihypertensive agent; loop diuretic	2016	2016	8.0	low	0	1
epirubicin	1	aminoglycoside; anthracycline antibiotic; anthracycline; deoxy hexoside; monosaccharide derivative; p-quinones; primary alpha-hydroxy ketone; tertiary alpha-hydroxy ketone	antimicrobial agent; antineoplastic agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor	2016	2016	8.0	low	0	1
idarubicin	1	anthracycline antibiotic; deoxy hexoside; monosaccharide derivative		2016	2016	8.0	low	0	1
piperacillin	1	penicillin allergen; penicillin	antibacterial drug	2016	2016	8.0	low	0	1
paroxetine	1	aromatic ether; benzodioxoles; organofluorine compound; piperidines	antidepressant; anxiolytic drug; hepatotoxic agent; P450 inhibitor; serotonin uptake inhibitor	2016	2016	8.0	low	0	1
captopril	1	alkanethiol; L-proline derivative; N-acylpyrrolidine; pyrrolidinemonocarboxylic acid	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor	2016	2016	8.0	low	0	1
cefoperazone	1	cephalosporin	antibacterial drug	2016	2016	8.0	low	0	1
atracurium	1	diester; quaternary ammonium ion	muscle relaxant; nicotinic antagonist	2016	2016	8.0	low	0	1
pergolide	1	diamine; methyl sulfide; organic heterotetracyclic compound	antiparkinson drug; dopamine agonist	2016	2016	8.0	low	0	1
cefadroxil anhydrous	1	cephalosporin	antibacterial drug	2016	2016	8.0	low	0	1
fialuridine	1			2016	2016	8.0	low	0	1
cefaclor anhydrous	1	cephalosporin	antibacterial drug; drug allergen	2016	2016	8.0	low	0	1
alfentanil	1	monocarboxylic acid amide; piperidines	central nervous system depressant; intravenous anaesthetic; mu-opioid receptor agonist; opioid analgesic; peripheral nervous system drug	2016	2016	8.0	low	0	1
miglustat	1	piperidines; tertiary amino compound	anti-HIV agent; EC 2.4.1.80 (ceramide glucosyltransferase) inhibitor	2016	2016	8.0	low	0	1
haloperidol decanoate	1	organic molecular entity		2016	2016	8.0	low	0	1
cefotetan	1			2016	2016	8.0	low	0	1
lovastatin	1	delta-lactone; fatty acid ester; hexahydronaphthalenes; polyketide; statin (naturally occurring)	anticholesteremic drug; antineoplastic agent; Aspergillus metabolite; prodrug	2016	2016	8.0	low	0	1
tolrestat	1	naphthalenes	EC 1.1.1.21 (aldehyde reductase) inhibitor	2016	2016	8.0	low	0	1
simvastatin	1	delta-lactone; fatty acid ester; hexahydronaphthalenes; statin (semi-synthetic)	EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor; EC 3.4.24.83 (anthrax lethal factor endopeptidase) inhibitor; ferroptosis inducer; geroprotector; prodrug	2016	2016	8.0	low	0	1
balsalazide	1			2016	2016	8.0	low	0	1
pravastatin	1	3-hydroxy carboxylic acid; carbobicyclic compound; carboxylic ester; hydroxy monocarboxylic acid; secondary alcohol; statin (semi-synthetic)	anticholesteremic drug; environmental contaminant; metabolite; xenobiotic	2016	2016	8.0	low	0	1
cabergoline	1	N-acylurea	antineoplastic agent; antiparkinson drug; dopamine agonist	2016	2016	8.0	low	0	1
atomoxetine	1	aromatic ether; secondary amino compound; toluenes	adrenergic uptake inhibitor; antidepressant; environmental contaminant; xenobiotic	2016	2016	8.0	low	0	1
quinapril	1	dicarboxylic acid monoester; ethyl ester; isoquinolines; tertiary carboxamide	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; prodrug	2016	2016	8.0	low	0	1
alpidem	1	imidazoles		2016	2016	8.0	low	0	1
mifepristone	1	3-oxo-Delta(4) steroid; acetylenic compound; tertiary amino compound	abortifacient; contraceptive drug; hormone antagonist; synthetic oral contraceptive	2016	2016	8.0	low	0	1
fosphenytoin	1	imidazolidine-2,4-dione		2016	2016	8.0	low	0	1
ranolazine	1	aromatic amide; monocarboxylic acid amide; monomethoxybenzene; N-alkylpiperazine; secondary alcohol		2016	2016	8.0	low	0	1
finasteride	1	3-oxo steroid; aza-steroid; delta-lactam	androgen antagonist; antihyperplasia drug; EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor	2016	2016	8.0	low	0	1
esmolol	1	aromatic ether; ethanolamines; methyl ester; secondary alcohol; secondary amino compound		2016	2016	8.0	low	0	1
adefovir	1	6-aminopurines; ether; phosphonic acids	antiviral drug; DNA synthesis inhibitor; drug metabolite; HIV-1 reverse transcriptase inhibitor; nephrotoxic agent	2016	2016	8.0	low	0	1
aromasil	1	17-oxo steroid; 3-oxo-Delta(1),Delta(4)-steroid	antineoplastic agent; EC 1.14.14.14 (aromatase) inhibitor; environmental contaminant; xenobiotic	2016	2016	8.0	low	0	1
zileuton	1	1-benzothiophenes; ureas	anti-asthmatic drug; EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor; ferroptosis inhibitor; leukotriene antagonist; non-steroidal anti-inflammatory drug	2016	2016	8.0	low	0	1
clopidogrel	1	methyl ester; monochlorobenzenes; thienopyridine	anticoagulant; P2Y12 receptor antagonist; platelet aggregation inhibitor	2016	2016	8.0	low	0	1
cidofovir anhydrous	1	phosphonic acids; pyrimidone	anti-HIV agent; antineoplastic agent; antiviral drug; photosensitizing agent	2016	2016	8.0	low	0	1
tiagabine	1	beta-amino acid; piperidinemonocarboxylic acid; tertiary amino compound; thiophenes	anticonvulsant; GABA reuptake inhibitor	2016	2016	8.0	low	0	1
topotecan	1	pyranoindolizinoquinoline	antineoplastic agent; EC 5.99.1.2 (DNA topoisomerase) inhibitor	2016	2016	8.0	low	0	1
bromfenac	1	aromatic amino acid; benzophenones; organobromine compound; substituted aniline	non-narcotic analgesic; non-steroidal anti-inflammatory drug	2016	2016	8.0	low	0	1
gemcitabine	1	organofluorine compound; pyrimidine 2'-deoxyribonucleoside	antimetabolite; antineoplastic agent; antiviral drug; DNA synthesis inhibitor; EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor; environmental contaminant; immunosuppressive agent; photosensitizing agent; prodrug; radiosensitizing agent; xenobiotic	2016	2016	8.0	low	0	1
ibutilide	1	benzenes; organic amino compound		2016	2016	8.0	low	0	1
aripiprazole	1	aromatic ether; delta-lactam; dichlorobenzene; N-alkylpiperazine; N-arylpiperazine; quinolone	drug metabolite; H1-receptor antagonist; second generation antipsychotic; serotonergic agonist	2016	2016	8.0	low	0	1
remifentanil	1	alpha-amino acid ester; anilide; monocarboxylic acid amide; piperidinecarboxylate ester	intravenous anaesthetic; mu-opioid receptor agonist; opioid analgesic; sedative	2016	2016	8.0	low	0	1
atorvastatin	1	aromatic amide; dihydroxy monocarboxylic acid; monofluorobenzenes; pyrroles; statin (synthetic)	environmental contaminant; xenobiotic	2016	2016	8.0	low	0	1
lamivudine	1	monothioacetal; nucleoside analogue; oxacycle; primary alcohol	allergen; anti-HBV agent; antiviral drug; EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor; HIV-1 reverse transcriptase inhibitor; prodrug	2016	2016	8.0	low	0	1
duloxetine	1	duloxetine		2016	2016	8.0	low	0	1
irinotecan	1	carbamate ester; delta-lactone; N-acylpiperidine; pyranoindolizinoquinoline; ring assembly; tertiary alcohol; tertiary amino compound	antineoplastic agent; apoptosis inducer; EC 5.99.1.2 (DNA topoisomerase) inhibitor; prodrug	2016	2016	8.0	low	0	1
valsartan	1	biphenylyltetrazole; monocarboxylic acid amide; monocarboxylic acid	angiotensin receptor antagonist; antihypertensive agent; environmental contaminant; xenobiotic	2016	2016	8.0	low	0	1
ibandronic acid	1			2016	2016	8.0	low	0	1
ziprasidone	1	1,2-benzisothiazole; indolones; organochlorine compound; piperazines	antipsychotic agent; dopaminergic antagonist; histamine antagonist; muscarinic antagonist; psychotropic drug; serotonergic antagonist	2016	2016	8.0	low	0	1
zolmitriptan	1	oxazolidinone; tryptamines	anti-inflammatory drug; serotonergic agonist; vasoconstrictor agent	2016	2016	8.0	low	0	1
emtricitabine	1	monothioacetal; nucleoside analogue; organofluorine compound; pyrimidone	antiviral drug; HIV-1 reverse transcriptase inhibitor	2016	2016	8.0	low	0	1
tasosartan	1	biphenyls		2016	2016	8.0	low	0	1
tiludronic acid	1	organochlorine compound		2016	2016	8.0	low	0	1
tirofiban	1	L-tyrosine derivative; piperidines; sulfonamide	anticoagulant; fibrin modulating drug; platelet glycoprotein-IIb/IIIa receptor antagonist	2016	2016	8.0	low	0	1
capecitabine	1	carbamate ester; cytidines; organofluorine compound	antimetabolite; antineoplastic agent; prodrug	2016	2016	8.0	low	0	1
adenosine	1	adenosines; purines D-ribonucleoside	analgesic; anti-arrhythmia drug; fundamental metabolite; human metabolite; vasodilator agent	2016	2016	8.0	low	0	1
trovafloxacin	1			2016	2016	8.0	low	0	1
cefprozil	1	cephalosporin; semisynthetic derivative	antibacterial drug	2016	2016	8.0	medium	0	1
efavirenz	1	acetylenic compound; benzoxazine; cyclopropanes; organochlorine compound; organofluorine compound	antiviral drug; HIV-1 reverse transcriptase inhibitor	2016	2016	8.0	low	0	1
nelfinavir	1	aryl sulfide; benzamides; organic heterobicyclic compound; phenols; secondary alcohol; tertiary amino compound	antineoplastic agent; HIV protease inhibitor	2016	2016	8.0	low	0	1
fenofibric acid	1	aromatic ketone; chlorobenzophenone; monocarboxylic acid	drug metabolite; marine xenobiotic metabolite	2016	2016	8.0	low	0	1
plerixafor	1	azacycloalkane; azamacrocycle; benzenes; crown amine; secondary amino compound; tertiary amino compound	anti-HIV agent; antineoplastic agent; C-X-C chemokine receptor type 4 antagonist; immunological adjuvant	2016	2016	8.0	low	0	1
amprenavir	1	carbamate ester; sulfonamide; tetrahydrofuryl ester	antiviral drug; HIV protease inhibitor	2016	2016	8.0	low	0	1
oseltamivir	1	acetamides; amino acid ester; cyclohexenecarboxylate ester; primary amino compound	antiviral drug; EC 3.2.1.18 (exo-alpha-sialidase) inhibitor; environmental contaminant; prodrug; xenobiotic	2016	2016	8.0	low	0	1
histamine phosphate	1	phosphate salt	histamine agonist	2016	2016	8.0	low	0	1
tilbroquinol	1	organohalogen compound; quinolines		2016	2016	8.0	medium	0	1
bendamustine	1	benzimidazoles		2016	2016	8.0	low	0	1
droxicam	1	organic heterotricyclic compound; pyridines	cyclooxygenase 1 inhibitor; hepatotoxic agent; non-narcotic analgesic; non-steroidal anti-inflammatory drug; platelet aggregation inhibitor; prodrug	2016	2016	8.0	low	0	1
ebrotidine	1	sulfonamide		2016	2016	8.0	low	0	1
repaglinide	1	piperidines		2016	2016	8.0	low	0	1
telmisartan	1	benzimidazoles; biphenyls; carboxybiphenyl	angiotensin receptor antagonist; antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; environmental contaminant; xenobiotic	2016	2016	8.0	low	0	1
sertraline	1	dichlorobenzene; secondary amino compound; tetralins	antidepressant; serotonin uptake inhibitor	2016	2016	8.0	low	0	1
zoledronic acid	1	1,1-bis(phosphonic acid); imidazoles	bone density conservation agent	2016	2016	8.0	low	0	1
acamprosate	1	acetamides; organosulfonic acid	environmental contaminant; neurotransmitter agent; xenobiotic	2016	2016	8.0	low	0	1
isaxonine	1	aminopyrimidine		2016	2016	8.0	low	0	1
nebivolol	1	chromanes; diol; organofluorine compound; secondary alcohol; secondary amino compound		2016	2016	8.0	medium	0	1
uk 68798	1	aromatic ether; sulfonamide; tertiary amino compound	anti-arrhythmia drug; potassium channel blocker	2016	2016	8.0	low	0	1
hp 873	1	1,2-benzoxazoles; aromatic ether; aromatic ketone; methyl ketone; monoamine; organofluorine compound; piperidines; tertiary amino compound	dopaminergic antagonist; second generation antipsychotic; serotonergic antagonist	2016	2016	8.0	low	0	1
dexrazoxane	1	razoxane	antineoplastic agent; cardiovascular drug; chelator; immunosuppressive agent	2016	2016	8.0	low	0	1
fenoxypropazine	1	aromatic ether		2016	2016	8.0	low	0	1
voriconazole	1	conazole antifungal drug; difluorobenzene; pyrimidines; tertiary alcohol; triazole antifungal drug	P450 inhibitor	2016	2016	8.0	low	0	1
aceclofenac	1	amino acid; carboxylic ester; dichlorobenzene; monocarboxylic acid; secondary amino compound	EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug	2016	2016	8.0	low	0	1
nitrefazole	1	imidazoles		2016	2016	8.0	low	0	1
doripenem	1	carbapenems		2016	2016	8.0	low	0	1
atovaquone	1	hydroxy-1,2-naphthoquinone		2016	2016	8.0	low	0	1
rivastigmine	1	carbamate ester; tertiary amino compound	cholinergic drug; EC 3.1.1.8 (cholinesterase) inhibitor; neuroprotective agent	2016	2016	8.0	low	0	1
frovatriptan	1	carbazoles		2016	2016	8.0	low	0	1
eletriptan	1	indoles; N-alkylpyrrolidine; sulfone	non-steroidal anti-inflammatory drug; serotonergic agonist; vasoconstrictor agent	2016	2016	8.0	low	0	1
rosiglitazone	1	aminopyridine; thiazolidinediones	EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor; ferroptosis inhibitor; insulin-sensitizing drug	2016	2016	8.0	low	0	1
bexarotene	1	benzoic acids; naphthalenes; retinoid	antineoplastic agent	2016	2016	8.0	low	0	1
clarithromycin	1	macrolide antibiotic	antibacterial drug; environmental contaminant; protein synthesis inhibitor; xenobiotic	2016	2016	8.0	low	0	1
moexipril	1	peptide		2016	2016	8.0	low	0	1
mci 9038	1	peptide		2016	2016	8.0	low	0	1
fulvestrant	1	17beta-hydroxy steroid; 3-hydroxy steroid; organofluorine compound; sulfoxide	antineoplastic agent; estrogen antagonist; estrogen receptor antagonist	2016	2016	8.0	low	0	1
bosentan anhydrous	1	primary alcohol; pyrimidines; sulfonamide	antihypertensive agent; endothelin receptor antagonist	2016	2016	8.0	low	0	1
perindopril	1	alpha-amino acid ester; dicarboxylic acid monoester; ethyl ester; organic heterobicyclic compound	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor	2016	2016	8.0	low	0	1
tadalafil	1	benzodioxoles; pyrazinopyridoindole	EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor; vasodilator agent	2016	2016	8.0	low	0	1
paliperidone	1	1,2-benzoxazoles; heteroarylpiperidine; organofluorine compound; pyridopyrimidine; secondary alcohol		2016	2016	8.0	low	0	1
nitisinone	1	(trifluoromethyl)benzenes; C-nitro compound; cyclohexanones; mesotrione	EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor	2016	2016	8.0	low	0	1
clofarabine	1	adenosines; organofluorine compound	antimetabolite; antineoplastic agent	2016	2016	8.0	low	0	1
pramipexole	1	benzothiazoles; diamine	antidyskinesia agent; antiparkinson drug; dopamine agonist; radical scavenger	2016	2016	8.0	low	0	1
valdecoxib	1	isoxazoles; sulfonamide	antipyretic; antirheumatic drug; cyclooxygenase 2 inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug	2016	2016	8.0	low	0	1
almotriptan	1	indoles; sulfonamide; tertiary amine	non-steroidal anti-inflammatory drug; serotonergic agonist; vasoconstrictor agent	2016	2016	8.0	low	0	1
gefitinib	1	aromatic ether; monochlorobenzenes; monofluorobenzenes; morpholines; quinazolines; secondary amino compound; tertiary amino compound	antineoplastic agent; epidermal growth factor receptor antagonist	2016	2016	8.0	low	0	1
desloratadine	1	benzocycloheptapyridine	anti-allergic agent; cholinergic antagonist; drug metabolite; H1-receptor antagonist	2016	2016	8.0	low	0	1
desvenlafaxine	1	cyclohexanols; phenols; tertiary amino compound	antidepressant; drug metabolite; marine xenobiotic metabolite	2016	2016	8.0	low	0	1
methotrexate	1	dicarboxylic acid; monocarboxylic acid amide; pteridines	abortifacient; antimetabolite; antineoplastic agent; antirheumatic drug; dermatologic drug; DNA synthesis inhibitor; EC 1.5.1.3 (dihydrofolate reductase) inhibitor; immunosuppressive agent	2016	2016	8.0	low	0	1
tamsulosin	1	5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide	alpha-adrenergic antagonist; antineoplastic agent	2016	2016	8.0	low	0	1
rufinamide	1	aromatic amide; heteroarene		2016	2016	8.0	low	0	1
olmesartan medoxomil	1	biphenyls		2016	2016	8.0	low	0	1
dexpanthenol	1	amino alcohol; monocarboxylic acid amide	cholinergic drug; provitamin	2016	2016	8.0	low	0	1
fosamprenavir	1	sulfonamide	prodrug	2016	2016	8.0	low	0	1
febuxostat	1	1,3-thiazolemonocarboxylic acid; aromatic ether; nitrile	EC 1.17.3.2 (xanthine oxidase) inhibitor	2016	2016	8.0	low	0	1
escitalopram	1	1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile	antidepressant; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor	2016	2016	8.0	low	0	1
10-propargyl-10-deazaaminopterin	1	N-acyl-L-glutamic acid; pteridines; terminal acetylenic compound	antimetabolite; antineoplastic agent; EC 1.5.1.3 (dihydrofolate reductase) inhibitor	2016	2016	8.0	low	0	1
docetaxel anhydrous	1	secondary alpha-hydroxy ketone; tetracyclic diterpenoid	antimalarial; antineoplastic agent; photosensitizing agent	2016	2016	8.0	low	0	1
atazanavir	1	carbohydrazide	antiviral drug; HIV protease inhibitor	2016	2016	8.0	low	0	1
levofloxacin	1	9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid; fluoroquinolone antibiotic; quinolone antibiotic	antibacterial drug; DNA synthesis inhibitor; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; topoisomerase IV inhibitor	2016	2016	8.0	low	0	1
ezetimibe	1	azetidines; beta-lactam; organofluorine compound	anticholesteremic drug; antilipemic drug; antimetabolite	2016	2016	8.0	low	0	1
ertapenem	1	carbapenemcarboxylic acid; pyrrolidinecarboxamide	antibacterial drug	2016	2016	8.0	low	0	1
cox 189	1	amino acid; monocarboxylic acid; organochlorine compound; organofluorine compound; secondary amino compound	cyclooxygenase 2 inhibitor; non-steroidal anti-inflammatory drug	2016	2016	8.0	low	0	1
conivaptan	1	benzazepine	aquaretic; vasopressin receptor antagonist	2016	2016	8.0	low	0	1
moxifloxacin	1	aromatic ether; cyclopropanes; fluoroquinolone antibiotic; pyrrolidinopiperidine; quinolinemonocarboxylic acid; quinolone antibiotic; quinolone	antibacterial drug	2016	2016	8.0	low	0	1
pralnacasan	1			2016	2016	8.0	low	0	1
clevidipine	1	dihydropyridine		2016	2016	8.0	low	0	1
solifenacin	1	isoquinolines		2016	2016	8.0	low	0	1
dexmethylphenidate	1	methyl phenyl(piperidin-2-yl)acetate	adrenergic agent	2016	2016	8.0	medium	0	1
naproxen	1	methoxynaphthalene; monocarboxylic acid	antipyretic; cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor; drug allergen; environmental contaminant; gout suppressant; non-narcotic analgesic; non-steroidal anti-inflammatory drug; xenobiotic	2016	2016	8.0	low	0	1
cinacalcet	1	(trifluoromethyl)benzenes; naphthalenes; secondary amino compound	calcimimetic; P450 inhibitor	2016	2016	8.0	low	0	1
lubiprostone	1			2016	2016	8.0	low	0	1
telbivudine	1	pyrimidine 2'-deoxyribonucleoside	antiviral drug; EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor	2016	2016	8.0	low	0	1
paromomycin	1	amino cyclitol glycoside; aminoglycoside antibiotic	anthelminthic drug; antibacterial drug; antiparasitic agent; antiprotozoal drug	2016	2016	8.0	low	0	1
anidulafungin	1	antibiotic antifungal drug; azamacrocycle; echinocandin; heterodetic cyclic peptide; semisynthetic derivative		2016	2016	8.0	low	0	1
17 alpha-hydroxyprogesterone caproate	1	corticosteroid hormone		2016	2016	8.0	low	0	1
varenicline	1			2016	2016	8.0	low	0	1
fiduxosin	1			2016	2016	8.0	low	0	1
atropine	1			2016	2016	8.0	low	0	1
erlotinib	1	aromatic ether; quinazolines; secondary amino compound; terminal acetylenic compound	antineoplastic agent; epidermal growth factor receptor antagonist; protein kinase inhibitor	2016	2016	8.0	low	0	1
etravirine	1	aminopyrimidine; aromatic ether; dinitrile; organobromine compound	antiviral agent; HIV-1 reverse transcriptase inhibitor	2016	2016	8.0	low	0	1
dronedarone	1	1-benzofurans; aromatic ether; aromatic ketone; sulfonamide; tertiary amino compound	anti-arrhythmia drug; environmental contaminant; xenobiotic	2016	2016	8.0	low	0	1
ramelteon	1	indanes		2016	2016	8.0	low	0	1
lapatinib	1	furans; organochlorine compound; organofluorine compound; quinazolines	antineoplastic agent; tyrosine kinase inhibitor	2016	2016	8.0	low	0	1
darunavir	1	carbamate ester; furofuran; sulfonamide	antiviral drug; HIV protease inhibitor	2016	2016	8.0	low	0	1
deferasirox	1	benzoic acids; monocarboxylic acid; phenols; triazoles	iron chelator	2016	2016	8.0	low	0	1
tbc-11251	1	benzodioxoles		2016	2016	8.0	low	0	1
tolvaptan	1	benzazepine; benzenedicarboxamide	aquaretic; vasopressin receptor antagonist	2016	2016	8.0	low	0	1
sorafenib	1	(trifluoromethyl)benzenes; aromatic ether; monochlorobenzenes; phenylureas; pyridinecarboxamide	angiogenesis inhibitor; anticoronaviral agent; antineoplastic agent; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor; ferroptosis inducer; tyrosine kinase inhibitor	2016	2016	8.0	low	0	1
lenalidomide	1	aromatic amine; dicarboximide; isoindoles; piperidones	angiogenesis inhibitor; antineoplastic agent; immunomodulator	2016	2016	8.0	low	0	1
regadenoson	1	purine nucleoside		2016	2016	8.0	low	0	1
lacosamide	1	N-acyl-amino acid		2016	2016	8.0	low	0	1
vincaleukoblastine	1	acetate ester; indole alkaloid fundamental parent; methyl ester; organic heteropentacyclic compound; organic heterotetracyclic compound; tertiary alcohol; tertiary amino compound; vinca alkaloid	antineoplastic agent; immunosuppressive agent; microtubule-destabilising agent; plant metabolite	2016	2016	8.0	low	0	1
benzarone	1	1-benzofurans		2016	2016	8.0	low	0	1
estramustine	1	17beta-hydroxy steroid; carbamate ester; organochlorine compound	alkylating agent; antineoplastic agent; radiation protective agent	2016	2016	8.0	low	0	1
bortezomib	1	amino acid amide; L-phenylalanine derivative; pyrazines	antineoplastic agent; antiprotozoal drug; protease inhibitor; proteasome inhibitor	2016	2016	8.0	low	0	1
ritonavir	1	1,3-thiazoles; carbamate ester; carboxamide; L-valine derivative; ureas	antiviral drug; environmental contaminant; HIV protease inhibitor; xenobiotic	2016	2016	8.0	low	0	1
oxytocin	1	heterodetic cyclic peptide; peptide hormone	oxytocic; vasodilator agent	2016	2016	8.0	low	0	1
pentostatin	1	coformycins	antimetabolite; antineoplastic agent; Aspergillus metabolite; bacterial metabolite; EC 3.5.4.4 (adenosine deaminase) inhibitor	2016	2016	8.0	low	0	1
quinidine	1	cinchona alkaloid	alpha-adrenergic antagonist; anti-arrhythmia drug; antimalarial; drug allergen; EC 1.14.13.181 (13-deoxydaunorubicin hydroxylase) inhibitor; EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor; muscarinic antagonist; P450 inhibitor; potassium channel blocker; sodium channel blocker	2016	2016	8.0	low	0	1
meropenem	1	alpha,beta-unsaturated monocarboxylic acid; carbapenemcarboxylic acid; organic sulfide; pyrrolidinecarboxamide	antibacterial agent; antibacterial drug; drug allergen	2016	2016	8.0	low	0	1
griseofulvin	1	1-benzofurans; antibiotic antifungal drug; benzofuran antifungal drug; organochlorine compound; oxaspiro compound	antibacterial agent; Penicillium metabolite	2016	2016	8.0	low	0	1
cefoxitin	1	beta-lactam antibiotic allergen; cephalosporin; cephamycin; semisynthetic derivative	antibacterial drug	2016	2016	8.0	low	0	1
saquinavir	1	L-asparagine derivative; quinolines	antiviral drug; HIV protease inhibitor	2016	2016	8.0	low	0	1
pancuronium	1	acetate ester; steroid ester	cholinergic antagonist; muscle relaxant; nicotinic antagonist	2016	2016	8.0	low	0	1
abacavir	1	2,6-diaminopurines	antiviral drug; drug allergen; HIV-1 reverse transcriptase inhibitor	2016	2016	8.0	low	0	1
miglitol	1	piperidines		2016	2016	8.0	low	0	1
metyrosine	1	L-tyrosine derivative; non-proteinogenic L-alpha-amino acid	antihypertensive agent; EC 1.14.16.2 (tyrosine 3-monooxygenase) inhibitor	2016	2016	8.0	low	0	1
linezolid	1	acetamides; morpholines; organofluorine compound; oxazolidinone	antibacterial drug; protein synthesis inhibitor	2016	2016	8.0	low	0	1
clindamycin phosphate	1			2016	2016	8.0	low	0	1
eplerenone	1	3-oxo-Delta(4) steroid; epoxy steroid; gamma-lactone; methyl ester; organic heteropentacyclic compound; oxaspiro compound; steroid acid ester	aldosterone antagonist; antihypertensive agent	2016	2016	8.0	low	0	1
tolterodine	1	tertiary amine	antispasmodic drug; muscarinic antagonist; muscle relaxant	2016	2016	8.0	low	0	1
darifenacin	1	1-benzofurans; monocarboxylic acid amide; pyrrolidines	antispasmodic drug; muscarinic antagonist	2016	2016	8.0	low	0	1
tretinoin	1	retinoic acid; vitamin A	anti-inflammatory agent; antineoplastic agent; antioxidant; AP-1 antagonist; human metabolite; keratolytic drug; retinoic acid receptor agonist; retinoid X receptor agonist; signalling molecule	2016	2016	8.0	low	0	1
retinol	1	retinol; vitamin A	human metabolite; mouse metabolite; plant metabolite	2016	2016	8.0	low	0	1
tacrolimus	1	macrolide lactam	bacterial metabolite; immunosuppressive agent	2016	2016	8.0	low	0	1
rosuvastatin	1	dihydroxy monocarboxylic acid; monofluorobenzenes; pyrimidines; statin (synthetic); sulfonamide	anti-inflammatory agent; antilipemic drug; cardioprotective agent; CETP inhibitor; environmental contaminant; xenobiotic	2016	2016	8.0	low	0	1
mycophenolic acid	1	2-benzofurans; gamma-lactone; monocarboxylic acid; phenols	anticoronaviral agent; antimicrobial agent; antineoplastic agent; EC 1.1.1.205 (IMP dehydrogenase) inhibitor; environmental contaminant; immunosuppressive agent; mycotoxin; Penicillium metabolite; xenobiotic	2016	2016	8.0	low	0	1
clindamycin	1			2016	2016	8.0	low	0	1
fosfomycin	1	epoxide; phosphonic acids	antimicrobial agent; EC 2.5.1.7 (UDP-N-acetylglucosamine 1-carboxyvinyltransferase) inhibitor	2016	2016	8.0	low	0	1
zithromax	1	macrolide antibiotic	antibacterial drug; environmental contaminant; xenobiotic	2016	2016	8.0	low	0	1
octreotide	1			2016	2016	8.0	medium	0	1
eptifibatide	1	homodetic cyclic peptide; macrocycle; organic disulfide	anticoagulant; platelet aggregation inhibitor	2016	2016	8.0	low	0	1
decitabine	1	2'-deoxyribonucleoside		2016	2016	8.0	low	0	1
teniposide	1	aromatic ether; beta-D-glucoside; cyclic acetal; furonaphthodioxole; gamma-lactone; monosaccharide derivative; phenols; thiophenes	antineoplastic agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor	2016	2016	8.0	low	0	1
dactinomycin	1	actinomycin	mutagen	2016	2016	8.0	low	0	1
melphalan	1	L-phenylalanine derivative; nitrogen mustard; non-proteinogenic L-alpha-amino acid; organochlorine compound	alkylating agent; antineoplastic agent; carcinogenic agent; drug allergen; immunosuppressive agent	2016	2016	8.0	low	0	1
tenofovir	1	nucleoside analogue; phosphonic acids	antiviral drug; drug metabolite; HIV-1 reverse transcriptase inhibitor	2016	2016	8.0	low	0	1
posaconazole	1	aromatic ether; conazole antifungal drug; N-arylpiperazine; organofluorine compound; oxolanes; triazole antifungal drug; triazoles	trypanocidal drug	2016	2016	8.0	low	0	1
micafungin	1	antibiotic antifungal drug; echinocandin	antiinfective agent	2016	2016	8.0	low	0	1
riboflavin	1	flavin; vitamin B2	anti-inflammatory agent; antioxidant; cofactor; Escherichia coli metabolite; food colouring; fundamental metabolite; human urinary metabolite; mouse metabolite; photosensitizing agent; plant metabolite	2016	2016	8.0	low	0	1
sodium bicarbonate	1	one-carbon compound; organic sodium salt	antacid; food anticaking agent	2016	2016	8.0	low	0	1
arsenic trioxide	1	arsenic oxide	antineoplastic agent; insecticide	2016	2016	8.0	medium	0	1
sr 90107	1			2016	2016	8.0	medium	0	1
meglumine iodipamide	1	organoammonium salt	radioopaque medium	2016	2016	8.0	low	0	1
thyrotropin-releasing hormone	1	peptide hormone; tripeptide	human metabolite	2016	2016	8.0	low	0	1
arginine vasopressin	1	vasopressin	cardiovascular drug; hematologic agent; mitogen	2016	2016	8.0	low	0	1
s 1033	1	(trifluoromethyl)benzenes; imidazoles; pyridines; pyrimidines; secondary amino compound; secondary carboxamide	anticoronaviral agent; antineoplastic agent; tyrosine kinase inhibitor	2016	2016	8.0	low	0	1
propylthiouracil	1	pyrimidinethione	antidote to paracetamol poisoning; antimetabolite; antioxidant; antithyroid drug; carcinogenic agent; EC 1.14.13.39 (nitric oxide synthase) inhibitor; hormone antagonist	2016	2016	8.0	low	0	1
etomidate	1	ethyl ester; imidazoles	intravenous anaesthetic; sedative	2016	2016	8.0	low	0	1
mercaptopurine	1	aryl thiol; purines; thiocarbonyl compound	anticoronaviral agent; antimetabolite; antineoplastic agent	2016	2016	8.0	low	0	1
pyrantel	1	1,4,5,6-tetrahydropyrimidines; carboxamidine; thiophenes	antinematodal drug	2016	2016	8.0	low	0	1
thiothixene	1	N-methylpiperazine	anticoronaviral agent	2016	2016	8.0	low	0	1
eszopiclone	1	zopiclone	central nervous system depressant; sedative	2016	2016	8.0	low	0	1
benztropine	1	diarylmethane		2016	2016	8.0	low	0	1
methimazole	1	1,3-dihydroimidazole-2-thiones	antithyroid drug	2016	2016	8.0	low	0	1
sulindac	1	monocarboxylic acid; organofluorine compound; sulfoxide	analgesic; antineoplastic agent; antipyretic; apoptosis inducer; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug; prodrug; tocolytic agent	2016	2016	8.0	low	0	1
terbinafine	1	acetylenic compound; allylamine antifungal drug; enyne; naphthalenes; tertiary amine	EC 1.14.13.132 (squalene monooxygenase) inhibitor; P450 inhibitor; sterol biosynthesis inhibitor	2016	2016	8.0	low	0	1
thioguanine anhydrous	1	2-aminopurines	anticoronaviral agent; antimetabolite; antineoplastic agent	2016	2016	8.0	low	0	1
succimer	1	dicarboxylic acid; dithiol; sulfur-containing carboxylic acid	chelator	2016	2016	8.0	low	0	1
digoxin	1	cardenolide glycoside; steroid saponin	anti-arrhythmia drug; cardiotonic drug; EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor; epitope	2016	2016	8.0	low	0	1
streptozocin	1			2016	2016	8.0	low	0	1
tamoxifen	1	stilbenoid; tertiary amino compound	angiogenesis inhibitor; antineoplastic agent; bone density conservation agent; EC 1.2.3.1 (aldehyde oxidase) inhibitor; EC 2.7.11.13 (protein kinase C) inhibitor; estrogen antagonist; estrogen receptor antagonist; estrogen receptor modulator	2016	2016	8.0	low	0	1
ethionamide	1	pyridines; thiocarboxamide	antilipemic drug; antitubercular agent; fatty acid synthesis inhibitor; leprostatic drug; prodrug	2016	2016	8.0	low	0	1
cancidas	1			2016	2016	8.0	low	0	1
lincomycin	1	carbohydrate-containing antibiotic; L-proline derivative; monocarboxylic acid amide; pyrrolidinecarboxamide; S-glycosyl compound	antimicrobial agent; bacterial metabolite	2016	2016	8.0	low	0	1
ranitidine	1	C-nitro compound; furans; organic sulfide; tertiary amino compound	anti-ulcer drug; drug allergen; environmental contaminant; H2-receptor antagonist; xenobiotic	2016	2016	8.0	low	0	1
aplaviroc	1			2016	2016	8.0	low	0	1
hmr 3647	1			2016	2016	8.0	low	0	1
maraviroc	1	tropane alkaloid		2016	2016	8.0	low	0	1
toremifene	1	aromatic ether; organochlorine compound; tertiary amine	antineoplastic agent; bone density conservation agent; estrogen antagonist; estrogen receptor modulator	2016	2016	8.0	low	0	1
nelarabine	1	beta-D-arabinoside; monosaccharide derivative; purine nucleoside	antineoplastic agent; DNA synthesis inhibitor; prodrug	2016	2016	8.0	low	0	1
dermatan sulfate	1	amino disaccharide; glycosylgalactose derivative; iduronic acids; oligosaccharide sulfate		2016	2016	8.0	low	0	1
dolasetron	1	indolyl carboxylic acid		2016	2016	8.0	low	0	1
orlistat	1	beta-lactone; carboxylic ester; formamides; L-leucine derivative	anti-obesity agent; bacterial metabolite; EC 2.3.1.85 (fatty acid synthase) inhibitor; EC 3.1.1.3 (triacylglycerol lipase) inhibitor	2016	2016	8.0	low	0	1
quinine	1	cinchona alkaloid	antimalarial; muscle relaxant; non-narcotic analgesic	2016	2016	8.0	low	0	1
fospropofol	1	alkylbenzene		2016	2016	8.0	low	0	1
rasagiline	1	indanes; secondary amine; terminal acetylenic compound	EC 1.4.3.4 (monoamine oxidase) inhibitor; neuroprotective agent	2016	2016	8.0	low	0	1
dasatinib	1	1,3-thiazoles; aminopyrimidine; monocarboxylic acid amide; N-(2-hydroxyethyl)piperazine; N-arylpiperazine; organochlorine compound; secondary amino compound; tertiary amino compound	anticoronaviral agent; antineoplastic agent; tyrosine kinase inhibitor	2016	2016	8.0	low	0	1
sitagliptin	1	triazolopyrazine; trifluorobenzene	EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor; environmental contaminant; hypoglycemic agent; serine proteinase inhibitor; xenobiotic	2016	2016	8.0	low	0	1
tolcapone	1	2-nitrophenols; benzophenones; catechols	antiparkinson drug; EC 2.1.1.6 (catechol O-methyltransferase) inhibitor	2016	2016	8.0	low	0	1
calcitriol	1	D3 vitamins; hydroxycalciol; triol	antineoplastic agent; antipsoriatic; bone density conservation agent; calcium channel agonist; calcium channel modulator; hormone; human metabolite; immunomodulator; metabolite; mouse metabolite; nutraceutical	2016	2016	8.0	low	0	1
vitamin d 2	1	hydroxy seco-steroid; seco-ergostane; vitamin D	bone density conservation agent; nutraceutical; plant metabolite; rodenticide	2016	2016	8.0	low	0	1
amphotericin b	1	antibiotic antifungal drug; macrolide antibiotic; polyene antibiotic	antiamoebic agent; antiprotozoal drug; bacterial metabolite	2016	2016	8.0	low	0	1
pulmicort	1	11beta-hydroxy steroid; 20-oxo steroid; 21-hydroxy steroid; 3-oxo-Delta(1),Delta(4)-steroid; cyclic acetal; glucocorticoid; primary alpha-hydroxy ketone	anti-inflammatory drug; bronchodilator agent; drug allergen	2016	2016	8.0	low	0	1
oxymetholone	1			2016	2016	8.0	low	0	1
eprosartan	1	dicarboxylic acid; imidazoles; thiophenes	angiotensin receptor antagonist; antihypertensive agent; environmental contaminant; xenobiotic	2016	2016	8.0	low	0	1
montelukast	1	aliphatic sulfide; monocarboxylic acid; quinolines	anti-arrhythmia drug; anti-asthmatic drug; leukotriene antagonist	2016	2016	8.0	low	0	1
mivacurium	1	isoquinolines		2016	2016	8.0	low	0	1
hemabate	1			2016	2016	8.0	low	0	1
mycophenolate mofetil	1	carboxylic ester; ether; gamma-lactone; phenols; tertiary amino compound	anticoronaviral agent; EC 1.1.1.205 (IMP dehydrogenase) inhibitor; immunosuppressive agent; prodrug	2016	2016	8.0	low	0	1
entacapone	1	2-nitrophenols; catechols; monocarboxylic acid amide; nitrile	antidyskinesia agent; antiparkinson drug; central nervous system drug; EC 2.1.1.6 (catechol O-methyltransferase) inhibitor	2016	2016	8.0	low	0	1
paricalcitol	1	hydroxy seco-steroid; seco-cholestane	antiparathyroid drug	2016	2016	8.0	low	0	1
7432 s	1	cephalosporin; dicarboxylic acid	antibacterial drug	2016	2016	8.0	low	0	1
isotretinoin	1	retinoic acid	antineoplastic agent; keratolytic drug; teratogenic agent	2016	2016	8.0	low	0	1
epoprostenol	1	prostaglandins I	mouse metabolite	2016	2016	8.0	low	0	1
indocyanine green	1	1,1-diunsubstituted alkanesulfonate; benzoindole; cyanine dye		2016	2016	8.0	medium	0	1
triprolidine	1	N-alkylpyrrolidine; olefinic compound; pyridines	H1-receptor antagonist	2016	2016	8.0	low	0	1
pitavastatin	1	cyclopropanes; dihydroxy monocarboxylic acid; monofluorobenzenes; quinolines; statin (synthetic)	antioxidant	2016	2016	8.0	low	0	1
ethamolin	1	long-chain fatty acid		2016	2016	8.0	low	0	1
alatrofloxacin mesylate	1			2016	2016	8.0	medium	0	1
codeine	1	morphinane alkaloid; organic heteropentacyclic compound	antitussive; drug allergen; environmental contaminant; opioid analgesic; opioid receptor agonist; prodrug; xenobiotic	2016	2016	8.0	low	0	1
cyclosporine	1	homodetic cyclic peptide	anti-asthmatic drug; anticoronaviral agent; antifungal agent; antirheumatic drug; carcinogenic agent; dermatologic drug; EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor; geroprotector; immunosuppressive agent; metabolite	2016	2016	8.0	low	0	1
acitretin	1	acitretin; alpha,beta-unsaturated monocarboxylic acid; retinoid	keratolytic drug	2016	2016	8.0	low	0	1
estropipate	1	piperazinium salt; steroid sulfate		2016	2016	8.0	low	0	1
hydromorphone	1	morphinane alkaloid; organic heteropentacyclic compound	mu-opioid receptor agonist; opioid analgesic	2016	2016	8.0	low	0	1
levetiracetam	1	pyrrolidin-2-ones	anticonvulsant; environmental contaminant; xenobiotic	2016	2016	8.0	low	0	1
ly 163892	1	carbacephem; zwitterion	antibacterial drug; antimicrobial agent	2016	2016	8.0	low	0	1
nabilone	1			2016	2016	8.0	low	0	1
naloxone	1	morphinane alkaloid; organic heteropentacyclic compound; tertiary alcohol	antidote to opioid poisoning; central nervous system depressant; mu-opioid receptor antagonist	2016	2016	8.0	low	0	1
oxycodone	1	organic heteropentacyclic compound; semisynthetic derivative	antitussive; mu-opioid receptor agonist; opioid analgesic	2016	2016	8.0	low	0	1
oxymorphone	1	morphinane alkaloid		2016	2016	8.0	low	0	1
vitamin k 1	1	phylloquinones; vitamin K	cofactor; human metabolite; plant metabolite	2016	2016	8.0	low	0	1
sirolimus	1	antibiotic antifungal drug; cyclic acetal; cyclic ketone; ether; macrolide lactam; organic heterotricyclic compound; secondary alcohol	antibacterial drug; anticoronaviral agent; antineoplastic agent; bacterial metabolite; geroprotector; immunosuppressive agent; mTOR inhibitor	2016	2016	8.0	low	0	1
topiramate	1	cyclic ketal; ketohexose derivative; sulfamate ester	anticonvulsant; sodium channel blocker	2016	2016	8.0	low	0	1
trospium chloride	1			2016	2016	8.0	low	0	1
morphine	1	morphinane alkaloid; organic heteropentacyclic compound; tertiary amino compound	anaesthetic; drug allergen; environmental contaminant; geroprotector; mu-opioid receptor agonist; opioid analgesic; plant metabolite; vasodilator agent; xenobiotic	2016	2016	8.0	low	0	1
benzphetamine	1	amphetamines; tertiary amine	adrenergic uptake inhibitor; appetite depressant; dopamine uptake inhibitor; sympathomimetic agent	2016	2016	8.0	low	0	1
deamino arginine vasopressin	1	heterodetic cyclic peptide	diagnostic agent; renal agent; vasopressin receptor agonist	2016	2016	8.0	low	0	1
dexmedetomidine	1	medetomidine	alpha-adrenergic agonist; analgesic; non-narcotic analgesic; sedative	2016	2016	8.0	low	0	1
goserelin	1	organic molecular entity		2016	2016	8.0	low	0	1
nalbuphine	1	organic heteropentacyclic compound	mu-opioid receptor antagonist; opioid analgesic	2016	2016	8.0	low	0	1
nateglinide	1	phenylalanine derivative		2016	2016	8.0	low	0	1
vinorelbine	1	acetate ester; methyl ester; organic heteropentacyclic compound; organic heterotetracyclic compound; ring assembly; vinca alkaloid	antineoplastic agent; photosensitizing agent	2016	2016	8.0	low	0	1
silodosin	1	indolecarboxamide		2016	2016	8.0	low	0	1
fluvoxamine	1	(trifluoromethyl)benzenes; 5-methoxyvalerophenone O-(2-aminoethyl)oxime	antidepressant; anxiolytic drug; serotonin uptake inhibitor	2016	2016	8.0	low	0	1
su 11248	1	monocarboxylic acid amide; pyrroles	angiogenesis inhibitor; antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; immunomodulator; neuroprotective agent; vascular endothelial growth factor receptor antagonist	2016	2016	8.0	low	0	1
(6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid	1	dihydroxy monocarboxylic acid; indoles; organofluorine compound		2016	2016	8.0	low	0	1
levorphanol	1	morphinane alkaloid		2016	2016	8.0	low	0	1
naltrexone	1	cyclopropanes; morphinane-like compound; organic heteropentacyclic compound	antidote to opioid poisoning; central nervous system depressant; environmental contaminant; mu-opioid receptor antagonist; xenobiotic	2016	2016	8.0	low	0	1
dextromethorphan	1	6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene	antitussive; environmental contaminant; neurotoxin; NMDA receptor antagonist; oneirogen; prodrug; xenobiotic	2016	2016	8.0	low	0	1
butorphanol	1	morphinane alkaloid	antitussive; kappa-opioid receptor agonist; mu-opioid receptor agonist; opioid analgesic	2016	2016	8.0	low	0	1
cefixime	1	cephalosporin	antibacterial drug; drug allergen	2016	2016	8.0	low	0	1
lisinopril	1	dipeptide	EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor	2016	2016	8.0	low	0	1
benazepril	1	benzazepine; dicarboxylic acid monoester; ethyl ester; lactam	EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; prodrug	2016	2016	8.0	low	0	1
ramipril	1	azabicycloalkane; cyclopentapyrrole; dicarboxylic acid monoester; dipeptide; ethyl ester	bradykinin receptor B2 agonist; cardioprotective agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; matrix metalloproteinase inhibitor; prodrug	2016	2016	8.0	low	0	1
verteporfin	1			2016	2016	8.0	low	0	1
indinavir sulfate	1	dicarboxylic acid diamide; N-(2-hydroxyethyl)piperazine; piperazinecarboxamide	HIV protease inhibitor	2016	2016	8.0	low	0	1
zimeldine	1	styrenes		2016	2016	8.0	low	0	1
enalapril	1	dicarboxylic acid monoester; dipeptide	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; geroprotector; prodrug	2016	2016	8.0	low	0	1
trientine hydrochloride	1			2016	2016	8.0	medium	0	1
n-methylscopolamine bromide	1			2016	2016	8.0	low	0	1
bleomycin	1	bleomycin	antineoplastic agent; metabolite	2016	2016	8.0	low	0	1
enalaprilat anhydrous	1	dicarboxylic acid; dipeptide	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor	2016	2016	8.0	low	0	1
ximelagatran	1	amidoxime; azetidines; carboxamide; ethyl ester; hydroxylamines; secondary amino compound; secondary carboxamide; tertiary carboxamide	anticoagulant; EC 3.4.21.5 (thrombin) inhibitor; prodrug; serine protease inhibitor	2016	2016	8.0	low	0	1
cefuroxime	1	3-(carbamoyloxymethyl)cephalosporin; furans; oxime O-ether	drug allergen	2016	2016	8.0	low	0	1
ceftriaxone	1	1,2,4-triazines; 1,3-thiazoles; cephalosporin; oxime O-ether	antibacterial drug; drug allergen; EC 3.5.2.6 (beta-lactamase) inhibitor	2016	2016	8.0	low	0	1
cefepime	1	cephalosporin; oxime O-ether	antibacterial drug	2016	2016	8.0	low	0	1
pafuramidine	1			2016	2016	8.0	low	0	1
ceftazidime	1	cephalosporin; oxime O-ether	antibacterial drug; drug allergen; EC 2.4.1.129 (peptidoglycan glycosyltransferase) inhibitor	2016	2016	8.0	low	0	1
trandolapril	1	dicarboxylic acid monoester; dipeptide; ethyl ester; organic heterobicyclic compound; secondary amino compound; tertiary carboxamide	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; prodrug	2016	2016	8.0	low	0	1
pregabalin	1	gamma-amino acid	anticonvulsant; calcium channel blocker	2016	2016	8.0	low	0	1
alvimopan anhydrous	1	peptide		2016	2016	8.0	low	0	1
aliskiren	1	monocarboxylic acid amide; monomethoxybenzene	antihypertensive agent	2016	2016	8.0	low	0	1
famotidine	1	1,3-thiazoles; guanidines; sulfonamide	anti-ulcer drug; H2-receptor antagonist; P450 inhibitor	2016	2016	8.0	low	0	1
cefotaxime	1	1,3-thiazoles; cephalosporin; oxime O-ether	antibacterial drug; drug allergen	2016	2016	8.0	low	0	1
aztreonam	1	beta-lactam antibiotic allergen; monobactam	antibacterial drug; drug allergen; EC 2.4.1.129 (peptidoglycan glycosyltransferase) inhibitor	2016	2016	8.0	low	0	1
cefpodoxime	1	carboxylic acid; cephalosporin	antibacterial drug	2016	2016	8.0	low	0	1
palonosetron	1	azabicycloalkane; delta-lactam; organic heterotricyclic compound	antiemetic; serotonergic antagonist	2016	2016	8.0	low	0	1
rifaximin	1	acetate ester; cyclic ketal; lactam; macrocycle; organic heterohexacyclic compound; rifamycins; semisynthetic derivative	antimicrobial agent; gastrointestinal drug; orphan drug	2016	2016	8.0	low	0	1
everolimus	1	cyclic acetal; cyclic ketone; ether; macrolide lactam; primary alcohol; secondary alcohol	anticoronaviral agent; antineoplastic agent; geroprotector; immunosuppressive agent; mTOR inhibitor	2016	2016	8.0	low	0	1
ixabepilone	1	1,3-thiazoles; beta-hydroxy ketone; epoxide; lactam; macrocycle	antineoplastic agent; microtubule-destabilising agent	2016	2016	8.0	low	0	1
ceftizoxime	1	cephalosporin	antibacterial drug	2016	2016	8.0	low	0	1
1-methyl-d-lysergic acid butanolamide	1	ergot alkaloid; monocarboxylic acid amide	serotonergic antagonist; sympatholytic agent; vasoconstrictor agent	2016	2016	8.0	low	0	1
nitrofurantoin	1	imidazolidine-2,4-dione; nitrofuran antibiotic; organonitrogen heterocyclic antibiotic; organooxygen heterocyclic antibiotic	antibacterial drug; antiinfective agent; hepatotoxic agent	2016	2016	8.0	low	0	1
dantrolene	1			2016	2016	8.0	low	0	1
cefdinir	1	cephalosporin; ketoxime	antibacterial drug	2016	2016	8.0	low	0	1
etonogestrel	1	17beta-hydroxy steroid; 3-oxo-Delta(4) steroid; terminal acetylenic compound	contraceptive drug; female contraceptive drug; progestin	2016	2016	8.0	low	0	1
temsirolimus	1	macrolide lactam		2016	2016	8.0	low	0	1
dutasteride	1	(trifluoromethyl)benzenes; aza-steroid; delta-lactam	antihyperplasia drug; EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor	2016	2016	8.0	low	0	1
lu 208075	1	diarylmethane		2016	2016	8.0	low	0	1
bibx 1382bs	1	substituted aniline		2016	2016	8.0	low	0	1
fesoterodine	1	diarylmethane		2016	2016	8.0	low	0	1
gemifloxacin	1	1,8-naphthyridine derivative; fluoroquinolone antibiotic; monocarboxylic acid; quinolone antibiotic	antibacterial drug; antimicrobial agent; topoisomerase IV inhibitor	2016	2016	8.0	low	0	1
dexlansoprazole	1	benzimidazoles; sulfoxide		2016	2016	8.0	low	0	1
fosinopril	1			2016	2016	8.0	medium	0	1
armodafinil	1	2-[(diphenylmethyl)sulfinyl]acetamide	central nervous system stimulant; eugeroic	2016	2016	8.0	medium	0	1
sincalide	1	oligopeptide		2016	2016	8.0	low	0	1
tapentadol	1	alkylbenzene		2016	2016	8.0	low	0	1
pentagastrin	1	organic molecular entity		2016	2016	8.0	low	0	1
cefditoren	1	carboxylic acid; cephalosporin	antibacterial drug	2016	2016	8.0	low	0	1
pazopanib	1	aminopyrimidine; indazoles; sulfonamide	angiogenesis modulating agent; antineoplastic agent; tyrosine kinase inhibitor; vascular endothelial growth factor receptor antagonist	2016	2016	8.0	low	0	1
prasugrel hydrochloride	1			2016	2016	8.0	low	0	1
baci-im	1	homodetic cyclic peptide; polypeptide; zwitterion	antibacterial agent; antimicrobial agent	2016	2016	8.0	low	0	1
bms 477118	1	adamantanes; azabicycloalkane; monocarboxylic acid amide; nitrile; tertiary alcohol	EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor; hypoglycemic agent	2016	2016	8.0	low	0	1
nystatin a1	1	nystatins		2016	2016	8.0	low	0	1
milnacipran	1	acetamides		2016	2016	8.0	low	0	1
scopolamine hydrobromide	1			2016	2016	8.0	low	0	1
bivalirudin	1	polypeptide	anticoagulant; EC 3.4.21.5 (thrombin) inhibitor	2016	2016	8.0	low	0	1
enfuvirtide	1			2016	2016	8.0	low	0	1
ganirelix	1	polypeptide		2016	2016	8.0	low	0	1
teriparatide	1	polypeptide		2016	2016	8.0	medium	0	1
salmon calcitonin	1	heterodetic cyclic peptide; peptide hormone; polypeptide	bone density conservation agent; metabolite	2016	2016	8.0	medium	0	1
ly-146032	1	heterodetic cyclic peptide; lipopeptide antibiotic; lipopeptide; macrocycle; macrolide	antibacterial drug; bacterial metabolite; calcium-dependent antibiotics	2016	2016	8.0	low	0	1
acetyl-2-naphthylalanyl-3-chlorophenylalanyl-1-oxohexadecyl-seryl-4-aminophenylalanyl(hydroorotyl)-4-aminophenylalanyl(carbamoyl)-leucyl-ilys-prolyl-alaninamide	1	polypeptide		2016	2016	8.0	low	0	1
exenatide	1			2016	2016	8.0	low	0	1
mesna	1	organosulfonic acid		2016	2016	8.0	low	0	1
sodium lactate	1	lactate salt; organic sodium salt	food acidity regulator; food preservative	2016	2016	8.0	low	0	1
sodium iothalamate	1			2016	2016	8.0	low	0	1
cetrorelix	1	oligopeptide	antineoplastic agent; GnRH antagonist	2016	2016	8.0	low	0	1
ascorbic acid	1	ascorbic acid; vitamin C	coenzyme; cofactor; flour treatment agent; food antioxidant; food colour retention agent; geroprotector; plant metabolite; skin lightening agent	2016	2016	8.0	low	0	1
raltegravir	1	1,2,4-oxadiazole; dicarboxylic acid amide; hydroxypyrimidine; monofluorobenzenes; pyrimidone; secondary carboxamide	antiviral drug; HIV-1 integrase inhibitor	2016	2016	8.0	low	0	1
tetracycline	1			2016	2016	8.0	low	0	1
oxytetracycline, anhydrous	1			2016	2016	8.0	low	0	1
minocycline	1			2016	2016	8.0	low	0	1
piroxicam	1	benzothiazine; monocarboxylic acid amide; pyridines	analgesic; antirheumatic drug; cyclooxygenase 1 inhibitor; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-steroidal anti-inflammatory drug	2016	2016	8.0	low	0	1
mobic	1	1,3-thiazoles; benzothiazine; monocarboxylic acid amide	analgesic; antirheumatic drug; cyclooxygenase 2 inhibitor; non-steroidal anti-inflammatory drug	2016	2016	8.0	low	0	1
warfarin	1	benzenes; hydroxycoumarin; methyl ketone		2016	2016	8.0	low	0	1
demeclocycline	1			2016	2016	8.0	low	0	1
tipranavir	1	sulfonamide	antiviral drug; HIV protease inhibitor	2016	2016	8.0	low	0	1
tigecycline	1			2016	2016	8.0	low	0	1
fertinex	1			2016	2016	8.0	medium	0	1
entecavir	1	2-aminopurines; oxopurine; primary alcohol; secondary alcohol	antiviral drug; EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor	2016	2016	8.0	low	0	1
acyclovir	1	2-aminopurines; oxopurine	antimetabolite; antiviral drug	2016	2016	8.0	low	0	1
folic acid	1	folic acids; N-acyl-amino acid	human metabolite; mouse metabolite; nutrient	2016	2016	8.0	low	0	1
rifampin	1	cyclic ketal; hydrazone; N-iminopiperazine; N-methylpiperazine; rifamycins; semisynthetic derivative; zwitterion	angiogenesis inhibitor; antiamoebic agent; antineoplastic agent; antitubercular agent; DNA synthesis inhibitor; EC 2.7.7.6 (RNA polymerase) inhibitor; Escherichia coli metabolite; geroprotector; leprostatic drug; neuroprotective agent; pregnane X receptor agonist; protein synthesis inhibitor	2016	2016	8.0	low	0	1
clozapine	1	benzodiazepine; N-arylpiperazine; N-methylpiperazine; organochlorine compound	adrenergic antagonist; dopaminergic antagonist; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; environmental contaminant; GABA antagonist; histamine antagonist; muscarinic antagonist; second generation antipsychotic; serotonergic antagonist; xenobiotic	2016	2016	8.0	low	0	1
dacarbazine	1	dacarbazine		2016	2016	8.0	low	0	1
didanosine	1	purine 2',3'-dideoxyribonucleoside	antimetabolite; antiviral drug; EC 2.4.2.1 (purine-nucleoside phosphorylase) inhibitor; geroprotector; HIV-1 reverse transcriptase inhibitor	2016	2016	8.0	low	0	1
ganciclovir	1	2-aminopurines; oxopurine	antiinfective agent; antiviral drug	2016	2016	8.0	low	0	1
valacyclovir	1	L-valyl ester	antiviral drug	2016	2016	8.0	low	0	1
sildenafil	1	piperazines; pyrazolopyrimidine; sulfonamide	EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor; vasodilator agent	2016	2016	8.0	low	0	1
olanzapine	1	benzodiazepine; N-arylpiperazine; N-methylpiperazine	antiemetic; dopaminergic antagonist; histamine antagonist; muscarinic antagonist; second generation antipsychotic; serotonergic antagonist; serotonin uptake inhibitor	2016	2016	8.0	low	0	1
vardenafil	1	imidazotriazine; N-alkylpiperazine; N-sulfonylpiperazine	EC 3.1.4.* (phosphoric diester hydrolase) inhibitor; vasodilator agent	2016	2016	8.0	low	0	1
allopurinol	1	nucleobase analogue; organic heterobicyclic compound	antimetabolite; EC 1.17.3.2 (xanthine oxidase) inhibitor; gout suppressant; radical scavenger	2016	2016	8.0	low	0	1
citrovorum factor	1	tetrahydrofolic acid		2016	2016	8.0	medium	0	1
leucovorin	1	formyltetrahydrofolic acid	Escherichia coli metabolite; mouse metabolite	2016	2016	8.0	low	0	1
rifapentine	1	N-alkylpiperazine; N-iminopiperazine; rifamycins	antitubercular agent; leprostatic drug	2016	2016	8.0	low	0	1
bl 4162a	1	imidazoquinazoline	anticoagulant; antifibrinolytic drug; cardiovascular drug; platelet aggregation inhibitor	2016	2016	8.0	low	0	1
tegaserod	1	carboxamidine; guanidines; hydrazines; indoles	gastrointestinal drug; serotonergic agonist	2016	2016	8.0	low	0	1
pemetrexed	1	N-acyl-L-glutamic acid; pyrrolopyrimidine	antimetabolite; antineoplastic agent; EC 1.5.1.3 (dihydrofolate reductase) inhibitor; EC 2.1.1.45 (thymidylate synthase) inhibitor; EC 2.1.2.2 (phosphoribosylglycinamide formyltransferase) inhibitor	2016	2016	8.0	low	0	1
valganciclovir	1	L-valyl ester; purines	antiviral drug; prodrug	2016	2016	8.0	low	0	1
aprepitant	2	(trifluoromethyl)benzenes; cyclic acetal; morpholines; triazoles	antidepressant; antiemetic; neurokinin-1 receptor antagonist; peripheral nervous system drug; substance P receptor antagonist	2000	2016	16.0	low	1	1
rifabutin	1			2016	2016	8.0	low	0	1
levomefolate calcium	1	organic calcium salt	antidepressant	2016	2016	8.0	medium	0	1

Substance	Studies	Classes	Roles	First Year	Last Year	Average Age	Relationship Strength	Trials	1990's	2000's	2010's	post-2020
carmustine	2	N-nitrosoureas; organochlorine compound	alkylating agent; antineoplastic agent	2016	2018	7.0	low	1	0	0	2	0
diphenhydramine	1	ether; tertiary amino compound	anti-allergic agent; antidyskinesia agent; antiemetic; antiparkinson drug; antipruritic drug; antitussive; H1-receptor antagonist; local anaesthetic; muscarinic antagonist; oneirogen; sedative	2015	2015	9.0	low	0	0	0	1	0
droperidol	1	aromatic ketone; benzimidazoles; organofluorine compound	anaesthesia adjuvant; antiemetic; dopaminergic antagonist; first generation antipsychotic	2017	2017	7.0	low	1	0	0	1	0
fentanyl	1	anilide; monocarboxylic acid amide; piperidines	adjuvant; anaesthesia adjuvant; anaesthetic; intravenous anaesthetic; mu-opioid receptor agonist; opioid analgesic	2015	2015	9.0	low	1	0	0	1	0
fluorouracil	3	nucleobase analogue; organofluorine compound	antimetabolite; antineoplastic agent; environmental contaminant; immunosuppressive agent; radiosensitizing agent; xenobiotic	2015	2020	6.7	low	2	0	0	3	0
ifosfamide	2	ifosfamides	alkylating agent; antineoplastic agent; environmental contaminant; immunosuppressive agent; xenobiotic	2021	2022	2.5	low	0	0	0	0	2
midazolam	1	imidazobenzodiazepine; monofluorobenzenes; organochlorine compound	anticonvulsant; antineoplastic agent; anxiolytic drug; apoptosis inducer; central nervous system depressant; GABAA receptor agonist; general anaesthetic; muscle relaxant; sedative	2011	2011	13.0	low	1	0	0	1	0
ondansetron	12	carbazoles		2001	2019	11.6	low	9	0	3	9	0
prochlorperazine	1	N-alkylpiperazine; N-methylpiperazine; organochlorine compound; phenothiazines	alpha-adrenergic antagonist; antiemetic; cholinergic antagonist; dopamine receptor D2 antagonist; dopaminergic antagonist; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; first generation antipsychotic	2015	2015	9.0	low	0	0	0	1	0
propofol	1	phenols	anticonvulsant; antiemetic; intravenous anaesthetic; radical scavenger; sedative	2024	2024	0.0	low	0	0	0	0	1
leucine	1	amino acid zwitterion; L-alpha-amino acid; leucine; proteinogenic amino acid; pyruvate family amino acid	algal metabolite; Escherichia coli metabolite; human metabolite; mouse metabolite; plant metabolite; Saccharomyces cerevisiae metabolite	2021	2021	3.0	low	0	0	0	0	1
cytarabine	2	beta-D-arabinoside; monosaccharide derivative; pyrimidine nucleoside	antimetabolite; antineoplastic agent; antiviral agent; immunosuppressive agent	2016	2018	7.0	low	1	0	0	2	0
quinoxalines	1	mancude organic heterobicyclic parent; naphthyridine; ortho-fused heteroarene		2021	2021	3.0	low	0	0	0	0	1
quinuclidines	8	quinuclidines; saturated organic heterobicyclic parent		2011	2022	9.1	low	4	0	0	7	1
methylergonovine	1	ergoline alkaloid		2021	2021	3.0	low	0	0	0	0	1
meglumine	1	hexosamine; secondary amino compound		2016	2016	8.0	low	1	0	0	1	0
dexamethasone 21-phosphate	1	11beta-hydroxy steroid; 17-hydroxy steroid; 3-oxo-Delta(4) steroid; fluorinated steroid; steroid phosphate; tertiary alpha-hydroxy ketone	glucocorticoid receptor agonist	2013	2013	11.0	low	0	0	0	1	0
podophyllotoxin	2	furonaphthodioxole; lignan; organic heterotetracyclic compound	antimitotic; antineoplastic agent; keratolytic drug; microtubule-destabilising agent; plant metabolite; tubulin modulator	2016	2018	7.0	low	1	0	0	2	0
deoxycytidine	1	pyrimidine 2'-deoxyribonucleoside	Escherichia coli metabolite; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite	2015	2015	9.0	low	1	0	0	1	0
methylprednisolone hemisuccinate	1	corticosteroid hormone; hemisuccinate		2013	2013	11.0	low	0	0	0	1	0
magnesium sulfate	1	magnesium salt; metal sulfate; organic magnesium salt	anaesthetic; analgesic; anti-arrhythmia drug; anticonvulsant; calcium channel blocker; cardiovascular drug; fertilizer; tocolytic agent	2020	2020	4.0	low	0	0	0	1	0
daunorubicin	1	aminoglycoside antibiotic; anthracycline; p-quinones; tetracenequinones	antineoplastic agent; bacterial metabolite	2021	2021	3.0	low	0	0	0	0	1
substance p	3	peptide	neurokinin-1 receptor agonist; neurotransmitter; vasodilator agent	2003	2021	10.0	low	0	0	1	1	1
epirubicin	2	aminoglycoside; anthracycline antibiotic; anthracycline; deoxy hexoside; monosaccharide derivative; p-quinones; primary alpha-hydroxy ketone; tertiary alpha-hydroxy ketone	antimicrobial agent; antineoplastic agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor	2014	2020	7.0	low	1	0	0	2	0
remifentanil	1	alpha-amino acid ester; anilide; monocarboxylic acid amide; piperidinecarboxylate ester	intravenous anaesthetic; mu-opioid receptor agonist; opioid analgesic; sedative	2015	2015	9.0	low	1	0	0	1	0
capecitabine	1	carbamate ester; cytidines; organofluorine compound	antimetabolite; antineoplastic agent; prodrug	2015	2015	9.0	low	1	0	0	1	0
ramosetron	1	indoles		2014	2014	10.0	low	0	0	0	1	0
proline	1	amino acid zwitterion; glutamine family amino acid; L-alpha-amino acid; proline; proteinogenic amino acid	algal metabolite; compatible osmolytes; Escherichia coli metabolite; micronutrient; mouse metabolite; nutraceutical; Saccharomyces cerevisiae metabolite	2021	2021	3.0	low	0	0	0	0	1
10-propargyl-10-deazaaminopterin	1	N-acyl-L-glutamic acid; pteridines; terminal acetylenic compound	antimetabolite; antineoplastic agent; EC 1.5.1.3 (dihydrofolate reductase) inhibitor	2021	2021	3.0	low	0	0	0	0	1
docetaxel anhydrous	2	secondary alpha-hydroxy ketone; tetracyclic diterpenoid	antimalarial; antineoplastic agent; photosensitizing agent	2017	2023	4.0	low	0	0	0	1	1
moxifloxacin	1	aromatic ether; cyclopropanes; fluoroquinolone antibiotic; pyrrolidinopiperidine; quinolinemonocarboxylic acid; quinolone antibiotic; quinolone	antibacterial drug	2009	2009	15.0	low	1	0	1	0	0
aminopterin	1	dicarboxylic acid	EC 1.5.1.3 (dihydrofolate reductase) inhibitor; mutagen	2021	2021	3.0	low	0	0	0	0	1
carboplatin	2			2018	2019	5.5	low	2	0	0	2	0
rocuronium	1	3alpha-hydroxy steroid; acetate ester; androstane; morpholines; quaternary ammonium ion; tertiary amino compound	drug allergen; muscle relaxant; neuromuscular agent	2015	2015	9.0	low	1	0	0	1	0
melphalan	3	L-phenylalanine derivative; nitrogen mustard; non-proteinogenic L-alpha-amino acid; organochlorine compound	alkylating agent; antineoplastic agent; carcinogenic agent; drug allergen; immunosuppressive agent	2016	2022	5.3	low	1	0	0	2	1
tropisetron	2	indolyl carboxylic acid		2022	2023	1.5	low	1	0	0	0	2
digoxin	1	cardenolide glycoside; steroid saponin	anti-arrhythmia drug; cardiotonic drug; EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor; epitope	2021	2021	3.0	low	0	0	0	0	1
granisetron	14	aromatic amide; indazoles		2003	2022	7.6	low	8	0	1	12	1
oxycodone	1	organic heteropentacyclic compound; semisynthetic derivative	antitussive; mu-opioid receptor agonist; opioid analgesic	2017	2017	7.0	low	0	0	0	1	0
palonosetron	11	azabicycloalkane; delta-lactam; organic heterotricyclic compound	antiemetic; serotonergic antagonist	2011	2023	7.9	low	6	0	0	10	1
quetiapine fumarate	1	fumarate salt		2017	2017	7.0	low	0	0	0	1	0
piperidines	1			2015	2015	9.0	low	1	0	0	1	0
abt-199	1	aromatic ether; C-nitro compound; monochlorobenzenes; N-alkylpiperazine; N-arylpiperazine; N-sulfonylcarboxamide; oxanes; pyrrolopyridine	antineoplastic agent; apoptosis inducer; B-cell lymphoma 2 inhibitor	2021	2021	3.0	low	0	0	0	0	1
kaolinite	1	aluminosilicate mineral; mixture	antidiarrhoeal drug; excipient	2015	2015	9.0	low	0	0	0	1	0
nedaplatin	1			2017	2017	7.0	low	0	0	0	1	0
levoleucovorin	1	5-formyltetrahydrofolic acid	antineoplastic agent; metabolite	2015	2015	9.0	low	1	0	0	1	0
olanzapine	5	benzodiazepine; N-arylpiperazine; N-methylpiperazine	antiemetic; dopaminergic antagonist; histamine antagonist; muscarinic antagonist; second generation antipsychotic; serotonergic antagonist; serotonin uptake inhibitor	2016	2023	4.4	low	4	0	0	3	2
aprepitant	51	(trifluoromethyl)benzenes; cyclic acetal; morpholines; triazoles	antidepressant; antiemetic; neurokinin-1 receptor antagonist; peripheral nervous system drug; substance P receptor antagonist	1999	2023	9.9	medium	18	2	9	36	4

Condition	Indicated	Studies	First Year	Last Year	Average Age	Relationship Strength	Trials	1990's	2000's	2010's	post-2020
Ache	0	2	2014	2015	9.5	low	1	0	0	2	0
Acute Disease	0	1	2000	2000	24.0	low	0	1	0	0	0
Acute Liver Injury, Drug-Induced	0	1	2016	2016	8.0	low	0	0	0	1	0
Adverse Drug Event	0	4	2013	2019	7.2	low	2	0	0	4	0
Allergic Reaction	0	1	2023	2023	1.0	low	0	0	0	0	1
Allergy, Drug	0	2	2018	2020	5.0	low	0	0	0	2	0
Allotriophagy	0	1	2015	2015	9.0	low	0	0	0	1	0
Anorexia	0	1	2015	2015	9.0	low	0	0	0	1	0
Benign Neoplasms	0	27	2002	2023	7.5	low	8	0	3	22	2
Brain Diseases	0	1	2021	2021	3.0	low	0	0	0	0	1
Brain Disorders	0	1	2021	2021	3.0	low	0	0	0	0	1
Breast Cancer	0	5	2014	2020	8.2	low	1	0	0	5	0
Breast Neoplasms	0	5	2014	2020	8.2	low	1	0	0	5	0
Breathlessness	0	2	2018	2023	3.5	low	1	0	0	1	1
Burns, Chemical	0	1	2017	2017	7.0	low	0	0	0	1	0
Cancer of Cervix	0	2	2016	2023	4.5	low	2	0	0	1	1
Cancer of Colon	0	1	2015	2015	9.0	low	0	0	0	1	0
Cancer of Esophagus	0	3	2016	2021	5.0	low	1	0	0	2	1
Cancer of Gastrointestinal Tract	0	1	2018	2018	6.0	low	1	0	0	1	0
Cancer of Head	0	4	2014	2019	7.2	low	3	0	0	4	0
Cancer of Lung	0	4	2015	2021	7.0	low	2	0	0	3	1
Cancer of Nasopharynx	0	2	2023	2023	1.0	low	2	0	0	0	2
Cancer of Stomach	0	2	2016	2021	5.5	low	1	0	0	1	1
Cancer, Embryonal	0	1	2016	2016	8.0	low	1	0	0	1	0
Carcinoma	0	1	2014	2014	10.0	low	1	0	0	1	0
Carcinoma, Anaplastic	0	1	2014	2014	10.0	low	1	0	0	1	0
Cardiac Diseases	0	1	2021	2021	3.0	low	0	0	0	0	1
Chemical and Drug Induced Liver Injury	0	1	2016	2016	8.0	low	0	0	0	1	0
Colonic Neoplasms	0	1	2015	2015	9.0	low	0	0	0	1	0
Colorectal Cancer	0	2	2015	2017	8.0	low	2	0	0	2	0
Colorectal Neoplasms	0	2	2015	2017	8.0	low	2	0	0	2	0
Congenital Zika Syndrome	0	1	2020	2020	4.0	low	0	0	0	1	0
Contracture	0	1	2018	2018	6.0	low	0	0	0	1	0
Cornea Injuries	0	1	2017	2017	7.0	low	0	0	0	1	0
Corneal Angiogenesis	0	1	2017	2017	7.0	low	0	0	0	1	0
Corneal Diseases	0	1	2021	2021	3.0	low	0	0	0	0	1
Corneal Injuries	0	1	2017	2017	7.0	low	0	0	0	1	0
Corneal Neovascularization	0	1	2017	2017	7.0	low	0	0	0	1	0
Dermatomyositis	0	1	2017	2017	7.0	low	0	0	0	1	0
Dermatomyositis, Adult Type	0	1	2017	2017	7.0	low	0	0	0	1	0
Dermatoses	0	1	2015	2015	9.0	low	0	0	0	1	0
Disease Models, Animal	0	6	2015	2021	5.3	low	0	0	0	4	2
Drug Hypersensitivity	0	2	2018	2020	5.0	low	0	0	0	2	0
Drug-Related Side Effects and Adverse Reactions	0	4	2013	2019	7.2	low	2	0	0	4	0
Dyspnea	0	2	2018	2023	3.5	low	1	0	0	1	1
Emesis	0	74	2000	2023	7.9	medium	31	2	7	55	10
Emesis, Postoperative	0	6	2014	2023	7.2	low	5	0	0	5	1
Encephalopathy, Toxic	0	1	2022	2022	2.0	low	0	0	0	0	1
Esophageal Neoplasms	0	3	2016	2021	5.0	low	1	0	0	2	1
Eye Burns	0	1	2017	2017	7.0	low	0	0	0	1	0
Eye Pain	0	1	2021	2021	3.0	low	0	0	0	0	1
Female Genital Neoplasms	0	2	2016	2019	6.5	low	2	0	0	2	0
Genital Neoplasms, Female	1	2	2016	2019	6.5	low	2	0	0	2	0
Germinoblastoma	0	1	2022	2022	2.0	low	0	0	0	0	1
Graft vs Host Disease	0	1	2021	2021	3.0	low	0	0	0	0	1
Graft-Versus-Host Disease	0	1	2021	2021	3.0	low	0	0	0	0	1
Head and Neck Neoplasms	0	4	2014	2019	7.2	low	3	0	0	4	0
Heart Diseases	0	1	2021	2021	3.0	low	0	0	0	0	1
Hematologic Malignancies	0	2	2018	2020	5.0	low	1	0	0	2	0
Hematologic Neoplasms	0	2	2018	2020	5.0	low	1	0	0	2	0
Hypersensitivity	0	1	2023	2023	1.0	low	0	0	0	0	1
Infusion Site Adverse Event	0	1	2017	2017	7.0	low	0	0	0	1	0
Kahler Disease	0	1	2022	2022	2.0	low	0	0	0	0	1
Lung Neoplasms	0	4	2015	2021	7.0	low	2	0	0	3	1
Lymphoma	0	1	2022	2022	2.0	low	0	0	0	0	1
Multiple Myeloma	1	1	2022	2022	2.0	low	0	0	0	0	1
Nasopharyngeal Carcinoma	0	1	2023	2023	1.0	low	1	0	0	0	1
Nasopharyngeal Neoplasms	1	2	2023	2023	1.0	low	2	0	0	0	2
Nausea	1	73	2001	2023	7.1	medium	31	0	5	58	10
Neoplasms	1	27	2002	2023	7.5	low	8	0	3	22	2
Neoplasms, Germ Cell and Embryonal	0	1	2016	2016	8.0	low	1	0	0	1	0
Nerve Pain	0	1	2017	2017	7.0	low	0	0	0	1	0
Neuralgia	0	1	2017	2017	7.0	low	0	0	0	1	0
Neuroblastoma	0	1	2017	2017	7.0	low	0	0	0	1	0
Pain	0	2	2014	2015	9.5	low	1	0	0	2	0
Pain, Intractable	0	1	2017	2017	7.0	low	0	0	0	1	0
Periphlebitis	0	3	2014	2015	9.3	low	0	0	0	3	0
Phlebitis	0	3	2014	2015	9.3	low	0	0	0	3	0
Postoperative Nausea and Vomiting	1	6	2014	2023	7.2	low	5	0	0	5	1
Sarcoma	0	1	2021	2021	3.0	low	0	0	0	0	1
Sarcoma, Epithelioid	0	1	2021	2021	3.0	low	0	0	0	0	1
Skin Diseases	0	1	2015	2015	9.0	low	0	0	0	1	0
Stomach Neoplasms	0	2	2016	2021	5.5	low	1	0	0	1	1
Uterine Cervical Neoplasms	0	2	2016	2023	4.5	low	2	0	0	1	1
Vomiting	0	74	2000	2023	7.9	medium	31	2	7	55	10
Zika Virus Infection	0	1	2020	2020	4.0	low	0	0	0	1	0

Safety/Toxicity (16)

Article	Year
Aprepitant, fosaprepitant and risk of ifosfamide-induced neurotoxicity: a systematic review. Cancer chemotherapy and pharmacology, , Volume: 90, Issue:1	2022
Pharmacokinetics and Safety of Fosaprepitant Dimeglumine in Healthy Chinese Volunteers: Bioequivalence Study. Clinical pharmacology in drug development, , Volume: 10, Issue:7	2021
Efficacy, safety and feasibility of fosaprepitant for the prevention of chemotherapy-induced nausea and vomiting in pediatric patients receiving moderately and highly emetogenic chemotherapy - results of a non-interventional observation study. BMC cancer, , Nov-15, Volume: 19, Issue:1	2019
Efficacy, Safety And Feasibility Of Antiemetic Prophylaxis With Fosaprepitant, Granisetron And Dexamethasone In Pediatric Patients With Hemato-Oncological Malignancies. Drug design, development and therapy, , Volume: 13	2019
Pharmacokinetics/pharmacodynamics, safety, and tolerability of fosaprepitant for the prevention of chemotherapy-induced nausea and vomiting in pediatric cancer patients. Pediatric blood & cancer, , Volume: 66, Issue:6	2019
Safety Profile of HTX-019 Administered as an Intravenous Push in Cancer Patients: A Retrospective Review. Advances in therapy, , Volume: 36, Issue:3	2019
Hypersensitivity and infusion-site adverse events with intravenous fosaprepitant after anthracycline-containing chemotherapy: a retrospective study. Future oncology (London, England), , Volume: 15, Issue:3	2019
Safety of HTX-019 (intravenous aprepitant) and fosaprepitant in healthy subjects. Future oncology (London, England), , Volume: 14, Issue:27	2018
Efficacy and safety of fosaprepitant in the prevention of nausea and vomiting following highly emetogenic chemotherapy in Chinese people: A randomized, double-blind, phase III study. European journal of cancer care, , Volume: 26, Issue:6	2017
Efficacy and safety of fosaprepitant for the prevention of nausea and emesis during 5 weeks of chemoradiotherapy for cervical cancer (the GAND-emesis study): a multinational, randomised, placebo-controlled, double-blind, phase 3 trial. The Lancet. Oncology, , Volume: 17, Issue:4	2016
Aprepitant and fosaprepitant: a 10-year review of efficacy and safety. The oncologist, , Volume: 20, Issue:4	2015
Differential impact of fosaprepitant on infusion site adverse events between cisplatin- and anthracycline-based chemotherapy regimens. Anticancer research, , Volume: 35, Issue:1	2015
An analysis of fosaprepitant-induced venous toxicity in patients receiving highly emetogenic chemotherapy. Supportive care in cancer : official journal of the Multinational Association of Supportive Care in Cancer, , Volume: 23, Issue:1	2015
Efficacy and safety of an increased-dose of dexamethasone in patients receiving fosaprepitant chemotherapy in Japan. Asian Pacific journal of cancer prevention : APJCP, , Volume: 15, Issue:1	2014
Safety of neurokinin-1 receptor antagonists. Expert opinion on drug safety, , Volume: 12, Issue:5	2013
Efficacy and safety of single-dose fosaprepitant in the prevention of chemotherapy-induced nausea and vomiting in patients receiving high-dose cisplatin: a multicentre, randomised, double-blind, placebo-controlled phase 3 trial. Annals of oncology : official journal of the European Society for Medical Oncology, , Volume: 24, Issue:4	2013

Pharmacokinetics (5)

Article	Year
Pharmacokinetics of Dexamethasone when Administered with Fosaprepitant for Chemotherapy-Induced Nausea and Vomiting and Differences in Dose-Dependent Antiemetic Effects. Asian Pacific journal of cancer prevention : APJCP, , Mar-01, Volume: 22, Issue:3	2021
Pharmacokinetics and Safety of Fosaprepitant Dimeglumine in Healthy Chinese Volunteers: Bioequivalence Study. Clinical pharmacology in drug development, , Volume: 10, Issue:7	2021
Pharmacokinetics/pharmacodynamics, safety, and tolerability of fosaprepitant for the prevention of chemotherapy-induced nausea and vomiting in pediatric cancer patients. Pediatric blood & cancer, , Volume: 66, Issue:6	2019
Pharmacokinetics of oral dexamethasone and midazolam when administered with single-dose intravenous 150 mg fosaprepitant in healthy adult subjects. Journal of clinical pharmacology, , Volume: 51, Issue:12	2011
Pharmacokinetic evaluation of fosaprepitant dimeglumine. Expert opinion on drug metabolism & toxicology, , Volume: 6, Issue:10	2010

Bioavailability (1)

Article	Year
A High-Throughput Screen of a Library of Therapeutics Identifies Cytotoxic Substrates of P-glycoprotein. Molecular pharmacology, , Volume: 96, Issue:5	2019

Dosage (9)

Article	Year
Drug interactions with aprepitant or fosaprepitant: Review of literature and implications for clinical practice. Journal of oncology pharmacy practice : official publication of the International Society of Oncology Pharmacy Practitioners, , Volume: 23, Issue:4	2017
[Appropriate dosing of fosaprepitant for colon cancer patients]. Gan to kagaku ryoho. Cancer & chemotherapy, , Volume: 42, Issue:2	2015
A phase 3, randomized, double-blind study of single-dose fosaprepitant for prevention of cisplatin-induced nausea and vomiting: results of an Indian population subanalysis. Indian journal of cancer, , Volume: 50, Issue:4
Equivalent dynamic human brain NK1-receptor occupancy following single-dose i.v. fosaprepitant vs. oral aprepitant as assessed by PET imaging. Clinical pharmacology and therapeutics, , Volume: 92, Issue:2	2012
Fosaprepitant: a neurokinin-1 receptor antagonist for the prevention of chemotherapy-induced nausea and vomiting. Expert review of anticancer therapy, , Volume: 8, Issue:11	2008
Fosaprepitant (MK-0517): a neurokinin-1 receptor antagonist for the prevention of chemotherapy-induced nausea and vomiting. Expert opinion on investigational drugs, , Volume: 16, Issue:12	2007
Prevention of cisplatin-induced acute and delayed emesis by the selective neurokinin-1 antagonists, L-758,298 and MK-869. Cancer, , Jun-01, Volume: 94, Issue:11	2002
The novel NK1 receptor antagonist MK-0869 (L-754,030) and its water soluble phosphoryl prodrug, L-758,298, inhibit acute and delayed cisplatin-induced emesis in ferrets. Neuropharmacology, , Feb-14, Volume: 39, Issue:4	2000
Substance P receptor antagonist I: conversion of phosphoramidate prodrug after i.v. administration to rats and dogs. Drug metabolism and disposition: the biological fate of chemicals, , Volume: 27, Issue:11	1999

Interactions (8)

Article	Year
Efficacy of fosaprepitant combined with tropisetron plus dexamethasone in preventing nausea and emesis during fractionated radiotherapy with weekly cisplatin chemotherapy: interim analysis of a randomized, prospective, clinical trial using competing risk Supportive care in cancer : official journal of the Multinational Association of Supportive Care in Cancer, , Oct-18, Volume: 31, Issue:12	2023
Multiple-day administration of fosaprepitant combined with tropisetron and olanzapine improves the prevention of nausea and vomiting in patients receiving chemotherapy prior to autologous hematopoietic stem cell transplant: a retrospective study. Annals of hematology, , Volume: 101, Issue:8	2022
Pharmacokinetics of Dexamethasone when Administered with Fosaprepitant for Chemotherapy-Induced Nausea and Vomiting and Differences in Dose-Dependent Antiemetic Effects. Asian Pacific journal of cancer prevention : APJCP, , Mar-01, Volume: 22, Issue:3	2021
A double-blind, randomized, multicenter phase 3 study of palonosetron vs granisetron combined with dexamethasone and fosaprepitant to prevent chemotherapy-induced nausea and vomiting in patients with breast cancer receiving anthracycline and cyclophospham Cancer medicine, , Volume: 9, Issue:10	2020
A phase 2 study of fosaprepitant combined with high-dose dexamethasone for Japanese cancer patients receiving highly emetogenic chemotherapy. Medicine, , Volume: 97, Issue:25	2018
Aprepitant and fosaprepitant drug interactions: a systematic review. British journal of clinical pharmacology, , Volume: 83, Issue:10	2017
Drug interactions with aprepitant or fosaprepitant: Review of literature and implications for clinical practice. Journal of oncology pharmacy practice : official publication of the International Society of Oncology Pharmacy Practitioners, , Volume: 23, Issue:4	2017
Pharmacokinetics of oral dexamethasone and midazolam when administered with single-dose intravenous 150 mg fosaprepitant in healthy adult subjects. Journal of clinical pharmacology, , Volume: 51, Issue:12	2011