ibufenac profile

ibufenac: used in the treatment of rheumatism; also possesses antipyretic properties; minor descriptor (75-84); on-line & Index Medicus search PHENYLACETATES (75-84); RN given refers to parent cpd [Medical Subject Headings (MeSH), National Library of Medicine, extracted Dec-2023]

ibufenac : A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 4-isobutylphenyl group. Although it was shown to be effective in treatment of rheumatoid arthritis, the clinical use of ibufenac was discontinued due to hepatotoxic side-effects. [Chemical Entities of Biological Interest (ChEBI), Hastings J, Owen G, Dekker A, Ennis M, Kale N, Muthukrishnan V, Turner S, Swainston N, Mendes P, Steinbeck C. (2016). ChEBI in 2016: Improved services and an expanding collection of metabolites. Nucleic Acids Res]

ID Source	ID
PubMed CID	15250
CHEMBL ID	341812
CHEBI ID	76158
SCHEMBL ID	24244
MeSH ID	M0262696

Synonym
5v4wix44vi ,
kyselina p-isobutylfenyloctova
ibufenaco
ibufenacum
unii-5v4wix44vi
kyselina p-isobutylfenyloctova [czech]
4-(2-methylpropyl)benzeneacetic acid
brn 2046683
ibufenaco [inn-spanish]
p-isobutyl-alpha-toluic acid
einecs 216-302-2
ibufenacum [inn-latin]
ibufenac [usan:inn:ban]
nsc 99976
EN300-13982
(p-isobutylphenyl)acetic acid
4-isobutylphenylacetic acid
nsc99976
benzeneacetic acid, 4-(2-methylpropyl)-
medirex
ibunac
acetic acid, (p-isobutylphenyl)-
nsc-99976
ibufenac
isodilan
rd 11654
wln: qv1r d1y1&1
dytransin
1553-60-2
NCGC00160451-01
D01963
ibufenac (jan/usan/inn)
dytransin (tn)
[4-(2-methylpropyl)phenyl]acetic acid
chebi:76158 ,
rd-11654
CHEMBL341812 ,
AKOS000280974
2-[4-(2-methylpropyl)phenyl]acetic acid
(4-isobutyl-phenyl)-acetic acid
2-(4-isobutylphenyl)acetic acid
bdbm50295285
HMS1746D04
cas-1553-60-2
dtxsid0044107 ,
dtxcid8024107
tox21_111821
(4-isobutylphenyl)acetic acid
FT-0670256
(p-isobutylphenyl)-aceticaci;(p-isobutylphenyl)aceticacid;4-(2-methylpropyl)-benzeneaceticaci;4-(2-methylpropyl)benzeneaceticacid;
CL8792
4-iso-butylphenylacetic acid
ibufenac [mart.]
ibufenac [mi]
ibufenac [who-dd]
ibufenac [inn]
ibufenac [usan]
ibufenac [jan]
AM82958
SCHEMBL24244
NCGC00160451-02
tox21_111821_1
CYWFCPPBTWOZSF-UHFFFAOYSA-N
p-isobutylphenylacetic acid
mfcd00864374
SR-01000944865-1
sr-01000944865
ibufenac, >=95% (hplc)
Z94602147
J-009187
BS-13896
Q3791607
CCG-357868
BCP15270
HY-W040672
CS-W021412

Role	Description
non-steroidal anti-inflammatory drug	An anti-inflammatory drug that is not a steroid. In addition to anti-inflammatory actions, non-steroidal anti-inflammatory drugs have analgesic, antipyretic, and platelet-inhibitory actions. They act by blocking the synthesis of prostaglandins by inhibiting cyclooxygenase, which converts arachidonic acid to cyclic endoperoxides, precursors of prostaglandins.
non-narcotic analgesic	A drug that has principally analgesic, antipyretic and anti-inflammatory actions. Non-narcotic analgesics do not bind to opioid receptors.
hepatotoxic agent	A role played by a chemical compound exihibiting itself through the ability to induce damage to the liver in animals.
EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor	A compound or agent that combines with cyclooxygenases (EC 1.14.99.1) and thereby prevents its substrate-enzyme combination with arachidonic acid and the formation of icosanoids, prostaglandins, and thromboxanes.
[role information is derived from Chemical Entities of Biological Interest (ChEBI), Hastings J, Owen G, Dekker A, Ennis M, Kale N, Muthukrishnan V, Turner S, Swainston N, Mendes P, Steinbeck C. (2016). ChEBI in 2016: Improved services and an expanding collection of metabolites. Nucleic Acids Res]

Class	Description
monocarboxylic acid	An oxoacid containing a single carboxy group.
[compound class information is derived from Chemical Entities of Biological Interest (ChEBI), Hastings J, Owen G, Dekker A, Ennis M, Kale N, Muthukrishnan V, Turner S, Swainston N, Mendes P, Steinbeck C. (2016). ChEBI in 2016: Improved services and an expanding collection of metabolites. Nucleic Acids Res]

Protein	Taxonomy	Measurement	Average (µ)	Min (ref.)	Avg (ref.)	Max (ref.)	Bioassay(s)
phosphopantetheinyl transferase	Bacillus subtilis	Potency	50.1187	0.1413	37.9142	100.0000	AID1490
GLI family zinc finger 3	Homo sapiens (human)	Potency	20.2478	0.0007	14.5928	83.7951	AID1259369; AID1259392
retinoic acid nuclear receptor alpha variant 1	Homo sapiens (human)	Potency	19.2432	0.0030	41.6115	22,387.1992	AID1159552; AID1159553
peroxisome proliferator activated receptor gamma	Homo sapiens (human)	Potency	25.8222	0.0010	19.4141	70.9645	AID743140
euchromatic histone-lysine N-methyltransferase 2	Homo sapiens (human)	Potency	11.2202	0.0355	20.9770	89.1251	AID504332
v-jun sarcoma virus 17 oncogene homolog (avian)	Homo sapiens (human)	Potency	26.8325	0.0578	21.1097	61.2679	AID1159526
heat shock protein beta-1	Homo sapiens (human)	Potency	33.4889	0.0420	27.3789	61.6448	AID743210
Spike glycoprotein	Severe acute respiratory syndrome-related coronavirus	Potency	22.3872	0.0096	10.5250	35.4813	AID1479145
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023]

Protein	Taxonomy	Measurement	Average	Min (ref.)	Avg (ref.)	Max (ref.)	Bioassay(s)
Acid-sensing ion channel 3	Rattus norvegicus (Norway rat)	IC50 (µMol)	416.8690	9.5000	9.5000	9.5000	AID1476081
Interleukin-8	Homo sapiens (human)	IC50 (µMol)	1.0000	0.0080	0.0436	0.0900	AID426392
Acid-sensing ion channel 1	Rattus norvegicus (Norway rat)	IC50 (µMol)	1,023.2900	2.0000	2.0000	2.0000	AID1476078
Prostaglandin G/H synthase 2	Mus musculus (house mouse)	IC50 (µMol)	5.5000	0.0005	0.4008	6.2000	AID692689
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023]

Process	via Protein(s)	Taxonomy
positive regulation of gene expression	Interleukin-8	Homo sapiens (human)
negative regulation of gene expression	Interleukin-8	Homo sapiens (human)
positive regulation of cellular biosynthetic process	Interleukin-8	Homo sapiens (human)
negative regulation of cell adhesion molecule production	Interleukin-8	Homo sapiens (human)
angiogenesis	Interleukin-8	Homo sapiens (human)
response to molecule of bacterial origin	Interleukin-8	Homo sapiens (human)
chemotaxis	Interleukin-8	Homo sapiens (human)
inflammatory response	Interleukin-8	Homo sapiens (human)
signal transduction	Interleukin-8	Homo sapiens (human)
G protein-coupled receptor signaling pathway	Interleukin-8	Homo sapiens (human)
negative regulation of cell population proliferation	Interleukin-8	Homo sapiens (human)
calcium-mediated signaling	Interleukin-8	Homo sapiens (human)
regulation of cell adhesion	Interleukin-8	Homo sapiens (human)
neutrophil chemotaxis	Interleukin-8	Homo sapiens (human)
receptor internalization	Interleukin-8	Homo sapiens (human)
response to endoplasmic reticulum stress	Interleukin-8	Homo sapiens (human)
intracellular signal transduction	Interleukin-8	Homo sapiens (human)
neutrophil activation	Interleukin-8	Homo sapiens (human)
cellular response to fibroblast growth factor stimulus	Interleukin-8	Homo sapiens (human)
regulation of single stranded viral RNA replication via double stranded DNA intermediate	Interleukin-8	Homo sapiens (human)
negative regulation of G protein-coupled receptor signaling pathway	Interleukin-8	Homo sapiens (human)
positive regulation of angiogenesis	Interleukin-8	Homo sapiens (human)
embryonic digestive tract development	Interleukin-8	Homo sapiens (human)
induction of positive chemotaxis	Interleukin-8	Homo sapiens (human)
cellular response to lipopolysaccharide	Interleukin-8	Homo sapiens (human)
cellular response to interleukin-1	Interleukin-8	Homo sapiens (human)
cellular response to tumor necrosis factor	Interleukin-8	Homo sapiens (human)
positive regulation of neutrophil chemotaxis	Interleukin-8	Homo sapiens (human)
regulation of entry of bacterium into host cell	Interleukin-8	Homo sapiens (human)
antimicrobial humoral immune response mediated by antimicrobial peptide	Interleukin-8	Homo sapiens (human)
chemokine-mediated signaling pathway	Interleukin-8	Homo sapiens (human)
[Information is prepared from geneontology information from the June-17-2024 release]

Process	via Protein(s)	Taxonomy
interleukin-8 receptor binding	Interleukin-8	Homo sapiens (human)
protein binding	Interleukin-8	Homo sapiens (human)
chemokine activity	Interleukin-8	Homo sapiens (human)
heparin binding	Interleukin-8	Homo sapiens (human)
CXCR chemokine receptor binding	Interleukin-8	Homo sapiens (human)
[Information is prepared from geneontology information from the June-17-2024 release]

Process	via Protein(s)	Taxonomy
extracellular region	Interleukin-8	Homo sapiens (human)
extracellular space	Interleukin-8	Homo sapiens (human)
virion membrane	Spike glycoprotein	Severe acute respiratory syndrome-related coronavirus
[Information is prepared from geneontology information from the June-17-2024 release]

Bioassays (78)

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	Cytotoxic Profiling of Annotated and Diverse Chemical Libraries Using Quantitative High-Throughput Screening.
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	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	A High-Throughput Screen of a Library of Therapeutics Identifies Cytotoxic Substrates of P-glycoprotein.
AID504749	qHTS profiling for inhibitors of Plasmodium falciparum proliferation	2011	Science (New York, N.Y.), Aug-05, Volume: 333, Issue:6043	Chemical genomic profiling for antimalarial therapies, response signatures, and molecular targets.
AID1079949	Proposed mechanism(s) of liver damage. [column 'MEC' in source]
AID1476082	Inhibition of rat ASIC3 receptor expressed in xenopus lavies oocytes assessed as inhibition of pH 6.4-gated currents at 3 mM by two electrode voltage clamp relative to control	2017	Journal of medicinal chemistry, 10-12, Volume: 60, Issue:19	Molecular Basis for Allosteric Inhibition of Acid-Sensing Ion Channel 1a by Ibuprofen.
AID1079944	Benign tumor, proven histopathologically. Value is number of references indexed. [column 'T.BEN' in source]
AID1079943	Malignant tumor, proven histopathologically. Value is number of references indexed. [column 'T.MAL' in source]
AID1079931	Moderate liver toxicity, defined via clinical-chemistry results: ALT or AST serum activity 6 times the normal upper limit (N) or alkaline phosphatase serum activity of 1.7 N. Value is number of references indexed. [column 'BIOL' in source]
AID588209	Literature-mined public compounds from Greene et al multi-species hepatotoxicity modelling dataset	2010	Chemical research in toxicology, Jul-19, Volume: 23, Issue:7	Developing structure-activity relationships for the prediction of hepatotoxicity.
AID1656363	Covalent protein binding in human liver microsomes assessed per mg protein at 10 uM preincubated for 5 mins followed by UDPGA addition and measured after 60 mins by liquid scintillation counting method	2020	Journal of medicinal chemistry, 06-25, Volume: 63, Issue:12	Designing around Structural Alerts in Drug Discovery.
AID1079941	Liver damage due to vascular disease: peliosis hepatitis, hepatic veno-occlusive disease, Budd-Chiari syndrome. Value is number of references indexed. [column 'VASC' in source]
AID1079934	Highest frequency of acute liver toxicity observed during clinical trials, expressed as a percentage. [column '% AIGUE' in source]
AID1079932	Highest frequency of moderate liver toxicity observed during clinical trials, expressed as a percentage. [column '% BIOL' in source]
AID1079933	Acute liver toxicity defined via clinical observations and clear clinical-chemistry results: serum ALT or AST activity > 6 N or serum alkaline phosphatases activity > 1.7 N. This category includes cytolytic, choleostatic and mixed liver toxicity. Value is
AID1079936	Choleostatic liver toxicity, either proven histopathologically or where the ratio of maximal ALT or AST activity above normal to that of Alkaline Phosphatase is < 2 (see ACUTE). Value is number of references indexed. [column 'CHOLE' in source]
AID588210	Human drug-induced liver injury (DILI) modelling dataset from Ekins et al	2010	Drug metabolism and disposition: the biological fate of chemicals, Dec, Volume: 38, Issue:12	A predictive ligand-based Bayesian model for human drug-induced liver injury.
AID426392	Inhibition of CXCL8-induced chemotaxis in human polymorphonuclear leukocyte pretreated for 15 mins measured after 4 hrs by cell migration assay	2009	Bioorganic & medicinal chemistry letters, Aug-01, Volume: 19, Issue:15	Structure-Activity Relationship of novel phenylacetic CXCR1 inhibitors.
AID426478	Cytotoxicity against mouse L1.2 cells assessed as cell viability by trypan blue dye exclusion assay	2009	Bioorganic & medicinal chemistry letters, Aug-01, Volume: 19, Issue:15	Structure-Activity Relationship of novel phenylacetic CXCR1 inhibitors.
AID1150152	Antiinflammatory activity in po dosed rat assessed as inhibition of carrageenan-induced paw edema compound administered 1 hr prior challenge measured 3 hrs post challenge	1977	Journal of medicinal chemistry, Sep, Volume: 20, Issue:9	Oxime ether derivatives, a new class of nonsteroidal antiinflammatory compounds.
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	DILIrank: the largest reference drug list ranked by the risk for developing drug-induced liver injury in humans.
AID184568	Tested for inhibition of edema growth in rat	1980	Journal of medicinal chemistry, Apr, Volume: 23, Issue:4	Structure-activity study of antiulcerous and antiinflammatory drugs by discriminant analysis.
AID1476080	Inhibition of rat ASIC2a receptor expressed in xenopus lavies oocytes assessed as inhibition of pH 4-gated currents at 1 mM by two electrode voltage clamp relative to control	2017	Journal of medicinal chemistry, 10-12, Volume: 60, Issue:19	Molecular Basis for Allosteric Inhibition of Acid-Sensing Ion Channel 1a by Ibuprofen.
AID625293	Drug Induced Liver Injury Prediction System (DILIps) validation dataset; compound DILI positive/negative as observed in LTKB-BD	2011	PLoS computational biology, Dec, Volume: 7, Issue:12	Translating clinical findings into knowledge in drug safety evaluation--drug induced liver injury prediction system (DILIps).
AID1079940	Granulomatous liver disease, proven histopathologically. Value is number of references indexed. [column 'GRAN' in source]
AID1476079	Inhibition of rat ASIC1a receptor expressed in xenopus lavies oocytes assessed as inhibition of pH 6.7-gated currents at 3 mM by two electrode voltage clamp relative to control	2017	Journal of medicinal chemistry, 10-12, Volume: 60, Issue:19	Molecular Basis for Allosteric Inhibition of Acid-Sensing Ion Channel 1a by Ibuprofen.
AID209660	Inhibitory activity against Syk C-terminal SH2 domain in in-silico screening (not detected)	2001	Journal of medicinal chemistry, Dec-20, Volume: 44, Issue:26	Design and synthesis of non-peptidic inhibitors for the Syk C-terminal SH2 domain based on structure-based in-silico screening.
AID692689	Inhibition of mouse COX2-mediated 2-arachidonoylglycerol oxygenation preincubated for 3 mins before 2-arachidonoylglycerol addition measured after 30 seconds	2012	ACS medicinal chemistry letters, Sep-13, Volume: 3, Issue:9	Substrate-Selective Inhibition of Cyclooxygenase-2: Development and Evaluation of Achiral Profen Probes.
AID1656361	Half life of the compound	2020	Journal of medicinal chemistry, 06-25, Volume: 63, Issue:12	Designing around Structural Alerts in Drug Discovery.
AID23674	Partition coefficient (logP)	1980	Journal of medicinal chemistry, Apr, Volume: 23, Issue:4	Structure-activity study of antiulcerous and antiinflammatory drugs by discriminant analysis.
AID1079948	Times to onset, minimal and maximal, observed in the indexed observations. [column 'DELAI' in source]
AID1079937	Severe hepatitis, defined as possibly life-threatening liver failure or through clinical observations. Value is number of references indexed. [column 'MASS' in source]
AID625295	Drug Induced Liver Injury Prediction System (DILIps) validation dataset; compound DILI positive/negative as observed in Pfizer data	2011	PLoS computational biology, Dec, Volume: 7, Issue:12	Translating clinical findings into knowledge in drug safety evaluation--drug induced liver injury prediction system (DILIps).
AID692691	Inhibition of mouse COX2-mediated arachidonic acid oxygenation at 10 uM preincubated for 3 mins before 2-arachidonoylglycerol addition measured after 30 seconds	2012	ACS medicinal chemistry letters, Sep-13, Volume: 3, Issue:9	Substrate-Selective Inhibition of Cyclooxygenase-2: Development and Evaluation of Achiral Profen Probes.
AID1079945	Animal toxicity known. [column 'TOXIC' in source]
AID1079938	Chronic liver disease either proven histopathologically, or through a chonic elevation of serum amino-transferase activity after 6 months. Value is number of references indexed. [column 'CHRON' in source]
AID426393	Cytotoxicity against of human polymorphonuclear leukocytes assessed as cell viability by trypan blue dye exclusion assay	2009	Bioorganic & medicinal chemistry letters, Aug-01, Volume: 19, Issue:15	Structure-Activity Relationship of novel phenylacetic CXCR1 inhibitors.
AID1079947	Comments (NB not yet translated). [column 'COMMENTAIRES' in source]
AID1476078	Inhibition of rat ASIC1a receptor expressed in xenopus lavies oocytes assessed as inhibition of pH 6.7-gated currents by two electrode voltage clamp	2017	Journal of medicinal chemistry, 10-12, Volume: 60, Issue:19	Molecular Basis for Allosteric Inhibition of Acid-Sensing Ion Channel 1a by Ibuprofen.
AID1476081	Inhibition of rat ASIC3 receptor expressed in xenopus lavies oocytes assessed as inhibition of pH 6.4-gated currents by two electrode voltage clamp	2017	Journal of medicinal chemistry, 10-12, Volume: 60, Issue:19	Molecular Basis for Allosteric Inhibition of Acid-Sensing Ion Channel 1a by Ibuprofen.
AID1079935	Cytolytic liver toxicity, either proven histopathologically or where the ratio of maximal ALT or AST activity above normal to that of Alkaline Phosphatase is > 5 (see ACUTE). Value is number of references indexed. [column 'CYTOL' in source]
AID1079946	Presence of at least one case with successful reintroduction. [column 'REINT' in source]
AID625276	FDA Liver Toxicity Knowledge Base Benchmark Dataset (LTKB-BD) drugs of most concern for DILI	2011	Drug discovery today, Aug, Volume: 16, Issue:15-16	FDA-approved drug labeling for the study of drug-induced liver injury.
AID1079942	Steatosis, proven histopathologically. Value is number of references indexed. [column 'STEAT' in source]
AID1079939	Cirrhosis, proven histopathologically. Value is number of references indexed. [column 'CIRRH' in source]
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	DILIrank: the largest reference drug list ranked by the risk for developing drug-induced liver injury in humans.
AID1347091	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for SJ-GBM2 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1508630	Primary qHTS for small molecule stabilizers of the endoplasmic reticulum resident proteome: Secreted ER Calcium Modulated Protein (SERCaMP) assay	2021	Cell reports, 04-27, Volume: 35, Issue:4	A target-agnostic screen identifies approved drugs to stabilize the endoplasmic reticulum-resident proteome.
AID1347097	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for Saos-2 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347108	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for Rh41 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347083	qHTS for Inhibitors of the Functional Ribonucleoprotein Complex (vRNP) of Lassa (LASV) Arenavirus: Viability assay - alamar blue signal for LASV Primary Screen	2020	Antiviral research, 01, Volume: 173	A cell-based, infectious-free, platform to identify inhibitors of lassa virus ribonucleoprotein (vRNP) activity.
AID1745845	Primary qHTS for Inhibitors of ATXN expression
AID1347424	RapidFire Mass Spectrometry qHTS Assay for Modulators of WT P53-Induced Phosphatase 1 (WIP1)	2019	The Journal of biological chemistry, 11-15, Volume: 294, Issue:46	Physiologically relevant orthogonal assays for the discovery of small-molecule modulators of WIP1 phosphatase in high-throughput screens.
AID1347102	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for Rh18 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347101	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for BT-12 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID651635	Viability Counterscreen for Primary qHTS for Inhibitors of ATXN expression
AID1347094	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for BT-37 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347093	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for SK-N-MC cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347407	qHTS to identify inhibitors of the type 1 interferon - major histocompatibility complex class I in skeletal muscle: primary screen against the NCATS Pharmaceutical Collection	2020	ACS chemical biology, 07-17, Volume: 15, Issue:7	High-Throughput Screening to Identify Inhibitors of the Type I Interferon-Major Histocompatibility Complex Class I Pathway in Skeletal Muscle.
AID1347103	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for OHS-50 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347089	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for TC32 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347105	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for MG 63 (6-TG R) cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347082	qHTS for Inhibitors of the Functional Ribonucleoprotein Complex (vRNP) of Lassa (LASV) Arenavirus: LASV Primary Screen - GLuc reporter signal	2020	Antiviral research, 01, Volume: 173	A cell-based, infectious-free, platform to identify inhibitors of lassa virus ribonucleoprotein (vRNP) activity.
AID1347100	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for LAN-5 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347090	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for DAOY cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347095	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for NB-EBc1 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347107	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for Rh30 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347092	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for A673 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347425	Rhodamine-PBP qHTS Assay for Modulators of WT P53-Induced Phosphatase 1 (WIP1)	2019	The Journal of biological chemistry, 11-15, Volume: 294, Issue:46	Physiologically relevant orthogonal assays for the discovery of small-molecule modulators of WIP1 phosphatase in high-throughput screens.
AID1347104	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for RD cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347106	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for control Hh wild type fibroblast cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347086	qHTS for Inhibitors of the Functional Ribonucleoprotein Complex (vRNP) of Lymphocytic Choriomeningitis Arenaviruses (LCMV): LCMV Primary Screen - GLuc reporter signal	2020	Antiviral research, 01, Volume: 173	A cell-based, infectious-free, platform to identify inhibitors of lassa virus ribonucleoprotein (vRNP) activity.
AID1347098	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for SK-N-SH cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347154	Primary screen GU AMC 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	Therapeutic candidates for the Zika virus identified by a high-throughput screen for Zika protease inhibitors.
AID1347096	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for U-2 OS cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347099	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for NB1643 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID540299	A screen for compounds that inhibit the MenB enzyme of Mycobacterium tuberculosis	2010	Bioorganic & medicinal chemistry letters, Nov-01, Volume: 20, Issue:21	Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.
AID588519	A screen for compounds that inhibit viral RNA polymerase binding and polymerization activities	2011	Antiviral research, Sep, Volume: 91, Issue:3	High-throughput screening identification of poliovirus RNA-dependent RNA polymerase inhibitors.
[information is prepared from bioassay data collected from National Library of Medicine (NLM), extracted Dec-2023]

Timeframe	Studies, This Drug (%)	All Drugs %
pre-1990	11 (29.73)	18.7374
1990's	2 (5.41)	18.2507
2000's	3 (8.11)	29.6817
2010's	14 (37.84)	24.3611
2020's	7 (18.92)	2.80
[information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Publication Type	This drug (%)	All Drugs (%)
Trials	0 (0.00%)	5.53%
Reviews	2 (5.26%)	6.00%
Case Studies	0 (0.00%)	4.05%
Observational	0 (0.00%)	0.25%
Other	36 (94.74%)	84.16%
[information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Substance	Description	Relationhip Strength	Studies	Classes	Roles
ibuprofen	[no description available]	high	12	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
phenylbutazone	[no description available]	medium	3	pyrazolidines	antirheumatic drug; EC 1.1.1.184 [carbonyl reductase (NADPH)] inhibitor; metabolite; non-narcotic analgesic; non-steroidal anti-inflammatory drug; peripheral nervous system drug
irsogladine	[no description available]	medium	1	dichlorobenzene
6-phenyl-1,3,5-triazine-2,4-diamine	[no description available]	medium	1
3-methoxyphenylacetic acid	[no description available]	medium	1	monocarboxylic acid
dka 9	[no description available]	medium	1
diclofenac	[no description available]	high	5	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
indomethacin	[no description available]	medium	5	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
tolmetin	[no description available]	high	4	aromatic ketone; monocarboxylic acid; pyrroles	EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-steroidal anti-inflammatory drug
ibuprofen, (r)-isomer	[no description available]	medium	2	ibuprofen
ketoprofen	[no description available]	medium	1
2-anilinophenylacetic acid	[no description available]	medium	1
ethylene dichloride	[no description available]	medium	2	chloroethanes	hepatotoxic agent; mutagen; non-polar solvent
ethylene glycol	[no description available]	medium	2	ethanediol; glycol	metabolite; mouse metabolite; solvent; toxin
aminocaproic acid	[no description available]	medium	3	amino acid zwitterion; epsilon-amino acid; omega-amino fatty acid	antifibrinolytic drug; hematologic agent; metabolite
hexachlorocyclohexane	[no description available]	medium	2	chlorocyclohexane
inositol	[no description available]	medium	2	cyclitol; hexol
melatonin	[no description available]	medium	2	acetamides; tryptamines	anticonvulsant; central nervous system depressant; geroprotector; hormone; human metabolite; immunological adjuvant; mouse metabolite; radical scavenger
niacin	[no description available]	medium	4	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
pyrazinamide	[no description available]	medium	4	monocarboxylic acid amide; N-acylammonia; pyrazines	antitubercular agent; prodrug
pyridoxine	[no description available]	medium	3	hydroxymethylpyridine; methylpyridines; monohydroxypyridine; vitamin B6	cofactor; Escherichia coli metabolite; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite
thiamine	[no description available]	medium	3	primary alcohol; vitamin B1	Escherichia coli metabolite; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite
2,4-dinitrophenol	[no description available]	medium	2	dinitrophenol	allergen; antiseptic drug; bacterial xenobiotic metabolite; geroprotector; oxidative phosphorylation inhibitor
3-methylcholanthrene	[no description available]	medium	1	ortho- and peri-fused polycyclic arene	aryl hydrocarbon receptor agonist; carcinogenic agent
phenytoin	[no description available]	medium	4	imidazolidine-2,4-dione	anticonvulsant; drug allergen; sodium channel blocker; teratogenic agent
tacrine	[no description available]	medium	3	acridines; aromatic amine	EC 3.1.1.7 (acetylcholinesterase) inhibitor
acetaminophen	[no description available]	medium	3	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
acetazolamide	[no description available]	medium	3	monocarboxylic acid amide; sulfonamide; thiadiazoles	anticonvulsant; diuretic; EC 4.2.1.1 (carbonic anhydrase) inhibitor
acetohexamide	[no description available]	medium	2	acetophenones; N-sulfonylurea	hypoglycemic agent; insulin secretagogue
albendazole	[no description available]	medium	3	aryl sulfide; benzimidazoles; benzimidazolylcarbamate fungicide; carbamate ester	anthelminthic drug; microtubule-destabilising agent; tubulin modulator
aminoglutethimide	[no description available]	medium	2	dicarboximide; piperidones; substituted aniline	adrenergic agent; anticonvulsant; antineoplastic agent; EC 1.14.14.14 (aromatase) inhibitor
theophylline	[no description available]	medium	3	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
amiodarone	[no description available]	medium	4	1-benzofurans; aromatic ketone; organoiodine compound; tertiary amino compound	cardiovascular drug
amoxapine	[no description available]	medium	3	dibenzooxazepine	adrenergic uptake inhibitor; antidepressant; dopaminergic antagonist; geroprotector; serotonin uptake inhibitor
astemizole	[no description available]	medium	2	benzimidazoles; piperidines	anti-allergic agent; anticoronaviral agent; H1-receptor antagonist
atenolol	[no description available]	medium	3	ethanolamines; monocarboxylic acid amide; propanolamine	anti-arrhythmia drug; antihypertensive agent; beta-adrenergic antagonist; environmental contaminant; sympatholytic agent; xenobiotic
azathioprine	[no description available]	medium	4	aryl sulfide; C-nitro compound; imidazoles; thiopurine	antimetabolite; antineoplastic agent; carcinogenic agent; DNA synthesis inhibitor; hepatotoxic agent; immunosuppressive agent; prodrug
benzbromarone	[no description available]	medium	4	1-benzofurans; aromatic ketone	uricosuric drug
bicalutamide	[no description available]	medium	4	(trifluoromethyl)benzenes; monocarboxylic acid amide; monofluorobenzenes; nitrile; sulfone; tertiary alcohol
bithionol	[no description available]	medium	2	aryl sulfide; bridged diphenyl antifungal drug; bridged diphenyl fungicide; dichlorobenzene; organochlorine pesticide; polyphenol	antifungal agrochemical; antiplatyhelmintic drug
bumetanide	[no description available]	medium	3	amino acid; benzoic acids; sulfonamide	diuretic; EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor
bupivacaine	[no description available]	medium	2	aromatic amide; piperidinecarboxamide; tertiary amino compound
buspirone	[no description available]	medium	4	azaspiro compound; N-alkylpiperazine; N-arylpiperazine; organic heteropolycyclic compound; piperidones; pyrimidines	anxiolytic drug; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; sedative; serotonergic agonist
busulfan	[no description available]	medium	4	methanesulfonate ester	alkylating agent; antineoplastic agent; carcinogenic agent; insect sterilant; teratogenic agent
caffeine	[no description available]	medium	3	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
candesartan	[no description available]	medium	3	benzimidazolecarboxylic acid; biphenylyltetrazole	angiotensin receptor antagonist; antihypertensive agent; environmental contaminant; xenobiotic
carbamazepine	[no description available]	medium	4	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
chlorpromazine	[no description available]	medium	4	organochlorine compound; phenothiazines; tertiary amine	anticoronaviral agent; antiemetic; dopaminergic antagonist; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; phenothiazine antipsychotic drug
chlorpropamide	[no description available]	medium	4	monochlorobenzenes; N-sulfonylurea	hypoglycemic agent; insulin secretagogue
chlorzoxazone	[no description available]	medium	4	1,3-benzoxazoles; heteroaryl hydroxy compound; organochlorine compound	muscle relaxant; sedative
ciclopirox	[no description available]	medium	2	cyclic hydroxamic acid; hydroxypyridone antifungal drug; pyridone	antibacterial agent; antiseborrheic
ciglitazone	[no description available]	medium	2	aromatic ether; thiazolidinone	antineoplastic agent; insulin-sensitizing drug
cimetidine	[no description available]	medium	4	aliphatic sulfide; guanidines; imidazoles; nitrile	adjuvant; analgesic; anti-ulcer drug; H2-receptor antagonist; P450 inhibitor
ciprofibrate	[no description available]	medium	2	cyclopropanes; monocarboxylic acid; organochlorine compound	antilipemic drug
cisapride	[no description available]	medium	2	benzamides
citalopram	[no description available]	medium	3	2-benzofurans; cyclic ether; nitrile; organofluorine compound; tertiary amino compound
clofibrate	[no description available]	medium	4	aromatic ether; ethyl ester; monochlorobenzenes	anticholesteremic drug; antilipemic drug; geroprotector; PPARalpha agonist
clomipramine	[no description available]	medium	3	dibenzoazepine	anticoronaviral agent; antidepressant; EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor; serotonergic antagonist; serotonergic drug; serotonin uptake inhibitor
clotrimazole	[no description available]	medium	4	conazole antifungal drug; imidazole antifungal drug; imidazoles; monochlorobenzenes	antiinfective agent; environmental contaminant; xenobiotic
cromolyn	[no description available]	medium	2	chromones; dicarboxylic acid	anti-asthmatic drug; calcium channel blocker
dapsone	[no description available]	medium	3	substituted aniline; sulfone	anti-inflammatory drug; antiinfective agent; antimalarial; leprostatic drug
desipramine	[no description available]	medium	4	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
diethylcarbamazine	[no description available]	medium	2	N-carbamoylpiperazine; N-methylpiperazine
diflunisal	[no description available]	medium	3	monohydroxybenzoic acid; organofluorine compound	non-narcotic analgesic; non-steroidal anti-inflammatory drug
dimercaprol	[no description available]	medium	3	dithiol; primary alcohol	chelator
dipyridamole	[no description available]	medium	3	piperidines; pyrimidopyrimidine; tertiary amino compound; tetrol	adenosine phosphodiesterase inhibitor; EC 3.5.4.4 (adenosine deaminase) inhibitor; platelet aggregation inhibitor; vasodilator agent
valproic acid	[no description available]	medium	4	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
donepezil	[no description available]	medium	3	aromatic ether; indanones; piperidines; racemate	EC 3.1.1.7 (acetylcholinesterase) inhibitor; EC 3.1.1.8 (cholinesterase) inhibitor; nootropic agent
ethosuximide	[no description available]	medium	3	dicarboximide; pyrrolidinone	anticonvulsant; geroprotector; T-type calcium channel blocker
carbonyl cyanide p-trifluoromethoxyphenylhydrazone	[no description available]	medium	2	aromatic ether; hydrazone; nitrile; organofluorine compound	ATP synthase inhibitor; geroprotector; ionophore
felbamate	[no description available]	medium	4	carbamate ester	anticonvulsant; neuroprotective agent
fenofibrate	[no description available]	medium	4	aromatic ether; chlorobenzophenone; isopropyl ester; monochlorobenzenes	antilipemic drug; environmental contaminant; geroprotector; xenobiotic
fexofenadine	[no description available]	medium	3	piperidines; tertiary amine	anti-allergic agent; H1-receptor antagonist
fipexide	[no description available]	medium	4	benzodioxoles
fluconazole	[no description available]	medium	4	conazole antifungal drug; difluorobenzene; tertiary alcohol; triazole antifungal drug	environmental contaminant; P450 inhibitor; xenobiotic
flucytosine	[no description available]	medium	3	aminopyrimidine; nucleoside analogue; organofluorine compound; pyrimidine antifungal drug; pyrimidone	prodrug
flufenamic acid	[no description available]	medium	2	aromatic amino acid; organofluorine compound	antipyretic; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug
flumazenil	[no description available]	medium	3	ethyl ester; imidazobenzodiazepine; organofluorine compound	antidote to benzodiazepine poisoning; GABA antagonist
fluorouracil	[no description available]	medium	3	nucleobase analogue; organofluorine compound	antimetabolite; antineoplastic agent; environmental contaminant; immunosuppressive agent; radiosensitizing agent; xenobiotic
fluoxetine	[no description available]	medium	4	(trifluoromethyl)benzenes; aromatic ether; secondary amino compound
flurbiprofen	[no description available]	high	5	fluorobiphenyl; monocarboxylic acid	antipyretic; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug
fluspirilene	[no description available]	medium	2	diarylmethane
flutamide	[no description available]	medium	4	(trifluoromethyl)benzenes; monocarboxylic acid amide	androgen antagonist; antineoplastic agent
foscarnet	[no description available]	medium	3	carboxylic acid; one-carbon compound; phosphonic acids	antiviral drug; geroprotector; HIV-1 reverse transcriptase inhibitor; sodium-dependent Pi-transporter inhibitor
furosemide	[no description available]	medium	4	chlorobenzoic acid; furans; sulfonamide	environmental contaminant; loop diuretic; xenobiotic
gabapentin	[no description available]	medium	3	gamma-amino acid	anticonvulsant; calcium channel blocker; environmental contaminant; xenobiotic
gemfibrozil	[no description available]	medium	4	aromatic ether	antilipemic drug
glafenine	[no description available]	medium	4	aminoquinoline; carboxylic ester; glycol; organochlorine compound; secondary amino compound	inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug
gliclazide	[no description available]	medium	2	N-sulfonylurea	hypoglycemic agent; insulin secretagogue; radical scavenger
glimepiride	[no description available]	medium	4	sulfonamide
glutethimide	[no description available]	medium	2	piperidines
hexachlorophene	[no description available]	medium	2	bridged diphenyl fungicide; polyphenol; trichlorobenzene	acaricide; antibacterial agent; antifungal agrochemical; antiseptic drug
hycanthone	[no description available]	medium	2	thioxanthenes	mutagen; schistosomicide drug
hydrochlorothiazide	[no description available]	medium	3	benzothiadiazine; organochlorine compound; sulfonamide	antihypertensive agent; diuretic; environmental contaminant; xenobiotic
hydroxyurea	[no description available]	medium	4	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
phenelzine	[no description available]	medium	3	primary amine
lidocaine	[no description available]	medium	3	benzenes; monocarboxylic acid amide; tertiary amino compound	anti-arrhythmia drug; drug allergen; environmental contaminant; local anaesthetic; xenobiotic
ifosfamide	[no description available]	medium	4	ifosfamides	alkylating agent; antineoplastic agent; environmental contaminant; immunosuppressive agent; xenobiotic
amrinone	[no description available]	medium	3	bipyridines	EC 3.1.4.* (phosphoric diester hydrolase) inhibitor
iproniazid	[no description available]	medium	4	carbohydrazide; pyridines
avapro	[no description available]	medium	3	azaspiro compound; biphenylyltetrazole	angiotensin receptor antagonist; antihypertensive agent; environmental contaminant; xenobiotic
isocarboxazid	[no description available]	medium	4	benzenes
isoniazid	[no description available]	medium	4	carbohydrazide	antitubercular agent; drug allergen
ketoconazole	[no description available]	medium	4	dichlorobenzene; dioxolane; ether; imidazoles; N-acylpiperazine; N-arylpiperazine
ketoprofen	[no description available]	medium	3	benzophenones; oxo monocarboxylic acid	antipyretic; drug allergen; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; environmental contaminant; non-steroidal anti-inflammatory drug; xenobiotic
ketotifen	[no description available]	medium	2	cyclic ketone; olefinic compound; organic heterotricyclic compound; organosulfur heterocyclic compound; piperidines; tertiary amino compound	anti-asthmatic drug; H1-receptor antagonist
labetalol	[no description available]	medium	4	benzamides; benzenes; phenols; primary carboxamide; salicylamides; secondary alcohol; secondary amino compound
leflunomide	[no description available]	medium	4	(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
losartan	[no description available]	medium	3	biphenylyltetrazole; imidazoles	angiotensin receptor antagonist; anti-arrhythmia drug; antihypertensive agent; endothelin receptor antagonist
maprotiline	[no description available]	medium	4	anthracenes
mebendazole	[no description available]	medium	4	aromatic ketone; benzimidazoles; carbamate ester	antinematodal drug; microtubule-destabilising agent; tubulin modulator
meclofenamate sodium anhydrous	[no description available]	medium	2	organic sodium salt
mefenamic acid	[no description available]	medium	4	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
memantine	[no description available]	medium	3	adamantanes; primary aliphatic amine	antidepressant; antiparkinson drug; dopaminergic agent; neuroprotective agent; NMDA receptor antagonist
vitamin k 3	[no description available]	medium	2	1,4-naphthoquinones; vitamin K	angiogenesis inhibitor; antineoplastic agent; EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor; human urinary metabolite; nutraceutical
meprobamate	[no description available]	medium	3	organic molecular entity
metformin	[no description available]	medium	3	guanidines	environmental contaminant; geroprotector; hypoglycemic agent; xenobiotic
methapyrilene	[no description available]	medium	2	ethylenediamine derivative	anti-allergic agent; carcinogenic agent; H1-receptor antagonist; sedative
nocodazole	[no description available]	medium	2	aromatic ketone; benzimidazoles; carbamate ester; thiophenes	antimitotic; antineoplastic agent; microtubule-destabilising agent; tubulin modulator
methylphenidate	[no description available]	medium	3	beta-amino acid ester; methyl ester; piperidines
metolazone	[no description available]	medium	3	organochlorine compound; quinazolines; sulfonamide	antihypertensive agent; diuretic; ion transport inhibitor
metronidazole	[no description available]	medium	4	C-nitro compound; imidazoles; primary alcohol	antiamoebic agent; antibacterial drug; antimicrobial agent; antiparasitic agent; antitrichomonal drug; environmental contaminant; prodrug; radiosensitizing agent; xenobiotic
mianserin	[no description available]	medium	2	dibenzoazepine	adrenergic uptake inhibitor; alpha-adrenergic antagonist; antidepressant; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; geroprotector; H1-receptor antagonist; histamine agonist; sedative; serotonergic antagonist
miconazole	[no description available]	medium	2	dichlorobenzene; ether; imidazoles
nalidixic acid	[no description available]	medium	3	1,8-naphthyridine derivative; monocarboxylic acid; quinolone antibiotic	antibacterial drug; antimicrobial agent; DNA synthesis inhibitor
nefazodone	[no description available]	medium	4	aromatic ether; monochlorobenzenes; N-alkylpiperazine; N-arylpiperazine; triazoles	alpha-adrenergic antagonist; analgesic; antidepressant; serotonergic antagonist; serotonin uptake inhibitor
nifedipine	[no description available]	medium	4	C-nitro compound; dihydropyridine; methyl ester	calcium channel blocker; human metabolite; tocolytic agent; vasodilator agent
nimesulide	[no description available]	medium	4	aromatic ether; C-nitro compound; sulfonamide	cyclooxygenase 2 inhibitor; non-steroidal anti-inflammatory drug
nimodipine	[no description available]	medium	3	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
nisoldipine	[no description available]	medium	3	C-nitro compound; dicarboxylic acids and O-substituted derivatives; diester; dihydropyridine; methyl ester
nomifensine	[no description available]	medium	4	isoquinolines	dopamine uptake inhibitor
oxaprozin	[no description available]	high	3	1,3-oxazoles; monocarboxylic acid	analgesic; non-steroidal anti-inflammatory drug
oxibendazole	[no description available]	medium	2	benzimidazoles; carbamate ester
aminosalicylic acid	[no description available]	medium	4	aminobenzoic acid; phenols	antitubercular agent
pamidronate	[no description available]	medium	3	phosphonoacetic acid
4-dichlorobenzene	[no description available]	medium	2	dichlorobenzene	insecticide
pargyline	[no description available]	medium	2	aromatic amine
pemoline	[no description available]	medium	4	1,3-oxazoles	central nervous system stimulant
perhexiline	[no description available]	medium	4	piperidines	cardiovascular drug
phenacetin	[no description available]	medium	2	acetamides; aromatic ether	cyclooxygenase 3 inhibitor; non-narcotic analgesic; peripheral nervous system drug
pinacidil	[no description available]	medium	2	pyridines
pindolol	[no description available]	medium	3	indoles; secondary amine	antiglaucoma drug; antihypertensive agent; beta-adrenergic antagonist; serotonergic antagonist; vasodilator agent
pioglitazone	[no description available]	medium	4	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
praziquantel	[no description available]	medium	3	isoquinolines
primidone	[no description available]	medium	4	pyrimidone	anticonvulsant; environmental contaminant; xenobiotic
probenecid	[no description available]	medium	4	benzoic acids; sulfonamide	uricosuric drug
probucol	[no description available]	medium	2	dithioketal; polyphenol	anti-inflammatory drug; anticholesteremic drug; antilipemic drug; antioxidant; cardiovascular drug
propofol	[no description available]	medium	3	phenols	anticonvulsant; antiemetic; intravenous anaesthetic; radical scavenger; sedative
propranolol	[no description available]	medium	4	naphthalenes; propanolamine; secondary amine	anti-arrhythmia drug; antihypertensive agent; anxiolytic drug; beta-adrenergic antagonist; environmental contaminant; human blood serum metabolite; vasodilator agent; xenobiotic
pyrimethamine	[no description available]	medium	3	aminopyrimidine; monochlorobenzenes	antimalarial; antiprotozoal drug; EC 1.5.1.3 (dihydrofolate reductase) inhibitor
raloxifene	[no description available]	medium	3	1-benzothiophenes; aromatic ketone; N-oxyethylpiperidine; phenols	bone density conservation agent; estrogen antagonist; estrogen receptor modulator
ranitidine	[no description available]	medium	3	aralkylamine
riluzole	[no description available]	medium	3	benzothiazoles
risperidone	[no description available]	medium	3	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
sulfabenzamide	[no description available]	medium	2	benzenes; sulfonamide antibiotic; sulfonamide	antibacterial drug; antimicrobial drug
sulfamethizole	[no description available]	medium	4	sulfonamide antibiotic; sulfonamide; thiadiazoles	antiinfective agent; antimicrobial agent; drug allergen; EC 2.5.1.15 (dihydropteroate synthase) inhibitor
sulfanilamide	[no description available]	medium	2	substituted aniline; sulfonamide antibiotic; sulfonamide	antibacterial agent; drug allergen; EC 4.2.1.1 (carbonic anhydrase) inhibitor
sulfasalazine	[no description available]	medium	3
sulfinpyrazone	[no description available]	medium	2	pyrazolidines; sulfoxide	uricosuric drug
sumatriptan	[no description available]	medium	3	sulfonamide; tryptamines	serotonergic agonist; vasoconstrictor agent
gatifloxacin	[no description available]	medium	2	N-arylpiperazine; organofluorine compound; quinolinemonocarboxylic acid; quinolone antibiotic; quinolone	antiinfective agent; antimicrobial agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor
terfenadine	[no description available]	medium	2	diarylmethane
ticlopidine	[no description available]	medium	4	monochlorobenzenes; thienopyridine	anticoagulant; fibrin modulating drug; hematologic agent; P2Y12 receptor antagonist; platelet aggregation inhibitor
tolazamide	[no description available]	medium	3	N-sulfonylurea	hypoglycemic agent; potassium channel blocker
tolbutamide	[no description available]	medium	4	N-sulfonylurea	human metabolite; hypoglycemic agent; insulin secretagogue; potassium channel blocker
trifluoperazine	[no description available]	medium	4	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
trimethadione	[no description available]	medium	3	oxazolidinone	anticonvulsant; geroprotector
trimethoprim	[no description available]	medium	3	aminopyrimidine; methoxybenzenes	antibacterial drug; diuretic; drug allergen; EC 1.5.1.3 (dihydrofolate reductase) inhibitor; environmental contaminant; xenobiotic
troglitazone	[no description available]	medium	4	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
pirinixic acid	[no description available]	medium	1	aryl sulfide; organochlorine compound; pyrimidines
ici 204,219	[no description available]	medium	4	carbamate ester; indoles; N-sulfonylcarboxamide	anti-asthmatic agent; leukotriene antagonist
zolpidem	[no description available]	medium	3	imidazopyridine	central nervous system depressant; GABA agonist; sedative
zomepirac	[no description available]	high	3	aromatic ketone; monocarboxylic acid; monochlorobenzenes; pyrroles	cardiovascular drug; non-steroidal anti-inflammatory drug
oxyphenonium	[no description available]	medium	2	acylcholine
cephaloridine	[no description available]	medium	2	beta-lactam antibiotic allergen; cephalosporin; semisynthetic derivative	antibacterial drug
sorbitol	[no description available]	medium	3	glucitol	cathartic; Escherichia coli metabolite; food humectant; human metabolite; laxative; metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite; sweetening agent
floxuridine	[no description available]	medium	2	nucleoside analogue; organofluorine compound; pyrimidine 2'-deoxyribonucleoside	antimetabolite; antineoplastic agent; antiviral drug; radiosensitizing agent
isoproterenol hydrochloride	[no description available]	medium	2	catechols
spironolactone	[no description available]	medium	4	3-oxo-Delta(4) steroid; oxaspiro compound; steroid lactone; thioester	aldosterone antagonist; antihypertensive agent; diuretic; environmental contaminant; xenobiotic
prednisone	[no description available]	medium	3	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
estrone	[no description available]	medium	3	17-oxo steroid; 3-hydroxy steroid; phenolic steroid; phenols	antineoplastic agent; bone density conservation agent; estrogen; human metabolite; mouse metabolite
promazine hydrochloride	[no description available]	medium	2	hydrochloride
2-acetylaminofluorene	[no description available]	medium	1	2-acetamidofluorenes	antimitotic; carcinogenic agent; epitope; mutagen
idoxuridine	[no description available]	medium	2	organoiodine compound; pyrimidine 2'-deoxyribonucleoside	antiviral drug; DNA synthesis inhibitor
pilocarpine	[no description available]	medium	3	pilocarpine	antiglaucoma drug
triiodothyronine	[no description available]	medium	4	2-halophenol; amino acid zwitterion; iodophenol; iodothyronine	human metabolite; mouse metabolite; thyroid hormone
isonicotinic acid	[no description available]	medium	1	pyridinemonocarboxylic acid	algal metabolite; human metabolite
carbon tetrachloride	[no description available]	medium	2	chlorocarbon; chloromethanes	hepatotoxic agent; refrigerant
physostigmine	[no description available]	medium	3	carbamate ester; indole alkaloid	antidote to curare poisoning; EC 3.1.1.8 (cholinesterase) inhibitor; miotic
ethinyl estradiol	[no description available]	medium	2	17-hydroxy steroid; 3-hydroxy steroid; terminal acetylenic compound	xenoestrogen
promethazine hydrochloride	[no description available]	medium	2	hydrochloride	anti-allergic agent; anticoronaviral agent; antiemetic; antipruritic drug; geroprotector; H1-receptor antagonist; local anaesthetic; sedative
levodopa	[no description available]	medium	2	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
acetylcholine chloride	[no description available]	medium	3	quaternary ammonium salt
methoxamine hydrochloride	[no description available]	medium	2	dimethoxybenzene
dimethylnitrosamine	[no description available]	medium	2	nitrosamine	geroprotector; mutagen
lactose	[no description available]	medium	2	lactose
primaquine phosphate	[no description available]	medium	2
colchicine	[no description available]	medium	4	alkaloid; colchicine	anti-inflammatory agent; gout suppressant; mutagen
gallamine triethiodide	[no description available]	medium	2
uracil mustard	[no description available]	medium	2	aminouracil; nitrogen mustard
chloroform	[no description available]	medium	2	chloromethanes; one-carbon compound	carcinogenic agent; central nervous system drug; inhalation anaesthetic; non-polar solvent; refrigerant
dimethylformamide	[no description available]	medium	1	formamides; volatile organic compound	geroprotector; hepatotoxic agent; polar aprotic solvent
norethindrone	[no description available]	medium	2	17beta-hydroxy steroid; 3-oxo-Delta(4) steroid; terminal acetylenic compound; tertiary alcohol	progestin; synthetic oral contraceptive
medroxyprogesterone acetate	[no description available]	medium	2	20-oxo steroid; 3-oxo-Delta(4) steroid; acetate ester; corticosteroid; steroid ester	adjuvant; androgen; antineoplastic agent; antioxidant; female contraceptive drug; inhibitor; progestin; synthetic oral contraceptive
mestranol	[no description available]	medium	2	17beta-hydroxy steroid; aromatic ether; terminal acetylenic compound	prodrug; xenoestrogen
arginine	[no description available]	medium	3	arginine; glutamine family amino acid; L-alpha-amino acid; proteinogenic amino acid	biomarker; Escherichia coli metabolite; micronutrient; mouse metabolite; nutraceutical
tromethamine	[no description available]	medium	3	primary amino compound; triol	buffer
trichloroethylene	[no description available]	medium	2	chloroethenes	inhalation anaesthetic; mouse metabolite
cyclizine	[no description available]	medium	2	N-alkylpiperazine	antiemetic; central nervous system depressant; cholinergic antagonist; H1-receptor antagonist; local anaesthetic
rotenone	[no description available]	medium	2	organic heteropentacyclic compound; rotenones	antineoplastic agent; metabolite; mitochondrial NADH:ubiquinone reductase inhibitor; phytogenic insecticide; piscicide; toxin
isosorbide dinitrate	[no description available]	medium	3	glucitol derivative; nitrate ester	nitric oxide donor; vasodilator agent
hexachlorobutadiene	[no description available]	medium	1	organochlorine compound
phenothiazine	[no description available]	medium	2	phenothiazine	ferroptosis inhibitor; plant metabolite; radical scavenger
2-bromophenol	[no description available]	medium	2	bromophenol	marine metabolite
3-dinitrobenzene	[no description available]	medium	1	dinitrobenzene	neurotoxin
pyridostigmine bromide	[no description available]	medium	2	pyridinium salt
4,4'-diaminodiphenylmethane	[no description available]	medium	2	aromatic amine	allergen; carcinogenic agent
phenylisothiocyanate	[no description available]	medium	2	isothiocyanate	allergen; reagent
4-bromophenol	[no description available]	medium	2	bromophenol	human urinary metabolite; human xenobiotic metabolite; marine metabolite; mouse metabolite; persistent organic pollutant; rat metabolite
2-bromoethylamine	[no description available]	medium	2
allyl alcohol	[no description available]	medium	2	primary allylic alcohol; propenol	antibacterial agent; fungicide; herbicide; insecticide; plant metabolite
bromobenzene	[no description available]	medium	2	bromoarene; bromobenzenes; volatile organic compound	hepatotoxic agent; mouse metabolite; non-polar solvent
imipramine hydrochloride	[no description available]	medium	2	hydrochloride	antidepressant
mephobarbital	[no description available]	medium	2	barbiturates	anticonvulsant
edrophonium chloride	[no description available]	medium	2	chloride salt; quaternary ammonium salt	antidote; diagnostic agent; EC 3.1.1.8 (cholinesterase) inhibitor
di-n-pentyl phthalate	[no description available]	medium	2	diester; phthalate ester	plasticiser
cinchophen	[no description available]	medium	4	quinolines
phenazopyridine hydrochloride	[no description available]	medium	2	hydrochloride	carcinogenic agent; local anaesthetic; non-narcotic analgesic
tetrracaine hydrochloride	[no description available]	medium	2	benzoate ester
diphenhydramine hydrochloride	[no description available]	medium	2	hydrochloride; organoammonium salt	anti-allergic agent; antiemetic; antiparkinson drug; antipruritic drug; H1-receptor antagonist; local anaesthetic; muscarinic antagonist; sedative
tripelennamine hydrochloride	[no description available]	medium	2
ethynodiol diacetate	[no description available]	medium	2	steroid ester; terminal acetylenic compound	contraceptive drug; estrogen receptor modulator; synthetic oral contraceptive
hydrazine	[no description available]	medium	2	azane; hydrazines	EC 4.3.1.10 (serine-sulfate ammonia-lyase) inhibitor
monocrotaline	[no description available]	medium	2	pyrrolizidine alkaloid
azacitidine	[no description available]	medium	3	N-glycosyl-1,3,5-triazine; nucleoside analogue	antineoplastic agent
pseudoephedrine hydrochloride	[no description available]	medium	2	hydrochloride	plant metabolite
procarbazine hydrochloride	[no description available]	medium	2	hydrochloride	antineoplastic agent
betamethasone	[no description available]	medium	2	11beta-hydroxy steroid; 17alpha-hydroxy steroid; 20-oxo steroid; 21-hydroxy steroid; 3-oxo-Delta(1),Delta(4)-steroid; fluorinated steroid; glucocorticoid; primary alpha-hydroxy ketone; tertiary alpha-hydroxy ketone	anti-asthmatic agent; anti-inflammatory drug; immunosuppressive agent
cyproterone acetate	[no description available]	medium	2	20-oxo steroid; 3-oxo-Delta(4) steroid; acetate ester; chlorinated steroid; steroid ester	androgen antagonist; geroprotector; progestin
lithocholic acid	[no description available]	medium	2	bile acid; C24-steroid; monohydroxy-5beta-cholanic acid	geroprotector; human metabolite; mouse metabolite
chenodeoxycholic acid	[no description available]	medium	3	bile acid; C24-steroid; dihydroxy-5beta-cholanic acid	human metabolite; mouse metabolite
amitriptyline hydrochloride	[no description available]	medium	2	organic tricyclic compound
1-naphthylisothiocyanate	[no description available]	medium	2	isothiocyanate	insecticide
isoxsuprine hydrochloride	[no description available]	medium	2	alkylbenzene
betaine hydrochloride	[no description available]	medium	2
acetylcysteine	[no description available]	medium	3	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
3-hydroxyacetanilide	[no description available]	medium	2	acetamides; phenols	non-narcotic analgesic
methoxyacetic acid	[no description available]	medium	2	ether; monocarboxylic acid	antineoplastic agent; apoptosis inducer; human xenobiotic metabolite; mutagen
erythromycin	[no description available]	medium	4	cyclic ketone; erythromycin
cyproheptadine hydrochloride (anhydrous)	[no description available]	medium	2	hydrochloride
vancomycin	[no description available]	medium	4	glycopeptide	antibacterial drug; antimicrobial agent; bacterial metabolite
pregnenolone carbonitrile	[no description available]	medium	1	aliphatic nitrile
2,3,7,8-tetrachlorodibenzodioxine	[no description available]	medium	1	polychlorinated dibenzodioxine
paraquat	[no description available]	medium	2	organic cation	geroprotector; herbicide
pimozide	[no description available]	medium	3	benzimidazoles; heteroarylpiperidine; organofluorine compound	antidyskinesia agent; dopaminergic antagonist; first generation antipsychotic; H1-receptor antagonist; serotonergic antagonist
stavudine	[no description available]	medium	4	dihydrofuran; nucleoside analogue; organic molecular entity	antimetabolite; antiviral agent; EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor
streptomycin	[no description available]	medium	4	antibiotic antifungal drug; antibiotic fungicide; streptomycins	antibacterial drug; antifungal agrochemical; antimicrobial agent; antimicrobial drug; bacterial metabolite; protein synthesis inhibitor
clonidine hydrochloride	[no description available]	medium	2	dichlorobenzene
cladribine	[no description available]	medium	3	organochlorine compound; purine 2'-deoxyribonucleoside	antineoplastic agent; immunosuppressive agent
ethylene dimethanesulfonate	[no description available]	medium	2
mexiletine hydrochloride	[no description available]	medium	2	hydrochloride	anti-arrhythmia drug
beclomethasone dipropionate	[no description available]	medium	2	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
vidarabine	[no description available]	medium	2	beta-D-arabinoside; purine nucleoside	antineoplastic agent; bacterial metabolite; nucleoside antibiotic
metoclopramide hydrochloride	[no description available]	medium	2
zalcitabine	[no description available]	medium	3	pyrimidine 2',3'-dideoxyribonucleoside	antimetabolite; antiviral drug; HIV-1 reverse transcriptase inhibitor
carbendazim	[no description available]	medium	2	benzimidazole fungicide; benzimidazoles; benzimidazolylcarbamate fungicide; carbamate ester	antifungal agrochemical; antinematodal drug; metabolite; microtubule-destabilising agent
ethionine	[no description available]	medium	2	S-ethylhomocysteine	antimetabolite; carcinogenic agent
danazol	[no description available]	medium	4	17beta-hydroxy steroid; terminal acetylenic compound	anti-estrogen; estrogen antagonist; geroprotector
disopyramide phosphate	[no description available]	medium	2	organoammonium phosphate
ursodeoxycholic acid	[no description available]	medium	3	bile acid; C24-steroid; dihydroxy-5beta-cholanic acid	human metabolite; mouse metabolite
butylated hydroxytoluene	[no description available]	medium	2	phenols	antioxidant; ferroptosis inhibitor; food additive; geroprotector
amoxicillin	[no description available]	medium	4	penicillin allergen; penicillin	antibacterial drug
moricizine hydrochloride	[no description available]	medium	2	hydrochloride	anti-arrhythmia drug
zidovudine	[no description available]	medium	4	azide; pyrimidine 2',3'-dideoxyribonucleoside	antimetabolite; antiviral drug; HIV-1 reverse transcriptase inhibitor
pirprofen	[no description available]	medium	4	pyrroline
serentil	[no description available]	medium	2	organosulfonate salt	dopaminergic antagonist; first generation antipsychotic
tobramycin	[no description available]	medium	2	amino cyclitol glycoside	antibacterial agent; antimicrobial agent; toxin
paclitaxel	[no description available]	medium	3	taxane diterpenoid; tetracyclic diterpenoid	antineoplastic agent; human metabolite; metabolite; microtubule-stabilising agent
etoposide	[no description available]	medium	3	beta-D-glucoside; furonaphthodioxole; organic heterotetracyclic compound	antineoplastic agent; DNA synthesis inhibitor
propafenone hydrochloride	[no description available]	medium	2	hydrochloride	anti-arrhythmia drug
ribavirin	[no description available]	medium	4	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
carbidopa	[no description available]	medium	3	catechols; hydrate; hydrazines; monocarboxylic acid	antidyskinesia agent; antiparkinson drug; dopaminergic agent; EC 4.1.1.28 (aromatic-L-amino-acid decarboxylase) inhibitor
cephradine	[no description available]	medium	3	beta-lactam antibiotic allergen; cephalosporin	antibacterial drug
ticrynafen	[no description available]	high	4	aromatic ether; aromatic ketone; dichlorobenzene; monocarboxylic acid; thiophenes	antihypertensive agent; hepatotoxic agent; loop diuretic
methyldopa	[no description available]	medium	4	L-tyrosine derivative; non-proteinogenic L-alpha-amino acid	alpha-adrenergic agonist; antihypertensive agent; hapten; peripheral nervous system drug; sympatholytic agent
bezafibrate	[no description available]	medium	2	aromatic ether; monocarboxylic acid amide; monocarboxylic acid; monochlorobenzenes	antilipemic drug; environmental contaminant; geroprotector; xenobiotic
sq-11725	[no description available]	medium	2
nonachlazine	[no description available]	medium	1
benoxaprofen	[no description available]	high	5	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
permethrin	[no description available]	medium	2	cyclopropanecarboxylate ester; cyclopropanes	agrochemical; ectoparasiticide; pyrethroid ester acaricide; pyrethroid ester insecticide; scabicide
flecainide acetate	[no description available]	medium	2	acetate salt	anti-arrhythmia drug
nicardipine hydrochloride	[no description available]	medium	2	dihydropyridine	geroprotector
epirubicin	[no description available]	medium	3	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
indacrinone	[no description available]	medium	2
paroxetine	[no description available]	medium	4	aromatic ether; benzodioxoles; organofluorine compound; piperidines	antidepressant; anxiolytic drug; hepatotoxic agent; P450 inhibitor; serotonin uptake inhibitor
captopril	[no description available]	medium	4	alkanethiol; L-proline derivative; N-acylpyrrolidine; pyrrolidinemonocarboxylic acid	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor
butoconazole nitrate	[no description available]	medium	2	aryl sulfide; conazole antifungal drug; imidazole antifungal drug; imidazoles; organic nitrate salt
cefadroxil anhydrous	[no description available]	medium	3	cephalosporin	antibacterial drug
fialuridine	[no description available]	medium	4
mitoxantrone hydrochloride	[no description available]	medium	2	hydrochloride	antineoplastic agent
cefotetan	[no description available]	medium	3
bambuterol	[no description available]	medium	2	carbamate ester; phenylethanolamines	anti-asthmatic drug; beta-adrenergic agonist; bronchodilator agent; EC 3.1.1.7 (acetylcholinesterase) inhibitor; prodrug; sympathomimetic agent; tocolytic agent
atomoxetine	[no description available]	medium	3	aromatic ether; secondary amino compound; toluenes	adrenergic uptake inhibitor; antidepressant; environmental contaminant; xenobiotic
quinapril	[no description available]	medium	3	dicarboxylic acid monoester; ethyl ester; isoquinolines; tertiary carboxamide	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; prodrug
alpidem	[no description available]	medium	4	imidazoles
temafloxacin	[no description available]	medium	2	amino acid; monocarboxylic acid; N-arylpiperazine; organofluorine compound; quinolone antibiotic; quinolone; secondary amino compound; tertiary amino compound
clinafloxacin	[no description available]	medium	2	quinolines
zileuton	[no description available]	medium	4	1-benzothiophenes; ureas	anti-asthmatic drug; EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor; ferroptosis inhibitor; leukotriene antagonist; non-steroidal anti-inflammatory drug
mibefradil	[no description available]	medium	2	tetralins	T-type calcium channel blocker
bromfenac	[no description available]	medium	5	aromatic amino acid; benzophenones; organobromine compound; substituted aniline	non-narcotic analgesic; non-steroidal anti-inflammatory drug
lamivudine	[no description available]	medium	4	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
valsartan	[no description available]	medium	3	biphenylyltetrazole; monocarboxylic acid amide; monocarboxylic acid	angiotensin receptor antagonist; antihypertensive agent; environmental contaminant; xenobiotic
tasosartan	[no description available]	medium	4	biphenyls
saquinavir monomethanesulfonate	[no description available]	medium	2	organic molecular entity
adenosine	[no description available]	medium	3	adenosines; purines D-ribonucleoside	analgesic; anti-arrhythmia drug; fundamental metabolite; human metabolite; vasodilator agent
allyl formate	[no description available]	medium	2
desferrioxamine b mesylate	[no description available]	medium	2	methanesulfonate salt	antidote; ferroptosis inhibitor; iron chelator
bupropion hydrochloride	[no description available]	medium	2	aromatic ketone
trazodone hydrochloride	[no description available]	medium	2	hydrochloride	adrenergic antagonist; antidepressant; H1-receptor antagonist; sedative; serotonin uptake inhibitor
trovafloxacin	[no description available]	medium	4
verapamil hydrochloride	[no description available]	medium	2
ciprofloxacin hydrochloride anhydrous	[no description available]	medium	2	hydrochloride	antibacterial drug; antiinfective agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; topoisomerase IV inhibitor
amantadine hydrochloride	[no description available]	medium	2	hydrochloride	antiviral agent; dopamine agonist; NMDA receptor antagonist
dobutamine hydrochloride	[no description available]	medium	2	hydrochloride	beta-adrenergic agonist; cardiotonic drug; sympathomimetic agent
iopamidol	[no description available]	medium	2	benzenedicarboxamide; organoiodine compound; pentol	environmental contaminant; radioopaque medium; xenobiotic
sulconazole, mononitrate, (+-)-isomer	[no description available]	medium	2	conazole antifungal drug; imidazole antifungal drug; organic nitrate salt
telmisartan	[no description available]	medium	3	benzimidazoles; biphenyls; carboxybiphenyl	angiotensin receptor antagonist; antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; environmental contaminant; xenobiotic
trimethobenzamide monohydrochloride	[no description available]	medium	2
amiloride hydrochloride	[no description available]	medium	2	hydrate	diuretic; sodium channel blocker
econazole nitrate	[no description available]	medium	2
sertraline	[no description available]	medium	4	dichlorobenzene; secondary amino compound; tetralins	antidepressant; serotonin uptake inhibitor
lomefloxacin hydrochloride	[no description available]	medium	2	hydrochloride	antimicrobial agent; antitubercular agent; photosensitizing agent
flunoxaprofen	[no description available]	high	2	1,3-benzoxazoles; monocarboxylic acid; organofluorine compound	antirheumatic drug; hepatotoxic agent; non-steroidal anti-inflammatory drug; protein kinase C agonist
tianeptine	[no description available]	medium	2	dibenzothiazepine; monocarboxylic acid; organochlorine compound
loperamide hydrochloride	[no description available]	medium	2	hydrochloride	anticoronaviral agent; antidiarrhoeal drug; mu-opioid receptor agonist
grepafloxacin	[no description available]	medium	2	fluoroquinolone antibiotic; quinolines; quinolone antibiotic
2-naphthylisothiocyanate	[no description available]	medium	2
rosiglitazone	[no description available]	medium	3	aminopyridine; thiazolidinediones	EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor; ferroptosis inhibitor; insulin-sensitizing drug
chloroquine diphosphate	[no description available]	medium	2
orphenadrine citrate	[no description available]	medium	2	citrate salt	H1-receptor antagonist; muscarinic antagonist; muscle relaxant; NMDA receptor antagonist; parasympatholytic
ketorolac tromethamine	[no description available]	medium	2	organoammonium salt	analgesic; cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor
clarithromycin	[no description available]	medium	3	macrolide antibiotic	antibacterial drug; environmental contaminant; protein synthesis inhibitor; xenobiotic
n-(3,5-dichlorophenyl)succinimide	[no description available]	medium	2	pyrrolidines
phentolamine mesylate	[no description available]	medium	2
oxybutynin hydrochloride	[no description available]	medium	2	hydrochloride
1-cyano-2-hydroxy-3-butene	[no description available]	medium	1	secondary alcohol
cordium	[no description available]	medium	2	hydrate; hydrochloride
bosentan anhydrous	[no description available]	medium	4	primary alcohol; pyrimidines; sulfonamide	antihypertensive agent; endothelin receptor antagonist
methotrexate	[no description available]	medium	4	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
dilevalol	[no description available]	medium	1	2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide
nsc-141549	[no description available]	medium	2
levofloxacin	[no description available]	medium	3	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
naproxen	[no description available]	high	4	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
biotin	[no description available]	medium	2	biotins; vitamin B7	coenzyme; cofactor; Escherichia coli metabolite; fundamental metabolite; human metabolite; mouse metabolite; nutraceutical; prosthetic group; Saccharomyces cerevisiae metabolite
aflatoxin b1	[no description available]	medium	2	aflatoxin; aromatic ether; aromatic ketone	carcinogenic agent; human metabolite
troleandomycin	[no description available]	medium	2	acetate ester; epoxide; macrolide antibiotic; monosaccharide derivative; polyketide; semisynthetic derivative	EC 1.14.13.97 (taurochenodeoxycholate 6alpha-hydroxylase) inhibitor; xenobiotic
fludrocortisone acetate	[no description available]	medium	2	11beta-hydroxy steroid; 17alpha-hydroxy steroid; 20-oxo steroid; 3-oxo-Delta(4) steroid; acetate ester; fluorinated steroid; mineralocorticoid; tertiary alpha-hydroxy ketone
vincristine sulfate	[no description available]	medium	2	organic sulfate salt	antineoplastic agent; geroprotector
acivicin	[no description available]	medium	2	isoxazoles; non-proteinogenic L-alpha-amino acid; organochlorine compound	antileishmanial agent; antimetabolite; antimicrobial agent; antineoplastic agent; EC 2.3.2.2 (gamma-glutamyltransferase) inhibitor; glutamine antagonist; metabolite
ritonavir	[no description available]	medium	4	1,3-thiazoles; carbamate ester; carboxamide; L-valine derivative; ureas	antiviral drug; environmental contaminant; HIV protease inhibitor; xenobiotic
glucosamine	[no description available]	medium	2	D-glucosamine	Escherichia coli metabolite; geroprotector; mouse metabolite
puromycin	[no description available]	medium	2	puromycins	antiinfective agent; antimicrobial agent; antineoplastic agent; EC 3.4.11.14 (cytosol alanyl aminopeptidase) inhibitor; EC 3.4.14.2 (dipeptidyl-peptidase II) inhibitor; nucleoside antibiotic; protein synthesis inhibitor
(+)-limonene	[no description available]	medium	2	limonene	plant metabolite
quinidine	[no description available]	medium	3	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
griseofulvin	[no description available]	medium	4	1-benzofurans; antibiotic antifungal drug; benzofuran antifungal drug; organochlorine compound; oxaspiro compound	antibacterial agent; Penicillium metabolite
cefoxitin	[no description available]	medium	3	beta-lactam antibiotic allergen; cephalosporin; cephamycin; semisynthetic derivative	antibacterial drug
moxalactam disodium	[no description available]	medium	2
abacavir	[no description available]	medium	4	2,6-diaminopurines	antiviral drug; drug allergen; HIV-1 reverse transcriptase inhibitor
mometasone furoate	[no description available]	medium	2	11beta-hydroxy steroid; 2-furoate ester; 20-oxo steroid; 3-oxo-Delta(1),Delta(4)-steroid; organochlorine compound; steroid ester	anti-allergic agent; anti-inflammatory drug
nortriptyline hydrochloride	[no description available]	medium	2	organic tricyclic compound	geroprotector
erythromycin estolate	[no description available]	medium	2	aminoglycoside sulfate salt; erythromycin derivative	enzyme inhibitor
kanamycin sulfate	[no description available]	medium	2	aminoglycoside sulfate salt	antibacterial drug; geroprotector
paromomycin sulfate	[no description available]	medium	2
chloramphenicol palmitate	[no description available]	medium	2	hexadecanoate ester
calcium pantothenate	[no description available]	medium	2	polymer
doxorubicin hydrochloride	[no description available]	medium	2	anthracycline
maleic acid	[no description available]	medium	2	butenedioic acid	algal metabolite; mouse metabolite; plant metabolite
tretinoin	[no description available]	medium	3	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
cyanoginosin lr	[no description available]	medium	2	microcystin	bacterial metabolite; EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor; environmental contaminant; xenobiotic
cerivastatin	[no description available]	medium	2	dihydroxy monocarboxylic acid; pyridines; statin (synthetic)
zithromax	[no description available]	medium	3	macrolide antibiotic	antibacterial drug; environmental contaminant; xenobiotic
drf 2725	[no description available]	medium	2
dactinomycin	[no description available]	medium	3	actinomycin	mutagen
azaserine	[no description available]	medium	2	carboxylic ester; diazo compound; L-serine derivative; non-proteinogenic L-alpha-amino acid	antifungal agent; antimetabolite; antimicrobial agent; antineoplastic agent; glutamine antagonist; immunosuppressive agent; metabolite
sodium bicarbonate	[no description available]	medium	2	one-carbon compound; organic sodium salt	antacid; food anticaking agent
arsenic trioxide	[no description available]	medium	3	arsenic oxide	antineoplastic agent; insecticide
idarubicin hydrochloride	[no description available]	medium	2	anthracycline
carbenoxolone sodium	[no description available]	medium	2	triterpenoid
mercaptopurine	[no description available]	medium	4	aryl thiol; purines; thiocarbonyl compound	anticoronaviral agent; antimetabolite; antineoplastic agent
thiothixene	[no description available]	medium	3	N-methylpiperazine	anticoronaviral agent
methimazole	[no description available]	medium	4	1,3-dihydroimidazole-2-thiones	antithyroid drug
sulindac	[no description available]	high	5	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
capsaicin	[no description available]	medium	2	capsaicinoid	non-narcotic analgesic; TRPV1 agonist; voltage-gated sodium channel blocker
thioguanine anhydrous	[no description available]	medium	4	2-aminopurines	anticoronaviral agent; antimetabolite; antineoplastic agent
(1R,2S)-tranylcypromine hydrochloride	[no description available]	medium	2	hydrochloride
thioacetamide	[no description available]	medium	2	thiocarboxamide	hepatotoxic agent
digoxin	[no description available]	medium	4	cardenolide glycoside; steroid saponin	anti-arrhythmia drug; cardiotonic drug; EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor; epitope
streptozocin	[no description available]	medium	4
tamoxifen	[no description available]	medium	4	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
hmr 3647	[no description available]	medium	3
quinine	[no description available]	medium	3	cinchona alkaloid	antimalarial; muscle relaxant; non-narcotic analgesic
tolcapone	[no description available]	medium	4	2-nitrophenols; benzophenones; catechols	antiparkinson drug; EC 2.1.1.6 (catechol O-methyltransferase) inhibitor
retinol palmitate	[no description available]	medium	2	all-trans-retinyl ester; retinyl palmitate	antioxidant; Escherichia coli metabolite; human xenobiotic metabolite
vitamin d 2	[no description available]	medium	4	hydroxy seco-steroid; seco-ergostane; vitamin D	bone density conservation agent; nutraceutical; plant metabolite; rodenticide
amphotericin b	[no description available]	medium	3	antibiotic antifungal drug; macrolide antibiotic; polyene antibiotic	antiamoebic agent; antiprotozoal drug; bacterial metabolite
eprosartan	[no description available]	medium	3	dicarboxylic acid; imidazoles; thiophenes	angiotensin receptor antagonist; antihypertensive agent; environmental contaminant; xenobiotic
montelukast	[no description available]	medium	4	aliphatic sulfide; monocarboxylic acid; quinolines	anti-arrhythmia drug; anti-asthmatic drug; leukotriene antagonist
timolol maleate	[no description available]	medium	2	maleate salt	anti-arrhythmia drug; antiglaucoma drug; antihypertensive agent; beta-adrenergic antagonist
brompheniramine maleate	[no description available]	medium	2	maleate salt	anti-allergic agent
chlorpheniramine maleate	[no description available]	medium	2	organic molecular entity
clemastine fumarate	[no description available]	medium	2	fumarate salt	anti-allergic agent; antipruritic drug; H1-receptor antagonist; muscarinic antagonist
methylergonovine maleate	[no description available]	medium	2	ergoline alkaloid	geroprotector
entacapone	[no description available]	medium	3	2-nitrophenols; catechols; monocarboxylic acid amide; nitrile	antidyskinesia agent; antiparkinson drug; central nervous system drug; EC 2.1.1.6 (catechol O-methyltransferase) inhibitor
estradiol-17 beta-glucuronide	[no description available]	medium	2	3-hydroxy steroid; steroid glucosiduronic acid
isotretinoin	[no description available]	medium	4	retinoic acid	antineoplastic agent; keratolytic drug; teratogenic agent
cis-flupenthixol dihydrochloride	[no description available]	medium	1	hydrochloride	geroprotector
cyclosporine	[no description available]	medium	4	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
phenoxybenzamine hydrochloride	[no description available]	medium	2	organic molecular entity
acitretin	[no description available]	medium	4	acitretin; alpha,beta-unsaturated monocarboxylic acid; retinoid	keratolytic drug
ly 163892	[no description available]	medium	3	carbacephem; zwitterion	antibacterial drug; antimicrobial agent
nalmefene	[no description available]	medium	2	morphinane alkaloid
furazolidone	[no description available]	medium	2
fluvoxamine	[no description available]	medium	3	(trifluoromethyl)benzenes; 5-methoxyvalerophenone O-(2-aminoethyl)oxime	antidepressant; anxiolytic drug; serotonin uptake inhibitor
octylmethoxycinnamate	[no description available]	medium	2	cinnamate ester
naltrexone	[no description available]	medium	4	cyclopropanes; morphinane-like compound; organic heteropentacyclic compound	antidote to opioid poisoning; central nervous system depressant; environmental contaminant; mu-opioid receptor antagonist; xenobiotic
lisinopril	[no description available]	medium	3	dipeptide	EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor
benazepril	[no description available]	medium	3	benzazepine; dicarboxylic acid monoester; ethyl ester; lactam	EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; prodrug
vinblastine sulfate	[no description available]	medium	2
trientine hydrochloride	[no description available]	medium	3
dextromethorphan hydrobromide	[no description available]	medium	2	hydrate; hydrobromide
ceftazidime	[no description available]	medium	3	cephalosporin; oxime O-ether	antibacterial drug; drug allergen; EC 2.4.1.129 (peptidoglycan glycosyltransferase) inhibitor
famotidine	[no description available]	medium	4	1,3-thiazoles; guanidines; sulfonamide	anti-ulcer drug; H2-receptor antagonist; P450 inhibitor
fenoterol	[no description available]	medium	2	hydrobromide	beta-adrenergic agonist; bronchodilator agent; sympathomimetic agent
aztreonam	[no description available]	medium	3	beta-lactam antibiotic allergen; monobactam	antibacterial drug; drug allergen; EC 2.4.1.129 (peptidoglycan glycosyltransferase) inhibitor
enclomiphene citrate	[no description available]	medium	1
diphenoxylate hydrochloride	[no description available]	medium	2	hydrochloride	antidiarrhoeal drug
ergonovine maleate	[no description available]	medium	2	maleate salt	diagnostic agent; oxytocic
dantrolene sodium	[no description available]	medium	2
nitrofurantoin	[no description available]	medium	4	imidazolidine-2,4-dione; nitrofuran antibiotic; organonitrogen heterocyclic antibiotic; organooxygen heterocyclic antibiotic	antibacterial drug; antiinfective agent; hepatotoxic agent
ursodoxicoltaurine	[no description available]	medium	1	bile acid taurine conjugate	anti-inflammatory agent; apoptosis inhibitor; bone density conservation agent; cardioprotective agent; human metabolite; neuroprotective agent
molindone hydrochloride	[no description available]	medium	2	indoles
gentamicin sulfate	[no description available]	medium	1
baci-im	[no description available]	medium	4	homodetic cyclic peptide; polypeptide; zwitterion	antibacterial agent; antimicrobial agent
cytidine diphosphate choline	[no description available]	medium	2	nucleotide-(amino alcohol)s; phosphocholines	human metabolite; mouse metabolite; neuroprotective agent; psychotropic drug; Saccharomyces cerevisiae metabolite
clindamycin hydrochloride	[no description available]	medium	2	S-glycosyl compound
quinine sulfate	[no description available]	medium	2	hydrate
cefotiam hydrochloride	[no description available]	medium	2
potassium aminobenzoate	[no description available]	medium	2
methicillin sodium	[no description available]	medium	2	organic sodium salt
nafcillin sodium	[no description available]	medium	2	organic sodium salt
penicillin g sodium	[no description available]	medium	2	organic sodium salt
cefamandole nafate	[no description available]	medium	2	organic sodium salt	antibacterial drug
cephapirin sodium	[no description available]	medium	2	cephalosporin; organic sodium salt	antibacterial drug
sodium cephalothin	[no description available]	medium	2	organic sodium salt
dicloxacillin sodium	[no description available]	medium	2	hydrate
azlocillin sodium	[no description available]	medium	2	organic sodium salt
ascorbic acid	[no description available]	medium	3	ascorbic acid; vitamin C	coenzyme; cofactor; flour treatment agent; food antioxidant; food colour retention agent; geroprotector; plant metabolite; skin lightening agent
novobiocin	[no description available]	medium	2	carbamate ester; ether; hexoside; hydroxycoumarin; monocarboxylic acid amide; monosaccharide derivative; phenols	antibacterial agent; antimicrobial agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; Escherichia coli metabolite; hepatoprotective agent
tetracycline	[no description available]	medium	4
piroxicam	[no description available]	medium	4	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
acenocoumarol	[no description available]	medium	2	C-nitro compound; hydroxycoumarin; methyl ketone	anticoagulant; EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor
isoxicam	[no description available]	medium	2	benzothiazine; isoxazoles; monocarboxylic acid amide	antirheumatic drug; non-steroidal anti-inflammatory drug
warfarin	[no description available]	medium	4	benzenes; hydroxycoumarin; methyl ketone
chlortetracycline hydrochloride	[no description available]	medium	2
methacycline monohydrochloride	[no description available]	medium	2
minocycline hydrochloride	[no description available]	medium	2
demeclocycline hydrochloride	[no description available]	medium	2
folic acid	[no description available]	medium	4	folic acids; N-acyl-amino acid	human metabolite; mouse metabolite; nutrient
rifampin	[no description available]	medium	4	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
clozapine	[no description available]	medium	4	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
dacarbazine	[no description available]	medium	4	dacarbazine
didanosine	[no description available]	medium	4	purine 2',3'-dideoxyribonucleoside	antimetabolite; antiviral drug; EC 2.4.2.1 (purine-nucleoside phosphorylase) inhibitor; geroprotector; HIV-1 reverse transcriptase inhibitor
allopurinol	[no description available]	medium	4	nucleobase analogue; organic heterobicyclic compound	antimetabolite; EC 1.17.3.2 (xanthine oxidase) inhibitor; gout suppressant; radical scavenger
citrovorum factor	[no description available]	medium	3	tetrahydrofolic acid
rifabutin	[no description available]	medium	3
4-aminophenol	[no description available]	medium	1	aminophenol	allergen; metabolite
aspirin	[no description available]	medium	4	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
celecoxib	[no description available]	medium	2	organofluorine compound; pyrazoles; sulfonamide; toluenes	cyclooxygenase 2 inhibitor; geroprotector; non-narcotic analgesic; non-steroidal anti-inflammatory drug
clomiphene	[no description available]	medium	2	tertiary amine	estrogen antagonist; estrogen receptor modulator
disulfiram	[no description available]	medium	3	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
sulfobromophthalein	[no description available]	medium	1	2-benzofurans; organobromine compound; organosulfonic acid; phenols	dye
telenzepine	[no description available]	medium	1	benzodiazepine
temozolomide	[no description available]	medium	2	imidazotetrazine; monocarboxylic acid amide; triazene derivative	alkylating agent; antineoplastic agent; prodrug
diquat	[no description available]	medium	1	organic cation	defoliant; herbicide
n-pentanoic acid	[no description available]	medium	1	short-chain fatty acid; straight-chain saturated fatty acid	plant metabolite
lovastatin	[no description available]	medium	3	delta-lactone; fatty acid ester; hexahydronaphthalenes; polyketide; statin (naturally occurring)	anticholesteremic drug; antineoplastic agent; Aspergillus metabolite; prodrug
tolrestat	[no description available]	medium	3	naphthalenes	EC 1.1.1.21 (aldehyde reductase) inhibitor
simvastatin	[no description available]	medium	3	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
diltiazem hydrochloride	[no description available]	medium	1	hydrochloride	antihypertensive agent; calcium channel blocker; vasodilator agent
gefitinib	[no description available]	medium	2	aromatic ether; monochlorobenzenes; monofluorobenzenes; morpholines; quinazolines; secondary amino compound; tertiary amino compound	antineoplastic agent; epidermal growth factor receptor antagonist
cox 189	[no description available]	high	3	amino acid; monocarboxylic acid; organochlorine compound; organofluorine compound; secondary amino compound	cyclooxygenase 2 inhibitor; non-steroidal anti-inflammatory drug
olmesartan	[no description available]	medium	1	biphenylyltetrazole	angiotensin receptor antagonist; antihypertensive agent
lapatinib	[no description available]	medium	3	furans; organochlorine compound; organofluorine compound; quinazolines	antineoplastic agent; tyrosine kinase inhibitor
taurolithocholic acid	[no description available]	medium	1	bile acid taurine conjugate; monocarboxylic acid amide	human metabolite
flupenthixol	[no description available]	medium	1	flupenthixol	dopaminergic antagonist
topiramate	[no description available]	medium	2	cyclic ketal; ketohexose derivative; sulfamate ester	anticonvulsant; sodium channel blocker
(6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid	[no description available]	medium	2	dihydroxy monocarboxylic acid; indoles; organofluorine compound
indinavir sulfate	[no description available]	medium	1	azaheterocycle sulfate salt
ximelagatran	[no description available]	medium	3	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
ampicillin sodium	[no description available]	medium	1	organic sodium salt
mobic	[no description available]	medium	3	1,3-thiazoles; benzothiazine; monocarboxylic acid amide	analgesic; antirheumatic drug; cyclooxygenase 2 inhibitor; non-steroidal anti-inflammatory drug
sudoxicam	[no description available]	medium	2
betaine	[no description available]	medium	2	amino-acid betaine; glycine derivative	fundamental metabolite
bupropion	[no description available]	medium	2	aromatic ketone; monochlorobenzenes; secondary amino compound	antidepressant; environmental contaminant; xenobiotic
ethanolamine	[no description available]	medium	1	ethanolamines; primary alcohol; primary amine	Escherichia coli metabolite; human metabolite; mouse metabolite
alaproclate	[no description available]	medium	2	alpha-amino acid ester
albuterol	[no description available]	medium	2	phenols; phenylethanolamines; secondary amino compound	beta-adrenergic agonist; bronchodilator agent; environmental contaminant; xenobiotic
alendronate	[no description available]	medium	2	1,1-bis(phosphonic acid); primary amino compound	bone density conservation agent; EC 2.5.1.1 (dimethylallyltranstransferase) inhibitor
altretamine	[no description available]	medium	2	triamino-1,3,5-triazine
amantadine	[no description available]	medium	2	adamantanes; primary aliphatic amine	analgesic; antiparkinson drug; antiviral drug; dopaminergic agent; NMDA receptor antagonist; non-narcotic analgesic
amifostine anhydrous	[no description available]	medium	2	diamine; organic thiophosphate	antioxidant; prodrug; radiation protective agent
bendazac	[no description available]	high	2	indazoles; monocarboxylic acid	non-steroidal anti-inflammatory drug; radical scavenger
bethanechol	[no description available]	medium	2	carbamate ester; quaternary ammonium ion	muscarinic agonist
biperiden	[no description available]	medium	2	piperidines; tertiary alcohol; tertiary amino compound	antidote to sarin poisoning; antidyskinesia agent; antiparkinson drug; muscarinic antagonist; parasympatholytic
bisoprolol	[no description available]	medium	2	secondary alcohol; secondary amine	anti-arrhythmia drug; antihypertensive agent; beta-adrenergic antagonist; sympatholytic agent
verapamil	[no description available]	medium	2	aromatic ether; nitrile; polyether; tertiary amino compound
carbinoxamine	[no description available]	medium	2	monochlorobenzenes; pyridines; tertiary amino compound	anti-allergic agent; antiparkinson drug; H1-receptor antagonist; muscarinic antagonist
carmustine	[no description available]	medium	1	N-nitrosoureas; organochlorine compound	alkylating agent; antineoplastic agent
chlormezanone	[no description available]	medium	2	1,3-thiazine; lactam; monochlorobenzenes; sulfone	antipsychotic agent; anxiolytic drug; muscle relaxant
chloroquine	[no description available]	medium	2	aminoquinoline; organochlorine compound; secondary amino compound; tertiary amino compound	anticoronaviral agent; antimalarial; antirheumatic drug; autophagy inhibitor; dermatologic drug
ciprofloxacin	[no description available]	medium	2	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
clonidine	[no description available]	medium	2	clonidine; imidazoline
cyclofenil	[no description available]	medium	2	organic molecular entity
deferoxamine	[no description available]	medium	2	acyclic desferrioxamine	bacterial metabolite; ferroptosis inhibitor; iron chelator; siderophore
diphenhydramine	[no description available]	medium	2	ether; tertiary amino compound	anti-allergic agent; antidyskinesia agent; antiemetic; antiparkinson drug; antipruritic drug; antitussive; H1-receptor antagonist; local anaesthetic; muscarinic antagonist; oneirogen; sedative
ethacrynic acid	[no description available]	medium	2	aromatic ether; aromatic ketone; dichlorobenzene; monocarboxylic acid	EC 2.5.1.18 (glutathione transferase) inhibitor; ion transport inhibitor; loop diuretic
etidronate	[no description available]	medium	2	1,1-bis(phosphonic acid)	antineoplastic agent; bone density conservation agent; chelator
etodolac	[no description available]	high	2	monocarboxylic acid; organic heterotricyclic compound	antipyretic; cyclooxygenase 2 inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug
fenoprofen	[no description available]	high	2	monocarboxylic acid	antipyretic; cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor; drug allergen; non-narcotic analgesic; non-steroidal anti-inflammatory drug
flavoxate	[no description available]	medium	2	carboxylic ester; flavones; piperidines; tertiary amino compound	antispasmodic drug; muscarinic antagonist; parasympatholytic
guanethidine	[no description available]	medium	2	azocanes; guanidines	adrenergic antagonist; antihypertensive agent; sympatholytic agent
haloperidol	[no description available]	medium	2	aromatic ketone; hydroxypiperidine; monochlorobenzenes; organofluorine compound; tertiary alcohol	antidyskinesia agent; antiemetic; dopaminergic antagonist; first generation antipsychotic; serotonergic antagonist
hydroxyzine	[no description available]	medium	2	hydroxyether; monochlorobenzenes; N-alkylpiperazine	anticoronaviral agent; antipruritic drug; anxiolytic drug; dermatologic drug; H1-receptor antagonist
imipramine	[no description available]	medium	2	dibenzoazepine	adrenergic uptake inhibitor; antidepressant; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor
isoproterenol	[no description available]	medium	2	catechols; secondary alcohol; secondary amino compound	beta-adrenergic agonist; bronchodilator agent; cardiotonic drug; sympathomimetic agent
ketamine	[no description available]	medium	2	cyclohexanones; monochlorobenzenes; secondary amino compound	analgesic; environmental contaminant; intravenous anaesthetic; neurotoxin; NMDA receptor antagonist; xenobiotic
ketorolac	[no description available]	high	2	amino acid; aromatic ketone; monocarboxylic acid; pyrrolizines; racemate	analgesic; cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor; non-steroidal anti-inflammatory drug
meclizine	[no description available]	medium	2	diarylmethane
metaproterenol	[no description available]	medium	2	aralkylamino compound; phenylethanolamines; resorcinols; secondary alcohol; secondary amino compound
metoprolol	[no description available]	medium	2	aromatic ether; propanolamine; secondary alcohol; secondary amino compound	antihypertensive agent; beta-adrenergic antagonist; environmental contaminant; geroprotector; xenobiotic
metyrapone	[no description available]	medium	2	aromatic ketone	antimetabolite; diagnostic agent; EC 1.14.15.4 (steroid 11beta-monooxygenase) inhibitor
mexiletine	[no description available]	medium	2	aromatic ether; primary amino compound	anti-arrhythmia drug
minoxidil	[no description available]	medium	2	dialkylarylamine; tertiary amino compound
moxisylyte	[no description available]	medium	2	monoterpenoid
nevirapine	[no description available]	medium	2	cyclopropanes; dipyridodiazepine	antiviral drug; HIV-1 reverse transcriptase inhibitor
nialamide	[no description available]	medium	2	organonitrogen compound; organooxygen compound
nizatidine	[no description available]	medium	2	1,3-thiazoles; C-nitro compound; carboxamidine; organic sulfide; tertiary amino compound	anti-ulcer drug; cholinergic drug; H2-receptor antagonist
nortriptyline	[no description available]	medium	2	organic tricyclic compound; secondary amine	adrenergic uptake inhibitor; analgesic; antidepressant; antineoplastic agent; apoptosis inducer; drug metabolite
oxybutynin	[no description available]	medium	2	acetylenic compound; carboxylic ester; racemate; tertiary alcohol; tertiary amino compound	antispasmodic drug; calcium channel blocker; local anaesthetic; muscarinic antagonist; muscle relaxant; parasympatholytic
phenobarbital	[no description available]	medium	2	barbiturates	anticonvulsant; drug allergen; excitatory amino acid antagonist; sedative
phenoxybenzamine	[no description available]	medium	2	aromatic amine
phentermine	[no description available]	medium	2	primary amine	adrenergic agent; appetite depressant; central nervous system drug; central nervous system stimulant; dopaminergic agent; sympathomimetic agent
primaquine	[no description available]	medium	2	aminoquinoline; aromatic ether; N-substituted diamine	antimalarial
procyclidine	[no description available]	medium	2	pyrrolidines; tertiary alcohol	antidyskinesia agent; antiparkinson drug; muscarinic antagonist
succinylcholine	[no description available]	medium	2	quaternary ammonium ion; succinate ester	drug allergen; muscle relaxant; neuromuscular agent
sulfamethoxazole	[no description available]	medium	1	isoxazoles; substituted aniline; sulfonamide antibiotic; sulfonamide	antibacterial agent; antiinfective agent; antimicrobial agent; 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; epitope; P450 inhibitor; xenobiotic
sulfathiazole	[no description available]	medium	2	1,3-thiazoles; substituted aniline; sulfonamide antibiotic; sulfonamide	antiinfective agent; drug allergen; EC 2.5.1.15 (dihydropteroate synthase) inhibitor; environmental contaminant; xenobiotic
2-(octylamino)-1-[4-(propan-2-ylthio)phenyl]-1-propanol	[no description available]	medium	2	alkylbenzene
tranexamic acid	[no description available]	medium	2	amino acid
trazodone	[no description available]	medium	2	monochlorobenzenes; N-alkylpiperazine; N-arylpiperazine; triazolopyridine	adrenergic antagonist; antidepressant; anxiolytic drug; H1-receptor antagonist; sedative; serotonin uptake inhibitor
venlafaxine	[no description available]	medium	2	cyclohexanols; monomethoxybenzene; tertiary alcohol; tertiary amino compound	adrenergic uptake inhibitor; analgesic; antidepressant; dopamine uptake inhibitor; environmental contaminant; serotonin uptake inhibitor; xenobiotic
mitomycin	[no description available]	medium	2	mitomycin	alkylating agent; antineoplastic agent
prednisolone	[no description available]	medium	2	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
phentolamine	[no description available]	medium	2	imidazoles; phenols; substituted aniline; tertiary amino compound	alpha-adrenergic antagonist; vasodilator agent
penicillamine	[no description available]	medium	2	non-proteinogenic alpha-amino acid; penicillamine	antirheumatic drug; chelator; copper chelator; drug allergen
oxandrolone	[no description available]	medium	2	17beta-hydroxy steroid; 3-oxo steroid; anabolic androgenic steroid; oxa-steroid	anabolic agent; androgen
kanamycin a	[no description available]	medium	2	kanamycins	bacterial metabolite
mepazine	[no description available]	medium	2	phenothiazines
mebanazine	[no description available]	medium	2	benzenes
benziodarone	[no description available]	medium	2	aromatic ketone
mannitol	[no description available]	medium	2	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
cytarabine	[no description available]	medium	2	beta-D-arabinoside; monosaccharide derivative; pyrimidine nucleoside	antimetabolite; antineoplastic agent; antiviral agent; immunosuppressive agent
benzonatate	[no description available]	medium	2	benzoate ester; secondary amino compound; substituted aniline	anaesthetic; antitussive
framycetin	[no description available]	medium	1	aminoglycoside	allergen; antibacterial drug; Escherichia coli metabolite
edrophonium bromide	[no description available]	medium	1
dihydroergotamine	[no description available]	medium	2	ergot alkaloid; semisynthetic derivative	dopamine agonist; non-narcotic analgesic; serotonergic agonist; sympatholytic agent; vasoconstrictor agent
levocarnitine	[no description available]	medium	2	carnitine	antilipemic drug; nootropic agent; nutraceutical; Saccharomyces cerevisiae metabolite; water-soluble vitamin (role)
sulfanilylurea	[no description available]	medium	2	benzenes; sulfonamide
lactulose	[no description available]	medium	2	glycosylfructose	gastrointestinal drug; laxative
isosorbide	[no description available]	medium	1	organic molecular entity
ethambutol	[no description available]	medium	2	ethanolamines; ethylenediamine derivative	antitubercular agent; environmental contaminant; xenobiotic
clomacran	[no description available]	medium	2	acridines
clemastine	[no description available]	medium	2	monochlorobenzenes; N-alkylpyrrolidine	anti-allergic agent; antipruritic drug; H1-receptor antagonist; muscarinic antagonist
cromolyn sodium	[no description available]	medium	1	organic sodium salt	anti-asthmatic drug; drug allergen
fenclozic acid	[no description available]	medium	2
laxagetten 4,4'-diacetoxydiphenylpyridylemethane	[no description available]	medium	2
alclofenac	[no description available]	high	2	aromatic ether; monocarboxylic acid; monochlorobenzenes	drug allergen; non-narcotic analgesic; non-steroidal anti-inflammatory drug
oxyphenisatin	[no description available]	medium	2	indoles
clometacin	[no description available]	medium	2	N-acylindole
amineptin	[no description available]	medium	2	amino acid; carbocyclic fatty acid; carbotricyclic compound; secondary amino compound	antidepressant; dopamine uptake inhibitor
dobutamine	[no description available]	medium	2	catecholamine; secondary amine	beta-adrenergic agonist; cardiotonic drug; sympathomimetic agent
penbutolol	[no description available]	medium	2	ethanolamines
exifone	[no description available]	medium	2	benzophenones
atracurium	[no description available]	medium	2	diester; quaternary ammonium ion	muscle relaxant; nicotinic antagonist
pravastatin	[no description available]	medium	2	3-hydroxy carboxylic acid; carbobicyclic compound; carboxylic ester; hydroxy monocarboxylic acid; secondary alcohol; statin (semi-synthetic)	anticholesteremic drug; environmental contaminant; metabolite; xenobiotic
esmolol	[no description available]	medium	2	aromatic ether; ethanolamines; methyl ester; secondary alcohol; secondary amino compound
oseltamivir	[no description available]	medium	2	acetamides; amino acid ester; cyclohexenecarboxylate ester; primary amino compound	antiviral drug; EC 3.2.1.18 (exo-alpha-sialidase) inhibitor; environmental contaminant; prodrug; xenobiotic
tilbroquinol	[no description available]	medium	2	organohalogen compound; quinolines
droxicam	[no description available]	medium	2	organic heterotricyclic compound; pyridines	cyclooxygenase 1 inhibitor; hepatotoxic agent; non-narcotic analgesic; non-steroidal anti-inflammatory drug; platelet aggregation inhibitor; prodrug
ebrotidine	[no description available]	medium	2	sulfonamide
isaxonine	[no description available]	medium	2	aminopyrimidine
fenoxypropazine	[no description available]	medium	2	aromatic ether
nitrefazole	[no description available]	medium	2	imidazoles
tamsulosin	[no description available]	medium	2	5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide	alpha-adrenergic antagonist; antineoplastic agent
docetaxel	[no description available]	medium	1	hydrate; secondary alpha-hydroxy ketone	antineoplastic agent
pralnacasan	[no description available]	medium	2
paromomycin	[no description available]	medium	2	amino cyclitol glycoside; aminoglycoside antibiotic	anthelminthic drug; antibacterial drug; antiparasitic agent; antiprotozoal drug
fiduxosin	[no description available]	medium	2
atropine	[no description available]	medium	2
deferasirox	[no description available]	medium	2	benzoic acids; monocarboxylic acid; phenols; triazoles	iron chelator
benzarone	[no description available]	medium	2	1-benzofurans
saquinavir	[no description available]	medium	2	L-asparagine derivative; quinolines	antiviral drug; HIV protease inhibitor
metyrosine	[no description available]	medium	2	L-tyrosine derivative; non-proteinogenic L-alpha-amino acid	antihypertensive agent; EC 1.14.16.2 (tyrosine 3-monooxygenase) inhibitor
acarbose	[no description available]	medium	1	amino cyclitol; glycoside
tacrolimus	[no description available]	medium	2	macrolide lactam	bacterial metabolite; immunosuppressive agent
tenofovir	[no description available]	medium	2	nucleoside analogue; phosphonic acids	antiviral drug; drug metabolite; HIV-1 reverse transcriptase inhibitor
propylthiouracil	[no description available]	medium	2	pyrimidinethione	antidote to paracetamol poisoning; antimetabolite; antioxidant; antithyroid drug; carcinogenic agent; EC 1.14.13.39 (nitric oxide synthase) inhibitor; hormone antagonist
benztropine	[no description available]	medium	2	diarylmethane
terbinafine	[no description available]	medium	2	acetylenic compound; allylamine antifungal drug; enyne; naphthalenes; tertiary amine	EC 1.14.13.132 (squalene monooxygenase) inhibitor; P450 inhibitor; sterol biosynthesis inhibitor
aplaviroc	[no description available]	medium	2
maraviroc	[no description available]	medium	2	tropane alkaloid
toremifene	[no description available]	medium	2	aromatic ether; organochlorine compound; tertiary amine	antineoplastic agent; bone density conservation agent; estrogen antagonist; estrogen receptor modulator
orlistat	[no description available]	medium	2	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
alatrofloxacin	[no description available]	medium	1
oxymetholone	[no description available]	medium	2
benzphetamine	[no description available]	medium	2	amphetamines; tertiary amine	adrenergic uptake inhibitor; appetite depressant; dopamine uptake inhibitor; sympathomimetic agent
su 11248	[no description available]	medium	2	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
indinavir sulfate	[no description available]	medium	2	dicarboxylic acid diamide; N-(2-hydroxyethyl)piperazine; piperazinecarboxamide	HIV protease inhibitor
zimeldine	[no description available]	medium	2	styrenes
enalapril	[no description available]	medium	2	dicarboxylic acid monoester; dipeptide	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; geroprotector; prodrug
pafuramidine	[no description available]	medium	2
1-methyl-d-lysergic acid butanolamide	[no description available]	medium	2	ergot alkaloid; monocarboxylic acid amide	serotonergic antagonist; sympatholytic agent; vasoconstrictor agent
dantrolene	[no description available]	medium	2
lu 208075	[no description available]	medium	2	diarylmethane
bibx 1382bs	[no description available]	medium	2	substituted aniline
chlorhexidine	[no description available]	medium	1	biguanides; monochlorobenzenes	antibacterial agent; antiinfective agent
pazopanib	[no description available]	medium	2	aminopyrimidine; indazoles; sulfonamide	angiogenesis modulating agent; antineoplastic agent; tyrosine kinase inhibitor; vascular endothelial growth factor receptor antagonist
nystatin a1	[no description available]	medium	2	nystatins
oxytetracycline, anhydrous	[no description available]	medium	2
minocycline	[no description available]	medium	2
tipranavir	[no description available]	medium	2	sulfonamide	antiviral drug; HIV protease inhibitor
acyclovir	[no description available]	medium	2	2-aminopurines; oxopurine	antimetabolite; antiviral drug
ganciclovir	[no description available]	medium	2	2-aminopurines; oxopurine	antiinfective agent; antiviral drug
amg531	[no description available]	medium	1
6-methoxy-2-naphthylacetic acid	[no description available]	high	1	methoxynaphthalene; monocarboxylic acid	drug metabolite; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; xenobiotic metabolite
tarenflurbil	[no description available]	medium	1	flurbiprofen
acebutolol	[no description available]	medium	1	aromatic amide; ethanolamines; ether; monocarboxylic acid amide; propanolamine; secondary amino compound	anti-arrhythmia drug; antihypertensive agent; beta-adrenergic antagonist; sympathomimetic agent
acetohydroxamic acid	[no description available]	medium	1	acetohydroxamic acids; carbohydroximic acid	algal metabolite; EC 3.5.1.5 (urease) inhibitor
alfuzosin	[no description available]	medium	1	monocarboxylic acid amide; quinazolines; tetrahydrofuranol	alpha-adrenergic antagonist; antihypertensive agent; antineoplastic agent
alosetron	[no description available]	medium	1	imidazoles; pyridoindole	antiemetic; gastrointestinal drug; serotonergic antagonist
alprazolam	[no description available]	medium	1	organochlorine compound; triazolobenzodiazepine	anticonvulsant; anxiolytic drug; GABA agonist; muscle relaxant; sedative; xenobiotic
ambenonium	[no description available]	medium	1	quaternary ammonium ion	EC 3.1.1.8 (cholinesterase) inhibitor
diatrizoic acid	[no description available]	medium	1	acetamides; benzoic acids; organoiodine compound	environmental contaminant; radioopaque medium; xenobiotic
p-aminohippuric acid	[no description available]	medium	1	N-acylglycine	Daphnia magna metabolite
amitriptyline	[no description available]	medium	1	carbotricyclic compound; tertiary amine	adrenergic uptake inhibitor; antidepressant; environmental contaminant; tropomyosin-related kinase B receptor agonist; xenobiotic
amlodipine	[no description available]	medium	1	dihydropyridine; ethyl ester; methyl ester; monochlorobenzenes; primary amino compound	antihypertensive agent; calcium channel blocker; vasodilator agent
anastrozole	[no description available]	medium	1	nitrile; triazoles	antineoplastic agent; EC 1.14.14.14 (aromatase) inhibitor
baclofen	[no description available]	medium	1	amino acid zwitterion; gamma-amino acid; monocarboxylic acid; monochlorobenzenes; primary amino compound	central nervous system depressant; GABA agonist; muscle relaxant
bendroflumethiazide	[no description available]	medium	1	benzothiadiazine; sulfonamide	antihypertensive agent; diuretic
betaxolol	[no description available]	medium	1	propanolamine	antihypertensive agent; beta-adrenergic antagonist; sympatholytic agent
bisacodyl	[no description available]	medium	1	diarylmethane
secbutabarbital	[no description available]	medium	1	barbiturates
carisoprodol	[no description available]	medium	1	carbamate ester	muscle relaxant
carvedilol	[no description available]	medium	1	carbazoles; secondary alcohol; secondary amino compound	alpha-adrenergic antagonist; antihypertensive agent; beta-adrenergic antagonist; cardiovascular drug; vasodilator agent
cetirizine	[no description available]	medium	1	ether; monocarboxylic acid; monochlorobenzenes; piperazines	anti-allergic agent; environmental contaminant; H1-receptor antagonist; xenobiotic
chlorambucil	[no description available]	medium	1	aromatic amine; monocarboxylic acid; nitrogen mustard; organochlorine compound; tertiary amino compound	alkylating agent; antineoplastic agent; carcinogenic agent; drug allergen; immunosuppressive agent
chlorcyclizine	[no description available]	medium	1	diarylmethane
chlordiazepoxide	[no description available]	medium	1	benzodiazepine
chlorothiazide	[no description available]	medium	1	benzothiadiazine	antihypertensive agent; diuretic
chlorpheniramine	[no description available]	medium	1	monochlorobenzenes; pyridines; tertiary amino compound	anti-allergic agent; antidepressant; antipruritic drug; H1-receptor antagonist; histamine antagonist; serotonin uptake inhibitor
chlorthalidone	[no description available]	medium	1	isoindoles; monochlorobenzenes; sulfonamide
cilostazol	[no description available]	medium	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
clonazepam	[no description available]	medium	1	1,4-benzodiazepinone; monochlorobenzenes	anticonvulsant; anxiolytic drug; GABA modulator
chlorazepate	[no description available]	medium	1	1,4-benzodiazepinone	anticonvulsant; anxiolytic drug; GABA modulator; prodrug
cyclobenzaprine	[no description available]	medium	1	carbotricyclic compound	antidepressant; muscle relaxant; tranquilizing drug
cyproheptadine	[no description available]	medium	1	piperidines; tertiary amine	anti-allergic agent; antipruritic drug; gastrointestinal drug; H1-receptor antagonist; serotonergic antagonist
amphetamine	[no description available]	medium	1	primary amine
diazepam	[no description available]	medium	1	1,4-benzodiazepinone; organochlorine compound	anticonvulsant; anxiolytic drug; environmental contaminant; sedative; xenobiotic
diazoxide	[no description available]	medium	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
dichlorphenamide	[no description available]	medium	1	dichlorobenzene; sulfonamide	antiglaucoma drug; EC 4.2.1.1 (carbonic anhydrase) inhibitor; ophthalmology drug
dicyclomine	[no description available]	medium	1	carboxylic ester; tertiary amine	antispasmodic drug; muscarinic antagonist; parasympatholytic
pentetic acid	[no description available]	medium	1	pentacarboxylic acid	copper chelator
disopyramide	[no description available]	medium	1	monocarboxylic acid amide; pyridines; tertiary amino compound	anti-arrhythmia drug
doxapram	[no description available]	medium	1	morpholines; pyrrolidin-2-ones	central nervous system stimulant
doxazosin	[no description available]	medium	1	aromatic amine; benzodioxine; monocarboxylic acid amide; N-acylpiperazine; N-arylpiperazine; quinazolines	alpha-adrenergic antagonist; antihyperplasia drug; antihypertensive agent; antineoplastic agent; vasodilator agent
doxepin	[no description available]	medium	1	dibenzooxepine; tertiary amino compound	antidepressant
doxylamine	[no description available]	medium	1	pyridines; tertiary amine	anti-allergic agent; antiemetic; antitussive; cholinergic antagonist; H1-receptor antagonist; histamine antagonist; sedative
droperidol	[no description available]	medium	1	aromatic ketone; benzimidazoles; organofluorine compound	anaesthesia adjuvant; antiemetic; dopaminergic antagonist; first generation antipsychotic
dyphylline	[no description available]	medium	1	oxopurine; propane-1,2-diols	bronchodilator agent; EC 3.1.4.* (phosphoric diester hydrolase) inhibitor; muscle relaxant; vasodilator agent
edrophonium	[no description available]	medium	1	phenols; quaternary ammonium ion	antidote; diagnostic agent; EC 3.1.1.8 (cholinesterase) inhibitor
estazolam	[no description available]	medium	1	triazoles; triazolobenzodiazepine	anticonvulsant; anxiolytic drug; GABA modulator
ethotoin	[no description available]	medium	1	imidazolidine-2,4-dione	anticonvulsant
brl 42810	[no description available]	medium	1	2-aminopurines; acetate ester	antiviral drug; prodrug
felodipine	[no description available]	medium	1	dichlorobenzene; dihydropyridine; ethyl ester; methyl ester	anti-arrhythmia drug; antihypertensive agent; calcium channel blocker; vasodilator agent
fenoldopam	[no description available]	medium	1	benzazepine	alpha-adrenergic agonist; antihypertensive agent; dopamine agonist; dopaminergic antagonist; vasodilator agent
flecainide	[no description available]	medium	1	aromatic ether; monocarboxylic acid amide; organofluorine compound; piperidines	anti-arrhythmia drug
fluphenazine	[no description available]	medium	1	N-alkylpiperazine; organofluorine compound; phenothiazines	anticoronaviral agent; dopaminergic antagonist; phenothiazine antipsychotic drug
fluorescite	[no description available]	medium	1	benzoic acids; cyclic ketone; hydroxy monocarboxylic acid; organic heterotricyclic compound; phenols; xanthene dye	fluorescent dye; radioopaque medium
flurazepam	[no description available]	medium	1	1,4-benzodiazepinone; monofluorobenzenes; organochlorine compound; tertiary amino compound	anticonvulsant; anxiolytic drug; GABAA receptor agonist; sedative
fomepizole	[no description available]	medium	1	pyrazoles	antidote; EC 1.1.1.1 (alcohol dehydrogenase) inhibitor; protective agent
glipizide	[no description available]	medium	1	aromatic amide; monocarboxylic acid amide; N-sulfonylurea; pyrazines	EC 2.7.1.33 (pantothenate kinase) inhibitor; hypoglycemic agent; insulin secretagogue
glyburide	[no description available]	medium	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
2-cyclopentyl-2-hydroxy-2-phenylacetic acid (1,1-dimethyl-3-pyrrolidin-1-iumyl) ester	[no description available]	medium	1	benzenes
granisetron	[no description available]	medium	1	aromatic amide; indazoles
guaifenesin	[no description available]	medium	1	methoxybenzenes
guanfacine	[no description available]	medium	1	acetamides
guanidine	[no description available]	medium	1	carboxamidine; guanidines; one-carbon compound
hydralazine	[no description available]	medium	1	azaarene; hydrazines; ortho-fused heteroarene; phthalazines	antihypertensive agent; vasodilator agent
hydroflumethiazide	[no description available]	medium	1	benzothiadiazine; thiazide	antihypertensive agent; diuretic
hydroxychloroquine	[no description available]	medium	1	aminoquinoline; organochlorine compound; primary alcohol; secondary amino compound; tertiary amino compound	anticoronaviral agent; antimalarial; antirheumatic drug; dermatologic drug
indapamide	[no description available]	medium	1	indoles; organochlorine compound; sulfonamide	antihypertensive agent; diuretic
ioversol	[no description available]	medium	1	amidobenzoic acid
isoxsuprine	[no description available]	medium	1	alkylbenzene
isradipine	[no description available]	medium	1	benzoxadiazole; dihydropyridine; isopropyl ester; methyl ester
itraconazole	[no description available]	medium	1	piperazines
lamotrigine	[no description available]	medium	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
lansoprazole	[no description available]	medium	1	benzimidazoles; pyridines; sulfoxide	anti-ulcer drug; EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor
letrozole	[no description available]	medium	1	nitrile; triazoles	antineoplastic agent; EC 1.14.14.14 (aromatase) inhibitor
lomefloxacin	[no description available]	medium	1	fluoroquinolone antibiotic; N-arylpiperazine; quinolinemonocarboxylic acid; quinolone antibiotic; quinolone	antimicrobial agent; antitubercular agent; photosensitizing agent
lomustine	[no description available]	medium	1	N-nitrosoureas; organochlorine compound	alkylating agent; antineoplastic agent
loperamide	[no description available]	medium	1	monocarboxylic acid amide; monochlorobenzenes; piperidines; tertiary alcohol	anticoronaviral agent; antidiarrhoeal drug; mu-opioid receptor agonist
loratadine	[no description available]	medium	1	benzocycloheptapyridine; ethyl ester; N-acylpiperidine; organochlorine compound; tertiary carboxamide	anti-allergic agent; cholinergic antagonist; geroprotector; H1-receptor antagonist
lorazepam	[no description available]	medium	1	benzodiazepine
loxapine	[no description available]	medium	1	dibenzooxazepine	antipsychotic agent; dopaminergic antagonist
mecamylamine	[no description available]	medium	1	primary aliphatic amine
mechlorethamine	[no description available]	medium	1	nitrogen mustard; organochlorine compound	alkylating agent
meclofenamic acid	[no description available]	medium	2	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
mepenzolate	[no description available]	medium	1	diarylmethane
meperidine	[no description available]	medium	1	ethyl ester; piperidinecarboxylate ester; tertiary amino compound	antispasmodic drug; kappa-opioid receptor agonist; mu-opioid receptor agonist; opioid analgesic
mephenytoin	[no description available]	medium	1	imidazolidine-2,4-dione	anticonvulsant
mepivacaine	[no description available]	medium	1	piperidinecarboxamide	drug allergen; local anaesthetic
mesalamine	[no description available]	high	1	amino acid; aromatic amine; monocarboxylic acid; monohydroxybenzoic acid; phenols	non-steroidal anti-inflammatory drug
mesoridazine	[no description available]	medium	1	phenothiazines; sulfoxide; tertiary amino compound	dopaminergic antagonist; first generation antipsychotic
methadone	[no description available]	medium	1	benzenes; diarylmethane; ketone; tertiary amino compound
methazolamide	[no description available]	medium	1	sulfonamide; thiadiazoles
methocarbamol	[no description available]	medium	1	aromatic ether; carbamate ester; secondary alcohol
methoxsalen	[no description available]	medium	1	aromatic ether; psoralens	antineoplastic agent; cross-linking reagent; dermatologic drug; photosensitizing agent; plant metabolite
methyclothiazide	[no description available]	medium	1	benzothiadiazine
metoclopramide	[no description available]	medium	1	benzamides; monochlorobenzenes; substituted aniline; tertiary amino compound	antiemetic; dopaminergic antagonist; environmental contaminant; gastrointestinal drug; xenobiotic
midazolam	[no description available]	medium	1	imidazobenzodiazepine; monofluorobenzenes; organochlorine compound	anticonvulsant; antineoplastic agent; anxiolytic drug; apoptosis inducer; central nervous system depressant; GABAA receptor agonist; general anaesthetic; muscle relaxant; sedative
midodrine	[no description available]	medium	1	amino acid amide; aromatic ether; secondary alcohol	alpha-adrenergic agonist; prodrug; sympathomimetic agent; vasoconstrictor agent
milrinone	[no description available]	medium	1	bipyridines; nitrile; pyridone	cardiotonic drug; EC 3.1.4.17 (3',5'-cyclic-nucleotide phosphodiesterase) inhibitor; platelet aggregation inhibitor; vasodilator agent
mirtazapine	[no description available]	medium	1	benzazepine; tetracyclic antidepressant	alpha-adrenergic antagonist; anxiolytic drug; H1-receptor antagonist; histamine antagonist; oneirogen; serotonergic antagonist
mitotane	[no description available]	medium	1	diarylmethane
mitoxantrone	[no description available]	medium	1	dihydroxyanthraquinone	analgesic; antineoplastic agent
modafinil	[no description available]	medium	1	monocarboxylic acid amide; sulfoxide
nabumetone	[no description available]	medium	1	methoxynaphthalene; methyl ketone	cyclooxygenase 2 inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug; prodrug
nadolol	[no description available]	medium	1	tetralins
naratriptan	[no description available]	medium	1	heteroarylpiperidine; sulfonamide; tryptamines	serotonergic agonist; vasoconstrictor agent
nicardipine	[no description available]	medium	1	benzenes; C-nitro compound; diester; dihydropyridine; methyl ester; tertiary amino compound
nilutamide	[no description available]	medium	1	(trifluoromethyl)benzenes; C-nitro compound; imidazolidinone	androgen antagonist; antineoplastic agent
nitroglycerin	[no description available]	medium	1	nitroglycerol	explosive; muscle relaxant; nitric oxide donor; prodrug; tocolytic agent; vasodilator agent; xenobiotic
norfloxacin	[no description available]	medium	1	fluoroquinolone antibiotic; N-arylpiperazine; quinolinemonocarboxylic acid; quinolone antibiotic; quinolone	antibacterial drug; DNA synthesis inhibitor; environmental contaminant; xenobiotic
ofloxacin	[no description available]	medium	1	3-oxo monocarboxylic acid; N-arylpiperazine; N-methylpiperazine; organofluorine compound; oxazinoquinoline
omeprazole	[no description available]	medium	1	aromatic ether; benzimidazoles; pyridines; sulfoxide
ondansetron	[no description available]	medium	1	carbazoles
orphenadrine	[no description available]	medium	1	ether; tertiary amino compound	antidyskinesia agent; antiparkinson drug; H1-receptor antagonist; muscarinic antagonist; muscle relaxant; NMDA receptor antagonist; parasympatholytic
oxazepam	[no description available]	medium	1	1,4-benzodiazepinone; organochlorine compound	anxiolytic drug; environmental contaminant; xenobiotic
pantoprazole	[no description available]	medium	1	aromatic ether; benzimidazoles; organofluorine compound; pyridines; sulfoxide	anti-ulcer drug; EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor; environmental contaminant; xenobiotic
papaverine	[no description available]	medium	1	benzylisoquinoline alkaloid; dimethoxybenzene; isoquinolines	antispasmodic drug; vasodilator agent
pentamidine	[no description available]	medium	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
pentobarbital	[no description available]	medium	1	barbiturates	GABAA receptor agonist
pentoxifylline	[no description available]	medium	1	oxopurine
perphenazine	[no description available]	medium	1	N-(2-hydroxyethyl)piperazine; N-alkylpiperazine; organochlorine compound; phenothiazines	antiemetic; dopaminergic antagonist; phenothiazine antipsychotic drug
4-phenylbutyric acid	[no description available]	medium	1	monocarboxylic acid	antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor; prodrug
polythiazide	[no description available]	medium	1	benzothiadiazine
duodote	[no description available]	medium	1	pyridinium ion	antidote to organophosphate poisoning; antidote to sarin poisoning; cholinergic drug; cholinesterase reactivator
prazosin	[no description available]	medium	1	aromatic ether; furans; monocarboxylic acid amide; piperazines; quinazolines	alpha-adrenergic antagonist; antihypertensive agent; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor
procainamide	[no description available]	medium	1	benzamides	anti-arrhythmia drug; platelet aggregation inhibitor; sodium channel blocker
procarbazine	[no description available]	medium	1	benzamides; hydrazines	antineoplastic agent
prochlorperazine	[no description available]	medium	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
promethazine	[no description available]	medium	1	phenothiazines; tertiary amine	anti-allergic agent; anticoronaviral agent; antiemetic; antipruritic drug; H1-receptor antagonist; local anaesthetic; sedative
propafenone	[no description available]	medium	1	aromatic ketone; secondary alcohol; secondary amino compound	anti-arrhythmia drug
propantheline	[no description available]	medium	1	xanthenes
protriptyline	[no description available]	medium	1	carbotricyclic compound	antidepressant
pyridostigmine	[no description available]	medium	1	pyridinium ion
sch 16134	[no description available]	medium	1	benzodiazepine
quetiapine	[no description available]	medium	1	dibenzothiazepine; N-alkylpiperazine; N-arylpiperazine	adrenergic antagonist; dopaminergic antagonist; histamine antagonist; second generation antipsychotic; serotonergic antagonist
rabeprazole	[no description available]	medium	1	benzimidazoles; pyridines; sulfoxide	anti-ulcer drug; EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor
rimantadine	[no description available]	medium	1	alkylamine
rizatriptan	[no description available]	medium	1	tryptamines	anti-inflammatory drug; serotonergic agonist; vasoconstrictor agent
ropinirole	[no description available]	medium	1	indolones; tertiary amine	antidyskinesia agent; antiparkinson drug; central nervous system drug; dopamine agonist
salicylsalicylic acid	[no description available]	medium	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
secobarbital	[no description available]	medium	1	barbiturates	anaesthesia adjuvant; GABA modulator; sedative
sibutramine	[no description available]	medium	1	organochlorine compound; tertiary amino compound	anti-obesity agent; serotonin uptake inhibitor
sulfadiazine	[no description available]	medium	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
risedronic acid	[no description available]	medium	1	pyridines
sotalol	[no description available]	medium	1	ethanolamines; secondary alcohol; secondary amino compound; sulfonamide	anti-arrhythmia drug; beta-adrenergic antagonist; environmental contaminant; xenobiotic
imatinib	[no description available]	medium	1	aromatic amine; benzamides; N-methylpiperazine; pyridines; pyrimidines	antineoplastic agent; apoptosis inducer; tyrosine kinase inhibitor
vorinostat	[no description available]	medium	1	dicarboxylic acid diamide; hydroxamic acid	antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor
temazepam	[no description available]	medium	1	benzodiazepine
terazosin	[no description available]	medium	1	furans; piperazines; primary amino compound; quinazolines	alpha-adrenergic antagonist; antihypertensive agent; antineoplastic agent
terbutaline	[no description available]	medium	1	phenylethanolamines; resorcinols	anti-asthmatic drug; beta-adrenergic agonist; bronchodilator agent; EC 3.1.1.7 (acetylcholinesterase) inhibitor; hypoglycemic agent; sympathomimetic agent; tocolytic agent
thalidomide	[no description available]	medium	1	phthalimides; piperidones
thiabendazole	[no description available]	medium	1	1,3-thiazoles; benzimidazole fungicide; benzimidazoles	antifungal agrochemical; antinematodal drug
thioridazine	[no description available]	medium	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
thiotepa	[no description available]	medium	1	aziridines
tinidazole	[no description available]	medium	1	imidazoles	antiamoebic agent; antibacterial drug; antiparasitic agent; antiprotozoal drug
tiopronin	[no description available]	medium	1	N-acyl-amino acid
tizanidine	[no description available]	medium	1	benzothiadiazole; imidazoles	alpha-adrenergic agonist; muscle relaxant
ultram	[no description available]	medium	1	aromatic ether; tertiary alcohol; tertiary amino compound
triamterene	[no description available]	medium	1	pteridines	diuretic; sodium channel blocker
triazolam	[no description available]	medium	1	triazolobenzodiazepine	sedative
trihexyphenidyl	[no description available]	medium	1	amine
trimethobenzamide	[no description available]	medium	1	benzamides; tertiary amino compound	antiemetic
trimetrexate	[no description available]	medium	1
trimipramine	[no description available]	medium	1	dibenzoazepine; tertiary amino compound	antidepressant; environmental contaminant; xenobiotic
tyramine	[no description available]	medium	1	monoamine molecular messenger; primary amino compound; tyramines	EC 3.1.1.8 (cholinesterase) inhibitor; Escherichia coli metabolite; human metabolite; mouse metabolite; neurotransmitter
delavirdine	[no description available]	medium	1	aminopyridine; indolecarboxamide; N-acylpiperazine; sulfonamide	antiviral drug; HIV-1 reverse transcriptase inhibitor
vigabatrin	[no description available]	medium	1	gamma-amino acid	anticonvulsant; EC 2.6.1.19 (4-aminobutyrate--2-oxoglutarate transaminase) inhibitor
zaleplon	[no description available]	medium	1	nitrile; pyrazolopyrimidine	anticonvulsant; anxiolytic drug; central nervous system depressant; sedative
zonisamide	[no description available]	medium	1	1,2-benzoxazoles; sulfonamide	anticonvulsant; antioxidant; central nervous system drug; protective agent; T-type calcium channel blocker
cortisone acetate	[no description available]	medium	1	corticosteroid hormone
reserpine	[no description available]	medium	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
thyroxine	[no description available]	medium	1	2-halophenol; iodophenol; L-phenylalanine derivative; non-proteinogenic L-alpha-amino acid; thyroxine zwitterion; thyroxine	antithyroid drug; human metabolite; mouse metabolite; thyroid hormone
dextroamphetamine	[no description available]	medium	1	1-phenylpropan-2-amine	adrenergic agent; adrenergic uptake inhibitor; dopamine uptake inhibitor; dopaminergic agent; neurotoxin; sympathomimetic agent
cysteine	[no description available]	medium	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
penicillin g	[no description available]	medium	1	penicillin allergen; penicillin	antibacterial drug; drug allergen; epitope
chloramphenicol	[no description available]	medium	1	C-nitro compound; carboxamide; diol; organochlorine compound	antibacterial drug; antimicrobial agent; Escherichia coli metabolite; geroprotector; Mycoplasma genitalium metabolite; protein synthesis inhibitor
glutamine	[no description available]	medium	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
vincristine	[no description available]	medium	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
apomorphine	[no description available]	medium	1	aporphine alkaloid	alpha-adrenergic drug; antidyskinesia agent; antiparkinson drug; dopamine agonist; emetic; serotonergic drug
methyltestosterone	[no description available]	medium	1	17beta-hydroxy steroid; 3-oxo-Delta(4) steroid; enone	anabolic agent; androgen; antineoplastic agent
tetrabenazine	[no description available]	medium	1	benzoquinolizine; cyclic ketone; tertiary amino compound
edetic acid	[no description available]	medium	1	ethylenediamine derivative; polyamino carboxylic acid; tetracarboxylic acid	anticoagulant; antidote; chelator; copper chelator; geroprotector
cysteamine	[no description available]	medium	1	amine; thiol	geroprotector; human metabolite; mouse metabolite; radiation protective agent
cloxacillin	[no description available]	medium	1	penicillin allergen; penicillin; semisynthetic derivative	antibacterial agent; antibacterial drug
calcium acetate	[no description available]	medium	1	calcium salt	chelator
methionine	[no description available]	medium	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
oxacillin	[no description available]	medium	1	penicillin	antibacterial agent; antibacterial drug
cycloserine	[no description available]	medium	1	4-amino-1,2-oxazolidin-3-one; organonitrogen heterocyclic antibiotic; organooxygen heterocyclic antibiotic; zwitterion	antiinfective agent; antimetabolite; antitubercular agent; metabolite; NMDA receptor agonist
ampicillin	[no description available]	medium	1	beta-lactam antibiotic; penicillin allergen; penicillin	antibacterial drug
perflutren	[no description available]	medium	1	fluoroalkane; fluorocarbon
fluoxymesterone	[no description available]	medium	1	11beta-hydroxy steroid; 17beta-hydroxy steroid; 3-oxo-Delta(4) steroid; anabolic androgenic steroid; fluorinated steroid	anabolic agent; antineoplastic agent
methsuximide	[no description available]	medium	1	organic molecular entity
methylprednisolone	[no description available]	medium	1	6-methylprednisolone; primary alpha-hydroxy ketone; tertiary alpha-hydroxy ketone	adrenergic agent; anti-inflammatory drug; antiemetic; environmental contaminant; neuroprotective agent; xenobiotic
brompheniramine	[no description available]	medium	1	organobromine compound; pyridines	anti-allergic agent; H1-receptor antagonist
penicillin v	[no description available]	medium	1	penicillin allergen; penicillin
pseudoephedrine	[no description available]	medium	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
diethylpropion	[no description available]	medium	1	aromatic ketone; tertiary amine	appetite depressant
methylergonovine	[no description available]	medium	1	ergoline alkaloid
nafcillin	[no description available]	medium	1	penicillin allergen; penicillin	antibacterial drug
methohexital	[no description available]	medium	1	acetylenic compound; barbiturates	drug allergen; intravenous anaesthetic
ephedrine	[no description available]	medium	1	phenethylamine alkaloid; phenylethanolamines	bacterial metabolite; environmental contaminant; nasal decongestant; plant metabolite; sympathomimetic agent; vasoconstrictor agent; xenobiotic
aminophylline	[no description available]	medium	1	mixture	bronchodilator agent; cardiotonic drug
galantamine	[no description available]	medium	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
nandrolone decanoate	[no description available]	medium	1	steroid ester
dextropropoxyphene	[no description available]	medium	1	1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate	mu-opioid receptor agonist; opioid analgesic
4-hydroxybutyric acid	[no description available]	medium	1	4-hydroxy monocarboxylic acid; hydroxybutyric acid	general anaesthetic; GHB receptor agonist; neurotoxin; sedative
medroxyprogesterone	[no description available]	medium	1	17alpha-hydroxy steroid; 20-oxo steroid; 3-oxo-Delta(4) steroid; tertiary alpha-hydroxy ketone	contraceptive drug; progestin; synthetic oral contraceptive
dimenhydrinate	[no description available]	medium	1	diarylmethane
methamphetamine	[no description available]	medium	1	amphetamines; secondary amine	central nervous system stimulant; environmental contaminant; neurotoxin; psychotropic drug; xenobiotic
pamabrom	[no description available]	medium	1
levonorgestrel	[no description available]	medium	1	17beta-hydroxy steroid; 3-oxo-Delta(4) steroid; terminal acetylenic compound	contraceptive drug; female contraceptive drug; progestin; synthetic oral contraceptive
diphenoxylate	[no description available]	medium	1	ethyl ester; nitrile; piperidinecarboxylate ester; tertiary amine	antidiarrhoeal drug
d-alpha tocopherol	[no description available]	medium	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
metaxalone	[no description available]	medium	1	aromatic ether
spectinomycin	[no description available]	medium	1	cyclic acetal; cyclic hemiketal; cyclic ketone; pyranobenzodioxin; secondary alcohol; secondary amino compound	antibacterial drug; antimicrobial agent; bacterial metabolite
dronabinol	[no description available]	medium	1	benzochromene; diterpenoid; phytocannabinoid; polyketide	cannabinoid receptor agonist; epitope; hallucinogen; metabolite; non-narcotic analgesic
amiloride	[no description available]	medium	2	aromatic amine; guanidines; organochlorine compound; pyrazines	diuretic; sodium channel blocker
dexbrompheniramine	[no description available]	medium	1	brompheniramine	anti-allergic agent; H1-receptor antagonist
dicloxacillin	[no description available]	medium	1	dichlorobenzene; penicillin	antibacterial drug
megestrol	[no description available]	medium	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
carbenicillin	[no description available]	medium	1	penicillin allergen; penicillin	antibacterial drug
methenamine hippurate	[no description available]	medium	1	N-acylglycine
olsalazine	[no description available]	medium	1	azobenzenes; dicarboxylic acid	non-steroidal anti-inflammatory drug; prodrug
sodium thiosulfate	[no description available]	medium	1	inorganic sodium salt	antidote to cyanide poisoning; antifungal drug; nephroprotective agent
selegiline	[no description available]	medium	1	selegiline; terminal acetylenic compound	geroprotector
cephalexin	[no description available]	medium	1	beta-lactam antibiotic allergen; cephalosporin; semisynthetic derivative	antibacterial drug
daunorubicin	[no description available]	medium	1	aminoglycoside antibiotic; anthracycline; p-quinones; tetracenequinones	antineoplastic agent; bacterial metabolite
fludarabine phosphate	[no description available]	medium	1	nucleoside analogue; organofluorine compound; purine arabinonucleoside monophosphate	antimetabolite; antineoplastic agent; antiviral agent; DNA synthesis inhibitor; immunosuppressive agent; prodrug
bromocriptine	[no description available]	medium	1	indole alkaloid	antidyskinesia agent; antiparkinson drug; dopamine agonist; hormone antagonist
fludrocortisone	[no description available]	medium	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
dexchlorpheniramine	[no description available]	medium	1	chlorphenamine
cefazolin	[no description available]	medium	1	beta-lactam antibiotic allergen; cephalosporin; tetrazoles; thiadiazoles	antibacterial drug
timolol	[no description available]	medium	1	timolol	anti-arrhythmia drug; antiglaucoma drug; antihypertensive agent; beta-adrenergic antagonist
oxcarbazepine	[no description available]	medium	1	cyclic ketone; dibenzoazepine	anticonvulsant; drug allergen
carbidopa	[no description available]	medium	1	catechols; hydrazines; monocarboxylic acid	antiparkinson drug; dopaminergic agent; EC 4.1.1.28 (aromatic-L-amino-acid decarboxylase) inhibitor
moricizine	[no description available]	medium	1	carbamate ester; morpholines; phenothiazines	anti-arrhythmia drug
amikacin	[no description available]	medium	1	alpha-D-glucoside; amino cyclitol glycoside; aminoglycoside; carboxamide	antibacterial drug; antimicrobial agent; nephrotoxin
diltiazem	[no description available]	medium	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
vecuronium	[no description available]	medium	1	acetate ester; androstane; quaternary ammonium ion	drug allergen; muscle relaxant; neuromuscular agent; nicotinic antagonist
mefloquine	[no description available]	medium	1	[2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol	antimalarial
nitazoxanide	[no description available]	medium	1	benzamides; carboxylic ester
sufentanil	[no description available]	medium	1	anilide; ether; piperidines; thiophenes	anaesthesia adjuvant; intravenous anaesthetic; mu-opioid receptor agonist; opioid analgesic
acarbose	[no description available]	medium	1	tetrasaccharide derivative	EC 3.2.1.1 (alpha-amylase) inhibitor; EC 3.2.1.20 (alpha-glucosidase) inhibitor; geroprotector; hypoglycemic agent
torsemide	[no description available]	medium	1	aminopyridine; N-sulfonylurea; secondary amino compound	antihypertensive agent; loop diuretic
idarubicin	[no description available]	medium	1	anthracycline antibiotic; deoxy hexoside; monosaccharide derivative
piperacillin	[no description available]	medium	1	penicillin allergen; penicillin	antibacterial drug
cefoperazone	[no description available]	medium	1	cephalosporin	antibacterial drug
pergolide	[no description available]	medium	1	diamine; methyl sulfide; organic heterotetracyclic compound	antiparkinson drug; dopamine agonist
cefaclor anhydrous	[no description available]	medium	1	cephalosporin	antibacterial drug; drug allergen
alfentanil	[no description available]	medium	1	monocarboxylic acid amide; piperidines	central nervous system depressant; intravenous anaesthetic; mu-opioid receptor agonist; opioid analgesic; peripheral nervous system drug
miglustat	[no description available]	medium	1	piperidines; tertiary amino compound	anti-HIV agent; EC 2.4.1.80 (ceramide glucosyltransferase) inhibitor
haloperidol decanoate	[no description available]	medium	1	organic molecular entity
balsalazide	[no description available]	medium	1
cabergoline	[no description available]	medium	1	N-acylurea	antineoplastic agent; antiparkinson drug; dopamine agonist
mifepristone	[no description available]	medium	1	3-oxo-Delta(4) steroid; acetylenic compound; tertiary amino compound	abortifacient; contraceptive drug; hormone antagonist; synthetic oral contraceptive
fosphenytoin	[no description available]	medium	1	imidazolidine-2,4-dione
ranolazine	[no description available]	medium	1	aromatic amide; monocarboxylic acid amide; monomethoxybenzene; N-alkylpiperazine; secondary alcohol
finasteride	[no description available]	medium	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
adefovir	[no description available]	medium	1	6-aminopurines; ether; phosphonic acids	antiviral drug; DNA synthesis inhibitor; drug metabolite; HIV-1 reverse transcriptase inhibitor; nephrotoxic agent
aromasil	[no description available]	medium	1	17-oxo steroid; 3-oxo-Delta(1),Delta(4)-steroid	antineoplastic agent; EC 1.14.14.14 (aromatase) inhibitor; environmental contaminant; xenobiotic
clopidogrel	[no description available]	medium	2	methyl ester; monochlorobenzenes; thienopyridine	anticoagulant; P2Y12 receptor antagonist; platelet aggregation inhibitor
cidofovir anhydrous	[no description available]	medium	1	phosphonic acids; pyrimidone	anti-HIV agent; antineoplastic agent; antiviral drug; photosensitizing agent
tiagabine	[no description available]	medium	1	beta-amino acid; piperidinemonocarboxylic acid; tertiary amino compound; thiophenes	anticonvulsant; GABA reuptake inhibitor
topotecan	[no description available]	medium	1	pyranoindolizinoquinoline	antineoplastic agent; EC 5.99.1.2 (DNA topoisomerase) inhibitor
gemcitabine	[no description available]	medium	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
ibutilide	[no description available]	medium	1	benzenes; organic amino compound
aripiprazole	[no description available]	medium	1	aromatic ether; delta-lactam; dichlorobenzene; N-alkylpiperazine; N-arylpiperazine; quinolone	drug metabolite; H1-receptor antagonist; second generation antipsychotic; serotonergic agonist
remifentanil	[no description available]	medium	1	alpha-amino acid ester; anilide; monocarboxylic acid amide; piperidinecarboxylate ester	intravenous anaesthetic; mu-opioid receptor agonist; opioid analgesic; sedative
atorvastatin	[no description available]	medium	1	aromatic amide; dihydroxy monocarboxylic acid; monofluorobenzenes; pyrroles; statin (synthetic)	environmental contaminant; xenobiotic
duloxetine	[no description available]	medium	1	duloxetine
irinotecan	[no description available]	medium	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
ibandronic acid	[no description available]	medium	1
ziprasidone	[no description available]	medium	1	1,2-benzisothiazole; indolones; organochlorine compound; piperazines	antipsychotic agent; dopaminergic antagonist; histamine antagonist; muscarinic antagonist; psychotropic drug; serotonergic antagonist
zolmitriptan	[no description available]	medium	1	oxazolidinone; tryptamines	anti-inflammatory drug; serotonergic agonist; vasoconstrictor agent
emtricitabine	[no description available]	medium	1	monothioacetal; nucleoside analogue; organofluorine compound; pyrimidone	antiviral drug; HIV-1 reverse transcriptase inhibitor
tiludronic acid	[no description available]	medium	1	organochlorine compound
tirofiban	[no description available]	medium	1	L-tyrosine derivative; piperidines; sulfonamide	anticoagulant; fibrin modulating drug; platelet glycoprotein-IIb/IIIa receptor antagonist
capecitabine	[no description available]	medium	1	carbamate ester; cytidines; organofluorine compound	antimetabolite; antineoplastic agent; prodrug
cefprozil	[no description available]	medium	1	cephalosporin; semisynthetic derivative	antibacterial drug
efavirenz	[no description available]	medium	1	acetylenic compound; benzoxazine; cyclopropanes; organochlorine compound; organofluorine compound	antiviral drug; HIV-1 reverse transcriptase inhibitor
nelfinavir	[no description available]	medium	1	aryl sulfide; benzamides; organic heterobicyclic compound; phenols; secondary alcohol; tertiary amino compound	antineoplastic agent; HIV protease inhibitor
fenofibric acid	[no description available]	medium	1	aromatic ketone; chlorobenzophenone; monocarboxylic acid	drug metabolite; marine xenobiotic metabolite
plerixafor	[no description available]	medium	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
amprenavir	[no description available]	medium	1	carbamate ester; sulfonamide; tetrahydrofuryl ester	antiviral drug; HIV protease inhibitor
histamine phosphate	[no description available]	medium	1	phosphate salt	histamine agonist
bendamustine	[no description available]	medium	1	benzimidazoles
repaglinide	[no description available]	medium	1	piperidines
zoledronic acid	[no description available]	medium	1	1,1-bis(phosphonic acid); imidazoles	bone density conservation agent
acamprosate	[no description available]	medium	1	acetamides; organosulfonic acid	environmental contaminant; neurotransmitter agent; xenobiotic
nebivolol	[no description available]	medium	1	chromanes; diol; organofluorine compound; secondary alcohol; secondary amino compound
uk 68798	[no description available]	medium	1	aromatic ether; sulfonamide; tertiary amino compound	anti-arrhythmia drug; potassium channel blocker
hp 873	[no description available]	medium	1	1,2-benzoxazoles; aromatic ether; aromatic ketone; methyl ketone; monoamine; organofluorine compound; piperidines; tertiary amino compound	dopaminergic antagonist; second generation antipsychotic; serotonergic antagonist
dexrazoxane	[no description available]	medium	1	razoxane	antineoplastic agent; cardiovascular drug; chelator; immunosuppressive agent
voriconazole	[no description available]	medium	1	conazole antifungal drug; difluorobenzene; pyrimidines; tertiary alcohol; triazole antifungal drug	P450 inhibitor
aceclofenac	[no description available]	high	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
doripenem	[no description available]	medium	1	carbapenems
atovaquone	[no description available]	medium	1	hydroxy-1,2-naphthoquinone
rivastigmine	[no description available]	medium	1	carbamate ester; tertiary amino compound	cholinergic drug; EC 3.1.1.8 (cholinesterase) inhibitor; neuroprotective agent
frovatriptan	[no description available]	medium	1	carbazoles
eletriptan	[no description available]	medium	1	indoles; N-alkylpyrrolidine; sulfone	non-steroidal anti-inflammatory drug; serotonergic agonist; vasoconstrictor agent
bexarotene	[no description available]	medium	1	benzoic acids; naphthalenes; retinoid	antineoplastic agent
moexipril	[no description available]	medium	1	peptide
mci 9038	[no description available]	medium	1	peptide
fulvestrant	[no description available]	medium	1	17beta-hydroxy steroid; 3-hydroxy steroid; organofluorine compound; sulfoxide	antineoplastic agent; estrogen antagonist; estrogen receptor antagonist
perindopril	[no description available]	medium	1	alpha-amino acid ester; dicarboxylic acid monoester; ethyl ester; organic heterobicyclic compound	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor
tadalafil	[no description available]	medium	1	benzodioxoles; pyrazinopyridoindole	EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor; vasodilator agent
paliperidone	[no description available]	medium	1	1,2-benzoxazoles; heteroarylpiperidine; organofluorine compound; pyridopyrimidine; secondary alcohol
nitisinone	[no description available]	medium	1	(trifluoromethyl)benzenes; C-nitro compound; cyclohexanones; mesotrione	EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor
clofarabine	[no description available]	medium	1	adenosines; organofluorine compound	antimetabolite; antineoplastic agent
pramipexole	[no description available]	medium	1	benzothiazoles; diamine	antidyskinesia agent; antiparkinson drug; dopamine agonist; radical scavenger
valdecoxib	[no description available]	medium	1	isoxazoles; sulfonamide	antipyretic; antirheumatic drug; cyclooxygenase 2 inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug
almotriptan	[no description available]	medium	1	indoles; sulfonamide; tertiary amine	non-steroidal anti-inflammatory drug; serotonergic agonist; vasoconstrictor agent
desloratadine	[no description available]	medium	1	benzocycloheptapyridine	anti-allergic agent; cholinergic antagonist; drug metabolite; H1-receptor antagonist
desvenlafaxine	[no description available]	medium	1	cyclohexanols; phenols; tertiary amino compound	antidepressant; drug metabolite; marine xenobiotic metabolite
rufinamide	[no description available]	medium	1	aromatic amide; heteroarene
olmesartan medoxomil	[no description available]	medium	1	biphenyls
dexpanthenol	[no description available]	medium	1	amino alcohol; monocarboxylic acid amide	cholinergic drug; provitamin
fosamprenavir	[no description available]	medium	1	sulfonamide	prodrug
febuxostat	[no description available]	medium	1	1,3-thiazolemonocarboxylic acid; aromatic ether; nitrile	EC 1.17.3.2 (xanthine oxidase) inhibitor
escitalopram	[no description available]	medium	1	1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile	antidepressant; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor
10-propargyl-10-deazaaminopterin	[no description available]	medium	1	N-acyl-L-glutamic acid; pteridines; terminal acetylenic compound	antimetabolite; antineoplastic agent; EC 1.5.1.3 (dihydrofolate reductase) inhibitor
docetaxel anhydrous	[no description available]	medium	1	secondary alpha-hydroxy ketone; tetracyclic diterpenoid	antimalarial; antineoplastic agent; photosensitizing agent
atazanavir	[no description available]	medium	1	carbohydrazide	antiviral drug; HIV protease inhibitor
ezetimibe	[no description available]	medium	1	azetidines; beta-lactam; organofluorine compound	anticholesteremic drug; antilipemic drug; antimetabolite
ertapenem	[no description available]	medium	1	carbapenemcarboxylic acid; pyrrolidinecarboxamide	antibacterial drug
conivaptan	[no description available]	medium	1	benzazepine	aquaretic; vasopressin receptor antagonist
moxifloxacin	[no description available]	medium	1	aromatic ether; cyclopropanes; fluoroquinolone antibiotic; pyrrolidinopiperidine; quinolinemonocarboxylic acid; quinolone antibiotic; quinolone	antibacterial drug
clevidipine	[no description available]	medium	1	dihydropyridine
solifenacin	[no description available]	medium	1	isoquinolines
dexmethylphenidate	[no description available]	medium	1	methyl phenyl(piperidin-2-yl)acetate	adrenergic agent
cinacalcet	[no description available]	medium	1	(trifluoromethyl)benzenes; naphthalenes; secondary amino compound	calcimimetic; P450 inhibitor
lubiprostone	[no description available]	medium	1
telbivudine	[no description available]	medium	1	pyrimidine 2'-deoxyribonucleoside	antiviral drug; EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor
anidulafungin	[no description available]	medium	1	antibiotic antifungal drug; azamacrocycle; echinocandin; heterodetic cyclic peptide; semisynthetic derivative
17 alpha-hydroxyprogesterone caproate	[no description available]	medium	1	corticosteroid hormone
varenicline	[no description available]	medium	1
erlotinib	[no description available]	medium	1	aromatic ether; quinazolines; secondary amino compound; terminal acetylenic compound	antineoplastic agent; epidermal growth factor receptor antagonist; protein kinase inhibitor
etravirine	[no description available]	medium	1	aminopyrimidine; aromatic ether; dinitrile; organobromine compound	antiviral agent; HIV-1 reverse transcriptase inhibitor
dronedarone	[no description available]	medium	1	1-benzofurans; aromatic ether; aromatic ketone; sulfonamide; tertiary amino compound	anti-arrhythmia drug; environmental contaminant; xenobiotic
ramelteon	[no description available]	medium	1	indanes
darunavir	[no description available]	medium	1	carbamate ester; furofuran; sulfonamide	antiviral drug; HIV protease inhibitor
tbc-11251	[no description available]	medium	1	benzodioxoles
tolvaptan	[no description available]	medium	1	benzazepine; benzenedicarboxamide	aquaretic; vasopressin receptor antagonist
sorafenib	[no description available]	medium	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
lenalidomide	[no description available]	medium	1	aromatic amine; dicarboximide; isoindoles; piperidones	angiogenesis inhibitor; antineoplastic agent; immunomodulator
regadenoson	[no description available]	medium	1	purine nucleoside
lacosamide	[no description available]	medium	1	N-acyl-amino acid
vincaleukoblastine	[no description available]	medium	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
estramustine	[no description available]	medium	1	17beta-hydroxy steroid; carbamate ester; organochlorine compound	alkylating agent; antineoplastic agent; radiation protective agent
bortezomib	[no description available]	medium	1	amino acid amide; L-phenylalanine derivative; pyrazines	antineoplastic agent; antiprotozoal drug; protease inhibitor; proteasome inhibitor
oxytocin	[no description available]	medium	1	heterodetic cyclic peptide; peptide hormone	oxytocic; vasodilator agent
pentostatin	[no description available]	medium	1	coformycins	antimetabolite; antineoplastic agent; Aspergillus metabolite; bacterial metabolite; EC 3.5.4.4 (adenosine deaminase) inhibitor
meropenem	[no description available]	medium	1	alpha,beta-unsaturated monocarboxylic acid; carbapenemcarboxylic acid; organic sulfide; pyrrolidinecarboxamide	antibacterial agent; antibacterial drug; drug allergen
pancuronium	[no description available]	medium	1	acetate ester; steroid ester	cholinergic antagonist; muscle relaxant; nicotinic antagonist
miglitol	[no description available]	medium	1	piperidines
linezolid	[no description available]	medium	1	acetamides; morpholines; organofluorine compound; oxazolidinone	antibacterial drug; protein synthesis inhibitor
clindamycin phosphate	[no description available]	medium	1
eplerenone	[no description available]	medium	1	3-oxo-Delta(4) steroid; epoxy steroid; gamma-lactone; methyl ester; organic heteropentacyclic compound; oxaspiro compound; steroid acid ester	aldosterone antagonist; antihypertensive agent
tolterodine	[no description available]	medium	1	tertiary amine	antispasmodic drug; muscarinic antagonist; muscle relaxant
darifenacin	[no description available]	medium	1	1-benzofurans; monocarboxylic acid amide; pyrrolidines	antispasmodic drug; muscarinic antagonist
retinol	[no description available]	medium	1	retinol; vitamin A	human metabolite; mouse metabolite; plant metabolite
rosuvastatin	[no description available]	medium	1	dihydroxy monocarboxylic acid; monofluorobenzenes; pyrimidines; statin (synthetic); sulfonamide	anti-inflammatory agent; antilipemic drug; cardioprotective agent; CETP inhibitor; environmental contaminant; xenobiotic
mycophenolic acid	[no description available]	medium	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
clindamycin	[no description available]	medium	1
fosfomycin	[no description available]	medium	1	epoxide; phosphonic acids	antimicrobial agent; EC 2.5.1.7 (UDP-N-acetylglucosamine 1-carboxyvinyltransferase) inhibitor
octreotide	[no description available]	medium	1
eptifibatide	[no description available]	medium	1	homodetic cyclic peptide; macrocycle; organic disulfide	anticoagulant; platelet aggregation inhibitor
decitabine	[no description available]	medium	1	2'-deoxyribonucleoside
teniposide	[no description available]	medium	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
melphalan	[no description available]	medium	1	L-phenylalanine derivative; nitrogen mustard; non-proteinogenic L-alpha-amino acid; organochlorine compound	alkylating agent; antineoplastic agent; carcinogenic agent; drug allergen; immunosuppressive agent
posaconazole	[no description available]	medium	1	aromatic ether; conazole antifungal drug; N-arylpiperazine; organofluorine compound; oxolanes; triazole antifungal drug; triazoles	trypanocidal drug
micafungin	[no description available]	medium	1	antibiotic antifungal drug; echinocandin	antiinfective agent
riboflavin	[no description available]	medium	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
sr 90107	[no description available]	medium	1
meglumine iodipamide	[no description available]	medium	1	organoammonium salt	radioopaque medium
thyrotropin-releasing hormone	[no description available]	medium	1	peptide hormone; tripeptide	human metabolite
arginine vasopressin	[no description available]	medium	1	vasopressin	cardiovascular drug; hematologic agent; mitogen
s 1033	[no description available]	medium	1	(trifluoromethyl)benzenes; imidazoles; pyridines; pyrimidines; secondary amino compound; secondary carboxamide	anticoronaviral agent; antineoplastic agent; tyrosine kinase inhibitor
etomidate	[no description available]	medium	1	ethyl ester; imidazoles	intravenous anaesthetic; sedative
pyrantel	[no description available]	medium	1	1,4,5,6-tetrahydropyrimidines; carboxamidine; thiophenes	antinematodal drug
eszopiclone	[no description available]	medium	1	zopiclone	central nervous system depressant; sedative
succimer	[no description available]	medium	1	dicarboxylic acid; dithiol; sulfur-containing carboxylic acid	chelator
ethionamide	[no description available]	medium	1	pyridines; thiocarboxamide	antilipemic drug; antitubercular agent; fatty acid synthesis inhibitor; leprostatic drug; prodrug
cancidas	[no description available]	medium	1
lincomycin	[no description available]	medium	1	carbohydrate-containing antibiotic; L-proline derivative; monocarboxylic acid amide; pyrrolidinecarboxamide; S-glycosyl compound	antimicrobial agent; bacterial metabolite
ranitidine	[no description available]	medium	1	C-nitro compound; furans; organic sulfide; tertiary amino compound	anti-ulcer drug; drug allergen; environmental contaminant; H2-receptor antagonist; xenobiotic
nelarabine	[no description available]	medium	1	beta-D-arabinoside; monosaccharide derivative; purine nucleoside	antineoplastic agent; DNA synthesis inhibitor; prodrug
dermatan sulfate	[no description available]	medium	1	amino disaccharide; glycosylgalactose derivative; iduronic acids; oligosaccharide sulfate
dolasetron	[no description available]	medium	1	indolyl carboxylic acid
fospropofol	[no description available]	medium	1	alkylbenzene
rasagiline	[no description available]	medium	1	indanes; secondary amine; terminal acetylenic compound	EC 1.4.3.4 (monoamine oxidase) inhibitor; neuroprotective agent
dasatinib	[no description available]	medium	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
sitagliptin	[no description available]	medium	1	triazolopyrazine; trifluorobenzene	EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor; environmental contaminant; hypoglycemic agent; serine proteinase inhibitor; xenobiotic
calcitriol	[no description available]	medium	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
pulmicort	[no description available]	medium	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
mivacurium	[no description available]	medium	1	isoquinolines
hemabate	[no description available]	medium	1
mycophenolate mofetil	[no description available]	medium	1	carboxylic ester; ether; gamma-lactone; phenols; tertiary amino compound	anticoronaviral agent; EC 1.1.1.205 (IMP dehydrogenase) inhibitor; immunosuppressive agent; prodrug
paricalcitol	[no description available]	medium	1	hydroxy seco-steroid; seco-cholestane	antiparathyroid drug
7432 s	[no description available]	medium	1	cephalosporin; dicarboxylic acid	antibacterial drug
epoprostenol	[no description available]	medium	1	prostaglandins I	mouse metabolite
indocyanine green	[no description available]	medium	1	1,1-diunsubstituted alkanesulfonate; benzoindole; cyanine dye
triprolidine	[no description available]	medium	1	N-alkylpyrrolidine; olefinic compound; pyridines	H1-receptor antagonist
pitavastatin	[no description available]	medium	1	cyclopropanes; dihydroxy monocarboxylic acid; monofluorobenzenes; quinolines; statin (synthetic)	antioxidant
ethamolin	[no description available]	medium	1	long-chain fatty acid
alatrofloxacin mesylate	[no description available]	medium	1
codeine	[no description available]	medium	1	morphinane alkaloid; organic heteropentacyclic compound	antitussive; drug allergen; environmental contaminant; opioid analgesic; opioid receptor agonist; prodrug; xenobiotic
estropipate	[no description available]	medium	1	piperazinium salt; steroid sulfate
hydromorphone	[no description available]	medium	1	morphinane alkaloid; organic heteropentacyclic compound	mu-opioid receptor agonist; opioid analgesic
levetiracetam	[no description available]	medium	1	pyrrolidin-2-ones	anticonvulsant; environmental contaminant; xenobiotic
nabilone	[no description available]	medium	1
naloxone	[no description available]	medium	1	morphinane alkaloid; organic heteropentacyclic compound; tertiary alcohol	antidote to opioid poisoning; central nervous system depressant; mu-opioid receptor antagonist
oxycodone	[no description available]	medium	1	organic heteropentacyclic compound; semisynthetic derivative	antitussive; mu-opioid receptor agonist; opioid analgesic
oxymorphone	[no description available]	medium	1	morphinane alkaloid
vitamin k 1	[no description available]	medium	1	phylloquinones; vitamin K	cofactor; human metabolite; plant metabolite
sirolimus	[no description available]	medium	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
trospium chloride	[no description available]	medium	1
morphine	[no description available]	medium	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
deamino arginine vasopressin	[no description available]	medium	1	heterodetic cyclic peptide	diagnostic agent; renal agent; vasopressin receptor agonist
dexmedetomidine	[no description available]	medium	1	medetomidine	alpha-adrenergic agonist; analgesic; non-narcotic analgesic; sedative
goserelin	[no description available]	medium	1	organic molecular entity
nalbuphine	[no description available]	medium	1	organic heteropentacyclic compound	mu-opioid receptor antagonist; opioid analgesic
nateglinide	[no description available]	medium	1	phenylalanine derivative
vinorelbine	[no description available]	medium	1	acetate ester; methyl ester; organic heteropentacyclic compound; organic heterotetracyclic compound; ring assembly; vinca alkaloid	antineoplastic agent; photosensitizing agent
silodosin	[no description available]	medium	1	indolecarboxamide
levorphanol	[no description available]	medium	1	morphinane alkaloid
dextromethorphan	[no description available]	medium	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
butorphanol	[no description available]	medium	1	morphinane alkaloid	antitussive; kappa-opioid receptor agonist; mu-opioid receptor agonist; opioid analgesic
cefixime	[no description available]	medium	1	cephalosporin	antibacterial drug; drug allergen
ramipril	[no description available]	medium	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
verteporfin	[no description available]	medium	1
n-methylscopolamine bromide	[no description available]	medium	1
bleomycin	[no description available]	medium	1	bleomycin	antineoplastic agent; metabolite
enalaprilat anhydrous	[no description available]	medium	1	dicarboxylic acid; dipeptide	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor
cefuroxime	[no description available]	medium	1	3-(carbamoyloxymethyl)cephalosporin; furans; oxime O-ether	drug allergen
ceftriaxone	[no description available]	medium	1	1,2,4-triazines; 1,3-thiazoles; cephalosporin; oxime O-ether	antibacterial drug; drug allergen; EC 3.5.2.6 (beta-lactamase) inhibitor
cefepime	[no description available]	medium	1	cephalosporin; oxime O-ether	antibacterial drug
trandolapril	[no description available]	medium	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
pregabalin	[no description available]	medium	1	gamma-amino acid	anticonvulsant; calcium channel blocker
alvimopan anhydrous	[no description available]	medium	1	peptide
aliskiren	[no description available]	medium	1	monocarboxylic acid amide; monomethoxybenzene	antihypertensive agent
cefotaxime	[no description available]	medium	1	1,3-thiazoles; cephalosporin; oxime O-ether	antibacterial drug; drug allergen
cefpodoxime	[no description available]	medium	1	carboxylic acid; cephalosporin	antibacterial drug
palonosetron	[no description available]	medium	1	azabicycloalkane; delta-lactam; organic heterotricyclic compound	antiemetic; serotonergic antagonist
rifaximin	[no description available]	medium	1	acetate ester; cyclic ketal; lactam; macrocycle; organic heterohexacyclic compound; rifamycins; semisynthetic derivative	antimicrobial agent; gastrointestinal drug; orphan drug
everolimus	[no description available]	medium	1	cyclic acetal; cyclic ketone; ether; macrolide lactam; primary alcohol; secondary alcohol	anticoronaviral agent; antineoplastic agent; geroprotector; immunosuppressive agent; mTOR inhibitor
ixabepilone	[no description available]	medium	1	1,3-thiazoles; beta-hydroxy ketone; epoxide; lactam; macrocycle	antineoplastic agent; microtubule-destabilising agent
ceftizoxime	[no description available]	medium	1	cephalosporin	antibacterial drug
cefdinir	[no description available]	medium	1	cephalosporin; ketoxime	antibacterial drug
etonogestrel	[no description available]	medium	1	17beta-hydroxy steroid; 3-oxo-Delta(4) steroid; terminal acetylenic compound	contraceptive drug; female contraceptive drug; progestin
temsirolimus	[no description available]	medium	1	macrolide lactam
dutasteride	[no description available]	medium	1	(trifluoromethyl)benzenes; aza-steroid; delta-lactam	antihyperplasia drug; EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor
fesoterodine	[no description available]	medium	1	diarylmethane
gemifloxacin	[no description available]	medium	1	1,8-naphthyridine derivative; fluoroquinolone antibiotic; monocarboxylic acid; quinolone antibiotic	antibacterial drug; antimicrobial agent; topoisomerase IV inhibitor
dexlansoprazole	[no description available]	medium	1	benzimidazoles; sulfoxide
fosinopril	[no description available]	medium	1
armodafinil	[no description available]	medium	1	2-[(diphenylmethyl)sulfinyl]acetamide	central nervous system stimulant; eugeroic
sincalide	[no description available]	medium	1	oligopeptide
tapentadol	[no description available]	medium	1	alkylbenzene
pentagastrin	[no description available]	medium	1	organic molecular entity
cefditoren	[no description available]	medium	1	carboxylic acid; cephalosporin	antibacterial drug
prasugrel hydrochloride	[no description available]	medium	1
bms 477118	[no description available]	medium	1	adamantanes; azabicycloalkane; monocarboxylic acid amide; nitrile; tertiary alcohol	EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor; hypoglycemic agent
milnacipran	[no description available]	medium	1	acetamides
scopolamine hydrobromide	[no description available]	medium	1
bivalirudin	[no description available]	medium	1	polypeptide	anticoagulant; EC 3.4.21.5 (thrombin) inhibitor
enfuvirtide	[no description available]	medium	1
ganirelix	[no description available]	medium	1	polypeptide
teriparatide	[no description available]	medium	1	polypeptide
salmon calcitonin	[no description available]	medium	1	heterodetic cyclic peptide; peptide hormone; polypeptide	bone density conservation agent; metabolite
ly-146032	[no description available]	medium	1	heterodetic cyclic peptide; lipopeptide antibiotic; lipopeptide; macrocycle; macrolide	antibacterial drug; bacterial metabolite; calcium-dependent antibiotics
acetyl-2-naphthylalanyl-3-chlorophenylalanyl-1-oxohexadecyl-seryl-4-aminophenylalanyl(hydroorotyl)-4-aminophenylalanyl(carbamoyl)-leucyl-ilys-prolyl-alaninamide	[no description available]	medium	1	polypeptide
exenatide	[no description available]	medium	1
mesna	[no description available]	medium	1	organosulfonic acid
sodium lactate	[no description available]	medium	1	lactate salt; organic sodium salt	food acidity regulator; food preservative
sodium iothalamate	[no description available]	medium	1
cetrorelix	[no description available]	medium	1	oligopeptide	antineoplastic agent; GnRH antagonist
raltegravir	[no description available]	medium	1	1,2,4-oxadiazole; dicarboxylic acid amide; hydroxypyrimidine; monofluorobenzenes; pyrimidone; secondary carboxamide	antiviral drug; HIV-1 integrase inhibitor
demeclocycline	[no description available]	medium	1
tigecycline	[no description available]	medium	1
fertinex	[no description available]	medium	1
entecavir	[no description available]	medium	1	2-aminopurines; oxopurine; primary alcohol; secondary alcohol	antiviral drug; EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor
valacyclovir	[no description available]	medium	1	L-valyl ester	antiviral drug
sildenafil	[no description available]	medium	1	piperazines; pyrazolopyrimidine; sulfonamide	EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor; vasodilator agent
olanzapine	[no description available]	medium	1	benzodiazepine; N-arylpiperazine; N-methylpiperazine	antiemetic; dopaminergic antagonist; histamine antagonist; muscarinic antagonist; second generation antipsychotic; serotonergic antagonist; serotonin uptake inhibitor
vardenafil	[no description available]	medium	1	imidazotriazine; N-alkylpiperazine; N-sulfonylpiperazine	EC 3.1.4.* (phosphoric diester hydrolase) inhibitor; vasodilator agent
leucovorin	[no description available]	medium	1	formyltetrahydrofolic acid	Escherichia coli metabolite; mouse metabolite
rifapentine	[no description available]	medium	1	N-alkylpiperazine; N-iminopiperazine; rifamycins	antitubercular agent; leprostatic drug
bl 4162a	[no description available]	medium	1	imidazoquinazoline	anticoagulant; antifibrinolytic drug; cardiovascular drug; platelet aggregation inhibitor
tegaserod	[no description available]	medium	1	carboxamidine; guanidines; hydrazines; indoles	gastrointestinal drug; serotonergic agonist
pemetrexed	[no description available]	medium	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
valganciclovir	[no description available]	medium	1	L-valyl ester; purines	antiviral drug; prodrug
aprepitant	[no description available]	medium	1	(trifluoromethyl)benzenes; cyclic acetal; morpholines; triazoles	antidepressant; antiemetic; neurokinin-1 receptor antagonist; peripheral nervous system drug; substance P receptor antagonist
fosaprepitant	[no description available]	medium	1	(trifluoromethyl)benzenes; cyclic acetal; morpholines; phosphoramide; triazoles	antiemetic; neurokinin-1 receptor antagonist; prodrug
levomefolate calcium	[no description available]	medium	1	organic calcium salt	antidepressant
dexibuprofen	[no description available]	medium	1	ibuprofen	non-narcotic analgesic; non-steroidal anti-inflammatory drug
butibufen	[no description available]	medium	1	monoterpenoid
n-(3-(4-chlorophenyl)-2-(3-cyanophenyl)-1-methylpropyl)-2-methyl-2-((5-(trifluoromethyl)pyridin-2-yl)oxy)propanamide	[no description available]	medium	1	stilbenoid
acetic acid	[no description available]	medium	1	monocarboxylic acid	antimicrobial food preservative; Daphnia magna metabolite; food acidity regulator; protic solvent
ibuprofen acyl glucuronide	[no description available]	medium	1	terpene glycoside
epirizole	[no description available]	medium	1	aromatic ether
enprofylline	[no description available]	low	0	oxopurine	anti-arrhythmia drug; anti-asthmatic drug; bronchodilator agent; non-steroidal anti-inflammatory drug
acemetacin	[no description available]	medium	0	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
alminoprofen	[no description available]	medium	0	amino acid; monocarboxylic acid; secondary amino compound; substituted aniline	antipyretic; antirheumatic drug; cyclooxygenase 2 inhibitor; EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor; EC 3.1.1.4 (phospholipase A2) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug
amfenac	[no description available]	low	0	amino acid; benzophenones; oxo monocarboxylic acid; primary amino compound; substituted aniline	antipyretic; cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug
ampyrone	[no description available]	low	0	primary amino compound; pyrazolone	antipyretic; antirheumatic drug; drug metabolite; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; marine xenobiotic metabolite; non-narcotic analgesic; non-steroidal anti-inflammatory drug; peripheral nervous system drug
amlexanox	[no description available]	medium	0	monocarboxylic acid; pyridochromene	anti-allergic agent; anti-ulcer drug; non-steroidal anti-inflammatory drug
amodiaquine	[no description available]	low	0	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
ampiroxicam	[no description available]	low	0	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
antipyrine	[no description available]	low	0	pyrazolone	antipyretic; cyclooxygenase 3 inhibitor; environmental contaminant; non-narcotic analgesic; non-steroidal anti-inflammatory drug; xenobiotic
acetovanillone	[no description available]	low	0	acetophenones; aromatic ketone; methyl ketone	antirheumatic drug; EC 1.6.3.1. [NAD(P)H oxidase (H2O2-forming)] inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug; peripheral nervous system drug; plant metabolite
bufexamac	[no description available]	low	0	aromatic ether; hydroxamic acid	antipyretic; non-narcotic analgesic; non-steroidal anti-inflammatory drug
carprofen	[no description available]	low	0	carbazoles; organochlorine compound	EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-steroidal anti-inflammatory drug; photosensitizing agent
clofazimine	[no description available]	low	0	monochlorobenzenes; phenazines	dye; leprostatic drug; non-steroidal anti-inflammatory drug
4-biphenylylacetic acid	[no description available]	medium	0	biphenyls; monocarboxylic acid	non-steroidal anti-inflammatory drug
fenbufen	[no description available]	low	0	4-oxo monocarboxylic acid; biphenyls	non-steroidal anti-inflammatory drug
indoprofen	[no description available]	medium	0	gamma-lactam; isoindoles; monocarboxylic acid	EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug
propyphenazone	[no description available]	low	0	pyrazolone	non-narcotic analgesic; non-steroidal anti-inflammatory drug; peripheral nervous system drug
kebuzone	[no description available]	low	0	methyl ketone; pyrazolidines	non-narcotic analgesic; non-steroidal anti-inflammatory drug
loxoprofen	[no description available]	medium	0	cyclopentanones; monocarboxylic acid	antipyretic; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug; prodrug
metiazinic acid	[no description available]	low	0	phenothiazines	drug allergen; non-steroidal anti-inflammatory drug
oxyphenbutazone	[no description available]	low	0	phenols; pyrazolidines	antimicrobial agent; antineoplastic agent; antipyretic; drug metabolite; gout suppressant; non-narcotic analgesic; non-steroidal anti-inflammatory drug; xenobiotic metabolite
proglumetacin	[no description available]	low	0	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
rofecoxib	[no description available]	low	0	butenolide; sulfone	analgesic; cyclooxygenase 2 inhibitor; non-steroidal anti-inflammatory drug
suprofen	[no description available]	medium	0	aromatic ketone; monocarboxylic acid; thiophenes	antirheumatic drug; drug allergen; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug; peripheral nervous system drug
suxibuzone	[no description available]	medium	0	hemisuccinate; monocarboxylic acid; pyrazolidines	antirheumatic drug; non-narcotic analgesic; non-steroidal anti-inflammatory drug; peripheral nervous system drug; prodrug
tiaprofenic acid	[no description available]	medium	0	aromatic ketone; monocarboxylic acid; thiophenes	drug allergen; non-steroidal anti-inflammatory drug
aminopyrine	[no description available]	low	0	pyrazolone; tertiary amino compound	antipyretic; environmental contaminant; non-narcotic analgesic; non-steroidal anti-inflammatory drug; xenobiotic
noramidopyrine	[no description available]	low	0	pyrazoles; secondary amino compound	antipyretic; drug metabolite; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug; opioid analgesic; peripheral nervous system drug
2-methoxybenzoic acid	[no description available]	low	0	methoxybenzoic acid	flavouring agent; non-steroidal anti-inflammatory drug
benzydamine	[no description available]	low	0	aromatic ether; indazoles; tertiary amino compound	analgesic; central nervous system stimulant; hallucinogen; local anaesthetic; non-steroidal anti-inflammatory drug
mofebutazone	[no description available]	low	0	pyrazolidines	non-narcotic analgesic; non-steroidal anti-inflammatory drug
acetosyringone	[no description available]	low	0	acetophenones; dimethoxybenzene; phenols	anti-asthmatic drug; non-narcotic analgesic; non-steroidal anti-inflammatory drug; peripheral nervous system drug; plant metabolite
bumadizone	[no description available]	medium	0	carbohydrazide; monocarboxylic acid	antipyretic; non-steroidal anti-inflammatory drug
apazone	[no description available]	low	0	benzotriazines	non-steroidal anti-inflammatory drug; uricosuric drug
clonixin	[no description available]	low	0	aminopyridine; organochlorine compound; pyridinemonocarboxylic acid	antipyretic; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; lipoxygenase inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug; platelet aggregation inhibitor; vasodilator agent
oxamethacin	[no description available]	low	0	aromatic ether; hydroxamic acid; N-acylindole; organochlorine compound	EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug
flunixin	[no description available]	low	0	aminopyridine; organofluorine compound; pyridinemonocarboxylic acid	antipyretic; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug
flunixin meglumine	[no description available]	low	0	organoammonium salt	antipyretic; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug
pirfenidone	[no description available]	low	0	pyridone	antipyretic; non-narcotic analgesic; non-steroidal anti-inflammatory drug
fendosal	[no description available]	low	0	benzoindole; monohydroxybenzoic acid; pyrroles	non-narcotic analgesic; non-steroidal anti-inflammatory drug
nedocromil	[no description available]	low	0	dicarboxylic acid; organic heterotricyclic compound	anti-allergic agent; anti-asthmatic drug; non-steroidal anti-inflammatory drug
tepoxalin	[no description available]	low	0	aromatic ether; hydroxamic acid; monochlorobenzenes; pyrazoles	antipyretic; apoptosis inhibitor; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; immunomodulator; lipoxygenase inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug
adapalene	[no description available]	medium	0	adamantanes; monocarboxylic acid; naphthoic acid	dermatologic drug; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor; non-steroidal anti-inflammatory drug
fenoprofen calcium	[no description available]	low	0	hydrate	antipyretic; cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug
baicalin	[no description available]	low	0	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
ibuproxam	[no description available]	low	0	hydroxamic acid	iron chelator; non-narcotic analgesic; non-steroidal anti-inflammatory drug
lonazolac	[no description available]	medium	0	monocarboxylic acid; monochlorobenzenes; pyrazoles	antineoplastic agent; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug
miroprofen	[no description available]	medium	0	imidazopyridine; monocarboxylic acid	antipyretic; non-narcotic analgesic; non-steroidal anti-inflammatory drug; platelet aggregation inhibitor
corilagin	[no description available]	low	0	ellagitannin; gallate ester	antihypertensive agent; antioxidant; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; non-steroidal anti-inflammatory drug
difenpiramide	[no description available]	low	0	biphenyls; monocarboxylic acid amide; pyridines	antipyretic; non-narcotic analgesic; non-steroidal anti-inflammatory drug
nitroflurbiprofen	[no description available]	low	0	biphenyls; carboxylic ester; nitrate ester; organofluorine compound	cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor; EC 1.14.13.39 (nitric oxide synthase) inhibitor; geroprotector; non-steroidal anti-inflammatory drug; vasodilator agent
parecoxib	[no description available]	low	0	isoxazoles; N-sulfonylcarboxamide	cyclooxygenase 2 inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug; prodrug
mk 0663	[no description available]	low	0	bipyridines; organochlorine compound; sulfone	cyclooxygenase 2 inhibitor; non-steroidal anti-inflammatory drug
garenoxacin	[no description available]	low	0	aromatic ether; cyclopropanes; isoindoles; organofluorine compound; quinolinemonocarboxylic acid; quinolone antibiotic	antibacterial drug; non-steroidal anti-inflammatory drug
nepafenac	[no description available]	low	0	monocarboxylic acid amide	cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug; prodrug
firocoxib	[no description available]	low	0	butenolide; cyclopropanes; enol ether; sulfone	antineoplastic agent; cyclooxygenase 2 inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug
cimicoxib	[no description available]	low	0	aromatic ether; imidazoles; organochlorine compound; organofluorine compound; sulfonamide	cyclooxygenase 2 inhibitor; non-steroidal anti-inflammatory drug
salicin	[no description available]	low	0	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
tolfenamic acid	[no description available]	low	0	aminobenzoic acid; organochlorine compound; secondary amino compound	EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; EC 2.7.1.33 (pantothenate kinase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug
dexketoprofen	[no description available]	medium	0	benzophenones; monocarboxylic acid	cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug
naproxol	[no description available]	low	0	aromatic ether	antipyretic; non-narcotic analgesic; non-steroidal anti-inflammatory drug
deracoxib	[no description available]	low	0	organofluorine compound; pyrazoles; sulfonamide	cyclooxygenase 2 inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug
lysine clonixinate	[no description available]	low	0	organoammonium salt	antipyretic; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; lipoxygenase inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug; platelet aggregation inhibitor; vasodilator agent
sc 560	[no description available]	low	0	aromatic ether; monochlorobenzenes; organofluorine compound; pyrazoles	angiogenesis modulating agent; antineoplastic agent; apoptosis inducer; cyclooxygenase 1 inhibitor; non-steroidal anti-inflammatory drug
apigetrin	[no description available]	low	0	beta-D-glucoside; dihydroxyflavone; glycosyloxyflavone; monosaccharide derivative	antibacterial agent; metabolite; non-steroidal anti-inflammatory drug
caryophyllene	[no description available]	low	0	beta-caryophyllene	fragrance; insect attractant; metabolite; non-steroidal anti-inflammatory drug
rosmarinic acid	[no description available]	medium	0	carboxylic ester; monocarboxylic acid; phenylpropanoid; polyphenol	antioxidant; EC 1.1.1.21 (aldehyde reductase) inhibitor; non-steroidal anti-inflammatory drug; peripheral nervous system drug; plant metabolite; serine proteinase inhibitor
sulindac sulfide	[no description available]	medium	0	aryl sulfide; monocarboxylic acid; organofluorine compound	antineoplastic agent; apoptosis inducer; non-steroidal anti-inflammatory drug
bay 11-7082	[no description available]	low	0	nitrile; sulfone	apoptosis inducer; EC 2.7.11.10 (IkappaB kinase) inhibitor; EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor; non-steroidal anti-inflammatory drug; platelet aggregation inhibitor
robenacoxib	[no description available]	medium	0	aromatic amino acid; monocarboxylic acid; organofluorine compound; phenylacetic acids; secondary amino compound	cyclooxygenase 2 inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug
parthenolide	[no description available]	low	0	sesquiterpene lactone	drug allergen; inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug; peripheral nervous system drug
4-(5-(4-fluorophenyl)-3-(trifluoromethyl)-1h-pyrazol-1-yl)benzenesulfonamide	[no description available]	low	0	organofluorine compound; pyrazoles; sulfonamide	cyclooxygenase 2 inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug
naproxen-n-butyl nitrate	[no description available]	low	0	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
apremilast	[no description available]	low	0	aromatic ether; N-acetylarylamine; phthalimides; sulfone	non-steroidal anti-inflammatory drug; phosphodiesterase IV inhibitor
sodium bromfenac	[no description available]	low	0	hydrate	non-narcotic analgesic; non-steroidal anti-inflammatory drug
tofisopam	[no description available]	low	0	organic sodium salt	antipyretic; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug
meclofenamate sodium anhydrous	[no description available]	low	0	hydrate	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
tolmetin sodium	[no description available]	low	0	hydrate; organic sodium salt	EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-steroidal anti-inflammatory drug
naproxen sodium	[no description available]	low	0	organic sodium salt	antipyretic; cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug
an2728	[no description available]	low	0	aromatic ether; benzoxaborole; nitrile	antipsoriatic; non-steroidal anti-inflammatory drug; phosphodiesterase IV inhibitor
[5-fluoro-1-(4-isopropylbenzylidene)-2-methylinden-3-yl]acetic acid	[no description available]	low	0	organofluorine compound	non-steroidal anti-inflammatory drug
mobiflex	[no description available]	low	0	heteroaryl hydroxy compound; monocarboxylic acid amide; pyridines; thienothiazine	antipyretic; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug
teriflunomide	[no description available]	low	0	(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
lornoxicam	[no description available]	low	0	heteroaryl hydroxy compound; monocarboxylic acid amide; organochlorine compound; pyridines; thienothiazine	antipyretic; non-narcotic analgesic; non-steroidal anti-inflammatory drug
dimethyl sulfoxide	[no description available]	low	0	sulfoxide; volatile organic compound	alkylating agent; antidote; Escherichia coli metabolite; geroprotector; MRI contrast agent; non-narcotic analgesic; polar aprotic solvent; radical scavenger
dipyrone	[no description available]	low	0	amino sulfonic acid; pyrazoles	anti-inflammatory agent; antipyretic; antirheumatic drug; cyclooxygenase 3 inhibitor; non-narcotic analgesic; peripheral nervous system drug; prodrug
methoxyflurane	[no description available]	low	0	ether; organochlorine compound; organofluorine compound	hepatotoxic agent; inhalation anaesthetic; nephrotoxic agent; non-narcotic analgesic
phenazopyridine	[no description available]	low	0	diaminopyridine; monoazo compound	anticoronaviral agent; carcinogenic agent; local anaesthetic; non-narcotic analgesic
salicylamide	[no description available]	low	0	phenols; salicylamides	antirheumatic drug; non-narcotic analgesic
2-thiosalicylic acid	[no description available]	low	0	sulfanylbenzoic acid	antipyretic; non-narcotic analgesic
carbachol	[no description available]	low	0	ammonium salt; carbamate ester	cardiotonic drug; miotic; muscarinic agonist; nicotinic acetylcholine receptor agonist; non-narcotic analgesic
ergotamine	[no description available]	low	0	peptide ergot alkaloid	alpha-adrenergic agonist; mycotoxin; non-narcotic analgesic; oxytocic; serotonergic agonist; vasoconstrictor agent
dihydroergotamine mesylate	[no description available]	low	0	methanesulfonate salt	non-narcotic analgesic; serotonergic agonist; vasoconstrictor agent
methotrimeprazine	[no description available]	low	0	phenothiazines; tertiary amine	anticoronaviral agent; cholinergic antagonist; dopaminergic antagonist; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; non-narcotic analgesic; phenothiazine antipsychotic drug; serotonergic antagonist
tetrahydropalmatine	[no description available]	low	0	an (S)-7,8,13,14-tetrahydroprotoberberine; berberine alkaloid; organic heterotetracyclic compound	adrenergic agent; dopaminergic antagonist; non-narcotic analgesic
friedelin	[no description available]	low	0	cyclic terpene ketone; pentacyclic triterpenoid	anti-inflammatory drug; antipyretic; non-narcotic analgesic; plant metabolite
dipyrone	[no description available]	low	0	organic sodium salt	anti-inflammatory agent; antipyretic; antirheumatic drug; cyclooxygenase 3 inhibitor; non-narcotic analgesic; peripheral nervous system drug; prodrug
ulixacaltamide	[no description available]	low	0	benzamides; monochlorobenzenes; monofluorobenzenes; piperidines; secondary carboxamide	non-narcotic analgesic; T-type calcium channel blocker
2-nitropropane	[no description available]	low	0	secondary nitroalkane	carcinogenic agent; hepatotoxic agent; polar aprotic solvent; xenobiotic
diethylnitrosamine	[no description available]	low	0	nitrosamine	carcinogenic agent; hepatotoxic agent; mutagen
2-dichlorobenzene	[no description available]	low	0	dichlorobenzene	hepatotoxic agent; metabolite
furan	[no description available]	low	0	furans; mancude organic heteromonocyclic parent; monocyclic heteroarene	carcinogenic agent; hepatotoxic agent; Maillard reaction product
2-methylfuran	[no description available]	low	0	furans; volatile organic compound	flavouring agent; fuel; hepatotoxic agent; human urinary metabolite; plant metabolite
cadmium nitrate	[no description available]	low	0	cadmium salt; inorganic nitrate salt	carcinogenic agent; genotoxin; hepatotoxic agent
paroxetine hydrochloride	[no description available]	low	0	hydrochloride	antidepressant; anxiolytic drug; hepatotoxic agent; P450 inhibitor; serotonin uptake inhibitor
synthalin a	[no description available]	low	0	guanidines	hepatotoxic agent; hypoglycemic agent; nephrotoxin
mepanipyrim	[no description available]	low	0	acetylenic compound; aminopyrimidine; anilinopyrimidine fungicide; secondary amino compound	antifungal agrochemical; aryl hydrocarbon receptor agonist; hepatotoxic agent
tosufloxacin, 4-toluene sulfonate	[no description available]	low	0	racemate	antiinfective agent; antimicrobial agent; DNA synthesis inhibitor; hepatotoxic agent; topoisomerase IV inhibitor
indospicine	[no description available]	low	0	carboxamidine; non-proteinogenic L-alpha-amino acid	hepatotoxic agent; plant metabolite
genipin	[no description available]	low	0	iridoid monoterpenoid	anti-inflammatory agent; antioxidant; apoptosis inhibitor; cross-linking reagent; hepatotoxic agent; uncoupling protein inhibitor
polidocanol	[no description available]	low	0	hydroxypolyether	hepatotoxic agent; nonionic surfactant; sclerotherapy agent
n-methylthiourea	[no description available]	low	0	thioureas	drug metabolite; hepatotoxic agent; human xenobiotic metabolite
paroxetine maleate	[no description available]	low	0	maleate salt	antidepressant; anxiolytic drug; hepatotoxic agent; P450 inhibitor; serotonin uptake inhibitor
nifurtoinol	[no description available]	low	0	hydrazone; imidazolidine-2,4-dione; nitrofuran antibiotic; organonitrogen heterocyclic antibiotic	antibacterial drug; antiinfective agent; hepatotoxic agent
mocetinostat	[no description available]	low	0	aminopyrimidine; benzamides; pyridines; secondary amino compound; secondary carboxamide; substituted aniline	antineoplastic agent; apoptosis inducer; autophagy inducer; cardioprotective agent; EC 3.5.1.98 (histone deacetylase) inhibitor; hepatotoxic agent
cp 724714	[no description available]	low	0	2-methoxy-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-quinazolinyl]prop-2-enyl]acetamide	antineoplastic agent; apoptosis inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; hepatotoxic agent
regorafenib	[no description available]	low	0	(trifluoromethyl)benzenes; aromatic ether; monochlorobenzenes; monofluorobenzenes; phenylureas; pyridinecarboxamide	antineoplastic agent; hepatotoxic agent; tyrosine kinase inhibitor
tricin	[no description available]	low	0	3'-methoxyflavones; dimethoxyflavone; trihydroxyflavone	EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; metabolite
aiphanol	[no description available]	low	0	aromatic ether; benzodioxine; lignan; stilbenoid	EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor
2,3,6,8-tetrahydroxy-1-(3-methylbut-2-enyl)-5-(2-methylbut-3-en-2-yl)-9h-xanthen-9-one	[no description available]	low	0	polyphenol; xanthones	anti-inflammatory agent; antineoplastic agent; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; metabolite
dihydro-3-coumaric acid	[no description available]	low	0	monocarboxylic acid	Escherichia coli metabolite; human xenobiotic metabolite
3-phenylpropionic acid	[no description available]	low	0	benzenes; monocarboxylic acid	antifungal agent; human metabolite; plant metabolite
2-(3-pyridine)acetic acid	[no description available]	low	0	monocarboxylic acid; pyridines	human xenobiotic metabolite
gamma-aminobutyric acid	[no description available]	low	0	amino acid zwitterion; gamma-amino acid; monocarboxylic acid	human metabolite; neurotransmitter; Saccharomyces cerevisiae metabolite; signalling molecule
4-hydroxyphenylacetic acid	[no description available]	low	0	monocarboxylic acid; phenols	fungal metabolite; human metabolite; mouse metabolite; plant metabolite
formic acid	[no description available]	low	0	monocarboxylic acid	antibacterial agent; astringent; metabolite; protic solvent; solvent
aminooxyacetic acid	[no description available]	low	0	amino acid; hydroxylamines; monocarboxylic acid	anticonvulsant; EC 2.6.1.19 (4-aminobutyrate--2-oxoglutarate transaminase) inhibitor; EC 4.2.1.22 (cystathionine beta-synthase) inhibitor; nootropic agent
4-oxo-4-(3-pyridyl)butanoic acid	[no description available]	low	0	aromatic ketone; monocarboxylic acid; pyridines
gamma-guanidinobutyric acid	[no description available]	low	0	guanidines; monocarboxylic acid; zwitterion	fungal metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite
1-aminocyclopropane-1-carboxylic acid	[no description available]	low	0	amino acid zwitterion; monocarboxylic acid; non-proteinogenic alpha-amino acid	ethylene releasers; plant metabolite
phosphonoacetic acid	[no description available]	low	0	monocarboxylic acid; phosphonic acids	antiviral agent; EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor
5,6-dihydroorotate	[no description available]	low	0	monocarboxylic acid; N-acylurea; pyrimidinemonocarboxylic acid; secondary amide
hydantoin-5-propionic acid	[no description available]	low	0	imidazolidine-2,4-dione; monocarboxylic acid	metabolite; mouse metabolite
indoleacetic acid	[no description available]	low	0	indole-3-acetic acids; monocarboxylic acid	auxin; human metabolite; mouse metabolite; plant hormone; plant metabolite
melilotic acid	[no description available]	low	0	monocarboxylic acid; phenols	bacterial xenobiotic metabolite; fungal xenobiotic metabolite; human xenobiotic metabolite; plant metabolite
phenylacetic acid	[no description available]	low	0	benzenes; monocarboxylic acid; phenylacetic acids	allergen; Aspergillus metabolite; auxin; EC 6.4.1.1 (pyruvate carboxylase) inhibitor; Escherichia coli metabolite; human metabolite; plant growth retardant; plant metabolite; Saccharomyces cerevisiae metabolite; toxin
phosphoenolpyruvate	[no description available]	low	0	carboxyalkyl phosphate; monocarboxylic acid	fundamental metabolite
4-(2,4-dichlorophenoxy)butyric acid	[no description available]	low	0	aromatic ether; monocarboxylic acid; organochlorine compound	agrochemical; phenoxy herbicide; synthetic auxin
homovanillic acid	[no description available]	low	0	guaiacols; monocarboxylic acid	human metabolite; mouse metabolite
alpha-methyl-m-tyrosine	[no description available]	low	0	monocarboxylic acid
aristolochic acid i	[no description available]	low	0	aristolochic acids; aromatic ether; C-nitro compound; cyclic acetal; monocarboxylic acid; organic heterotetracyclic compound	carcinogenic agent; metabolite; mutagen; nephrotoxin; toxin
metrizoate	[no description available]	low	0	monocarboxylic acid	radioopaque medium
carbidopa	[no description available]	low	0	benzenes; monocarboxylic acid
cetraxate	[no description available]	low	0	benzenes; monocarboxylic acid
chrysanthemic acid	[no description available]	low	0	cyclopropanes; monocarboxylic acid	plant metabolite
clofibric acid	[no description available]	low	0	aromatic ether; monocarboxylic acid; monochlorobenzenes	anticholesteremic drug; antilipemic drug; antineoplastic agent; herbicide; marine xenobiotic metabolite; PPARalpha agonist
enoxacin	[no description available]	low	0	1,8-naphthyridine derivative; amino acid; fluoroquinolone antibiotic; monocarboxylic acid; N-arylpiperazine; quinolone antibiotic	antibacterial drug; DNA synthesis inhibitor
fleroxacin	[no description available]	low	0	difluorobenzene; fluoroquinolone antibiotic; monocarboxylic acid; N-alkylpiperazine; quinolines	antibacterial drug; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; topoisomerase IV inhibitor
ici 204448	[no description available]	low	0	monocarboxylic acid
iopanoic acid	[no description available]	low	0	monocarboxylic acid
meclofenoxate	[no description available]	low	0	monocarboxylic acid
sarkolysin	[no description available]	low	0	monocarboxylic acid
3-Hydroxy-alpha-methyl-DL-tyrosine	[no description available]	low	0	benzenes; monocarboxylic acid
oxonic acid	[no description available]	low	0	1,3,5-triazines; monocarboxylic acid
oxyphencyclimine	[no description available]	low	0	monocarboxylic acid
pipemidic acid	[no description available]	low	0	amino acid; monocarboxylic acid; N-arylpiperazine; pyridopyrimidine; quinolone antibiotic	antibacterial drug; DNA synthesis inhibitor
piromidic acid	[no description available]	low	0	monocarboxylic acid; pyridopyrimidine; pyrrolidines; quinolone antibiotic; tertiary amino compound	antibacterial drug; DNA synthesis inhibitor
SU5402	[no description available]	low	0	monocarboxylic acid; oxindoles; pyrroles	fibroblast growth factor receptor antagonist
tosufloxacin	[no description available]	low	0	1,8-naphthyridine derivative; amino acid; aminopyrrolidine; monocarboxylic acid; organofluorine compound; primary amino compound; quinolone antibiotic; tertiary amino compound
tyropanoate	[no description available]	low	0	benzenes; monocarboxylic acid
trichloroacetic acid	[no description available]	low	0	monocarboxylic acid; organochlorine compound	carcinogenic agent; metabolite; mouse metabolite
dichloroacetic acid	[no description available]	low	0	monocarboxylic acid; organochlorine compound	astringent; marine metabolite
bis(p-chlorophenyl)acetic acid	[no description available]	low	0	monocarboxylic acid; monochlorobenzenes
2-phenylbutyric acid	[no description available]	low	0	benzenes; monocarboxylic acid	human xenobiotic metabolite
mecoprop	[no description available]	low	0	aromatic ether; monocarboxylic acid; monochlorobenzenes
fenoprop	[no description available]	low	0	monocarboxylic acid	phenoxy herbicide
piperonylic acid	[no description available]	low	0	aromatic carboxylic acid; benzodioxoles; monocarboxylic acid	antifungal agent; EC 1.14.14.91 ( trans-cinnamate 4-monooxygenase) inhibitor; plant metabolite; vulnerary
2-methyl-4-chlorophenoxy gamma-butyric acid	[no description available]	low	0	aromatic ether; monocarboxylic acid; monochlorobenzenes	environmental contaminant; phenoxy herbicide; xenobiotic
iophenoxic acid	[no description available]	low	0	benzenes; monocarboxylic acid
2-methylvaleric acid	[no description available]	low	0	branched-chain saturated fatty acid; methyl-branched fatty acid; monocarboxylic acid; short-chain fatty acid	flavouring agent; fragrance; plant metabolite
cyclohexanecarboxylic acid	[no description available]	low	0	monocarboxylic acid
diphenylacetic acid	[no description available]	low	0	monocarboxylic acid	xenobiotic metabolite
dichlorprop	[no description available]	low	0	aromatic ether; dichlorobenzene; monocarboxylic acid
amprotropine	[no description available]	low	0	monocarboxylic acid
cyanoacetic acid	[no description available]	low	0	monocarboxylic acid
difluoroacetic acid	[no description available]	low	0	monocarboxylic acid; organofluorine compound
5-methylpyrazole-3-carboxylic acid	[no description available]	low	0	monocarboxylic acid; pyrazoles	metabolite
hydantoic acid	[no description available]	low	0	monocarboxylic acid; N-acylglycine; ureas	rat metabolite; xenobiotic metabolite
abietic acid	[no description available]	low	0	abietane diterpenoid; monocarboxylic acid	plant metabolite
3,5-dibromotyrosine	[no description available]	low	0	monocarboxylic acid
3-aminobutyric acid	[no description available]	low	0	amino acid zwitterion; beta-amino acid; monocarboxylic acid	metabolite
4-carboxybenzaladehyde	[no description available]	low	0	benzaldehydes; benzoic acids; monocarboxylic acid	plant metabolite
3-hydroxybenzeneacetic acid	[no description available]	low	0	monocarboxylic acid; phenols	human xenobiotic metabolite
dibromoacetic acid	[no description available]	low	0	2-bromocarboxylic acid; monocarboxylic acid	apoptosis inducer; geroprotector; marine metabolite
hadacidin	[no description available]	low	0	aldehyde; monocarboxylic acid; N-hydroxy-alpha-amino-acid	antimicrobial agent; antineoplastic agent; Penicillium metabolite; teratogenic agent
3-hydroxypicolinic acid	[no description available]	low	0	monocarboxylic acid; monohydroxypyridine	MALDI matrix material
dihydroferulic acid	[no description available]	low	0	guaiacols; monocarboxylic acid; phenylpropanoid	antioxidant; human xenobiotic metabolite; mouse metabolite; plant metabolite
cyclopropanecarboxylic acid	[no description available]	low	0	cyclopropanes; monocarboxylic acid
(4-tert-Butyl-phenoxy)-acetic acid	[no description available]	low	0	monocarboxylic acid
4-chlorophenylacetic acid	[no description available]	low	0	monocarboxylic acid; monochlorobenzenes	xenobiotic metabolite
4-hydroxyphenoxyacetic acid	[no description available]	low	0	monocarboxylic acid
5-phenylvaleric acid	[no description available]	low	0	benzenes; monocarboxylic acid
2-(4-chlorophenoxy)propionic acid	[no description available]	low	0	monocarboxylic acid	phenoxy herbicide
phenoxyacetic acid	[no description available]	low	0	aromatic ether; monocarboxylic acid	allergen; Aspergillus metabolite; human xenobiotic metabolite; plant growth retardant
nafenopin	[no description available]	low	0	aromatic ether; monocarboxylic acid
3-phenylbutyric acid	[no description available]	low	0	benzenes; monocarboxylic acid	antibacterial agent; bacterial xenobiotic metabolite
ochratoxin b	[no description available]	low	0	isochromanes; monocarboxylic acid; N-acyl-L-phenylalanine; phenylalanine derivative	Aspergillus metabolite; calcium channel blocker; mycotoxin; Penicillium metabolite
cyclohexaneacetic acid	[no description available]	low	0	monocarboxylic acid
glucoheptonate	[no description available]	low	0	carbohydrate acid; monocarboxylic acid	metabolite
7-aminodesacetoxycephalosporanic acid	[no description available]	low	0	cephalosporin; monocarboxylic acid
butyl(3-carboxypropyl)nitrosamine	[no description available]	low	0	monocarboxylic acid; nitrosamine	carcinogenic agent
2-(4-(2,4-dichlorophenoxy)phenoxy)propionic acid	[no description available]	low	0	aromatic ether; dichlorobenzene; diether; monocarboxylic acid
lonidamine	[no description available]	low	0	dichlorobenzene; indazoles; monocarboxylic acid	antineoplastic agent; antispermatogenic agent; EC 2.7.1.1 (hexokinase) inhibitor; geroprotector
6-hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic acid	[no description available]	low	0	chromanol; monocarboxylic acid; phenols	antioxidant; ferroptosis inhibitor; neuroprotective agent; radical scavenger; Wnt signalling inhibitor
triclopyr	[no description available]	low	0	aromatic ether; chloropyridine; monocarboxylic acid	agrochemical; environmental contaminant; herbicide; xenobiotic
acifluorfen	[no description available]	low	0	aromatic ether; benzoic acids; C-nitro compound; monocarboxylic acid; organochlorine compound; organofluorine compound	agrochemical; EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor; herbicide
4,5-amino-3,5-dichloro-6-fluoro-2-pyridinyloxyacetic acid	[no description available]	low	0	aminopyridine; aromatic ether; monocarboxylic acid; organochlorine compound; organofluorine compound	environmental contaminant; herbicide; xenobiotic
haloxyfop	[no description available]	low	0	aromatic ether; monocarboxylic acid; organochlorine compound; organofluorine compound; pyridines
pefloxacin	[no description available]	low	0	fluoroquinolone antibiotic; monocarboxylic acid; N-alkylpiperazine; N-arylpiperazine; quinolone antibiotic; quinolone	antibacterial drug; antiinfective agent; DNA synthesis inhibitor
imazaquin	[no description available]	low	0	imidazolone; monocarboxylic acid; quinolinemonocarboxylic acid
difloxacin	[no description available]	low	0	fluoroquinolone antibiotic; monocarboxylic acid; monofluorobenzenes; N-alkylpiperazine; N-arylpiperazine; quinolone antibiotic; quinolone	antibacterial drug; Mycoplasma genitalium metabolite
brequinar	[no description available]	low	0	biphenyls; monocarboxylic acid; monofluorobenzenes; quinolinemonocarboxylic acid	anticoronaviral agent; antimetabolite; antineoplastic agent; antiviral agent; EC 1.3.5.2 [dihydroorotate dehydrogenase (quinone)] inhibitor; immunosuppressive agent; pyrimidine synthesis inhibitor
salvin	[no description available]	low	0	abietane diterpenoid; carbotricyclic compound; catechols; monocarboxylic acid	angiogenesis modulating agent; anti-inflammatory agent; antineoplastic agent; antioxidant; apoptosis inducer; food preservative; HIV protease inhibitor; plant metabolite
tetraiodothyroacetic acid	[no description available]	low	0	2-halophenol; aromatic ether; iodophenol; monocarboxylic acid	apoptosis inducer; human metabolite; thyroid hormone
etofibrate	[no description available]	low	0	monocarboxylic acid
fradafiban	[no description available]	low	0	carboxamidine; monocarboxylic acid; pyrrolidin-2-ones	platelet glycoprotein-IIb/IIIa receptor antagonist
phenylacetylglycine	[no description available]	low	0	monocarboxylic acid amide; monocarboxylic acid; N-acylglycine	human metabolite; mouse metabolite
binifibrate	[no description available]	low	0	monocarboxylic acid
5-imidazolepropionic acid	[no description available]	low	0	imidazoles; monocarboxylic acid
gr 117289	[no description available]	low	0	1-benzofurans; biaryl; imidazolyl carboxylic acid; monocarboxylic acid; organobromine compound; organochlorine compound; tetrazoles	angiotensin receptor antagonist; antihypertensive agent
alborixin	[no description available]	low	0	cyclic hemiketal; monocarboxylic acid; oxolanes; polyether antibiotic	ionophore
madecassic acid	[no description available]	low	0	monocarboxylic acid; pentacyclic triterpenoid; tetrol	antioxidant; plant metabolite
monotropein	[no description available]	low	0	beta-D-glucoside; cyclopentapyran; iridoid monoterpenoid; monocarboxylic acid; monosaccharide derivative	anti-inflammatory agent; metabolite
3-(3,4-dimethoxyphenyl)propanoic acid	[no description available]	low	0	dimethoxybenzene; monocarboxylic acid
n-methylhippuric acid	[no description available]	low	0	monocarboxylic acid; N-acylglycine	EC 1.1.1.21 (aldehyde reductase) inhibitor
methylimidazoleacetic acid	[no description available]	low	0	imidazoles; monocarboxylic acid	GABA agonist; metabolite
6-carboxyfluorescein	[no description available]	low	0	monocarboxylic acid
4-(2-thienyl)butyric acid	[no description available]	low	0	monocarboxylic acid; thiophenes	hapten
3-(trimethylsilyl)propionic acid	[no description available]	low	0	monocarboxylic acid; organosilicon compound	NMR chemical shift reference compound
3-(4'-hydroxyl-3',5'-dimethoxyphenyl)propionic acid	[no description available]	low	0	benzenes; monocarboxylic acid
ritalinic acid	[no description available]	low	0	monocarboxylic acid; piperidines	drug metabolite; marine xenobiotic metabolite
indole-1-acetic acid	[no description available]	low	0	indolyl carboxylic acid; monocarboxylic acid
(1-hydroxycyclopentyl)phenylacetic acid	[no description available]	low	0	monocarboxylic acid; tertiary alcohol
fluazifop	[no description available]	low	0	aromatic ether; monocarboxylic acid; organofluorine compound; pyridines
quinclorac	[no description available]	low	0	monocarboxylic acid; organochlorine compound; quinolinemonocarboxylic acid	agrochemical; herbicide; synthetic auxin
gypsogenin	[no description available]	low	0	aldehyde; monocarboxylic acid; pentacyclic triterpenoid; sapogenin
beta-hydroxyphenylpropionic acid	[no description available]	low	0	3-hydroxy carboxylic acid; monocarboxylic acid
salicylamide-2-acetic acid	[no description available]	low	0	monocarboxylic acid
dehydroabietic acid	[no description available]	low	0	abietane diterpenoid; carbotricyclic compound; monocarboxylic acid	allergen; metabolite
2,6-dichloroisonicotinic acid	[no description available]	low	0	monocarboxylic acid; organochlorine compound; pyridines	EC 1.11.1.11 (L-ascorbate peroxidase) inhibitor
1-phenazinecarboxylic acid	[no description available]	low	0	aromatic carboxylic acid; monocarboxylic acid; phenazines	antifungal agent; antimicrobial agent; bacterial metabolite
imidazoleacetic acid	[no description available]	low	0	imidazoles; monocarboxylic acid	metabolite; mouse metabolite
2'-(2-hydroxyphenyl)-2'-thiazoline-4'-carboxylic acid	[no description available]	low	0	imidothioate; monocarboxylic acid
alpha-methylphenylalanine	[no description available]	low	0	benzenes; monocarboxylic acid
aristolochic acid ii	[no description available]	low	0	aristolochic acids; aromatic ether; C-nitro compound; cyclic acetal; monocarboxylic acid; organic heterotetracyclic compound	carcinogenic agent; metabolite; mutagen; nephrotoxin; toxin
4'-hydroxydiclofenac	[no description available]	low	0	dichlorobenzene; monocarboxylic acid; phenols; secondary amino compound	allergen; drug metabolite
asiatic acid	[no description available]	low	0	monocarboxylic acid; pentacyclic triterpenoid; triol	angiogenesis modulating agent; metabolite
bw 245c	[no description available]	low	0	imidazolidine-2,4-dione; monocarboxylic acid; secondary alcohol
piscidic acid	[no description available]	low	0	benzenes; monocarboxylic acid
mitiglinide	[no description available]	low	0	benzenes; monocarboxylic acid
celastrol	[no description available]	low	0	monocarboxylic acid; pentacyclic triterpenoid	anti-inflammatory drug; antineoplastic agent; antioxidant; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; Hsp90 inhibitor; metabolite
4-carboxyfluorescein	[no description available]	low	0	monocarboxylic acid	fluorochrome
vadimezan	[no description available]	low	0	monocarboxylic acid; xanthones	antineoplastic agent
ectoine	[no description available]	low	0	1,4,5,6-tetrahydropyrimidines; carboxamidine; monocarboxylic acid; zwitterion	osmolyte
chrysobactin	[no description available]	low	0	catechols; dipeptide; monocarboxylic acid; primary alcohol; primary amino compound	bacterial metabolite; siderophore
cd 437	[no description available]	low	0	adamantanes; monocarboxylic acid; naphthoic acid; phenols	apoptosis inducer; retinoic acid receptor gamma agonist
agn 190299	[no description available]	low	0	monocarboxylic acid; pyridines; retinoid; thiochromane	keratolytic drug; teratogenic agent
3-bromotyrosine	[no description available]	low	0	monocarboxylic acid
varespladib	[no description available]	low	0	aromatic ether; benzenes; dicarboxylic acid monoamide; indoles; monocarboxylic acid; primary carboxamide	anti-inflammatory drug; antidote; EC 3.1.1.4 (phospholipase A2) inhibitor
clofibride	[no description available]	low	0	monocarboxylic acid
carbazic acid	[no description available]	low	0	monocarboxylic acid; one-carbon compound
endocrocin	[no description available]	low	0	monocarboxylic acid; phenols; trihydroxyanthraquinone	metabolite
3,5-diiodothyropropionic acid	[no description available]	low	0	aromatic ether; monocarboxylic acid; organoiodine compound; phenols
aristolochic acid D	[no description available]	low	0	aristolochic acids; aromatic ether; C-nitro compound; cyclic acetal; monocarboxylic acid; organic heterotetracyclic compound	carcinogenic agent; metabolite; nephrotoxin; toxin
3,5-dihydroxyphenylpropionic acid	[no description available]	low	0	benzenes; monocarboxylic acid
acetyl aleuritolic acid	[no description available]	low	0	acetate ester; monocarboxylic acid; pentacyclic triterpenoid	antineoplastic agent; plant metabolite
fukiic acid	[no description available]	low	0	benzenes; monocarboxylic acid
delta-1-piperidine-6-carboxylic acid	[no description available]	low	0	monocarboxylic acid; tetrahydropyridine	mammalian metabolite
aristolochic acid c	[no description available]	low	0	aristolochic acids; aromatic ether; C-nitro compound; cyclic acetal; monocarboxylic acid; organic heterotetracyclic compound	carcinogenic agent; metabolite; mutagen; nephrotoxin; toxin
3-hydroxy-5-cholestenoic acid	[no description available]	low	0	3beta-hydroxy-Delta(5)-steroid; 3beta-sterol; cholestanoid; monocarboxylic acid; steroid acid	bacterial metabolite
enrasentan	[no description available]	low	0	aromatic ether; benzodioxoles; indanes; monocarboxylic acid; monomethoxybenzene; primary alcohol	antihypertensive agent; endothelin receptor antagonist
quizalofop	[no description available]	low	0	aromatic ether; monocarboxylic acid; organochlorine compound; quinoxaline derivative
9-mercaptodethiobiotin	[no description available]	low	0	imidazolidinone; monocarboxylic acid; thiol; ureas	Escherichia coli metabolite
proclavaminic acid	[no description available]	low	0	amino acid zwitterion; azetidines; monocarboxylic acid
orantinib	[no description available]	low	0	monocarboxylic acid; oxindoles; pyrroles	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; vascular endothelial growth factor receptor antagonist
sandaracopimaric acid	[no description available]	low	0	monocarboxylic acid; pimarane diterpenoid; tricyclic diterpenoid	plant metabolite
7-methoxycoumarin-4-acetic acid	[no description available]	low	0	monocarboxylic acid	fluorochrome
monensin	[no description available]	low	0	cyclic hemiketal; monocarboxylic acid; polyether antibiotic; spiroketal	antifungal agent; coccidiostat; ionophore
isopimaric acid	[no description available]	low	0	carbotricyclic compound; diterpenoid; monocarboxylic acid
nanaomycin a	[no description available]	low	0	benzoisochromanequinone; monocarboxylic acid; organooxygen heterocyclic antibiotic; p-quinones	bacterial metabolite
theogallin	[no description available]	low	0	gallate ester; monocarboxylic acid; tertiary alcohol
bispyribac	[no description available]	low	0	aromatic ether; benzoic acids; monocarboxylic acid; pyrimidines	herbicide
pyochelin	[no description available]	low	0	monocarboxylic acid; phenols; thiazolidines	metabolite; siderophore
yersiniabactin	[no description available]	low	0	monocarboxylic acid; phenols; secondary alcohol; thiazolidines	bacterial metabolite; siderophore
mupirocin	[no description available]	low	0	alpha,beta-unsaturated carboxylic ester; epoxide; monocarboxylic acid; oxanes; secondary alcohol; triol	antibacterial drug; bacterial metabolite; protein synthesis inhibitor
gw 409544	[no description available]	low	0	monocarboxylic acid
steviol	[no description available]	low	0	bridged compound; ent-kaurane diterpenoid; monocarboxylic acid; tertiary allylic alcohol; tetracyclic diterpenoid	antineoplastic agent
bevirimat	[no description available]	low	0	dicarboxylic acid monoester; monocarboxylic acid; pentacyclic triterpenoid	HIV-1 maturation inhibitor; metabolite
bromochloroacetic acid	[no description available]	low	0	2-bromocarboxylic acid; monocarboxylic acid; organochlorine compound
neurosporaxanthin	[no description available]	low	0	apo carotenoid C35 terpenoid; monocarboxylic acid
canrenoic acid	[no description available]	low	0	3-oxo-Delta(4) steroid; monocarboxylic acid; steroid acid
2-(4-ethylphenoxy)acetic acid (4-nitrophenyl) ester	[no description available]	low	0	monocarboxylic acid
2-[4-(pyridin-4-ylmethylsulfamoyl)phenoxy]acetic acid methyl ester	[no description available]	low	0	monocarboxylic acid
2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]acetic acid	[no description available]	low	0	monocarboxylic acid
epalrestat	[no description available]	low	0	monocarboxylic acid; thiazolidines	EC 1.1.1.21 (aldehyde reductase) inhibitor
2-(4-bromophenoxy)acetic acid (5-phenyl-1,3,4-oxadiazol-2-yl)methyl ester	[no description available]	low	0	monocarboxylic acid
2-(2-cyanophenoxy)acetic acid [2-(2,5-dimethyl-1-prop-2-enyl-3-pyrrolyl)-2-oxoethyl] ester	[no description available]	low	0	monocarboxylic acid
2-(4-formylphenoxy)acetic acid [2-(4-methylanilino)-4-thiazolyl]methyl ester	[no description available]	low	0	monocarboxylic acid
2-[4-[2-(1-cyclohexenyl)ethylsulfamoyl]-2-methylphenoxy]acetic acid methyl ester	[no description available]	low	0	monocarboxylic acid
5-[4-(2-furylcarbonyl)piperazino]-5-oxo-3-phenylpentanoic acid	[no description available]	low	0	benzenes; monocarboxylic acid
olivetolic acid	[no description available]	low	0	benzoic acids; monocarboxylic acid; polyketide; resorcinols	metabolite
2-[2-chloro-6-ethoxy-4-[(3-methyl-5-oxo-1-phenyl-4-pyrazolylidene)methyl]phenoxy]acetic acid methyl ester	[no description available]	low	0	monocarboxylic acid
helvolic acid	[no description available]	low	0	3-oxo-Delta(1) steroid; acetate ester; monocarboxylic acid; steroid acid	antibacterial agent; fungal metabolite; mycotoxin
6-oxopiperidine-2-carboxylate	[no description available]	low	0	delta-lactam; monocarboxylic acid	bacterial metabolite
3-sulfinopropionic acid	[no description available]	low	0	monocarboxylic acid; organosulfinic acid
amibegron	[no description available]	low	0	monocarboxylic acid
ifetroban	[no description available]	low	0	benzenes; monocarboxylic acid
chuangxinmycin	[no description available]	low	0	indole alkaloid; monocarboxylic acid; thiinoindole	antibacterial agent; antimicrobial agent; bacterial metabolite; EC 6.1.1.2 (tryptophan--tRNA ligase) inhibitor
5-hydroxydiclofenac	[no description available]	low	0	dichlorobenzene; monocarboxylic acid; phenols; secondary amino compound	allergen; drug metabolite
2-oxindole-3-acetic acid	[no description available]	low	0	indole-3-acetic acids; monocarboxylic acid; oxindoles	plant metabolite
2-(4-(2-carboxyethyl)phenethylamino)-5'-n-ethylcarboxamidoadenosine	[no description available]	low	0	adenosines; dicarboxylic acid monoamide; monocarboxylic acid	adenosine A2A receptor agonist; anti-inflammatory agent
3-phenyl-3-(1-tetrazolyl)propanoic acid	[no description available]	low	0	benzenes; monocarboxylic acid
gw 7647	[no description available]	low	0	aryl sulfide; monocarboxylic acid; ureas	PPARalpha agonist
l 663536	[no description available]	low	0	aryl sulfide; indoles; monocarboxylic acid; monochlorobenzenes	antineoplastic agent; EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor; leukotriene antagonist
clopidogrel carboxylic acid	[no description available]	low	0	monocarboxylic acid; monochlorobenzenes; tertiary amino compound; thienopyridine	drug metabolite; marine xenobiotic metabolite
4-methylene-2-octyl-5-oxo-3-oxolanecarboxylic acid	[no description available]	low	0	gamma-lactone; monocarboxylic acid; tetrahydrofuranone
2-[4-(2,5-diphenyl-3,4-dihydropyrazol-3-yl)-2-methoxyphenoxy]acetic acid	[no description available]	low	0	monocarboxylic acid
sm 21	[no description available]	low	0	monocarboxylic acid
2-[4-chloro-2-[3-(4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid methyl ester	[no description available]	low	0	monocarboxylic acid
dinoprost	[no description available]	low	0	monocarboxylic acid; prostaglandins Falpha	human metabolite; mouse metabolite
sofalcone	[no description available]	low	0	aromatic ether; chalcones; monocarboxylic acid	anti-ulcer drug; antibacterial agent; gastrointestinal drug; plant metabolite
16,16-dimethylprostaglandin e2	[no description available]	low	0	cyclopentanones; monocarboxylic acid; prostanoid; secondary allylic alcohol	anti-ulcer drug; gastrointestinal drug; radiation protective agent
iloprost	[no description available]	low	0	carbobicyclic compound; monocarboxylic acid; secondary alcohol	platelet aggregation inhibitor; vasodilator agent
13,14-dihydroretinoic acid	[no description available]	low	0	monocarboxylic acid; retinoid
lasalocid	[no description available]	low	0	beta-hydroxy ketone; monocarboxylic acid; monohydroxybenzoic acid; oxanes; oxolanes; polyether antibiotic; secondary alcohol; tertiary alcohol	bacterial metabolite; coccidiostat; ionophore
sulindac sulfone	[no description available]	low	0	monocarboxylic acid; organofluorine compound; sulfone	apoptosis inducer; cyclooxygenase 2 inhibitor; EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor
clodinafop	[no description available]	low	0	aromatic ether; monocarboxylic acid; organochlorine compound; organofluorine compound; pyridines	EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor; phenoxy herbicide
sdz eaa 494	[no description available]	low	0	monocarboxylic acid; olefinic compound; phosphonic acids; piperazinecarboxylic acid; tertiary amino compound	anticonvulsant; neuroprotective agent; NMDA receptor antagonist
valerenic acid	[no description available]	low	0	carbobicyclic compound; monocarboxylic acid; sesquiterpenoid	GABA modulator; plant metabolite; sedative; volatile oil component
ici 215001	[no description available]	low	0	monocarboxylic acid
beraprost	[no description available]	low	0	enyne; monocarboxylic acid; organic heterotricyclic compound; secondary alcohol; secondary allylic alcohol	anti-inflammatory agent; antihypertensive agent; platelet aggregation inhibitor; prostaglandin receptor agonist; vasodilator agent
gw 501516	[no description available]	low	0	1,3-thiazoles; aromatic ether; aryl sulfide; monocarboxylic acid; organofluorine compound	carcinogenic agent; PPARbeta/delta agonist
brl 37344	[no description available]	low	0	monocarboxylic acid
cp533536	[no description available]	low	0	monocarboxylic acid
mre 269	[no description available]	low	0	aromatic amine; ether; monocarboxylic acid; pyrazines; sulfonamide; tertiary amino compound	drug metabolite; orphan drug; platelet aggregation inhibitor; prostacyclin receptor agonist; vasodilator agent
gw0742	[no description available]	low	0	monocarboxylic acid
4alpha-methylergosta-8,24(28)-dien-3,7,11-trione-26-oic acid	[no description available]	low	0	11-oxo steroid; 3-oxo steroid; 7-oxo steroid; ergostanoid; monocarboxylic acid; steroid acid	anti-inflammatory agent; antineoplastic agent; plant metabolite
carmine	[no description available]	low	0	C-glycosyl compound; monocarboxylic acid; tetrahydroxyanthraquinone	animal metabolite; histological dye
ki16425	[no description available]	low	0	carbamate ester; isoxazoles; monocarboxylic acid; monochlorobenzenes; organic sulfide
myrsinoic acid b	[no description available]	low	0	1-benzofurans; monocarboxylic acid	anti-inflammatory agent; EC 4.4.1.11 (methionine gamma-lyase) inhibitor; metabolite
triptohypol C	[no description available]	low	0	benzenediols; monocarboxylic acid; pentacyclic triterpenoid	apoptosis inducer; plant metabolite
artemisic acid	[no description available]	low	0	carbobicyclic compound; monocarboxylic acid; octahydronaphthalenes; sesquiterpenoid	metabolite
tafamidis	[no description available]	low	0	1,3-benzoxazoles; dichlorobenzene; monocarboxylic acid	central nervous system drug
dihydroartemisinic acid	[no description available]	low	0	carbobicyclic compound; monocarboxylic acid; octahydronaphthalenes; sesquiterpenoid	plant metabolite
finafloxacin	[no description available]	low	0	cyclopropanes; monocarboxylic acid; nitrile; organofluorine compound; quinolone; secondary amino compound; tertiary amino compound	antibacterial drug; antimicrobial agent
pyrostatin a	[no description available]	low	0	1,4,5,6-tetrahydropyrimidines; carboxamidine; iminium betaine; monocarboxylic acid; secondary alcohol
roburic acid	[no description available]	low	0	monocarboxylic acid; olefinic compound; tetracyclic triterpenoid	plant metabolite
imidazoleacetic acid ribotide	[no description available]	low	0	imidazoles; monocarboxylic acid; N-glycosyl compound; ribose monophosphate
vanchrobactin	[no description available]	low	0	catechols; dipeptide; guanidines; monocarboxylic acid; primary alcohol; triol	bacterial metabolite; marine metabolite; siderophore
spongia-13(16),14-dien-19-oic acid	[no description available]	low	0	cyclic ether; monocarboxylic acid; tetracyclic diterpenoid	androgen antagonist; metabolite
cathestatin b	[no description available]	low	0	dicarboxylic acid monoamide; epoxide; monocarboxylic acid; phenols; primary amino compound	antimicrobial agent; cysteine protease inhibitor; Penicillium metabolite
borrelidin	[no description available]	low	0	aliphatic nitrile; diol; macrolide; monocarboxylic acid; secondary alcohol	antifungal agent; antimalarial; antimicrobial agent; antineoplastic agent; apoptosis inducer; bacterial metabolite
germacra-1(10),4,11(13)-trien-12-oic acid	[no description available]	low	0	germacrane sesquiterpenoid; monocarboxylic acid
ascr#5	[no description available]	low	0	monocarboxylic acid; omega-hydroxy fatty acid ascaroside	Caenorhabditis elegans metabolite; pheromone
tropodithietic acid	[no description available]	low	0	cyclic ketone; monocarboxylic acid; organic disulfide; organic heterobicyclic compound; organosulfur heterocyclic compound	antibacterial agent; bacterial metabolite; marine metabolite; signalling molecule; toxin
fumimycin	[no description available]	low	0	1-benzofurans; dicarboxylic acid monoamide; gamma-lactone; monocarboxylic acid; polyphenol	antibacterial agent; Aspergillus metabolite; EC 3.5.1.88 (peptide deformylase) inhibitor
3alpha,12alpha-dihydroxy-4alpha-methylergosta-8,24(28)-dien-7,11-dione-26-oic acid	[no description available]	low	0	11-oxo steroid; 12alpha-hydroxy steroid; 3alpha-hydroxy steroid; 7-oxo steroid; monocarboxylic acid; secondary alpha-hydroxy ketone; steroid acid	antineoplastic agent; metabolite
3alpha-hydroxy-4alpha-methylergosta-8,24(28)-dien-7,11-dione-26-oic acid	[no description available]	low	0	11-oxo steroid; 3alpha-hydroxy steroid; 7-oxo steroid; monocarboxylic acid; steroid acid	antineoplastic agent; cholinergic antagonist; metabolite; serotonergic antagonist
lesinurad	[no description available]	low	0	aryl sulfide; cyclopropanes; monocarboxylic acid; naphthalenes; organobromine compound; triazoles	uricosuric drug
saroglitazar	[no description available]	low	0	aromatic ether; methyl sulfide; monocarboxylic acid; pyrroles	hypoglycemic agent; PPARalpha agonist; PPARgamma agonist
gsk2879552	[no description available]	low	0	benzenes; benzoic acids; cyclopropanes; monocarboxylic acid; piperidines; secondary amino compound; tertiary amino compound	antineoplastic agent; EC 1.14.99.66 (lysine-specific histone demethylase 1A) inhibitor

Condition	Relationship Strength	Studies
Acute Liver Injury, Drug-Induced	low	6
Adverse Drug Event	low	3
Adverse Drug Reaction	low	3
Arthritis	low	5
Arthritis, Degenerative	low	1
Arthritis, Rheumatoid	low	5
Arthroses	low	1
Arthrosis	low	1
Blood Pressure, High	low	1
Bronchial Neoplasms	low	1
Cancer of Ovary	low	1
Cancer of the Ovary	low	1
Chemical and Drug Induced Liver Injury	low	6
Chemically-Induced Liver Toxicity	low	6
Congenital Zika Syndrome	low	1
Congenital Zika Virus Infection	low	1
Disease Models, Animal	low	1
Drug Side Effects	low	3
Drug Toxicity	low	3
Drug-Induced Acute Liver Injury	low	6
Drug-Induced Liver Disease	low	6
Drug-Induced Liver Injury	low	6
Drug-Related Side Effects and Adverse Reactions	low	3
Dyspepsia	low	1
Encephalitis, Polio	low	1
Epidemic Acute Poliomyelitis	low	1
Fever, Zika	low	1
Gastrointestinal Hemorrhage	low	1
Hematochezia	low	1
Hemorrhage, Gastrointestinal	low	1
Hepatitis, Drug-Induced	low	6
Hepatitis, Toxic	low	6
Hypertension	low	1
Icterus	low	1
Indigestion	low	1
Infantile Paralysis	low	1
Jaundice	low	1
Jaundice, Hemolytic	low	1
Libman-Sacks Disease	low	1
Liver Injury, Drug-Induced	low	6
Liver Injury, Drug-Induced, Acute	low	6
Lupus Erythematosus Disseminatus	low	1
Lupus Erythematosus, Systemic	low	1
Neoplasms, Bronchial	low	1
Neoplasms, Ovarian	low	1
Osteoarthritis	low	1
Osteoarthrosis	low	1
Osteoarthrosis Deformans	low	1
Ovarian Cancer	low	1
Ovarian Neoplasms	low	1
Ovary Cancer	low	1
Ovary Neoplasms	low	1
Polio	low	1
Polio Encephalitis	low	1
Poliomyelitis	low	1
Poliomyelitis Infection	low	1
Poliomyelitis, Acute	low	1
Poliomyelitis, Nonpoliovirus	low	1
Poliomyelitis, Preparalytic	low	1
Polyarthritis	low	5
Rheumatoid Arthritis	low	5
Side Effects of Drugs	low	3
Systemic Lupus Erythematosus	low	1
Toxic Hepatitis	low	6
Toxicity, Drug	low	3
Zika Fever	low	1
Zika Virus Disease	low	1
Zika Virus Infection	low	1
ZikV Infection	low	1

Article	Year
Translating clinical findings into knowledge in drug safety evaluation--drug induced liver injury prediction system (DILIps). PLoS computational biology, Volume: 7, Issue: 12	2011
Developing structure-activity relationships for the prediction of hepatotoxicity. Chemical research in toxicology, Jul-19, Volume: 23, Issue: 7	2010
A systematic review of NSAIDs withdrawn from the market due to hepatotoxicity: lessons learned from the bromfenac experience. Pharmacoepidemiology and drug safety, Volume: 15, Issue: 4	2006
[information is derived through text-mining from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

ibufenac

Description

Cross-References

Synonyms (76)

Roles (4)

Drug Classes (1)

Protein Targets (12)

Potency Measurements

Inhibition Measurements

Biological Processes (31)

Molecular Functions (5)

Ceullar Components (3)

Bioassays (78)

Research

Studies (37)

Study Types

Research Highlights

Safety/Toxicity (3)

Bioavailability (2)

Dosage (1)

ibufenac

Description

Cross-References

Synonyms (76)

Roles (4)

Drug Classes (1)

Protein Targets (12)

Potency Measurements

Inhibition Measurements

Biological Processes (31)

Molecular Functions (5)

Ceullar Components (3)

Bioassays (78)

Research

Studies (37)

Study Types

Related Drugs (1,505)

Related Conditions (69)

Research Highlights

Safety/Toxicity (3)

Bioavailability (2)

Dosage (1)