acetohydroxamic acid profile

acetohydroxamic acid: urease inhibitor [Medical Subject Headings (MeSH), National Library of Medicine, extracted Dec-2023]

oxime : Compounds of structure R2C=NOH derived from condensation of aldehydes or ketones with hydroxylamine. Oximes from aldehydes may be called aldoximes; those from ketones may be called ketoximes. [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]

N-hydroxyacetimidic acid : A carbohydroximic acid consisting of acetimidic acid having a hydroxy group attached to the imide nitrogen. [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]

acetohydroxamic acid : A member of the class of acetohydroxamic acids that is acetamide in which one of the amino hydrogens has been replaced by a hydroxy group. [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	1990
CHEMBL ID	734
CHEBI ID	27777
CHEBI ID	49029
MeSH ID	M0048858

Synonym
unii-4rz82l2gy5
4rz82l2gy5 ,
acetohydroxamic acid [usan:usp:inn]
acido acetohidroxamico [spanish]
hsdb 3585
ccris 1730
einecs 208-913-8
acethydroxamsaeure [german]
acide acetohydroxamique [french]
ai3-62232
acidum acetohydroxamicum [latin]
nsc 176136
acethydroxamic acid
EN300-36948
acetohydroximic acid
AHA ,
acetamide, n-hydroxy-
hydroxylamine, n-acetyl-
nsc-5073
acetic acid, oxime
nsc5073
acetylhydroxamic acid
wln: qmv1
methylhydroxamic acid
nsc-176136
nsc176136
acido acetohidroxamico
acethydroxamsaeure
n-acetyl hydroxyacetamide
lithostat
CHEBI:27777 ,
cetohyroxamic acid
n-acetylhydroxylamine
acethydroxamsaure
acidum acetohydroxamicum
acide acetohydroxamique
n-hydroxyacetamide
KBIO1_000821
DIVK1C_000821
D00220
lithostat (tn)
acetohydroxamic acid (usp/inn)
SPECTRUM_000020
BSPBIO_001790
PRESTWICK_38
oxime
IDI1_000821
n-hydroxyacetimidic acid
n-hydroxyethanimidic acid
CHEBI:49029
acetohydroxamic acid
546-88-3
C06808
acetohydroxamate
DB00551
acetohydroxamic acid, 98%
NCGC00094576-01
NCGC00094576-02
KBIOSS_000360
KBIO2_002928
KBIO2_000360
KBIO2_005496
KBIO3_001290
KBIOGR_000556
SPECTRUM3_000285
SPECTRUM4_000138
NINDS_000821
SPECTRUM2_000109
SPBIO_000098
SPECTRUM1500103
SPECTRUM5_000812
MLS001076662
smr000499570
NCGC00094576-03
HMS2091G07
A0051
CHEMBL734
AKOS000172340
HMS502J03
acetohydroxamic acid (aha)
bdbm50099857
HMS1920A07
n-oxidanylethanamide
A830321
nsc-755855
nsc755855
pharmakon1600-01500103
dtxcid802546
cas-546-88-3
dtxsid7022546 ,
tox21_111301
HMS2231M17
S4602
CCG-38927
acetyl hydroxyamino
GEO-00010
BP-13320
FT-0621796
AM20100343
AB01014
acetohydroxamic acid [hsdb]
acetohydroxamic acid [usan]
acetohydroxamic acid [usp-rs]
acetohydroxamic acid [usp monograph]
acetohydroxamic acid [mart.]
acetohydroxamic acid [who-dd]
acetohydroxamic acid [orange book]
acetohydroxamic acid [inn]
acetohydroxamic acid [vandf]
acetohydroxamic acid [mi]
NCGC00094576-05
tox21_111301_1
n-hydroxy-acetamide
acetohydroxarnic acid
ch3c(o)nhoh
CS-4881
acetohydroxamicacid
W-105609
acetohyroxamic acid
acetyl hydroxyamine
HY-B1235
AB00051907_07
mfcd00009994
sr-01000763642
SR-01000763642-2
acetohydroxamic acid, united states pharmacopeia (usp) reference standard
methyl hydroximic acid
acetohydroxamsaure
SBI-0051270.P003
acethydroximic acid
Q481822
acetic acid\|oxime
STR08084
acetohydroxamic-acid
acetamide, n-hydroxy- (9ci)
g04bx03
acetohydroxamic acid (mart.)
acetohydroxamic acid (usp monograph)
acetohydroxamic acid (usp-rs)
acetohydroxamic acid (usan:usp:inn)
2-hydroxyamino-2-ethanal
acidum acetohydroxamicum (latin)
Z59181917

Excerpt	Reference
"Acetohydroxamic acid has been identified, by paper chromatography, in the blood of three patients with chronic myelogenous leukemia on hydroxyurea therapy. "	( CARBONE, PP; FISHBEIN, WN, 1963)

Excerpt	Reference
"Acetohydroxamic acid is known to inhibit bacterial urease activity, thus, reducing urinary ammonia levels. "	( Griffith, DP; James, KE; Khonsari, F; Skurnick, JH, 1988)

Role	Description
EC 3.5.1.5 (urease) inhibitor	EC 3.5.1.* (non-peptide linear amide C-N hydrolase) inhibitor that interferes with the activity of urease (EC 3.5.1.5), reducing hydrolysis.
algal metabolite	Any eukaryotic metabolite produced during a metabolic reaction in algae including unicellular organisms like chlorella and diatoms to multicellular organisms like giant kelps and brown algae.
[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
acetohydroxamic acids	Any hydroxamic acid in which the N-acyl group is specified as acetyl.
carbohydroximic acid	A carboximidic acid having an OH or OR (R = organyl) group attached to the imide nitrogen.
[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)
Chain A, 2-oxoglutarate Oxygenase	Homo sapiens (human)	Potency	31.6228	0.1778	14.3909	39.8107	AID2147
RAR-related orphan receptor gamma	Mus musculus (house mouse)	Potency	14.9601	0.0060	38.0041	19,952.5996	AID1159521
GLS protein	Homo sapiens (human)	Potency	35.4813	0.3548	7.9355	39.8107	AID624170
TDP1 protein	Homo sapiens (human)	Potency	3.8179	0.0008	11.3822	44.6684	AID686978; AID686979
AR protein	Homo sapiens (human)	Potency	0.1188	0.0002	21.2231	8,912.5098	AID1259381
estrogen receptor 2 (ER beta)	Homo sapiens (human)	Potency	23.7101	0.0006	57.9133	22,387.1992	AID1259378
progesterone receptor	Homo sapiens (human)	Potency	10.6612	0.0004	17.9460	75.1148	AID1346784; AID1346795
cytochrome P450 family 3 subfamily A polypeptide 4	Homo sapiens (human)	Potency	38.9018	0.0123	7.9835	43.2770	AID1645841
retinoic acid nuclear receptor alpha variant 1	Homo sapiens (human)	Potency	10.0341	0.0030	41.6115	22,387.1992	AID1159552; AID1159555
estrogen nuclear receptor alpha	Homo sapiens (human)	Potency	0.1059	0.0002	29.3054	16,493.5996	AID743079
cytochrome P450 2D6	Homo sapiens (human)	Potency	0.0347	0.0010	8.3798	61.1304	AID1645840
DNA polymerase kappa isoform 1	Homo sapiens (human)	Potency	0.0562	0.0316	22.3146	100.0000	AID588579
[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)
Carbonic anhydrase 2	Homo sapiens (human)	IC50 (µMol)	47.0000	0.0002	1.1060	8.3000	AID269947; AID47750; AID711530
Urease	Canavalia ensiformis (jack bean)	IC50 (µMol)	36.0000	0.4570	3.2023	8.5900	AID1055728; AID1238151; AID1800257; AID380260
72 kDa type IV collagenase	Homo sapiens (human)	IC50 (µMol)	15,000.0000	0.0000	1.2848	10.0000	AID566708
Urease subunit alpha	Helicobacter pylori 26695	IC50 (µMol)	61.0238	0.2900	3.8760	6.7000	AID1235021; AID1235022; AID1238017; AID1361235; AID1361236; AID1397103; AID1397104; AID1632082; AID1632342; AID1632343; AID1632345; AID1802547; AID1896588; AID295604; AID295605; AID295606; AID373072; AID454071; AID536135; AID536136; AID672231; AID745311; AID771085; AID771086
Urease subunit alpha	Helicobacter pylori 26695	Ki	96.0000	0.2260	3.4057	9.3400	AID1632341
Lethal factor	Bacillus anthracis	IC50 (µMol)	11,400.0000	0.0970	2.8597	6.0000	AID566709
Succinyl-diaminopimelate desuccinylase	Haemophilus influenzae Rd KW20	IC50 (µMol)	1,000.0000	3.3000	3.3000	3.3000	AID467024
Peptide deformylase	Staphylococcus aureus subsp. aureus Mu50	IC50 (µMol)	100.0000	0.0050	0.0050	0.0050	AID157077
Urease subunit beta	Helicobacter pylori 26695	IC50 (µMol)	58.4596	0.2900	3.8760	6.7000	AID1235021; AID1235022; AID1238017; AID1361235; AID1361236; AID1397103; AID1397104; AID1632082; AID1632342; AID1632343; AID1632345; AID1896588; AID295604; AID295605; AID295606; AID373072; AID454071; AID536135; AID536136; AID672231; AID745311; AID771085; AID771086
Urease subunit beta	Helicobacter pylori 26695	Ki	96.0000	0.2260	3.4057	9.3400	AID1632341
Histone deacetylase 1	Homo sapiens (human)	IC50 (µMol)	625.0000	0.0001	0.5543	9.9000	AID308376; AID308558
[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)
[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)
Collagenase 3	Homo sapiens (human)	Kb	1.2000	1.2000	2.0000	3.3000	AID1169666
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023]

Process	via Protein(s)	Taxonomy
morphogenesis of an epithelium	Carbonic anhydrase 2	Homo sapiens (human)
positive regulation of synaptic transmission, GABAergic	Carbonic anhydrase 2	Homo sapiens (human)
positive regulation of cellular pH reduction	Carbonic anhydrase 2	Homo sapiens (human)
angiotensin-activated signaling pathway	Carbonic anhydrase 2	Homo sapiens (human)
regulation of monoatomic anion transport	Carbonic anhydrase 2	Homo sapiens (human)
secretion	Carbonic anhydrase 2	Homo sapiens (human)
regulation of intracellular pH	Carbonic anhydrase 2	Homo sapiens (human)
neuron cellular homeostasis	Carbonic anhydrase 2	Homo sapiens (human)
positive regulation of dipeptide transmembrane transport	Carbonic anhydrase 2	Homo sapiens (human)
regulation of chloride transport	Carbonic anhydrase 2	Homo sapiens (human)
carbon dioxide transport	Carbonic anhydrase 2	Homo sapiens (human)
one-carbon metabolic process	Carbonic anhydrase 2	Homo sapiens (human)
angiogenesis	72 kDa type IV collagenase	Homo sapiens (human)
ovarian follicle development	72 kDa type IV collagenase	Homo sapiens (human)
ovulation from ovarian follicle	72 kDa type IV collagenase	Homo sapiens (human)
luteinization	72 kDa type IV collagenase	Homo sapiens (human)
blood vessel maturation	72 kDa type IV collagenase	Homo sapiens (human)
intramembranous ossification	72 kDa type IV collagenase	Homo sapiens (human)
proteolysis	72 kDa type IV collagenase	Homo sapiens (human)
negative regulation of cell adhesion	72 kDa type IV collagenase	Homo sapiens (human)
heart development	72 kDa type IV collagenase	Homo sapiens (human)
embryo implantation	72 kDa type IV collagenase	Homo sapiens (human)
parturition	72 kDa type IV collagenase	Homo sapiens (human)
response to xenobiotic stimulus	72 kDa type IV collagenase	Homo sapiens (human)
response to mechanical stimulus	72 kDa type IV collagenase	Homo sapiens (human)
peripheral nervous system axon regeneration	72 kDa type IV collagenase	Homo sapiens (human)
response to activity	72 kDa type IV collagenase	Homo sapiens (human)
protein metabolic process	72 kDa type IV collagenase	Homo sapiens (human)
extracellular matrix disassembly	72 kDa type IV collagenase	Homo sapiens (human)
protein catabolic process	72 kDa type IV collagenase	Homo sapiens (human)
positive regulation of cell migration	72 kDa type IV collagenase	Homo sapiens (human)
collagen catabolic process	72 kDa type IV collagenase	Homo sapiens (human)
response to retinoic acid	72 kDa type IV collagenase	Homo sapiens (human)
cellular response to reactive oxygen species	72 kDa type IV collagenase	Homo sapiens (human)
response to nicotine	72 kDa type IV collagenase	Homo sapiens (human)
endodermal cell differentiation	72 kDa type IV collagenase	Homo sapiens (human)
response to hydrogen peroxide	72 kDa type IV collagenase	Homo sapiens (human)
response to estrogen	72 kDa type IV collagenase	Homo sapiens (human)
negative regulation of vasoconstriction	72 kDa type IV collagenase	Homo sapiens (human)
ephrin receptor signaling pathway	72 kDa type IV collagenase	Homo sapiens (human)
macrophage chemotaxis	72 kDa type IV collagenase	Homo sapiens (human)
response to electrical stimulus	72 kDa type IV collagenase	Homo sapiens (human)
response to hyperoxia	72 kDa type IV collagenase	Homo sapiens (human)
face morphogenesis	72 kDa type IV collagenase	Homo sapiens (human)
bone trabecula formation	72 kDa type IV collagenase	Homo sapiens (human)
prostate gland epithelium morphogenesis	72 kDa type IV collagenase	Homo sapiens (human)
cellular response to amino acid stimulus	72 kDa type IV collagenase	Homo sapiens (human)
cellular response to interleukin-1	72 kDa type IV collagenase	Homo sapiens (human)
cellular response to estradiol stimulus	72 kDa type IV collagenase	Homo sapiens (human)
cellular response to UV-A	72 kDa type IV collagenase	Homo sapiens (human)
cellular response to fluid shear stress	72 kDa type IV collagenase	Homo sapiens (human)
positive regulation of oxidative stress-induced neuron intrinsic apoptotic signaling pathway	72 kDa type IV collagenase	Homo sapiens (human)
response to amyloid-beta	72 kDa type IV collagenase	Homo sapiens (human)
positive regulation of vascular associated smooth muscle cell proliferation	72 kDa type IV collagenase	Homo sapiens (human)
extracellular matrix organization	72 kDa type IV collagenase	Homo sapiens (human)
response to hypoxia	72 kDa type IV collagenase	Homo sapiens (human)
tissue remodeling	72 kDa type IV collagenase	Homo sapiens (human)
proteolysis	Stromelysin-1	Homo sapiens (human)
extracellular matrix disassembly	Stromelysin-1	Homo sapiens (human)
protein catabolic process	Stromelysin-1	Homo sapiens (human)
regulation of cell migration	Stromelysin-1	Homo sapiens (human)
collagen catabolic process	Stromelysin-1	Homo sapiens (human)
positive regulation of protein-containing complex assembly	Stromelysin-1	Homo sapiens (human)
cellular response to reactive oxygen species	Stromelysin-1	Homo sapiens (human)
innate immune response	Stromelysin-1	Homo sapiens (human)
negative regulation of phosphatidylinositol 3-kinase/protein kinase B signal transduction	Stromelysin-1	Homo sapiens (human)
cellular response to lipopolysaccharide	Stromelysin-1	Homo sapiens (human)
cellular response to amino acid stimulus	Stromelysin-1	Homo sapiens (human)
cellular response to UV-A	Stromelysin-1	Homo sapiens (human)
cellular response to nitric oxide	Stromelysin-1	Homo sapiens (human)
regulation of neuroinflammatory response	Stromelysin-1	Homo sapiens (human)
response to amyloid-beta	Stromelysin-1	Homo sapiens (human)
negative regulation of reactive oxygen species metabolic process	Stromelysin-1	Homo sapiens (human)
extracellular matrix organization	Stromelysin-1	Homo sapiens (human)
endochondral ossification	Collagenase 3	Homo sapiens (human)
growth plate cartilage development	Collagenase 3	Homo sapiens (human)
proteolysis	Collagenase 3	Homo sapiens (human)
extracellular matrix disassembly	Collagenase 3	Homo sapiens (human)
bone mineralization	Collagenase 3	Homo sapiens (human)
collagen catabolic process	Collagenase 3	Homo sapiens (human)
bone morphogenesis	Collagenase 3	Homo sapiens (human)
response to amyloid-beta	Collagenase 3	Homo sapiens (human)
extracellular matrix organization	Collagenase 3	Homo sapiens (human)
negative regulation of myotube differentiation	Histone deacetylase 1	Homo sapiens (human)
negative regulation of apoptotic process	Histone deacetylase 1	Homo sapiens (human)
positive regulation of signaling receptor activity	Histone deacetylase 1	Homo sapiens (human)
negative regulation of transcription by RNA polymerase II	Histone deacetylase 1	Homo sapiens (human)
chromatin organization	Histone deacetylase 1	Homo sapiens (human)
chromatin remodeling	Histone deacetylase 1	Homo sapiens (human)
DNA methylation-dependent heterochromatin formation	Histone deacetylase 1	Homo sapiens (human)
regulation of transcription by RNA polymerase II	Histone deacetylase 1	Homo sapiens (human)
protein deacetylation	Histone deacetylase 1	Homo sapiens (human)
endoderm development	Histone deacetylase 1	Homo sapiens (human)
positive regulation of cell population proliferation	Histone deacetylase 1	Homo sapiens (human)
epidermal cell differentiation	Histone deacetylase 1	Homo sapiens (human)
positive regulation of gene expression	Histone deacetylase 1	Homo sapiens (human)
negative regulation of gene expression	Histone deacetylase 1	Homo sapiens (human)
hippocampus development	Histone deacetylase 1	Homo sapiens (human)
neuron differentiation	Histone deacetylase 1	Homo sapiens (human)
negative regulation of cell migration	Histone deacetylase 1	Homo sapiens (human)
negative regulation of transforming growth factor beta receptor signaling pathway	Histone deacetylase 1	Homo sapiens (human)
circadian regulation of gene expression	Histone deacetylase 1	Homo sapiens (human)
cellular response to platelet-derived growth factor stimulus	Histone deacetylase 1	Homo sapiens (human)
odontogenesis of dentin-containing tooth	Histone deacetylase 1	Homo sapiens (human)
regulation of cell fate specification	Histone deacetylase 1	Homo sapiens (human)
embryonic digit morphogenesis	Histone deacetylase 1	Homo sapiens (human)
negative regulation of apoptotic process	Histone deacetylase 1	Homo sapiens (human)
negative regulation of canonical NF-kappaB signal transduction	Histone deacetylase 1	Homo sapiens (human)
negative regulation by host of viral transcription	Histone deacetylase 1	Homo sapiens (human)
negative regulation of gene expression, epigenetic	Histone deacetylase 1	Homo sapiens (human)
negative regulation of DNA-templated transcription	Histone deacetylase 1	Homo sapiens (human)
positive regulation of DNA-templated transcription	Histone deacetylase 1	Homo sapiens (human)
positive regulation of transcription by RNA polymerase II	Histone deacetylase 1	Homo sapiens (human)
positive regulation of smooth muscle cell proliferation	Histone deacetylase 1	Homo sapiens (human)
oligodendrocyte differentiation	Histone deacetylase 1	Homo sapiens (human)
positive regulation of oligodendrocyte differentiation	Histone deacetylase 1	Homo sapiens (human)
negative regulation of androgen receptor signaling pathway	Histone deacetylase 1	Homo sapiens (human)
hair follicle placode formation	Histone deacetylase 1	Homo sapiens (human)
eyelid development in camera-type eye	Histone deacetylase 1	Homo sapiens (human)
fungiform papilla formation	Histone deacetylase 1	Homo sapiens (human)
negative regulation of canonical Wnt signaling pathway	Histone deacetylase 1	Homo sapiens (human)
negative regulation of stem cell population maintenance	Histone deacetylase 1	Homo sapiens (human)
positive regulation of stem cell population maintenance	Histone deacetylase 1	Homo sapiens (human)
regulation of stem cell differentiation	Histone deacetylase 1	Homo sapiens (human)
negative regulation of intrinsic apoptotic signaling pathway	Histone deacetylase 1	Homo sapiens (human)
heterochromatin formation	Histone deacetylase 1	Homo sapiens (human)
[Information is prepared from geneontology information from the June-17-2024 release]

Process	via Protein(s)	Taxonomy
arylesterase activity	Carbonic anhydrase 2	Homo sapiens (human)
carbonate dehydratase activity	Carbonic anhydrase 2	Homo sapiens (human)
protein binding	Carbonic anhydrase 2	Homo sapiens (human)
zinc ion binding	Carbonic anhydrase 2	Homo sapiens (human)
cyanamide hydratase activity	Carbonic anhydrase 2	Homo sapiens (human)
fibronectin binding	72 kDa type IV collagenase	Homo sapiens (human)
endopeptidase activity	72 kDa type IV collagenase	Homo sapiens (human)
metalloendopeptidase activity	72 kDa type IV collagenase	Homo sapiens (human)
serine-type endopeptidase activity	72 kDa type IV collagenase	Homo sapiens (human)
protein binding	72 kDa type IV collagenase	Homo sapiens (human)
metallopeptidase activity	72 kDa type IV collagenase	Homo sapiens (human)
zinc ion binding	72 kDa type IV collagenase	Homo sapiens (human)
endopeptidase activity	Stromelysin-1	Homo sapiens (human)
metalloendopeptidase activity	Stromelysin-1	Homo sapiens (human)
serine-type endopeptidase activity	Stromelysin-1	Homo sapiens (human)
protein binding	Stromelysin-1	Homo sapiens (human)
peptidase activity	Stromelysin-1	Homo sapiens (human)
metallopeptidase activity	Stromelysin-1	Homo sapiens (human)
zinc ion binding	Stromelysin-1	Homo sapiens (human)
endopeptidase activity	Collagenase 3	Homo sapiens (human)
metalloendopeptidase activity	Collagenase 3	Homo sapiens (human)
serine-type endopeptidase activity	Collagenase 3	Homo sapiens (human)
calcium ion binding	Collagenase 3	Homo sapiens (human)
collagen binding	Collagenase 3	Homo sapiens (human)
zinc ion binding	Collagenase 3	Homo sapiens (human)
nucleosomal DNA binding	Histone deacetylase 1	Homo sapiens (human)
RNA polymerase II cis-regulatory region sequence-specific DNA binding	Histone deacetylase 1	Homo sapiens (human)
RNA polymerase II core promoter sequence-specific DNA binding	Histone deacetylase 1	Homo sapiens (human)
core promoter sequence-specific DNA binding	Histone deacetylase 1	Homo sapiens (human)
transcription corepressor binding	Histone deacetylase 1	Homo sapiens (human)
p53 binding	Histone deacetylase 1	Homo sapiens (human)
transcription corepressor activity	Histone deacetylase 1	Homo sapiens (human)
histone deacetylase activity	Histone deacetylase 1	Homo sapiens (human)
protein binding	Histone deacetylase 1	Homo sapiens (human)
enzyme binding	Histone deacetylase 1	Homo sapiens (human)
protein lysine deacetylase activity	Histone deacetylase 1	Homo sapiens (human)
Krueppel-associated box domain binding	Histone deacetylase 1	Homo sapiens (human)
histone deacetylase binding	Histone deacetylase 1	Homo sapiens (human)
NF-kappaB binding	Histone deacetylase 1	Homo sapiens (human)
RNA polymerase II-specific DNA-binding transcription factor binding	Histone deacetylase 1	Homo sapiens (human)
E-box binding	Histone deacetylase 1	Homo sapiens (human)
DNA-binding transcription factor binding	Histone deacetylase 1	Homo sapiens (human)
histone decrotonylase activity	Histone deacetylase 1	Homo sapiens (human)
promoter-specific chromatin binding	Histone deacetylase 1	Homo sapiens (human)
[Information is prepared from geneontology information from the June-17-2024 release]

Process	via Protein(s)	Taxonomy
cytoplasm	Carbonic anhydrase 2	Homo sapiens (human)
cytosol	Carbonic anhydrase 2	Homo sapiens (human)
plasma membrane	Carbonic anhydrase 2	Homo sapiens (human)
myelin sheath	Carbonic anhydrase 2	Homo sapiens (human)
apical part of cell	Carbonic anhydrase 2	Homo sapiens (human)
extracellular exosome	Carbonic anhydrase 2	Homo sapiens (human)
cytoplasm	Carbonic anhydrase 2	Homo sapiens (human)
plasma membrane	Carbonic anhydrase 2	Homo sapiens (human)
apical part of cell	Carbonic anhydrase 2	Homo sapiens (human)
collagen-containing extracellular matrix	72 kDa type IV collagenase	Homo sapiens (human)
extracellular region	72 kDa type IV collagenase	Homo sapiens (human)
extracellular space	72 kDa type IV collagenase	Homo sapiens (human)
nucleus	72 kDa type IV collagenase	Homo sapiens (human)
mitochondrion	72 kDa type IV collagenase	Homo sapiens (human)
plasma membrane	72 kDa type IV collagenase	Homo sapiens (human)
sarcomere	72 kDa type IV collagenase	Homo sapiens (human)
collagen-containing extracellular matrix	72 kDa type IV collagenase	Homo sapiens (human)
extracellular space	72 kDa type IV collagenase	Homo sapiens (human)
extracellular region	Stromelysin-1	Homo sapiens (human)
nucleus	Stromelysin-1	Homo sapiens (human)
mitochondrion	Stromelysin-1	Homo sapiens (human)
cytosol	Stromelysin-1	Homo sapiens (human)
extracellular matrix	Stromelysin-1	Homo sapiens (human)
extracellular space	Stromelysin-1	Homo sapiens (human)
extracellular region	Collagenase 3	Homo sapiens (human)
extracellular matrix	Collagenase 3	Homo sapiens (human)
extracellular space	Collagenase 3	Homo sapiens (human)
nucleus	Histone deacetylase 1	Homo sapiens (human)
nucleoplasm	Histone deacetylase 1	Homo sapiens (human)
cytoplasm	Histone deacetylase 1	Homo sapiens (human)
cytosol	Histone deacetylase 1	Homo sapiens (human)
NuRD complex	Histone deacetylase 1	Homo sapiens (human)
neuronal cell body	Histone deacetylase 1	Homo sapiens (human)
Sin3-type complex	Histone deacetylase 1	Homo sapiens (human)
histone deacetylase complex	Histone deacetylase 1	Homo sapiens (human)
chromatin	Histone deacetylase 1	Homo sapiens (human)
heterochromatin	Histone deacetylase 1	Homo sapiens (human)
transcription repressor complex	Histone deacetylase 1	Homo sapiens (human)
protein-containing complex	Histone deacetylase 1	Homo sapiens (human)
nucleus	Histone deacetylase 1	Homo sapiens (human)
[Information is prepared from geneontology information from the June-17-2024 release]

Bioassays (156)

Assay ID	Title	Year	Journal	Article
AID588499	High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, MLPCN compound set	2010	Current protocols in cytometry, Oct, Volume: Chapter 13	Microsphere-based flow cytometry protease assays for use in protease activity detection and high-throughput screening.
AID588499	High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, MLPCN compound set	2006	Cytometry. Part A : the journal of the International Society for Analytical Cytology, May, Volume: 69, Issue:5	Microsphere-based protease assays and screening application for lethal factor and factor Xa.
AID588499	High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, MLPCN compound set	2010	Assay and drug development technologies, Feb, Volume: 8, Issue:1	High-throughput multiplex flow cytometry screening for botulinum neurotoxin type a light chain protease inhibitors.
AID588501	High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Lethal Factor Protease, MLPCN compound set	2010	Current protocols in cytometry, Oct, Volume: Chapter 13	Microsphere-based flow cytometry protease assays for use in protease activity detection and high-throughput screening.
AID588501	High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Lethal Factor Protease, MLPCN compound set	2006	Cytometry. Part A : the journal of the International Society for Analytical Cytology, May, Volume: 69, Issue:5	Microsphere-based protease assays and screening application for lethal factor and factor Xa.
AID588501	High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Lethal Factor Protease, MLPCN compound set	2010	Assay and drug development technologies, Feb, Volume: 8, Issue:1	High-throughput multiplex flow cytometry screening for botulinum neurotoxin type a light chain protease inhibitors.
AID588497	High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, MLPCN compound set	2010	Current protocols in cytometry, Oct, Volume: Chapter 13	Microsphere-based flow cytometry protease assays for use in protease activity detection and high-throughput screening.
AID588497	High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, MLPCN compound set	2006	Cytometry. Part A : the journal of the International Society for Analytical Cytology, May, Volume: 69, Issue:5	Microsphere-based protease assays and screening application for lethal factor and factor Xa.
AID588497	High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, MLPCN compound set	2010	Assay and drug development technologies, Feb, Volume: 8, Issue:1	High-throughput multiplex flow cytometry screening for botulinum neurotoxin type a light chain protease inhibitors.
AID1745845	Primary qHTS for Inhibitors of ATXN expression
AID651635	Viability Counterscreen for Primary qHTS for Inhibitors of ATXN expression
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.
AID1235022	Inhibition of urease in Helicobacter pylori ATCC 43504 assessed as ammonia production incubated for 1.5 hrs prior to testing by indophenol method	2015	Bioorganic & medicinal chemistry, Aug-01, Volume: 23, Issue:15	Synthesis and evaluation of N-analogs of 1,2-diarylethane as Helicobacter pylori urease inhibitors.
AID1896588	Inhibition of Helicobacter pylori urease	2022	Bioorganic & medicinal chemistry letters, 12-15, Volume: 78	Synthesis, evaluation and mechanism exploration of 2-(N-(3-nitrophenyl)-N-phenylsulfonyl)aminoacetohydroxamic acids as novel urease inhibitors.
AID269947	Inhibition of human CA2	2006	Bioorganic & medicinal chemistry letters, Aug-15, Volume: 16, Issue:16	N-hydroxyurea--a versatile zinc binding function in the design of metalloenzyme inhibitors.
AID588216	FDA HLAED, serum glutamic oxaloacetic transaminase (SGOT) increase	2004	Current drug discovery technologies, Dec, Volume: 1, Issue:4	Assessment of the health effects of chemicals in humans: II. Construction of an adverse effects database for QSAR modeling.
AID711530	Inhibition of human carbonic anhydrase 2	2011	Journal of medicinal chemistry, Apr-28, Volume: 54, Issue:8	Synopsis of some recent tactical application of bioisosteres in drug design.
AID1524673	Reversible inhibition of purified Sporosarcinia pasteurii urease by phenol red based method
AID566707	Inhibition of mouse recombinant iNOS at 1 mM after 40 mins by colorimetric assay	2011	Journal of medicinal chemistry, Jan-27, Volume: 54, Issue:2	Identifying chelators for metalloprotein inhibitors using a fragment-based approach.
AID1896589	Antiproliferative activity against human HepG2 cells assessed as reduction in cell viability at 250 ug/ml by MTT assay relative to control	2022	Bioorganic & medicinal chemistry letters, 12-15, Volume: 78	Synthesis, evaluation and mechanism exploration of 2-(N-(3-nitrophenyl)-N-phenylsulfonyl)aminoacetohydroxamic acids as novel urease inhibitors.
AID1432751	Inhibition of Sporosarcina pasteurii CCM 2056 urease assessed as reduction in ammonia production using urea as substrate measured for 120 mins by phenol-hypochlorite method	2017	Bioorganic & medicinal chemistry letters, 03-15, Volume: 27, Issue:6	Potent covalent inhibitors of bacterial urease identified by activity-reactivity profiling.
AID467024	Inhibition of Haemophilus influenzae recombinant DapE	2009	Bioorganic & medicinal chemistry letters, Nov-15, Volume: 19, Issue:22	Inhibitors of bacterial N-succinyl-L,L-diaminopimelic acid desuccinylase (DapE) and demonstration of in vitro antimicrobial activity.
AID1420361	Inhibition of Helicobacter pylori urease after 50 mins by indophenol method	2018	Bioorganic & medicinal chemistry letters, 10-15, Volume: 28, Issue:19	Developing potential Helicobacter pylori urease inhibitors from novel oxoindoline derivatives: Synthesis, biological evaluation and in silico study.
AID588215	FDA HLAED, alkaline phosphatase increase	2004	Current drug discovery technologies, Dec, Volume: 1, Issue:4	Assessment of the health effects of chemicals in humans: II. Construction of an adverse effects database for QSAR modeling.
AID1632345	Inhibition of urease in Helicobacter pylori J99 in Brucella broth using urea as substrate preincubated for 2 hrs followed by substrate addition measured after 2 hrs by Berthelot assay	2016	Journal of medicinal chemistry, 09-08, Volume: 59, Issue:17	1,2-Benzisoselenazol-3(2H)-one Derivatives As a New Class of Bacterial Urease Inhibitors.
AID27788	Calculated partition coefficient (clogP) (MlogP)	2002	Journal of medicinal chemistry, Aug-15, Volume: 45, Issue:17	Successful virtual screening for novel inhibitors of human carbonic anhydrase: strategy and experimental confirmation.
AID588214	FDA HLAED, liver enzyme composite activity	2004	Current drug discovery technologies, Dec, Volume: 1, Issue:4	Assessment of the health effects of chemicals in humans: II. Construction of an adverse effects database for QSAR modeling.
AID771085	Inhibition of urease in Helicobacter pylori ATCC 43504 intact cell assessed as ammonia production preincubated for 1.5 hrs by indophenol-based method	2013	European journal of medicinal chemistry, Oct, Volume: 68	Synthesis, molecular docking and kinetic properties of β-hydroxy-β-phenylpropionyl-hydroxamic acids as Helicobacter pylori urease inhibitors.
AID1202922	Inhibition of urease from Proteus mirabilis CCM 1944 using urea as substrate by Berthelot colorimetric assay	2015	ACS medicinal chemistry letters, Feb-12, Volume: 6, Issue:2	Bis(aminomethyl)phosphinic Acid, a Highly Promising Scaffold for the Development of Bacterial Urease Inhibitors.
AID269948	Inhibition of human CA4	2006	Bioorganic & medicinal chemistry letters, Aug-15, Volume: 16, Issue:16	N-hydroxyurea--a versatile zinc binding function in the design of metalloenzyme inhibitors.
AID454072	Inhibition of Helicobacter pylori ATCC 43504 urease assessed as ammonia production at 1 mM after 3 hrs by indophenol method	2009	Bioorganic & medicinal chemistry, Nov-01, Volume: 17, Issue:21	Synthesis, molecular docking and biological evaluation of metronidazole derivatives as potent Helicobacter pylori urease inhibitors.
AID977602	Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM	2013	Molecular pharmacology, Jun, Volume: 83, Issue:6	Structure-based identification of OATP1B1/3 inhibitors.
AID771086	Inhibition of urease extracted from Helicobacter pylori ATCC 43504 assessed as ammonia production preincubated for 1.5 hrs by indophenol-based method	2013	European journal of medicinal chemistry, Oct, Volume: 68	Synthesis, molecular docking and kinetic properties of β-hydroxy-β-phenylpropionyl-hydroxamic acids as Helicobacter pylori urease inhibitors.
AID1624949	Inhibition of bacterial urease using urea as substrate preincubated for 15 mins followed by substrate addition by ELISA	2019	Bioorganic & medicinal chemistry, 03-15, Volume: 27, Issue:6	Synthesis and urease inhibitory potential of benzophenone sulfonamide hybrid in vitro and in silico.
AID566700	Inhibition of human recombinant 5-lipoxygenase at 1 mM after 10 mins by fluorescence assay	2011	Journal of medicinal chemistry, Jan-27, Volume: 54, Issue:2	Identifying chelators for metalloprotein inhibitors using a fragment-based approach.
AID588219	FDA HLAED, gamma-glutamyl transferase (GGT) increase	2004	Current drug discovery technologies, Dec, Volume: 1, Issue:4	Assessment of the health effects of chemicals in humans: II. Construction of an adverse effects database for QSAR modeling.
AID588218	FDA HLAED, lactate dehydrogenase (LDH) increase	2004	Current drug discovery technologies, Dec, Volume: 1, Issue:4	Assessment of the health effects of chemicals in humans: II. Construction of an adverse effects database for QSAR modeling.
AID74488	Inhibitory activity against murine gelatinase B at 5 mM was determined	2002	Bioorganic & medicinal chemistry letters, Aug-19, Volume: 12, Issue:16	Design and synthesis of novel inhibitors of gelatinase B.
AID745311	Inhibition of Helicobacter pylori ATCC 43504 urease-mediated ammonia production preincubated for 1.5 hrs by indophenol method	2013	European journal of medicinal chemistry, May, Volume: 63	Synthesis, structure-activity relationship analysis and kinetics study of reductive derivatives of flavonoids as Helicobacter pylori urease inhibitors.
AID157077	Inhibition of Peptidyl deformylase (PDF)	2001	Bioorganic & medicinal chemistry letters, Jun-04, Volume: 11, Issue:11	Identification of novel potent hydroxamic acid inhibitors of peptidyl deformylase and the importance of the hydroxamic acid functionality on inhibition.
AID1238151	Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Weatherburn assay	2015	Bioorganic & medicinal chemistry letters, Aug-15, Volume: 25, Issue:16	Synthesis of novel derivatives of oxindole, their urease inhibition and molecular docking studies.
AID1169664	Non-competitive inhibition of full-length recombinant human MMP-13 assessed as fTHP-15 substrate hydrolysis	2014	Journal of medicinal chemistry, Nov-26, Volume: 57, Issue:22	Characterization of selective exosite-binding inhibitors of matrix metalloproteinase 13 that prevent articular cartilage degradation in vitro.
AID443633	Inhibition of mouse recombinant serine racemase expressed in Escherichia coli MC1061 assessed as formation of D-serine at 5 mM after 30 mins by HPLC analysis	2009	Journal of medicinal chemistry, Oct-08, Volume: 52, Issue:19	Hydroxamic acids as a novel family of serine racemase inhibitors: mechanistic analysis reveals different modes of interaction with the pyridoxal-5'-phosphate cofactor.
AID295604	Inhibition of Helicobacter pylori ATCC 43504 urease after 3 hrs pre-incubation	2007	Bioorganic & medicinal chemistry, Jun-01, Volume: 15, Issue:11	Polyphenols based on isoflavones as inhibitors of Helicobacter pylori urease.
AID566709	Inhibition of recombinant anthrax lethal factor after 30 mins by fluorescence assay	2011	Journal of medicinal chemistry, Jan-27, Volume: 54, Issue:2	Identifying chelators for metalloprotein inhibitors using a fragment-based approach.
AID269949	Inhibition of human CA5a	2006	Bioorganic & medicinal chemistry letters, Aug-15, Volume: 16, Issue:16	N-hydroxyurea--a versatile zinc binding function in the design of metalloenzyme inhibitors.
AID295606	Inhibition of Helicobacter pylori ATCC 43504 urease in presence of 0.4 mM dithiothreitol after 3 hrs pre-incubation	2007	Bioorganic & medicinal chemistry, Jun-01, Volume: 15, Issue:11	Polyphenols based on isoflavones as inhibitors of Helicobacter pylori urease.
AID496819	Antimicrobial activity against Plasmodium falciparum	2010	Bioorganic & medicinal chemistry, Mar-15, Volume: 18, Issue:6	Multi-target spectral moment QSAR versus ANN for antiparasitic drugs against different parasite species.
AID1397104	Inhibition of urease in Helicobacter pylori ATCC 43504 assessed as reduction in ammonia production using urea as substrate preincubated for 1.5 hrs by indophenol method	2018	Bioorganic & medicinal chemistry, 08-07, Volume: 26, Issue:14	The synthesis and evaluation of phenoxyacylhydroxamic acids as potential agents for Helicobacter pylori infections.
AID536136	Inhibition of urease in intact Helicobacter pylori ATCC 43504 assessed as reduction in ammonia production by indophenol based Berthelot color reaction method	2010	European journal of medicinal chemistry, Nov, Volume: 45, Issue:11	The synthesis, structure and activity evaluation of pyrogallol and catechol derivatives as Helicobacter pylori urease inhibitors.
AID1397103	Inhibition of Helicobacter pylori ATCC 43504 urease assessed as reduction in ammonia production using urea as substrate preincubated for 1.5 hrs under cell free condition by indophenol method	2018	Bioorganic & medicinal chemistry, 08-07, Volume: 26, Issue:14	The synthesis and evaluation of phenoxyacylhydroxamic acids as potential agents for Helicobacter pylori infections.
AID1632344	Inhibition of urease in Helicobacter pylori J99 in Brucella broth using urea as substrate after 2 hrs by Berthelot assay	2016	Journal of medicinal chemistry, 09-08, Volume: 59, Issue:17	1,2-Benzisoselenazol-3(2H)-one Derivatives As a New Class of Bacterial Urease Inhibitors.
AID373071	Inhibition of Helicobacter pylori ATCC 43504 urease assessed as ammonia production at 400 ug/mL by indophenol method	2009	European journal of medicinal chemistry, May, Volume: 44, Issue:5	Amines and oximes derived from deoxybenzoins as Helicobacter pylori urease inhibitors.
AID588212	Literature-mined compound from Fourches et al multi-species drug-induced liver injury (DILI) dataset, effect in rodents	2010	Chemical research in toxicology, Jan, Volume: 23, Issue:1	Cheminformatics analysis of assertions mined from literature that describe drug-induced liver injury in different species.
AID1361242	Antibacterial activity against Helicobacter pylori ATCC 43504 infected in Kunming mouse assessed as reduction in gastric mucosa injury in mouse stomach at 32 mg/kg, po bid treated for 14 days by hematoxylin and eosin staining based assay
AID443645	Binding affinity to pyridoxal-5'-phosphate assessed as formation of PLP-aldoxime at 5 mM after 1 hr by UV/vis spectroscopy	2009	Journal of medicinal chemistry, Oct-08, Volume: 52, Issue:19	Hydroxamic acids as a novel family of serine racemase inhibitors: mechanistic analysis reveals different modes of interaction with the pyridoxal-5'-phosphate cofactor.
AID566702	Inhibition of human recombinant MMP1 at 1 mM after 30 mins	2011	Journal of medicinal chemistry, Jan-27, Volume: 54, Issue:2	Identifying chelators for metalloprotein inhibitors using a fragment-based approach.
AID1169666	Competitive inhibition of full-length recombinant human MMP-13 assessed as fTHP-15 substrate hydrolysis by Lineweaver-Burke plot analysis	2014	Journal of medicinal chemistry, Nov-26, Volume: 57, Issue:22	Characterization of selective exosite-binding inhibitors of matrix metalloproteinase 13 that prevent articular cartilage degradation in vitro.
AID566704	Inhibition of human recombinant MMP3 at 1 mM after 30 mins	2011	Journal of medicinal chemistry, Jan-27, Volume: 54, Issue:2	Identifying chelators for metalloprotein inhibitors using a fragment-based approach.
AID588217	FDA HLAED, serum glutamic pyruvic transaminase (SGPT) increase	2004	Current drug discovery technologies, Dec, Volume: 1, Issue:4	Assessment of the health effects of chemicals in humans: II. Construction of an adverse effects database for QSAR modeling.
AID1361244	Antibacterial activity against Helicobacter pylori ATCC 43504 infected in Kunming mouse assessed as bacterial eradication at 32 mg/kg, po bid treated for 14 days relative to control
AID443647	Binding affinity to pyridoxal-5'-phosphate assessed as formation of syn- and anti-PLP-aldoxime by NMR spectroscopy	2009	Journal of medicinal chemistry, Oct-08, Volume: 52, Issue:19	Hydroxamic acids as a novel family of serine racemase inhibitors: mechanistic analysis reveals different modes of interaction with the pyridoxal-5'-phosphate cofactor.
AID29379	Acid dissociation constant (pKa2) was determined	1993	Journal of medicinal chemistry, Aug-20, Volume: 36, Issue:17	Synthesis, physicochemical properties, and biological evaluation of N-substituted 2-alkyl-3-hydroxy-4(1H)-pyridinones: orally active iron chelators with clinical potential.
AID588213	Literature-mined compound from Fourches et al multi-species drug-induced liver injury (DILI) dataset, effect in non-rodents	2010	Chemical research in toxicology, Jan, Volume: 23, Issue:1	Cheminformatics analysis of assertions mined from literature that describe drug-induced liver injury in different species.
AID588211	Literature-mined compound from Fourches et al multi-species drug-induced liver injury (DILI) dataset, effect in humans	2010	Chemical research in toxicology, Jan, Volume: 23, Issue:1	Cheminformatics analysis of assertions mined from literature that describe drug-induced liver injury in different species.
AID536135	Inhibition of cell free Helicobacter pylori ATCC 43504 urease assessed as reduction in ammonia production by indophenol based Berthelot color reaction method	2010	European journal of medicinal chemistry, Nov, Volume: 45, Issue:11	The synthesis, structure and activity evaluation of pyrogallol and catechol derivatives as Helicobacter pylori urease inhibitors.
AID69604	Antibacterial activity against Escherichia coli (ECOL) 6674	2001	Bioorganic & medicinal chemistry letters, Jun-04, Volume: 11, Issue:11	Identification of novel potent hydroxamic acid inhibitors of peptidyl deformylase and the importance of the hydroxamic acid functionality on inhibition.
AID1202921	Inhibition of urease from Sporosarcina pasteurii CCM 2056 using urea as substrate by Berthelot colorimetric assay	2015	ACS medicinal chemistry letters, Feb-12, Volume: 6, Issue:2	Bis(aminomethyl)phosphinic Acid, a Highly Promising Scaffold for the Development of Bacterial Urease Inhibitors.
AID1474166	Liver toxicity in human assessed as induction of drug-induced liver injury by measuring severity class index	2016	Drug discovery today, Apr, Volume: 21, Issue:4	DILIrank: the largest reference drug list ranked by the risk for developing drug-induced liver injury in humans.
AID566708	Inhibition of human recombinant MMP2 after 30 mins	2011	Journal of medicinal chemistry, Jan-27, Volume: 54, Issue:2	Identifying chelators for metalloprotein inhibitors using a fragment-based approach.
AID207883	Antibacterial activity against Staphylococcus epidermidis (SEPI) 12084	2001	Bioorganic & medicinal chemistry letters, Jun-04, Volume: 11, Issue:11	Identification of novel potent hydroxamic acid inhibitors of peptidyl deformylase and the importance of the hydroxamic acid functionality on inhibition.
AID1632338	Reversible inhibition of Sporosarcina pasteurii CCM 2056 urease using urea as substrate assessed as ammonia levels after 120 mins by fast dilution assay	2016	Journal of medicinal chemistry, 09-08, Volume: 59, Issue:17	1,2-Benzisoselenazol-3(2H)-one Derivatives As a New Class of Bacterial Urease Inhibitors.
AID308558	Inhibition of HDAC1	2007	Bioorganic & medicinal chemistry letters, Aug-15, Volume: 17, Issue:16	Benzo[b]thiophene-based histone deacetylase inhibitors.
AID566701	Inhibition of recombinant anthrax lethal factor at 1 mM after 30 mins by fluorescence assay	2011	Journal of medicinal chemistry, Jan-27, Volume: 54, Issue:2	Identifying chelators for metalloprotein inhibitors using a fragment-based approach.
AID1632339	Steady state inhibition of Sporosarcina pasteurii CCM 2056 urease using urea as substrate assessed as inhibition constant for final enzyme conformation-inhibitor complex by measuring ammonia levels after 120 mins by phenol-hypochlorite method	2016	Journal of medicinal chemistry, 09-08, Volume: 59, Issue:17	1,2-Benzisoselenazol-3(2H)-one Derivatives As a New Class of Bacterial Urease Inhibitors.
AID1632342	Inhibition of recombinant Helicobacter pylori urease expressed in Escherichia coli rosetta DE3 using urea as substrate assessed as transformed cell urea splitting activity after 2 hrs by Berthelot assay	2016	Journal of medicinal chemistry, 09-08, Volume: 59, Issue:17	1,2-Benzisoselenazol-3(2H)-one Derivatives As a New Class of Bacterial Urease Inhibitors.
AID1674194	Binding affinity to human MMP3 catalytic domain (81 to 256 residues) expressed in Escherichia coli BL21 (DE3) pLysS by 15N-HSQC-NMR spectroscopy	2020	Journal of medicinal chemistry, 10-22, Volume: 63, Issue:20	Fragment Linking Strategies for Structure-Based Drug Design.
AID308376	Inhibition of human HDAC1 expressed in domain of SMRT	2007	Bioorganic & medicinal chemistry letters, Aug-15, Volume: 17, Issue:16	Design of novel histone deacetylase inhibitors.
AID566699	Inhibition of mushroom tyrosinase at 1 mM after 10 mins	2011	Journal of medicinal chemistry, Jan-27, Volume: 54, Issue:2	Identifying chelators for metalloprotein inhibitors using a fragment-based approach.
AID1632343	Inhibition of recombinant Helicobacter pylori urease expressed in Escherichia coli rosetta DE3 using urea as substrate assessed as transformed cell urea splitting activity preincubated for 2 hrs followed by substrate addition measured after 2 hrs by Berth	2016	Journal of medicinal chemistry, 09-08, Volume: 59, Issue:17	1,2-Benzisoselenazol-3(2H)-one Derivatives As a New Class of Bacterial Urease Inhibitors.
AID672231	Inhibition of Helicobacter pylori urease assessed as ammonia production preincubated for 3 hrs measured by indophenol method	2012	Bioorganic & medicinal chemistry, Aug-15, Volume: 20, Issue:16	Synthesis, biological evaluation, and molecular docking studies of 2,5-substituted-1,4-benzoquinone as novel urease inhibitors.
AID28931	Logarithm of cumulative stability constant was determined	1993	Journal of medicinal chemistry, Aug-20, Volume: 36, Issue:17	Synthesis, physicochemical properties, and biological evaluation of N-substituted 2-alkyl-3-hydroxy-4(1H)-pyridinones: orally active iron chelators with clinical potential.
AID295605	Inhibition of Helicobacter pylori ATCC 43504 urease in presence of 0.4 mM 2-mercaptoethanol after 3 hrs pre-incubation	2007	Bioorganic & medicinal chemistry, Jun-01, Volume: 15, Issue:11	Polyphenols based on isoflavones as inhibitors of Helicobacter pylori urease.
AID380260	Inhibition of jack bean urease	2006	Journal of natural products, Dec, Volume: 69, Issue:12	Bioactive oligostilbenoids from the stem bark of Hopea exalata.
AID566705	Inhibition of human recombinant MMP8 at 1 mM after 30 mins	2011	Journal of medicinal chemistry, Jan-27, Volume: 54, Issue:2	Identifying chelators for metalloprotein inhibitors using a fragment-based approach.
AID454071	Inhibition of Helicobacter pylori ATCC 43504 urease assessed as ammonia production after 3 hrs by indophenol method	2009	Bioorganic & medicinal chemistry, Nov-01, Volume: 17, Issue:21	Synthesis, molecular docking and biological evaluation of metronidazole derivatives as potent Helicobacter pylori urease inhibitors.
AID689985	Inhibition of urease in intact Proteus mirabilis	2011	Journal of medicinal chemistry, Sep-08, Volume: 54, Issue:17	Remarkable potential of the α-aminophosphonate/phosphinate structural motif in medicinal chemistry.
AID1238017	Inhibition of Helicobacter pylori urease assessed as ammonia production preincubated for 1.5 hrs by indophenol method	2015	Bioorganic & medicinal chemistry, Aug-01, Volume: 23, Issue:15	Synthesis, molecular docking and biological evaluation of 3-arylfuran-2(5H)-ones as anti-gastric ulcer agent.
AID1896590	Antiproliferative activity against human SGC-7901 cells assessed as reduction in cell viability at 250 ug/ml by MTT assay relative to control	2022	Bioorganic & medicinal chemistry letters, 12-15, Volume: 78	Synthesis, evaluation and mechanism exploration of 2-(N-(3-nitrophenyl)-N-phenylsulfonyl)aminoacetohydroxamic acids as novel urease inhibitors.
AID1632341	Inhibition of recombinant Helicobacter pylori urease expressed in Escherichia coli rosetta DE3 after 120 mins by Berthelot colorimetric analysis	2016	Journal of medicinal chemistry, 09-08, Volume: 59, Issue:17	1,2-Benzisoselenazol-3(2H)-one Derivatives As a New Class of Bacterial Urease Inhibitors.
AID443650	Binding affinity to pyridoxal-5'-phosphate assessed as formation of PLP-aldoxime by ESI-MS analysis	2009	Journal of medicinal chemistry, Oct-08, Volume: 52, Issue:19	Hydroxamic acids as a novel family of serine racemase inhibitors: mechanistic analysis reveals different modes of interaction with the pyridoxal-5'-phosphate cofactor.
AID1896591	Antiproliferative activity against human K562 cells assessed as reduction in cell viability at 250 ug/ml by MTT assay relative to control	2022	Bioorganic & medicinal chemistry letters, 12-15, Volume: 78	Synthesis, evaluation and mechanism exploration of 2-(N-(3-nitrophenyl)-N-phenylsulfonyl)aminoacetohydroxamic acids as novel urease inhibitors.
AID1632082	Inhibition of Helicobacter pylori urease using urea as substrate assessed as ammonia production after 50 mins by indophenol method	2016	Bioorganic & medicinal chemistry, 10-01, Volume: 24, Issue:19	3-Arylpropionylhydroxamic acid derivatives as Helicobacter pylori urease inhibitors: Synthesis, molecular docking and biological evaluation.
AID566703	Inhibition of human recombinant MMP2 at 1 mM after 30 mins	2011	Journal of medicinal chemistry, Jan-27, Volume: 54, Issue:2	Identifying chelators for metalloprotein inhibitors using a fragment-based approach.
AID1235021	Inhibition of urease isolated from Helicobacter pylori ATCC 43504 assessed as ammonia production incubated for 1.5 hrs prior to testing by indophenol method	2015	Bioorganic & medicinal chemistry, Aug-01, Volume: 23, Issue:15	Synthesis and evaluation of N-analogs of 1,2-diarylethane as Helicobacter pylori urease inhibitors.
AID1432758	Inhibition of Proteus mirabilis 543 urease at pH 5.5 assessed as reduction in ammonia production using urea as substrate preincubated for 120 mins followed by substrate addition measured after 15 mins by NaOH-hypochlorite method	2017	Bioorganic & medicinal chemistry letters, 03-15, Volume: 27, Issue:6	Potent covalent inhibitors of bacterial urease identified by activity-reactivity profiling.
AID566706	Inhibition of human recombinant MMP9 at 1 mM after 30 mins	2011	Journal of medicinal chemistry, Jan-27, Volume: 54, Issue:2	Identifying chelators for metalloprotein inhibitors using a fragment-based approach.
AID1882615	Inhibition of urease (unknown origin)	2022	European journal of medicinal chemistry, Apr-15, Volume: 234	An overview on the synthetic urease inhibitors with structure-activity relationship and molecular docking.
AID1632337	Competitive inhibition of Sporosarcina pasteurii CCM 2056 urease using urea as substrate assessed as ammonia levels after 120 mins by Lineweaver-Burk plot analysis	2016	Journal of medicinal chemistry, 09-08, Volume: 59, Issue:17	1,2-Benzisoselenazol-3(2H)-one Derivatives As a New Class of Bacterial Urease Inhibitors.
AID1361236	Inhibition of Helicobacter pylori ATCC 43504 urease assessed as reduction in ammonia production preincubated for 1.5 hrs under cell free condition by indophenol method
AID107682	Dissociation constant for Matrix Metalloprotease-3 (MMP-3)	2004	Journal of medicinal chemistry, Jul-01, Volume: 47, Issue:14	Fragment-based drug discovery.
AID208331	Binding to stromelysin (MMP-3) in place of acetohydroxamic acid.	2002	Journal of medicinal chemistry, Dec-19, Volume: 45, Issue:26	NMR-based modification of matrix metalloproteinase inhibitors with improved bioavailability.
AID363230	Inhibition of Klebsiella aerogenes urease	2008	Journal of medicinal chemistry, Sep-25, Volume: 51, Issue:18	Design, synthesis, and evaluation of novel organophosphorus inhibitors of bacterial ureases.
AID373072	Inhibition of Helicobacter pylori ATCC 43504 urease assessed as ammonia production by indophenol method	2009	European journal of medicinal chemistry, May, Volume: 44, Issue:5	Amines and oximes derived from deoxybenzoins as Helicobacter pylori urease inhibitors.
AID499222	Inhibition of Klebsiella aerogenes urease	2010	Journal of medicinal chemistry, Aug-12, Volume: 53, Issue:15	Computer-aided optimization of phosphinic inhibitors of bacterial ureases.
AID269950	Inhibition of human CA9	2006	Bioorganic & medicinal chemistry letters, Aug-15, Volume: 16, Issue:16	N-hydroxyurea--a versatile zinc binding function in the design of metalloenzyme inhibitors.
AID1361237	Ratio of IC50 for Helicobacter pylori ATCC 43504 urease under cell free condition to IC50 for urease in intact Helicobacter pylori ATCC 43504
AID209726	Antibacterial activity against Streptococcus pneumoniae (SPNE) 9912	2001	Bioorganic & medicinal chemistry letters, Jun-04, Volume: 11, Issue:11	Identification of novel potent hydroxamic acid inhibitors of peptidyl deformylase and the importance of the hydroxamic acid functionality on inhibition.
AID47750	Inhibitory activity against carbonic anhydrase II	2002	Journal of medicinal chemistry, Aug-15, Volume: 45, Issue:17	Successful virtual screening for novel inhibitors of human carbonic anhydrase: strategy and experimental confirmation.
AID1893771	Inhibition of recombinant human QC using H-Gln-AMC hydrobromide as fluorogenic substrate incubated for 6 hrs by fluorometric microplate reader analysis	2022	ACS medicinal chemistry letters, Sep-08, Volume: 13, Issue:9	2-Amino-1,3,4-thiadiazoles as Glutaminyl Cyclases Inhibitors Increase Phagocytosis through Modification of CD47-SIRPα Checkpoint.
AID1432756	Reversible inhibition of Sporosarcina pasteurii CCM 2056 urease assessed as reduction in ammonia production by measuring recovery of enzyme activity at 10 times IC50 preincubated for 60 mins followed by 100-fold dilution in to PBS containing urea as subst	2017	Bioorganic & medicinal chemistry letters, 03-15, Volume: 27, Issue:6	Potent covalent inhibitors of bacterial urease identified by activity-reactivity profiling.
AID206873	Antibacterial activity against Staphylococcus aureus (SAUR) 9218	2001	Bioorganic & medicinal chemistry letters, Jun-04, Volume: 11, Issue:11	Identification of novel potent hydroxamic acid inhibitors of peptidyl deformylase and the importance of the hydroxamic acid functionality on inhibition.
AID1055728	Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method	2013	European journal of medicinal chemistry, , Volume: 70	Solution-phase microwave assisted parallel synthesis of N,N'-disubstituted thioureas derived from benzoic acid: biological evaluation and molecular docking studies.
AID977599	Inhibition of sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM	2013	Molecular pharmacology, Jun, Volume: 83, Issue:6	Structure-based identification of OATP1B1/3 inhibitors.
AID1361235	Inhibition of urease in Helicobacter pylori ATCC 43504 assessed as reduction in ammonia production preincubated for 1.5 hrs by indophenol method
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.
AID672230	Inhibition of Helicobacter pylori urease assessed as ammonia production at 100 uM preincubated for 3 hrs measured by indophenol method	2012	Bioorganic & medicinal chemistry, Aug-15, Volume: 20, Issue:16	Synthesis, biological evaluation, and molecular docking studies of 2,5-substituted-1,4-benzoquinone as novel urease inhibitors.
AID1432757	Inhibition of Proteus mirabilis 543 urease at pH 5.5 assessed as reduction in ammonia production using urea as substrate measured after 15 mins by NaOH-hypochlorite method	2017	Bioorganic & medicinal chemistry letters, 03-15, Volume: 27, Issue:6	Potent covalent inhibitors of bacterial urease identified by activity-reactivity profiling.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
AID1802547	In Vitro Urease Inhibition Assay from Article 10.1016/j.bioorg.2016.11.002: \\Design, synthesis, molecular docking, anti-Proteus mirabilis and urease inhibition of new fluoroquinolone carboxylic acid derivatives.\\	2017	Bioorganic chemistry, 02, Volume: 70	Design, synthesis, molecular docking, anti-Proteus mirabilis and urease inhibition of new fluoroquinolone carboxylic acid derivatives.
AID1800257	Urease Inhibition Assay from Article 10.1016/j.bioorg.2013.10.001: \\Design, synthesis, molecular docking studies and in vitro screening of ethyl 4-(3-benzoylthioureido) benzoates as urease inhibitors.\\	2014	Bioorganic chemistry, Feb, Volume: 52	Design, synthesis, molecular docking studies and in vitro screening of ethyl 4-(3-benzoylthioureido) benzoates as urease inhibitors.
AID1803087	Urease Inhibition Assay from Article 10.3109/14756366.2011.599065: \\Synthesis, inhibitory activity and molecular docking studies of two Cu(II) complexes against Helicobacter pylori urease.\\	2012	Journal of enzyme inhibition and medicinal chemistry, Aug, Volume: 27, Issue:4	Synthesis, inhibitory activity and molecular docking studies of two Cu(II) complexes against Helicobacter pylori urease.
AID1159607	Screen for inhibitors of RMI FANCM (MM2) intereaction	2016	Journal of biomolecular screening, Jul, Volume: 21, Issue:6	A High-Throughput Screening Strategy to Identify Protein-Protein Interaction Inhibitors That Block the Fanconi Anemia DNA Repair Pathway.
AID1159550	Human Phosphogluconate dehydrogenase (6PGD) Inhibitor Screening	2015	Nature cell biology, Nov, Volume: 17, Issue:11	6-Phosphogluconate dehydrogenase links oxidative PPP, lipogenesis and tumour growth by inhibiting LKB1-AMPK signalling.
[information is prepared from bioassay data collected from National Library of Medicine (NLM), extracted Dec-2023]

Timeframe	Studies, This Drug (%)	All Drugs %
pre-1990	64 (28.32)	18.7374
1990's	33 (14.60)	18.2507
2000's	47 (20.80)	29.6817
2010's	69 (30.53)	24.3611
2020's	13 (5.75)	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	5 (2.09%)	5.53%
Reviews	14 (5.86%)	6.00%
Case Studies	5 (2.09%)	4.05%
Observational	0 (0.00%)	0.25%
Other	215 (89.96%)	84.16%
[information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Trial	Phase	Enrollment	Study Type	Start Date	Status
Manipulating the Gut Microbiome Study[NCT03181828]	Phase 1/Phase 2	4 participants (Actual)	Interventional	2017-03-24	Terminated(stopped due to The incidence of AEs was higher than the IB reported.)
[information is prepared from clinicaltrials.gov, extracted Sep-2024]

Intervention	Atom % Excess (Mean)
	0 min	30 min	60 min	90 min	120 min	180	240
Acetohydroxamic Acid Oral Tablet	0	-0.00216	0.000959	0.00129	0.00152	-0.00392	-0.000537
No Intervention	0	0.00268	0.000318	0.00336	0.00277	-0.000982	0.00203

Intervention	micromol/L (Mean)
	0 Min	30 Min	60 Min	90 Min	120 Min	180 Min	240
Acetohydroxamic Acid Oral Tablet	0	174.9	151.9	140.9	137.3	127.8	119.9
No Intervention	0	199.5	165.2	152.4	136.8	126.5	117.2

Substance	Description	Relationhip Strength	Studies	Trials	Classes	Roles
catechol	[no description available]	medium	4	0	catechols	allelochemical; genotoxin; plant metabolite
oxyquinoline	[no description available]	medium	4	0	monohydroxyquinoline	antibacterial agent; antifungal agrochemical; antiseptic drug; iron chelator
deferiprone	[no description available]	medium	5	0	4-pyridones	iron chelator; protective agent
deferoxamine	[no description available]	medium	7	0	acyclic desferrioxamine	bacterial metabolite; ferroptosis inhibitor; iron chelator; siderophore
pyromeconic acid	[no description available]	medium	3	0
1-hydroxy-2(1h)-pyridinone	[no description available]	medium	3	0
1-methyl-2-ethyl-3-hydroxypyridin-4-one	[no description available]	medium	2	0
cp094	[no description available]	medium	2	0
cp 102	[no description available]	medium	1	0
cp 41	[no description available]	medium	1	0
1-ethyl-2-methyl-3-hydroxypyridin-4-one	[no description available]	medium	2	0
1-(ethan-1-ol)-2-methyl-3-hydroxypyridin-4-one	[no description available]	medium	1	0
3,4-dihydroxypyridine	[no description available]	medium	1	0	4-pyridones; dihydroxypyridine
1-propyl-2-methyl-3-hydroxypyrid-4-one	[no description available]	medium	1	0
pyridine-2-aldoxime	[no description available]	medium	1	0
benzoic acid	[no description available]	medium	1	0	benzoic acids	algal metabolite; antimicrobial food preservative; drug allergen; EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor; EC 3.1.1.3 (triacylglycerol lipase) inhibitor; human xenobiotic metabolite; plant metabolite
ethylenediamine	[no description available]	medium	1	0	alkane-alpha,omega-diamine	GABA agonist
1,2-diaminobenzene	[no description available]	medium	1	0	phenylenediamine	hydrogen donor
diethylenetriamine	[no description available]	medium	1	0	polyazaalkane; triamine
2-hydroxypyridine	[no description available]	medium	1	0	monohydroxypyridine	plant metabolite
2-(aminomethyl)pyridine	[no description available]	medium	1	0	pyridines
2-(2-aminoethyl)pyridine	[no description available]	medium	1	0	aminoalkylpyridine; primary amine	histamine agonist; metabolite
2-acetylcyclopentanone	[no description available]	medium	3	0
N1-(4-methyl-1,3-thiazol-2-yl)acetamide	[no description available]	medium	1	0	thiazoles
acetazolamide	[no description available]	medium	5	0	monocarboxylic acid amide; sulfonamide; thiadiazoles	anticonvulsant; diuretic; EC 4.2.1.1 (carbonic anhydrase) inhibitor
dichlorphenamide	[no description available]	medium	2	0	dichlorobenzene; sulfonamide	antiglaucoma drug; EC 4.2.1.1 (carbonic anhydrase) inhibitor; ophthalmology drug
hydrochlorothiazide	[no description available]	medium	6	0	benzothiadiazine; organochlorine compound; sulfonamide	antihypertensive agent; diuretic; environmental contaminant; xenobiotic
methazolamide	[no description available]	medium	2	0	sulfonamide; thiadiazoles
2,4-dichloro-5-sulfamoylbenzoic acid	[no description available]	medium	1	0
sezolamide	[no description available]	medium	1	0
5-dimethylaminonaphthalene-1-sulfonamide	[no description available]	medium	1	0
trifluoromethylsulfonamide	[no description available]	medium	1	0
dorzolamide	[no description available]	medium	2	0	sulfonamide; thiophenes	antiglaucoma drug; antihypertensive agent; EC 4.2.1.1 (carbonic anhydrase) inhibitor
salicylic acid	[no description available]	medium	3	0	monohydroxybenzoic acid	algal metabolite; antifungal agent; antiinfective agent; EC 1.11.1.11 (L-ascorbate peroxidase) inhibitor; keratolytic drug; plant hormone; plant metabolite
hydroxyurea	[no description available]	medium	16	0	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
salicylamide	[no description available]	medium	3	0	phenols; salicylamides	antirheumatic drug; non-narcotic analgesic
3-mercaptopropionic acid	[no description available]	medium	1	0	mercaptopropanoic acid	algal metabolite
4,4'-dihydroxybiphenyl	[no description available]	medium	1	0	hydroxybiphenyls
benzohydroxamic acid	[no description available]	medium	6	0
n-hydroxyurethane	[no description available]	medium	2	0
4-phenylpyridine	[no description available]	medium	1	0	phenylpyridine
2-acetylpyridine	[no description available]	medium	1	0	aromatic ketone
4,4,4-trifluoro-1-phenyl-1,3-butanedione	[no description available]	medium	1	0
indole	[no description available]	medium	1	0	indole; polycyclic heteroarene	Escherichia coli metabolite
tacrine	[no description available]	medium	3	0	acridines; aromatic amine	EC 3.1.1.7 (acetylcholinesterase) inhibitor
abt 702	[no description available]	medium	1	0	bipyridines
N-[4-(4-morpholinyl)butyl]-2-benzofurancarboxamide	[no description available]	medium	1	0	benzofurans
aminosalicylic acid	[no description available]	medium	6	0	aminobenzoic acid; phenols	antitubercular agent
4-phenylphenol	[no description available]	medium	2	0	hydroxybiphenyls
benzanilide	[no description available]	medium	1	0
1,4-benzodioxan	[no description available]	medium	1	0
hadacidin	[no description available]	medium	1	0	aldehyde; monocarboxylic acid; N-hydroxy-alpha-amino-acid	antimicrobial agent; antineoplastic agent; Penicillium metabolite; teratogenic agent
4-phenylbenzoic acid	[no description available]	medium	1	0
benzo(b)thiophene-2-carboxylic acid	[no description available]	medium	1	0
propidium iodide	[no description available]	medium	1	0	organic iodide salt
gs 4071	[no description available]	medium	1	0	acetate ester; amino acid; cyclohexenecarboxylic acid; primary amino compound	antiviral drug; EC 3.2.1.18 (exo-alpha-sialidase) inhibitor; marine xenobiotic metabolite
N(2)-carbamimidoyl-N-{2-[4-(3-{4-[(5-carboxyfuran-2-yl)methoxy]-2,3-dichlorophenyl}-1-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-D-leucinamide	[no description available]	medium	2	0	D-leucine derivative; dichlorobenzene; furoic acid; glycine derivative; guanidines; pyrazolylpiperidine
cp 91149	[no description available]	medium	1	0
5,10-methylenetetrahydrofolic acid	[no description available]	medium	1	0	benzamides; methylenetetrahydrofolic acid
bupropion	[no description available]	medium	3	0	aromatic ketone; monochlorobenzenes; secondary amino compound	antidepressant; environmental contaminant; xenobiotic
aminocaproic acid	[no description available]	medium	4	0	amino acid zwitterion; epsilon-amino acid; omega-amino fatty acid	antifibrinolytic drug; hematologic agent; metabolite
phenytoin	[no description available]	medium	4	0	imidazolidine-2,4-dione	anticonvulsant; drug allergen; sodium channel blocker; teratogenic agent
acebutolol	[no description available]	medium	4	0	aromatic amide; ethanolamines; ether; monocarboxylic acid amide; propanolamine; secondary amino compound	anti-arrhythmia drug; antihypertensive agent; beta-adrenergic antagonist; sympathomimetic agent
acetaminophen	[no description available]	medium	4	0	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
albuterol	[no description available]	medium	4	0	phenols; phenylethanolamines; secondary amino compound	beta-adrenergic agonist; bronchodilator agent; environmental contaminant; xenobiotic
alendronate	[no description available]	medium	4	0	1,1-bis(phosphonic acid); primary amino compound	bone density conservation agent; EC 2.5.1.1 (dimethylallyltranstransferase) inhibitor
alprazolam	[no description available]	medium	3	0	organochlorine compound; triazolobenzodiazepine	anticonvulsant; anxiolytic drug; GABA agonist; muscle relaxant; sedative; xenobiotic
altretamine	[no description available]	medium	2	0	triamino-1,3,5-triazine
amantadine	[no description available]	medium	3	0	adamantanes; primary aliphatic amine	analgesic; antiparkinson drug; antiviral drug; dopaminergic agent; NMDA receptor antagonist; non-narcotic analgesic
amifostine anhydrous	[no description available]	medium	2	0	diamine; organic thiophosphate	antioxidant; prodrug; radiation protective agent
aminoglutethimide	[no description available]	medium	3	0	dicarboximide; piperidones; substituted aniline	adrenergic agent; anticonvulsant; antineoplastic agent; EC 1.14.14.14 (aromatase) inhibitor
theophylline	[no description available]	medium	4	0	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	0	1-benzofurans; aromatic ketone; organoiodine compound; tertiary amino compound	cardiovascular drug
amitriptyline	[no description available]	medium	4	0	carbotricyclic compound; tertiary amine	adrenergic uptake inhibitor; antidepressant; environmental contaminant; tropomyosin-related kinase B receptor agonist; xenobiotic
amlexanox	[no description available]	medium	1	0	monocarboxylic acid; pyridochromene	anti-allergic agent; anti-ulcer drug; non-steroidal anti-inflammatory drug
amlodipine	[no description available]	medium	4	0	dihydropyridine; ethyl ester; methyl ester; monochlorobenzenes; primary amino compound	antihypertensive agent; calcium channel blocker; vasodilator agent
amoxapine	[no description available]	medium	2	0	dibenzooxazepine	adrenergic uptake inhibitor; antidepressant; dopaminergic antagonist; geroprotector; serotonin uptake inhibitor
anastrozole	[no description available]	medium	3	0	nitrile; triazoles	antineoplastic agent; EC 1.14.14.14 (aromatase) inhibitor
apraclonidine	[no description available]	medium	1	0	dichlorobenzene; guanidines; imidazolines	alpha-adrenergic agonist; antiglaucoma drug; beta-adrenergic agonist; diagnostic agent; ophthalmology drug
aspirin	[no description available]	medium	4	0	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
astemizole	[no description available]	medium	1	0	benzimidazoles; piperidines	anti-allergic agent; anticoronaviral agent; H1-receptor antagonist
atenolol	[no description available]	medium	5	0	ethanolamines; monocarboxylic acid amide; propanolamine	anti-arrhythmia drug; antihypertensive agent; beta-adrenergic antagonist; environmental contaminant; sympatholytic agent; xenobiotic
azathioprine	[no description available]	medium	4	0	aryl sulfide; C-nitro compound; imidazoles; thiopurine	antimetabolite; antineoplastic agent; carcinogenic agent; DNA synthesis inhibitor; hepatotoxic agent; immunosuppressive agent; prodrug
azelaic acid	[no description available]	medium	1	0	alpha,omega-dicarboxylic acid; dicarboxylic fatty acid	antibacterial agent; antineoplastic agent; dermatologic drug; plant metabolite
azelastine	[no description available]	medium	1	0	monochlorobenzenes; phthalazines; tertiary amino compound	anti-allergic agent; anti-asthmatic drug; bronchodilator agent; EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor; H1-receptor antagonist; platelet aggregation inhibitor
baclofen	[no description available]	medium	3	0	amino acid zwitterion; gamma-amino acid; monocarboxylic acid; monochlorobenzenes; primary amino compound	central nervous system depressant; GABA agonist; muscle relaxant
bepridil	[no description available]	medium	2	0	pyrrolidines; tertiary amine	anti-arrhythmia drug; antihypertensive agent; calcium channel blocker; vasodilator agent
betaxolol	[no description available]	medium	2	0	propanolamine	antihypertensive agent; beta-adrenergic antagonist; sympatholytic agent
bicalutamide	[no description available]	medium	3	0	(trifluoromethyl)benzenes; monocarboxylic acid amide; monofluorobenzenes; nitrile; sulfone; tertiary alcohol
bisoprolol	[no description available]	medium	4	0	secondary alcohol; secondary amine	anti-arrhythmia drug; antihypertensive agent; beta-adrenergic antagonist; sympatholytic agent
brimonidine	[no description available]	medium	1	0	imidazoles; quinoxaline derivative; secondary amine	adrenergic agonist; alpha-adrenergic agonist; antihypertensive agent
bumetanide	[no description available]	medium	4	0	amino acid; benzoic acids; sulfonamide	diuretic; EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor
buspirone	[no description available]	medium	3	0	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	3	0	methanesulfonate ester	alkylating agent; antineoplastic agent; carcinogenic agent; insect sterilant; teratogenic agent
butenafine	[no description available]	medium	1	0	naphthalenes; tertiary amine	antifungal drug; EC 1.14.13.132 (squalene monooxygenase) inhibitor
verapamil	[no description available]	medium	4	0	aromatic ether; nitrile; polyether; tertiary amino compound
carbamazepine	[no description available]	medium	4	0	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
carmustine	[no description available]	medium	4	0	N-nitrosoureas; organochlorine compound	alkylating agent; antineoplastic agent
carteolol	[no description available]	medium	2	0	quinolone; secondary alcohol	anti-arrhythmia drug; antiglaucoma drug; antihypertensive agent; beta-adrenergic antagonist; sympatholytic agent
carvedilol	[no description available]	medium	3	0	carbazoles; secondary alcohol; secondary amino compound	alpha-adrenergic antagonist; antihypertensive agent; beta-adrenergic antagonist; cardiovascular drug; vasodilator agent
cetirizine	[no description available]	medium	3	0	ether; monocarboxylic acid; monochlorobenzenes; piperazines	anti-allergic agent; environmental contaminant; H1-receptor antagonist; xenobiotic
chlormezanone	[no description available]	medium	3	0	1,3-thiazine; lactam; monochlorobenzenes; sulfone	antipsychotic agent; anxiolytic drug; muscle relaxant
ciclopirox	[no description available]	medium	1	0	cyclic hydroxamic acid; hydroxypyridone antifungal drug; pyridone	antibacterial agent; antiseborrheic
cinoxacin	[no description available]	medium	2	0	cinnolines; oxacycle; oxo carboxylic acid	antibacterial drug; antiinfective agent
ciprofloxacin	[no description available]	medium	3	0	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
cisapride	[no description available]	medium	2	0	benzamides
clofazimine	[no description available]	medium	2	0	monochlorobenzenes; phenazines	dye; leprostatic drug; non-steroidal anti-inflammatory drug
clomipramine	[no description available]	medium	3	0	dibenzoazepine	anticoronaviral agent; antidepressant; EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor; serotonergic antagonist; serotonergic drug; serotonin uptake inhibitor
clonidine	[no description available]	medium	4	0	clonidine; imidazoline
chlorazepate	[no description available]	medium	3	0	1,4-benzodiazepinone	anticonvulsant; anxiolytic drug; GABA modulator; prodrug
cyclobenzaprine	[no description available]	medium	2	0	carbotricyclic compound	antidepressant; muscle relaxant; tranquilizing drug
diazepam	[no description available]	medium	4	0	1,4-benzodiazepinone; organochlorine compound	anticonvulsant; anxiolytic drug; environmental contaminant; sedative; xenobiotic
diclofenac	[no description available]	medium	4	0	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
diflunisal	[no description available]	medium	4	0	monohydroxybenzoic acid; organofluorine compound	non-narcotic analgesic; non-steroidal anti-inflammatory drug
dipivefrin	[no description available]	medium	1	0	ethanolamines; pivalate ester	adrenergic agonist; antiglaucoma drug; ophthalmology drug; prodrug; sympathomimetic agent
disopyramide	[no description available]	medium	3	0	monocarboxylic acid amide; pyridines; tertiary amino compound	anti-arrhythmia drug
disulfiram	[no description available]	medium	3	0	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
valproic acid	[no description available]	medium	3	0	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
doxazosin	[no description available]	medium	2	0	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	3	0	dibenzooxepine; tertiary amino compound	antidepressant
droperidol	[no description available]	medium	3	0	aromatic ketone; benzimidazoles; organofluorine compound	anaesthesia adjuvant; antiemetic; dopaminergic antagonist; first generation antipsychotic
econazole	[no description available]	medium	2	0	dichlorobenzene; ether; imidazoles; monochlorobenzenes
enflurane	[no description available]	medium	2	0	ether; organochlorine compound; organofluorine compound	anaesthetic
enoxacin	[no description available]	medium	2	0	1,8-naphthyridine derivative; amino acid; fluoroquinolone antibiotic; monocarboxylic acid; N-arylpiperazine; quinolone antibiotic	antibacterial drug; DNA synthesis inhibitor
estazolam	[no description available]	medium	3	0	triazoles; triazolobenzodiazepine	anticonvulsant; anxiolytic drug; GABA modulator
etidronate	[no description available]	medium	3	0	1,1-bis(phosphonic acid)	antineoplastic agent; bone density conservation agent; chelator
etodolac	[no description available]	medium	3	0	monocarboxylic acid; organic heterotricyclic compound	antipyretic; cyclooxygenase 2 inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug
brl 42810	[no description available]	medium	3	0	2-aminopurines; acetate ester	antiviral drug; prodrug
felbamate	[no description available]	medium	3	0	carbamate ester	anticonvulsant; neuroprotective agent
felodipine	[no description available]	medium	4	0	dichlorobenzene; dihydropyridine; ethyl ester; methyl ester	anti-arrhythmia drug; antihypertensive agent; calcium channel blocker; vasodilator agent
fenfluramine	[no description available]	medium	1	0	(trifluoromethyl)benzenes; secondary amino compound	appetite depressant; serotonergic agonist; serotonin uptake inhibitor
fentanyl	[no description available]	medium	3	0	anilide; monocarboxylic acid amide; piperidines	adjuvant; anaesthesia adjuvant; anaesthetic; intravenous anaesthetic; mu-opioid receptor agonist; opioid analgesic
fexofenadine	[no description available]	medium	2	0	piperidines; tertiary amine	anti-allergic agent; H1-receptor antagonist
flecainide	[no description available]	medium	4	0	aromatic ether; monocarboxylic acid amide; organofluorine compound; piperidines	anti-arrhythmia drug
fluconazole	[no description available]	medium	4	0	conazole antifungal drug; difluorobenzene; tertiary alcohol; triazole antifungal drug	environmental contaminant; P450 inhibitor; xenobiotic
flucytosine	[no description available]	medium	3	0	aminopyrimidine; nucleoside analogue; organofluorine compound; pyrimidine antifungal drug; pyrimidone	prodrug
fluphenazine	[no description available]	medium	3	0	N-alkylpiperazine; organofluorine compound; phenothiazines	anticoronaviral agent; dopaminergic antagonist; phenothiazine antipsychotic drug
flumazenil	[no description available]	medium	3	0	ethyl ester; imidazobenzodiazepine; organofluorine compound	antidote to benzodiazepine poisoning; GABA antagonist
fluorouracil	[no description available]	medium	3	0	nucleobase analogue; organofluorine compound	antimetabolite; antineoplastic agent; environmental contaminant; immunosuppressive agent; radiosensitizing agent; xenobiotic
fluoxetine	[no description available]	medium	4	0	(trifluoromethyl)benzenes; aromatic ether; secondary amino compound
fluphenazine depot	[no description available]	medium	1	0	decanoate ester; N-alkylpiperazine; organofluorine compound; phenothiazines	dopaminergic antagonist; phenothiazine antipsychotic drug; prodrug
fluphenazine enanthate	[no description available]	medium	1	0	phenothiazines
flurbiprofen	[no description available]	medium	4	0	fluorobiphenyl; monocarboxylic acid	antipyretic; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug
flutamide	[no description available]	medium	4	0	(trifluoromethyl)benzenes; monocarboxylic acid amide	androgen antagonist; antineoplastic agent
foscarnet	[no description available]	medium	2	0	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	0	chlorobenzoic acid; furans; sulfonamide	environmental contaminant; loop diuretic; xenobiotic
gabapentin	[no description available]	medium	2	0	gamma-amino acid	anticonvulsant; calcium channel blocker; environmental contaminant; xenobiotic
gemfibrozil	[no description available]	medium	3	0	aromatic ether	antilipemic drug
glimepiride	[no description available]	medium	2	0	sulfonamide
glipizide	[no description available]	medium	2	0	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	3	0	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
granisetron	[no description available]	medium	2	0	aromatic amide; indazoles
guanfacine	[no description available]	medium	2	0	acetamides
haloperidol	[no description available]	medium	4	0	aromatic ketone; hydroxypiperidine; monochlorobenzenes; organofluorine compound; tertiary alcohol	antidyskinesia agent; antiemetic; dopaminergic antagonist; first generation antipsychotic; serotonergic antagonist
halothane	[no description available]	medium	2	0	haloalkane; organobromine compound; organochlorine compound; organofluorine compound	inhalation anaesthetic
hydroxyzine	[no description available]	medium	4	0	hydroxyether; monochlorobenzenes; N-alkylpiperazine	anticoronaviral agent; antipruritic drug; anxiolytic drug; dermatologic drug; H1-receptor antagonist
ibuprofen	[no description available]	medium	4	0	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
phenelzine	[no description available]	medium	4	0	primary amine
ifosfamide	[no description available]	medium	3	0	ifosfamides	alkylating agent; antineoplastic agent; environmental contaminant; immunosuppressive agent; xenobiotic
amrinone	[no description available]	medium	4	0	bipyridines	EC 3.1.4.* (phosphoric diester hydrolase) inhibitor
indapamide	[no description available]	medium	4	0	indoles; organochlorine compound; sulfonamide	antihypertensive agent; diuretic
indomethacin	[no description available]	medium	4	0	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
iodixanol	[no description available]	medium	1	0	organoiodine compound	radioopaque medium
iohexol	[no description available]	medium	2	0	benzenedicarboxamide; organoiodine compound	environmental contaminant; radioopaque medium; xenobiotic
iopromide	[no description available]	medium	1	0	dicarboxylic acid diamide; organoiodine compound	environmental contaminant; nephrotoxic agent; radioopaque medium; xenobiotic
ioversol	[no description available]	medium	2	0	amidobenzoic acid
isoflurane	[no description available]	medium	2	0	organofluorine compound	inhalation anaesthetic
isoniazid	[no description available]	medium	4	0	carbohydrazide	antitubercular agent; drug allergen
isradipine	[no description available]	medium	3	0	benzoxadiazole; dihydropyridine; isopropyl ester; methyl ester
itraconazole	[no description available]	medium	3	0	piperazines
ketoconazole	[no description available]	medium	5	0	dichlorobenzene; dioxolane; ether; imidazoles; N-acylpiperazine; N-arylpiperazine
ketoprofen	[no description available]	medium	4	0	benzophenones; oxo monocarboxylic acid	antipyretic; drug allergen; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; environmental contaminant; non-steroidal anti-inflammatory drug; xenobiotic
ketorolac	[no description available]	medium	2	0	amino acid; aromatic ketone; monocarboxylic acid; pyrrolizines; racemate	analgesic; cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor; non-steroidal anti-inflammatory drug
labetalol	[no description available]	medium	4	0	benzamides; benzenes; phenols; primary carboxamide; salicylamides; secondary alcohol; secondary amino compound
lamotrigine	[no description available]	medium	3	0	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	5	0	benzimidazoles; pyridines; sulfoxide	anti-ulcer drug; EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor
lomefloxacin	[no description available]	medium	2	0	fluoroquinolone antibiotic; N-arylpiperazine; quinolinemonocarboxylic acid; quinolone antibiotic; quinolone	antimicrobial agent; antitubercular agent; photosensitizing agent
loratadine	[no description available]	medium	2	0	benzocycloheptapyridine; ethyl ester; N-acylpiperidine; organochlorine compound; tertiary carboxamide	anti-allergic agent; cholinergic antagonist; geroprotector; H1-receptor antagonist
losartan	[no description available]	medium	4	0	biphenylyltetrazole; imidazoles	angiotensin receptor antagonist; anti-arrhythmia drug; antihypertensive agent; endothelin receptor antagonist
loxapine	[no description available]	medium	2	0	dibenzooxazepine	antipsychotic agent; dopaminergic antagonist
maprotiline	[no description available]	medium	3	0	anthracenes
mebendazole	[no description available]	medium	3	0	aromatic ketone; benzimidazoles; carbamate ester	antinematodal drug; microtubule-destabilising agent; tubulin modulator
meclofenamic acid	[no description available]	medium	2	0	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
mefenamic acid	[no description available]	medium	3	0	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
mefloquine hydrochloride	[no description available]	medium	2	0	organofluorine compound; piperidines; quinolines; secondary alcohol
mesalamine	[no description available]	medium	3	0	amino acid; aromatic amine; monocarboxylic acid; monohydroxybenzoic acid; phenols	non-steroidal anti-inflammatory drug
metformin	[no description available]	medium	3	0	guanidines	environmental contaminant; geroprotector; hypoglycemic agent; xenobiotic
metoclopramide	[no description available]	medium	4	0	benzamides; monochlorobenzenes; substituted aniline; tertiary amino compound	antiemetic; dopaminergic antagonist; environmental contaminant; gastrointestinal drug; xenobiotic
metoprolol	[no description available]	medium	3	0	aromatic ether; propanolamine; secondary alcohol; secondary amino compound	antihypertensive agent; beta-adrenergic antagonist; environmental contaminant; geroprotector; xenobiotic
metronidazole	[no description available]	medium	7	0	C-nitro compound; imidazoles; primary alcohol	antiamoebic agent; antibacterial drug; antimicrobial agent; antiparasitic agent; antitrichomonal drug; environmental contaminant; prodrug; radiosensitizing agent; xenobiotic
mexiletine	[no description available]	medium	3	0	aromatic ether; primary amino compound	anti-arrhythmia drug
midazolam	[no description available]	medium	3	0	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	2	0	amino acid amide; aromatic ether; secondary alcohol	alpha-adrenergic agonist; prodrug; sympathomimetic agent; vasoconstrictor agent
minoxidil	[no description available]	medium	4	0	dialkylarylamine; tertiary amino compound
mirtazapine	[no description available]	medium	3	0	benzazepine; tetracyclic antidepressant	alpha-adrenergic antagonist; anxiolytic drug; H1-receptor antagonist; histamine antagonist; oneirogen; serotonergic antagonist
mitoxantrone	[no description available]	medium	3	0	dihydroxyanthraquinone	analgesic; antineoplastic agent
nabumetone	[no description available]	medium	4	0	methoxynaphthalene; methyl ketone	cyclooxygenase 2 inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug; prodrug
nefazodone	[no description available]	medium	3	0	aromatic ether; monochlorobenzenes; N-alkylpiperazine; N-arylpiperazine; triazoles	alpha-adrenergic antagonist; analgesic; antidepressant; serotonergic antagonist; serotonin uptake inhibitor
nevirapine	[no description available]	medium	3	0	cyclopropanes; dipyridodiazepine	antiviral drug; HIV-1 reverse transcriptase inhibitor
nicardipine	[no description available]	medium	2	0	benzenes; C-nitro compound; diester; dihydropyridine; methyl ester; tertiary amino compound
nifedipine	[no description available]	medium	4	0	C-nitro compound; dihydropyridine; methyl ester	calcium channel blocker; human metabolite; tocolytic agent; vasodilator agent
nilutamide	[no description available]	medium	3	0	(trifluoromethyl)benzenes; C-nitro compound; imidazolidinone	androgen antagonist; antineoplastic agent
nimodipine	[no description available]	medium	3	0	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	0	C-nitro compound; dicarboxylic acids and O-substituted derivatives; diester; dihydropyridine; methyl ester
nizatidine	[no description available]	medium	3	0	1,3-thiazoles; C-nitro compound; carboxamidine; organic sulfide; tertiary amino compound	anti-ulcer drug; cholinergic drug; H2-receptor antagonist
masoprocol	[no description available]	medium	2	0	catechols; lignan; tetrol	antioxidant; ferroptosis inhibitor; geroprotector; plant metabolite
norfloxacin	[no description available]	medium	5	0	fluoroquinolone antibiotic; N-arylpiperazine; quinolinemonocarboxylic acid; quinolone antibiotic; quinolone	antibacterial drug; DNA synthesis inhibitor; environmental contaminant; xenobiotic
nortriptyline	[no description available]	medium	4	0	organic tricyclic compound; secondary amine	adrenergic uptake inhibitor; analgesic; antidepressant; antineoplastic agent; apoptosis inducer; drug metabolite
ofloxacin	[no description available]	medium	3	0	3-oxo monocarboxylic acid; N-arylpiperazine; N-methylpiperazine; organofluorine compound; oxazinoquinoline
omeprazole	[no description available]	medium	5	0	aromatic ether; benzimidazoles; pyridines; sulfoxide
ondansetron	[no description available]	medium	3	0	carbazoles
oxaprozin	[no description available]	medium	3	0	1,3-oxazoles; monocarboxylic acid	analgesic; non-steroidal anti-inflammatory drug
pamidronate	[no description available]	medium	4	0	phosphonoacetic acid
pemoline	[no description available]	medium	3	0	1,3-oxazoles	central nervous system stimulant
pentamidine	[no description available]	medium	3	0	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
pentoxifylline	[no description available]	medium	3	0	oxopurine
perphenazine	[no description available]	medium	4	0	N-(2-hydroxyethyl)piperazine; N-alkylpiperazine; organochlorine compound; phenothiazines	antiemetic; dopaminergic antagonist; phenothiazine antipsychotic drug
pindolol	[no description available]	medium	2	0	indoles; secondary amine	antiglaucoma drug; antihypertensive agent; beta-adrenergic antagonist; serotonergic antagonist; vasodilator agent
pirbuterol	[no description available]	medium	1	0	pyridines
prazepam	[no description available]	medium	1	0	benzodiazepine
praziquantel	[no description available]	medium	3	0	isoquinolines
prazosin	[no description available]	medium	3	0	aromatic ether; furans; monocarboxylic acid amide; piperazines; quinazolines	alpha-adrenergic antagonist; antihypertensive agent; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor
primidone	[no description available]	medium	3	0	pyrimidone	anticonvulsant; environmental contaminant; xenobiotic
probenecid	[no description available]	medium	4	0	benzoic acids; sulfonamide	uricosuric drug
procainamide	[no description available]	medium	4	0	benzamides	anti-arrhythmia drug; platelet aggregation inhibitor; sodium channel blocker
procarbazine	[no description available]	medium	4	0	benzamides; hydrazines	antineoplastic agent
propafenone	[no description available]	medium	2	0	aromatic ketone; secondary alcohol; secondary amino compound	anti-arrhythmia drug
propofol	[no description available]	medium	3	0	phenols	anticonvulsant; antiemetic; intravenous anaesthetic; radical scavenger; sedative
sch 16134	[no description available]	medium	2	0	benzodiazepine
ranitidine	[no description available]	medium	3	0	aralkylamine
riluzole	[no description available]	medium	3	0	benzothiazoles
rimantadine	[no description available]	medium	2	0	alkylamine
risperidone	[no description available]	medium	3	0	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
salmeterol xinafoate	[no description available]	medium	1	0	ether; phenols; primary alcohol; secondary alcohol; secondary amino compound
sevoflurane	[no description available]	medium	2	0	ether; organofluorine compound	central nervous system depressant; inhalation anaesthetic; platelet aggregation inhibitor
sulfadiazine	[no description available]	medium	3	0	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
sotalol	[no description available]	medium	3	0	ethanolamines; secondary alcohol; secondary amino compound; sulfonamide	anti-arrhythmia drug; beta-adrenergic antagonist; environmental contaminant; xenobiotic
sulconazole	[no description available]	medium	1	0	dichlorobenzene; imidazoles; monochlorobenzenes; organic sulfide
sulfasalazine	[no description available]	medium	3	0
sumatriptan	[no description available]	medium	2	0	sulfonamide; tryptamines	serotonergic agonist; vasoconstrictor agent
suprofen	[no description available]	medium	2	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
tazarotene	[no description available]	medium	1	0	acetylenic compound; ethyl ester; pyridines; retinoid; thiochromane	keratolytic drug; prodrug; teratogenic agent
temazepam	[no description available]	medium	3	0	benzodiazepine
terazosin	[no description available]	medium	2	0	furans; piperazines; primary amino compound; quinazolines	alpha-adrenergic antagonist; antihypertensive agent; antineoplastic agent
terfenadine	[no description available]	medium	3	0	diarylmethane
thioridazine	[no description available]	medium	4	0	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	2	0	aziridines
ticlopidine	[no description available]	medium	4	0	monochlorobenzenes; thienopyridine	anticoagulant; fibrin modulating drug; hematologic agent; P2Y12 receptor antagonist; platelet aggregation inhibitor
tioconazole	[no description available]	medium	1	0	dichlorobenzene; ether; imidazoles; thiophenes
tiopronin	[no description available]	medium	3	0	N-acyl-amino acid
tizanidine	[no description available]	medium	3	0	benzothiadiazole; imidazoles	alpha-adrenergic agonist; muscle relaxant
ultram	[no description available]	medium	3	0	aromatic ether; tertiary alcohol; tertiary amino compound
trazodone	[no description available]	medium	3	0	monochlorobenzenes; N-alkylpiperazine; N-arylpiperazine; triazolopyridine	adrenergic antagonist; antidepressant; anxiolytic drug; H1-receptor antagonist; sedative; serotonin uptake inhibitor
triazolam	[no description available]	medium	3	0	triazolobenzodiazepine	sedative
trientine	[no description available]	medium	1	0	polyazaalkane; tetramine	copper chelator
trifluoperazine	[no description available]	medium	3	0	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	4	0	oxazolidinone	anticonvulsant; geroprotector
trimetrexate	[no description available]	medium	2	0
trimipramine	[no description available]	medium	2	0	dibenzoazepine; tertiary amino compound	antidepressant; environmental contaminant; xenobiotic
venlafaxine	[no description available]	medium	4	0	cyclohexanols; monomethoxybenzene; tertiary alcohol; tertiary amino compound	adrenergic uptake inhibitor; analgesic; antidepressant; dopamine uptake inhibitor; environmental contaminant; serotonin uptake inhibitor; xenobiotic
ici 204,219	[no description available]	medium	3	0	carbamate ester; indoles; N-sulfonylcarboxamide	anti-asthmatic agent; leukotriene antagonist
zolpidem	[no description available]	medium	3	0	imidazopyridine	central nervous system depressant; GABA agonist; sedative
zomepirac	[no description available]	medium	1	0	aromatic ketone; monocarboxylic acid; monochlorobenzenes; pyrroles	cardiovascular drug; non-steroidal anti-inflammatory drug
floxuridine	[no description available]	medium	2	0	nucleoside analogue; organofluorine compound; pyrimidine 2'-deoxyribonucleoside	antimetabolite; antineoplastic agent; antiviral drug; radiosensitizing agent
spironolactone	[no description available]	medium	3	0	3-oxo-Delta(4) steroid; oxaspiro compound; steroid lactone; thioester	aldosterone antagonist; antihypertensive agent; diuretic; environmental contaminant; xenobiotic
penicillamine	[no description available]	medium	4	0	non-proteinogenic alpha-amino acid; penicillamine	antirheumatic drug; chelator; copper chelator; drug allergen
prednisone	[no description available]	medium	3	0	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
pilocarpine	[no description available]	medium	3	0	pilocarpine	antiglaucoma drug
vincristine	[no description available]	medium	3	0	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
testosterone propionate	[no description available]	medium	2	0	steroid ester
bretylium tosylate	[no description available]	medium	1	0	organosulfonate salt; quaternary ammonium salt	adrenergic antagonist; anti-arrhythmia drug; antihypertensive agent
cytarabine	[no description available]	medium	4	0	beta-D-arabinoside; monosaccharide derivative; pyrimidine nucleoside	antimetabolite; antineoplastic agent; antiviral agent; immunosuppressive agent
trifluridine	[no description available]	medium	1	0	nucleoside analogue; organofluorine compound; pyrimidine 2'-deoxyribonucleoside	antimetabolite; antineoplastic agent; antiviral drug; EC 2.1.1.45 (thymidylate synthase) inhibitor
medroxyprogesterone acetate	[no description available]	medium	2	0	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	0	17beta-hydroxy steroid; aromatic ether; terminal acetylenic compound	prodrug; xenoestrogen
methylprednisolone	[no description available]	medium	4	0	6-methylprednisolone; primary alpha-hydroxy ketone; tertiary alpha-hydroxy ketone	adrenergic agent; anti-inflammatory drug; antiemetic; environmental contaminant; neuroprotective agent; xenobiotic
estradiol dipropionate	[no description available]	medium	1	0	steroid ester
nafcillin	[no description available]	medium	2	0	penicillin allergen; penicillin	antibacterial drug
methohexital	[no description available]	medium	2	0	acetylenic compound; barbiturates	drug allergen; intravenous anaesthetic
estradiol 17 beta-cypionate	[no description available]	medium	1	0	steroid ester
testosterone enanthate	[no description available]	medium	2	0	heptanoate ester; sterol ester	androgen
betamethasone	[no description available]	medium	3	0	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
chenodeoxycholic acid	[no description available]	medium	3	0	bile acid; C24-steroid; dihydroxy-5beta-cholanic acid	human metabolite; mouse metabolite
podophyllotoxin	[no description available]	medium	2	0	furonaphthodioxole; lignan; organic heterotetracyclic compound	antimitotic; antineoplastic agent; keratolytic drug; microtubule-destabilising agent; plant metabolite; tubulin modulator
levocarnitine	[no description available]	medium	2	0	carnitine	antilipemic drug; nootropic agent; nutraceutical; Saccharomyces cerevisiae metabolite; water-soluble vitamin (role)
megestrol acetate	[no description available]	medium	3	0	20-oxo steroid; 3-oxo-Delta(4) steroid; acetate ester; steroid ester	antineoplastic agent; appetite enhancer; contraceptive drug; progestin; synthetic oral contraceptive
acetylcysteine	[no description available]	medium	3	0	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
erythromycin	[no description available]	medium	4	0	cyclic ketone; erythromycin
levonorgestrel	[no description available]	medium	2	0	17beta-hydroxy steroid; 3-oxo-Delta(4) steroid; terminal acetylenic compound	contraceptive drug; female contraceptive drug; progestin; synthetic oral contraceptive
estradiol valerate	[no description available]	medium	2	0	steroid ester
ethambutol	[no description available]	medium	2	0	ethanolamines; ethylenediamine derivative	antitubercular agent; environmental contaminant; xenobiotic
dronabinol	[no description available]	medium	3	0	benzochromene; diterpenoid; phytocannabinoid; polyketide	cannabinoid receptor agonist; epitope; hallucinogen; metabolite; non-narcotic analgesic
pimozide	[no description available]	medium	3	0	benzimidazoles; heteroarylpiperidine; organofluorine compound	antidyskinesia agent; dopaminergic antagonist; first generation antipsychotic; H1-receptor antagonist; serotonergic antagonist
betamethasone valerate	[no description available]	medium	1	0	11beta-hydroxy steroid; 20-oxo steroid; 21-hydroxy steroid; 3-oxo-Delta(1),Delta(4)-steroid; fluorinated steroid; primary alpha-hydroxy ketone; steroid ester	anti-inflammatory drug
methylprednisolone hemisuccinate	[no description available]	medium	1	0	corticosteroid hormone; hemisuccinate
stavudine	[no description available]	medium	3	0	dihydrofuran; nucleoside analogue; organic molecular entity	antimetabolite; antiviral agent; EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor
cyclacillin	[no description available]	medium	1	0	penicillin	antibacterial drug
tranylcypromine	[no description available]	medium	1	0	2-phenylcyclopropan-1-amine
cladribine	[no description available]	medium	3	0	organochlorine compound; purine 2'-deoxyribonucleoside	antineoplastic agent; immunosuppressive agent
beclomethasone	[no description available]	medium	2	0	11beta-hydroxy steroid; 17alpha-hydroxy steroid; 20-oxo steroid; 21-hydroxy steroid; 3-oxo-Delta(1),Delta(4)-steroid; chlorinated steroid; corticosteroid; glucocorticoid; primary alpha-hydroxy ketone; tertiary alpha-hydroxy ketone	anti-asthmatic drug; anti-inflammatory drug
estradiol enanthate	[no description available]	medium	1	0	steroid ester
betamethasone-17,21-dipropionate	[no description available]	medium	1	0	11beta-hydroxy steroid; 20-oxo steroid; 3-oxo-Delta(1),Delta(4)-steroid; fluorinated steroid; propanoate ester; steroid ester	antipsoriatic
olsalazine	[no description available]	medium	2	0	azobenzenes; dicarboxylic acid	non-steroidal anti-inflammatory drug; prodrug
zalcitabine	[no description available]	medium	2	0	pyrimidine 2',3'-dideoxyribonucleoside	antimetabolite; antiviral drug; HIV-1 reverse transcriptase inhibitor
selegiline	[no description available]	medium	3	0	selegiline; terminal acetylenic compound	geroprotector
levamisole	[no description available]	medium	3	0	6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole	antinematodal drug; antirheumatic drug; EC 3.1.3.1 (alkaline phosphatase) inhibitor; immunological adjuvant; immunomodulator
cephalexin	[no description available]	medium	2	0	beta-lactam antibiotic allergen; cephalosporin; semisynthetic derivative	antibacterial drug
isosorbide-5-mononitrate	[no description available]	medium	2	0	glucitol derivative; nitrate ester	nitric oxide donor; vasodilator agent
danazol	[no description available]	medium	4	0	17beta-hydroxy steroid; terminal acetylenic compound	anti-estrogen; estrogen antagonist; geroprotector
daunorubicin	[no description available]	medium	3	0	aminoglycoside antibiotic; anthracycline; p-quinones; tetracenequinones	antineoplastic agent; bacterial metabolite
cephapirin	[no description available]	medium	1	0	cephalosporin	antibacterial drug
bromocriptine	[no description available]	medium	4	0	indole alkaloid	antidyskinesia agent; antiparkinson drug; dopamine agonist; hormone antagonist
ursodeoxycholic acid	[no description available]	medium	3	0	bile acid; C24-steroid; dihydroxy-5beta-cholanic acid	human metabolite; mouse metabolite
metipranolol	[no description available]	medium	1	0	acetate ester; aromatic ether; propanolamine; secondary amino compound	anti-arrhythmia drug; antiglaucoma drug; antihypertensive agent; beta-adrenergic antagonist
halazepam	[no description available]	medium	2	0	organic molecular entity
du-21220	[no description available]	medium	1	0	benzyl alcohols; polyphenol; secondary alcohol; secondary amino compound
cefazolin	[no description available]	medium	3	0	beta-lactam antibiotic allergen; cephalosporin; tetrazoles; thiadiazoles	antibacterial drug
amoxicillin	[no description available]	medium	6	0	penicillin allergen; penicillin	antibacterial drug
timolol	[no description available]	medium	4	0	timolol	anti-arrhythmia drug; antiglaucoma drug; antihypertensive agent; beta-adrenergic antagonist
moricizine	[no description available]	medium	2	0	carbamate ester; morpholines; phenothiazines	anti-arrhythmia drug
bitolterol	[no description available]	medium	1	0	carboxylic ester; diester; ethanolamines; secondary alcohol; secondary amino compound	anti-asthmatic drug; beta-adrenergic agonist; bronchodilator agent; prodrug
zidovudine	[no description available]	medium	3	0	azide; pyrimidine 2',3'-dideoxyribonucleoside	antimetabolite; antiviral drug; HIV-1 reverse transcriptase inhibitor
tobramycin	[no description available]	medium	2	0	amino cyclitol glycoside	antibacterial agent; antimicrobial agent; toxin
paclitaxel	[no description available]	medium	3	0	taxane diterpenoid; tetracyclic diterpenoid	antineoplastic agent; human metabolite; metabolite; microtubule-stabilising agent
etoposide	[no description available]	medium	4	0	beta-D-glucoside; furonaphthodioxole; organic heterotetracyclic compound	antineoplastic agent; DNA synthesis inhibitor
dobutamine	[no description available]	medium	3	0	catecholamine; secondary amine	beta-adrenergic agonist; cardiotonic drug; sympathomimetic agent
penbutolol	[no description available]	medium	2	0	ethanolamines
ribavirin	[no description available]	medium	3	0	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
guanadrel	[no description available]	medium	1	0	guanidines; spiroketal	adrenergic antagonist; antihypertensive agent
methyldopa	[no description available]	medium	4	0	L-tyrosine derivative; non-proteinogenic L-alpha-amino acid	alpha-adrenergic agonist; antihypertensive agent; hapten; peripheral nervous system drug; sympatholytic agent
tocainide	[no description available]	medium	2	0	monocarboxylic acid amide	anti-arrhythmia drug; local anaesthetic; sodium channel blocker
sq-11725	[no description available]	medium	3	0
diltiazem	[no description available]	medium	4	0	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
levobunolol	[no description available]	medium	1	0	aromatic ether; cyclic ketone; propanolamine	antiglaucoma drug; beta-adrenergic antagonist
vecuronium bromide	[no description available]	medium	1	0	organic bromide salt; quaternary ammonium salt	muscle relaxant; neuromuscular agent; nicotinic antagonist
permethrin	[no description available]	medium	2	0	cyclopropanecarboxylate ester; cyclopropanes	agrochemical; ectoparasiticide; pyrethroid ester acaricide; pyrethroid ester insecticide; scabicide
sufentanil	[no description available]	medium	2	0	anilide; ether; piperidines; thiophenes	anaesthesia adjuvant; intravenous anaesthetic; mu-opioid receptor agonist; opioid analgesic
torsemide	[no description available]	medium	2	0	aminopyridine; N-sulfonylurea; secondary amino compound	antihypertensive agent; loop diuretic
cefmetazole	[no description available]	medium	1	0	cephalosporin	antibacterial drug
desflurane	[no description available]	medium	2	0	organofluorine compound	inhalation anaesthetic
idarubicin	[no description available]	medium	2	0	anthracycline antibiotic; deoxy hexoside; monosaccharide derivative
cefonicid	[no description available]	medium	1	0	cephalosporin	antibacterial drug
piperacillin	[no description available]	medium	3	0	penicillin allergen; penicillin	antibacterial drug
paroxetine	[no description available]	medium	4	0	aromatic ether; benzodioxoles; organofluorine compound; piperidines	antidepressant; anxiolytic drug; hepatotoxic agent; P450 inhibitor; serotonin uptake inhibitor
captopril	[no description available]	medium	5	0	alkanethiol; L-proline derivative; N-acylpyrrolidine; pyrrolidinemonocarboxylic acid	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor
cefoperazone	[no description available]	medium	3	0	cephalosporin	antibacterial drug
lodoxamide	[no description available]	medium	1	0	organonitrogen compound; organooxygen compound
atracurium	[no description available]	medium	2	0	diester; quaternary ammonium ion	muscle relaxant; nicotinic antagonist
butoconazole	[no description available]	medium	1	0	aryl sulfide; conazole antifungal drug; dichlorobenzene; imidazole antifungal drug; imidazoles; monochlorobenzenes
naftifine	[no description available]	medium	1	0	allylamine antifungal drug; naphthalenes; tertiary amine	EC 1.14.13.132 (squalene monooxygenase) inhibitor; sterol biosynthesis inhibitor
pergolide	[no description available]	medium	2	0	diamine; methyl sulfide; organic heterotetracyclic compound	antiparkinson drug; dopamine agonist
cefadroxil anhydrous	[no description available]	medium	3	0	cephalosporin	antibacterial drug
encainide	[no description available]	medium	2	0	benzamides; piperidines	anti-arrhythmia drug; sodium channel blocker
nedocromil	[no description available]	medium	1	0	dicarboxylic acid; organic heterotricyclic compound	anti-allergic agent; anti-asthmatic drug; non-steroidal anti-inflammatory drug
cefaclor anhydrous	[no description available]	medium	3	0	cephalosporin	antibacterial drug; drug allergen
alfentanil	[no description available]	medium	3	0	monocarboxylic acid amide; piperidines	central nervous system depressant; intravenous anaesthetic; mu-opioid receptor agonist; opioid analgesic; peripheral nervous system drug
cefotetan	[no description available]	medium	3	0
lovastatin	[no description available]	medium	3	0	delta-lactone; fatty acid ester; hexahydronaphthalenes; polyketide; statin (naturally occurring)	anticholesteremic drug; antineoplastic agent; Aspergillus metabolite; prodrug
levocabastine	[no description available]	medium	1	0	piperidines
simvastatin	[no description available]	medium	3	0	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
pravastatin	[no description available]	medium	3	0	3-hydroxy carboxylic acid; carbobicyclic compound; carboxylic ester; hydroxy monocarboxylic acid; secondary alcohol; statin (semi-synthetic)	anticholesteremic drug; environmental contaminant; metabolite; xenobiotic
cabergoline	[no description available]	medium	2	0	N-acylurea	antineoplastic agent; antiparkinson drug; dopamine agonist
quinapril	[no description available]	medium	3	0	dicarboxylic acid monoester; ethyl ester; isoquinolines; tertiary carboxamide	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; prodrug
fosphenytoin	[no description available]	medium	2	0	imidazolidine-2,4-dione
finasteride	[no description available]	medium	2	0	3-oxo steroid; aza-steroid; delta-lactam	androgen antagonist; antihyperplasia drug; EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor
esmolol	[no description available]	medium	2	0	aromatic ether; ethanolamines; methyl ester; secondary alcohol; secondary amino compound
adapalene	[no description available]	medium	1	0	adamantanes; monocarboxylic acid; naphthoic acid	dermatologic drug; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor; non-steroidal anti-inflammatory drug
sparfloxacin	[no description available]	medium	2	0	fluoroquinolone antibiotic; N-arylpiperazine; quinolinemonocarboxylic acid; quinolone antibiotic; quinolone
zileuton	[no description available]	medium	3	0	1-benzothiophenes; ureas	anti-asthmatic drug; EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor; ferroptosis inhibitor; leukotriene antagonist; non-steroidal anti-inflammatory drug
cidofovir anhydrous	[no description available]	medium	3	0	phosphonic acids; pyrimidone	anti-HIV agent; antineoplastic agent; antiviral drug; photosensitizing agent
topotecan	[no description available]	medium	2	0	pyranoindolizinoquinoline	antineoplastic agent; EC 5.99.1.2 (DNA topoisomerase) inhibitor
gemcitabine	[no description available]	medium	2	0	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	2	0	benzenes; organic amino compound
remifentanil	[no description available]	medium	2	0	alpha-amino acid ester; anilide; monocarboxylic acid amide; piperidinecarboxylate ester	intravenous anaesthetic; mu-opioid receptor agonist; opioid analgesic; sedative
atorvastatin	[no description available]	medium	3	0	aromatic amide; dihydroxy monocarboxylic acid; monofluorobenzenes; pyrroles; statin (synthetic)	environmental contaminant; xenobiotic
lamivudine	[no description available]	medium	3	0	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
irinotecan	[no description available]	medium	3	0	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
valsartan	[no description available]	medium	3	0	biphenylyltetrazole; monocarboxylic acid amide; monocarboxylic acid	angiotensin receptor antagonist; antihypertensive agent; environmental contaminant; xenobiotic
adenosine	[no description available]	medium	3	0	adenosines; purines D-ribonucleoside	analgesic; anti-arrhythmia drug; fundamental metabolite; human metabolite; vasodilator agent
cefprozil	[no description available]	medium	3	0	cephalosporin; semisynthetic derivative	antibacterial drug
methylprednisolone aceponate	[no description available]	medium	1	0	corticosteroid hormone
dexamethasone 17-valerate	[no description available]	medium	1	0	21-hydroxy steroid
dexamethasone dipropionate	[no description available]	medium	1	0	corticosteroid hormone
iopamidol	[no description available]	medium	1	0	benzenedicarboxamide; organoiodine compound; pentol	environmental contaminant; radioopaque medium; xenobiotic
dexfenfluramine	[no description available]	medium	3	0	fenfluramine	appetite depressant; serotonergic agonist; serotonin uptake inhibitor
sertraline	[no description available]	medium	3	0	dichlorobenzene; secondary amino compound; tetralins	antidepressant; serotonin uptake inhibitor
erythromycin propionate	[no description available]	medium	1	0	erythromycin derivative
dexrazoxane	[no description available]	medium	3	0	razoxane	antineoplastic agent; cardiovascular drug; chelator; immunosuppressive agent
antebate	[no description available]	medium	1	0	corticosteroid hormone
atovaquone	[no description available]	medium	3	0	hydroxy-1,2-naphthoquinone
flunisolide	[no description available]	medium	1	0	11beta-hydroxy steroid; 20-oxo steroid; 21-hydroxy steroid; 3-oxo-Delta(1),Delta(4)-steroid; cyclic ketal; fluorinated steroid; primary alpha-hydroxy ketone	anti-asthmatic drug; anti-inflammatory drug; immunosuppressive agent
clarithromycin	[no description available]	medium	4	0	macrolide antibiotic	antibacterial drug; environmental contaminant; protein synthesis inhibitor; xenobiotic
nicotine	[no description available]	medium	2	0	3-(1-methylpyrrolidin-2-yl)pyridine	anxiolytic drug; biomarker; immunomodulator; mitogen; neurotoxin; nicotinic acetylcholine receptor agonist; peripheral nervous system drug; phytogenic insecticide; plant metabolite; psychotropic drug; teratogenic agent; xenobiotic
moexipril	[no description available]	medium	2	0	peptide
methotrexate	[no description available]	medium	3	0	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
docetaxel	[no description available]	medium	2	0	hydrate; secondary alpha-hydroxy ketone	antineoplastic agent
levofloxacin	[no description available]	medium	3	0	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]	medium	4	0	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
ropivacaine	[no description available]	medium	1	0	piperidinecarboxamide; ropivacaine	local anaesthetic
estradiol 3-benzoate	[no description available]	medium	1	0	17beta-hydroxy steroid; benzoate ester	estrogen receptor agonist; xenoestrogen
estramustine	[no description available]	medium	4	0	17beta-hydroxy steroid; carbamate ester; organochlorine compound	alkylating agent; antineoplastic agent; radiation protective agent
ritonavir	[no description available]	medium	3	0	1,3-thiazoles; carbamate ester; carboxamide; L-valine derivative; ureas	antiviral drug; environmental contaminant; HIV protease inhibitor; xenobiotic
pentostatin	[no description available]	medium	2	0	coformycins	antimetabolite; antineoplastic agent; Aspergillus metabolite; bacterial metabolite; EC 3.5.4.4 (adenosine deaminase) inhibitor
quinidine	[no description available]	medium	4	0	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
meropenem	[no description available]	medium	3	0	alpha,beta-unsaturated monocarboxylic acid; carbapenemcarboxylic acid; organic sulfide; pyrrolidinecarboxamide	antibacterial agent; antibacterial drug; drug allergen
griseofulvin	[no description available]	medium	3	0	1-benzofurans; antibiotic antifungal drug; benzofuran antifungal drug; organochlorine compound; oxaspiro compound	antibacterial agent; Penicillium metabolite
cefoxitin	[no description available]	medium	2	0	beta-lactam antibiotic allergen; cephalosporin; cephamycin; semisynthetic derivative	antibacterial drug
saquinavir	[no description available]	medium	3	0	L-asparagine derivative; quinolines	antiviral drug; HIV protease inhibitor
netilmicin	[no description available]	medium	2	0
metyrosine	[no description available]	medium	2	0	L-tyrosine derivative; non-proteinogenic L-alpha-amino acid	antihypertensive agent; EC 1.14.16.2 (tyrosine 3-monooxygenase) inhibitor
rocuronium bromide	[no description available]	medium	1	0	organic bromide salt; quaternary ammonium salt	muscle relaxant; neuromuscular agent
terconazole	[no description available]	medium	1	0	1-(4-{[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-4-isopropylpiperazine
bacampicillin	[no description available]	medium	1	0	penicillanic acid ester	prodrug
erythromycin ethylsuccinate	[no description available]	medium	2	0	cyclic ketone; erythromycin derivative; ethyl ester; succinate ester
amcinonide	[no description available]	medium	1	0	11beta-hydroxy steroid; 20-oxo steroid; 3-oxo-Delta(1),Delta(4)-steroid; acetate ester; corticosteroid; fluorinated steroid; spiroketal	anti-inflammatory drug
betamethasone acetate	[no description available]	medium	1	0	11beta-hydroxy steroid; 17alpha-hydroxy steroid; 20-oxo steroid; 3-oxo-Delta(1),Delta(4)-steroid; acetate ester; fluorinated steroid; steroid ester; tertiary alpha-hydroxy ketone
acarbose	[no description available]	medium	2	0	amino cyclitol; glycoside
tretinoin	[no description available]	medium	3	0	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
mycophenolic acid	[no description available]	medium	3	0	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
mupirocin	[no description available]	medium	1	0	alpha,beta-unsaturated carboxylic ester; epoxide; monocarboxylic acid; oxanes; secondary alcohol; triol	antibacterial drug; bacterial metabolite; protein synthesis inhibitor
fosfomycin	[no description available]	medium	3	0	epoxide; phosphonic acids	antimicrobial agent; EC 2.5.1.7 (UDP-N-acetylglucosamine 1-carboxyvinyltransferase) inhibitor
zithromax	[no description available]	medium	3	0	macrolide antibiotic	antibacterial drug; environmental contaminant; xenobiotic
teniposide	[no description available]	medium	3	0	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
cefamandole	[no description available]	medium	1	0	cephalosporin; semisynthetic derivative	antibacterial drug
dactinomycin	[no description available]	medium	3	0	actinomycin	mutagen
melphalan	[no description available]	medium	4	0	L-phenylalanine derivative; nitrogen mustard; non-proteinogenic L-alpha-amino acid; organochlorine compound	alkylating agent; antineoplastic agent; carcinogenic agent; drug allergen; immunosuppressive agent
sch 22219	[no description available]	medium	1	0	11beta-hydroxy steroid; 20-oxo steroid; 3-oxo-Delta(1),Delta(4)-steroid; chlorinated steroid; glucocorticoid; propanoate ester; steroid ester	anti-inflammatory drug
mezlocillin	[no description available]	medium	1	0	penicillin allergen; penicillin	antibacterial drug
cholinophyllin	[no description available]	medium	1	0
fludarabine	[no description available]	medium	1	0	purine nucleoside
propylthiouracil	[no description available]	medium	3	0	pyrimidinethione	antidote to paracetamol poisoning; antimetabolite; antioxidant; antithyroid drug; carcinogenic agent; EC 1.14.13.39 (nitric oxide synthase) inhibitor; hormone antagonist
ipratropium bromide anhydrous	[no description available]	medium	2	0
etomidate	[no description available]	medium	3	0	ethyl ester; imidazoles	intravenous anaesthetic; sedative
mercaptopurine	[no description available]	medium	3	0	aryl thiol; purines; thiocarbonyl compound	anticoronaviral agent; antimetabolite; antineoplastic agent
thiothixene	[no description available]	medium	2	0	N-methylpiperazine	anticoronaviral agent
benztropine	[no description available]	medium	2	0	diarylmethane
sulindac	[no description available]	medium	4	0	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
enclomiphene	[no description available]	medium	1	0
terbinafine	[no description available]	medium	4	0	acetylenic compound; allylamine antifungal drug; enyne; naphthalenes; tertiary amine	EC 1.14.13.132 (squalene monooxygenase) inhibitor; P450 inhibitor; sterol biosynthesis inhibitor
thioguanine anhydrous	[no description available]	medium	3	0	2-aminopurines	anticoronaviral agent; antimetabolite; antineoplastic agent
succimer	[no description available]	medium	2	0	dicarboxylic acid; dithiol; sulfur-containing carboxylic acid	chelator
streptozocin	[no description available]	medium	3	0
tamoxifen	[no description available]	medium	3	0	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
ethionamide	[no description available]	medium	4	0	pyridines; thiocarboxamide	antilipemic drug; antitubercular agent; fatty acid synthesis inhibitor; leprostatic drug; prodrug
dezocine	[no description available]	medium	1	0	phenols; primary amino compound	opioid analgesic
dapiprazole	[no description available]	medium	1	0	N-alkylpiperazine; N-arylpiperazine; pyridines	alpha-adrenergic antagonist; antipsychotic agent; miotic; ophthalmology drug
flosequinan	[no description available]	medium	2	0	quinolines
calcitriol	[no description available]	medium	3	0	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
alprostadil	[no description available]	medium	3	0	prostaglandins E	anticoagulant; human metabolite; platelet aggregation inhibitor; vasodilator agent
amphotericin b	[no description available]	medium	4	0	antibiotic antifungal drug; macrolide antibiotic; polyene antibiotic	antiamoebic agent; antiprotozoal drug; bacterial metabolite
pulmicort	[no description available]	medium	3	0	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
olopatadine	[no description available]	medium	1	0
bw b1090u	[no description available]	medium	1	0	isoquinolines
7432 s	[no description available]	medium	2	0	cephalosporin; dicarboxylic acid	antibacterial drug
etretinate	[no description available]	medium	2	0	enoate ester; ethyl ester; retinoid	keratolytic drug
isotretinoin	[no description available]	medium	3	0	retinoic acid	antineoplastic agent; keratolytic drug; teratogenic agent
misoprostol	[no description available]	medium	2	0
epoprostenol	[no description available]	medium	2	0	prostaglandins I	mouse metabolite
betamethasone benzoate	[no description available]	medium	1	0	21-hydroxy steroid
hydromorphone	[no description available]	medium	2	0	morphinane alkaloid; organic heteropentacyclic compound	mu-opioid receptor agonist; opioid analgesic
ly 163892	[no description available]	medium	3	0	carbacephem; zwitterion	antibacterial drug; antimicrobial agent
nalmefene	[no description available]	medium	1	0	morphinane alkaloid
topiramate	[no description available]	medium	3	0	cyclic ketal; ketohexose derivative; sulfamate ester	anticonvulsant; sodium channel blocker
calcipotriene	[no description available]	medium	1	0	cyclopropanes; hydroxy seco-steroid; seco-cholestane; secondary alcohol; triol	antipsoriatic; drug allergen
clobetasol	[no description available]	medium	1	0	11beta-hydroxy steroid; 17alpha-hydroxy steroid; 20-oxo steroid; 3-oxo-Delta(1),Delta(4)-steroid; chlorinated steroid; fluorinated steroid; glucocorticoid; tertiary alpha-hydroxy ketone	anti-inflammatory drug; SMO receptor agonist
fluticasone	[no description available]	medium	1	0	11beta-hydroxy steroid; 17alpha-hydroxy steroid; 3-oxo-Delta(4) steroid; corticosteroid; fluorinated steroid; thioester	anti-allergic agent; anti-asthmatic drug
halobetasol	[no description available]	medium	1	0	corticosteroid hormone
latanoprost	[no description available]	medium	1	0	isopropyl ester; prostaglandins Falpha; triol	antiglaucoma drug; antihypertensive agent; EC 4.2.1.1 (carbonic anhydrase) inhibitor; prodrug
nalbuphine	[no description available]	medium	2	0	organic heteropentacyclic compound	mu-opioid receptor antagonist; opioid analgesic
rimexolone	[no description available]	medium	1	0	20-oxo steroid
vinorelbine	[no description available]	medium	4	0	acetate ester; methyl ester; organic heteropentacyclic compound; organic heterotetracyclic compound; ring assembly; vinca alkaloid	antineoplastic agent; photosensitizing agent
fluvoxamine	[no description available]	medium	3	0	(trifluoromethyl)benzenes; 5-methoxyvalerophenone O-(2-aminoethyl)oxime	antidepressant; anxiolytic drug; serotonin uptake inhibitor
(6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid	[no description available]	medium	3	0	dihydroxy monocarboxylic acid; indoles; organofluorine compound
oxiconazole	[no description available]	medium	1	0	conazole antifungal drug; dichlorobenzene; imidazole antifungal drug; imidazoles; oxime O-ether	antiinfective agent
naltrexone	[no description available]	medium	3	0	cyclopropanes; morphinane-like compound; organic heteropentacyclic compound	antidote to opioid poisoning; central nervous system depressant; environmental contaminant; mu-opioid receptor antagonist; xenobiotic
butorphanol	[no description available]	medium	2	0	morphinane alkaloid	antitussive; kappa-opioid receptor agonist; mu-opioid receptor agonist; opioid analgesic
cefixime	[no description available]	medium	3	0	cephalosporin	antibacterial drug; drug allergen
lisinopril	[no description available]	medium	3	0	dipeptide	EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor
benazepril	[no description available]	medium	2	0	benzazepine; dicarboxylic acid monoester; ethyl ester; lactam	EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; prodrug
ramipril	[no description available]	medium	3	0	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
indinavir sulfate	[no description available]	medium	3	0	dicarboxylic acid diamide; N-(2-hydroxyethyl)piperazine; piperazinecarboxamide	HIV protease inhibitor
enalapril	[no description available]	medium	4	0	dicarboxylic acid monoester; dipeptide	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; geroprotector; prodrug
cefuroxime	[no description available]	medium	2	0	3-(carbamoyloxymethyl)cephalosporin; furans; oxime O-ether	drug allergen
ceftriaxone	[no description available]	medium	3	0	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	2	0	cephalosporin; oxime O-ether	antibacterial drug
ceftazidime	[no description available]	medium	2	0	cephalosporin; oxime O-ether	antibacterial drug; drug allergen; EC 2.4.1.129 (peptidoglycan glycosyltransferase) inhibitor
trandolapril	[no description available]	medium	3	0	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
guanabenz	[no description available]	medium	1	0	dichlorobenzene
famotidine	[no description available]	medium	3	0	1,3-thiazoles; guanidines; sulfonamide	anti-ulcer drug; H2-receptor antagonist; P450 inhibitor
cefotaxime	[no description available]	medium	3	0	1,3-thiazoles; cephalosporin; oxime O-ether	antibacterial drug; drug allergen
aztreonam	[no description available]	medium	3	0	beta-lactam antibiotic allergen; monobactam	antibacterial drug; drug allergen; EC 2.4.1.129 (peptidoglycan glycosyltransferase) inhibitor
cci 15641	[no description available]	medium	1	0	cephalosporin
cefpodoxime	[no description available]	medium	2	0	carboxylic acid; cephalosporin	antibacterial drug
dirithromycin	[no description available]	medium	1	0	macrolide antibiotic	prodrug
cefpodoxime proxetil	[no description available]	medium	1	0	carboxylic acid; carboxylic ester; cephalosporin	antibacterial drug; prodrug
ceftizoxime	[no description available]	medium	2	0	cephalosporin	antibacterial drug
nitrofurantoin	[no description available]	medium	3	0	imidazolidine-2,4-dione; nitrofuran antibiotic; organonitrogen heterocyclic antibiotic; organooxygen heterocyclic antibiotic	antibacterial drug; antiinfective agent; hepatotoxic agent
dantrolene	[no description available]	medium	2	0
fosinopril	[no description available]	medium	4	0
nystatin a1	[no description available]	medium	2	0	nystatins
mesna	[no description available]	medium	3	0	organosulfonic acid
cefamandole nafate	[no description available]	medium	1	0	organic sodium salt	antibacterial drug; prodrug
tetracycline	[no description available]	medium	6	0
minocycline	[no description available]	medium	4	0
piroxicam	[no description available]	medium	4	0	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
meclocycline	[no description available]	medium	1	0
warfarin	[no description available]	medium	3	0	benzenes; hydroxycoumarin; methyl ketone
acyclovir	[no description available]	medium	3	0	2-aminopurines; oxopurine	antimetabolite; antiviral drug
rifampin	[no description available]	medium	4	0	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	0	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
didanosine	[no description available]	medium	3	0	purine 2',3'-dideoxyribonucleoside	antimetabolite; antiviral drug; EC 2.4.2.1 (purine-nucleoside phosphorylase) inhibitor; geroprotector; HIV-1 reverse transcriptase inhibitor
ganciclovir	[no description available]	medium	3	0	2-aminopurines; oxopurine	antiinfective agent; antiviral drug
valacyclovir	[no description available]	medium	2	0	L-valyl ester	antiviral drug
olanzapine	[no description available]	medium	3	0	benzodiazepine; N-arylpiperazine; N-methylpiperazine	antiemetic; dopaminergic antagonist; histamine antagonist; muscarinic antagonist; second generation antipsychotic; serotonergic antagonist; serotonin uptake inhibitor
penciclovir	[no description available]	medium	2	0	2-aminopurines; propane-1,3-diols	antiviral drug
allopurinol	[no description available]	medium	5	0	nucleobase analogue; organic heterobicyclic compound	antimetabolite; EC 1.17.3.2 (xanthine oxidase) inhibitor; gout suppressant; radical scavenger
rifabutin	[no description available]	medium	3	0
(E)-2,3,5,4'-tetrahydroxystilbene-2-O-beta-D-glucoside	[no description available]	medium	1	0	beta-D-glucoside; resorcinols; stilbenoid	anti-inflammatory agent; antioxidant; apoptosis inhibitor; cardioprotective agent; cyclooxygenase 2 inhibitor; platelet aggregation inhibitor
resacetophenone	[no description available]	medium	1	0	dihydroxyacetophenone; resorcinols	plant metabolite
gallacetophenone	[no description available]	medium	1	0	aromatic ketone
3,4-dihydroxyacetophenone	[no description available]	medium	1	0	acetophenones; catechols; dihydroxyacetophenone	metabolite
1-(2,4-Dihydroxyphenyl)-2-(4-methoxyphenyl)ethanone	[no description available]	medium	2	0	stilbenoid
2,4,4'-trihydroxydeoxybenzoin	[no description available]	medium	1	0
psi-tectorigenin	[no description available]	medium	1	0
4',7,8-trihydroxyisoflavone	[no description available]	medium	1	0	isoflavones
phosphoric phenyl ester diamide	[no description available]	medium	2	0
glycine	[no description available]	medium	3	0	alpha-amino acid; amino acid zwitterion; proteinogenic amino acid; serine family amino acid	EC 2.1.2.1 (glycine hydroxymethyltransferase) inhibitor; fundamental metabolite; hepatoprotective agent; micronutrient; neurotransmitter; NMDA receptor agonist; nutraceutical
malonic acid	[no description available]	medium	1	0	alpha,omega-dicarboxylic acid	human metabolite
suberoyl bis-hydroxamic acid	[no description available]	medium	1	0	hydroxamic acid
vorinostat	[no description available]	medium	3	0	dicarboxylic acid diamide; hydroxamic acid	antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor
serine	[no description available]	medium	1	0	L-alpha-amino acid; proteinogenic amino acid; serine family amino acid; serine zwitterion; serine	algal metabolite; Escherichia coli metabolite; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite
serine hydroxamate	[no description available]	medium	1	0	hydroxamic acid; serine derivative	EC 6.1.1.11 (serine--tRNA ligase) inhibitor
4-nitrobenzohydroxamic acid	[no description available]	medium	2	0
beta-phosphonopropionic acid	[no description available]	medium	1	0
n-butylboronic acid	[no description available]	medium	1	0
benzeneboronic acid	[no description available]	medium	1	0	boronic acids
phenylthiourea	[no description available]	medium	1	0	thioureas	EC 1.14.18.1 (tyrosinase) inhibitor
acetic acid	[no description available]	medium	1	0	monocarboxylic acid	antimicrobial food preservative; Daphnia magna metabolite; food acidity regulator; protic solvent
acetamide	[no description available]	medium	7	0	acetamides; carboximidic acid; monocarboxylic acid amide; N-acylammonia
adenine	[no description available]	medium	2	0	6-aminopurines; purine nucleobase	Daphnia magna metabolite; Escherichia coli metabolite; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite
allantoin	[no description available]	medium	1	0	imidazolidine-2,4-dione; ureas	Escherichia coli metabolite; human metabolite; Saccharomyces cerevisiae metabolite; vulnerary
quinacrine	[no description available]	medium	2	0	acridines; aromatic ether; organochlorine compound; tertiary amino compound	antimalarial; EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor
betaine	[no description available]	medium	2	0	amino-acid betaine; glycine derivative	fundamental metabolite
carnitine	[no description available]	medium	1	0	amino-acid betaine	human metabolite; mouse metabolite
citric acid, anhydrous	[no description available]	medium	4	0	tricarboxylic acid	antimicrobial agent; chelator; food acidity regulator; fundamental metabolite
creatine	[no description available]	medium	1	0	glycine derivative; guanidines; zwitterion	geroprotector; human metabolite; mouse metabolite; neuroprotective agent; nutraceutical
lactic acid	[no description available]	medium	2	0	2-hydroxy monocarboxylic acid	algal metabolite; Daphnia magna metabolite
dimethyl sulfoxide	[no description available]	medium	1	0	sulfoxide; volatile organic compound	alkylating agent; antidote; Escherichia coli metabolite; geroprotector; MRI contrast agent; non-narcotic analgesic; polar aprotic solvent; radical scavenger
formaldehyde	[no description available]	medium	1	0	aldehyde; one-carbon compound	allergen; carcinogenic agent; disinfectant; EC 3.5.1.4 (amidase) inhibitor; environmental contaminant; Escherichia coli metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite
glycerol	[no description available]	medium	1	0	alditol; triol	algal metabolite; detergent; Escherichia coli metabolite; geroprotector; human metabolite; mouse metabolite; osmolyte; Saccharomyces cerevisiae metabolite; solvent
hydroquinone	[no description available]	medium	1	0	benzenediol; hydroquinones	antioxidant; carcinogenic agent; cofactor; Escherichia coli metabolite; human xenobiotic metabolite; mouse metabolite; skin lightening agent
inositol	[no description available]	medium	1	0	cyclitol; hexol
niacinamide	[no description available]	medium	1	0	pyridine alkaloid; pyridinecarboxamide; vitamin B3	anti-inflammatory agent; antioxidant; cofactor; EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor; EC 3.5.1.98 (histone deacetylase) inhibitor; Escherichia coli metabolite; geroprotector; human urinary metabolite; metabolite; mouse metabolite; neuroprotective agent; Saccharomyces cerevisiae metabolite; Sir2 inhibitor
niacin	[no description available]	medium	2	0	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
orotic acid	[no description available]	medium	1	0	pyrimidinemonocarboxylic acid	Escherichia coli metabolite; metabolite; mouse metabolite
4-aminobenzoic acid	[no description available]	medium	1	0	aminobenzoic acid; aromatic amino-acid zwitterion	allergen; Escherichia coli metabolite; plant metabolite
phenol	[no description available]	medium	2	0	phenols	antiseptic drug; disinfectant; human xenobiotic metabolite; mouse metabolite
phenylacetic acid	[no description available]	medium	1	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
pyrazinamide	[no description available]	medium	2	0	monocarboxylic acid amide; N-acylammonia; pyrazines	antitubercular agent; prodrug
pyridoxal phosphate	[no description available]	medium	1	0	methylpyridines; monohydroxypyridine; pyridinecarbaldehyde; vitamin B6 phosphate	coenzyme; cofactor; EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor; Escherichia coli metabolite; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite
pyridoxine	[no description available]	medium	2	0	hydroxymethylpyridine; methylpyridines; monohydroxypyridine; vitamin B6	cofactor; Escherichia coli metabolite; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite
thiamine	[no description available]	medium	2	0	primary alcohol; vitamin B1	Escherichia coli metabolite; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite
uracil	[no description available]	medium	1	0	pyrimidine nucleobase; pyrimidone	allergen; Daphnia magna metabolite; Escherichia coli metabolite; human metabolite; mouse metabolite; prodrug; Saccharomyces cerevisiae metabolite
urea	[no description available]	medium	23	0	isourea; monocarboxylic acid amide; one-carbon compound	Daphnia magna metabolite; Escherichia coli metabolite; fertilizer; flour treatment agent; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite
catechin	[no description available]	medium	1	0	hydroxyflavan
menthol	[no description available]	medium	1	0	p-menthane monoterpenoid; secondary alcohol	volatile oil component
acetohexamide	[no description available]	medium	1	0	acetophenones; N-sulfonylurea	hypoglycemic agent; insulin secretagogue
albendazole	[no description available]	medium	2	0	aryl sulfide; benzimidazoles; benzimidazolylcarbamate fungicide; carbamate ester	anthelminthic drug; microtubule-destabilising agent; tubulin modulator
alfuzosin	[no description available]	medium	2	0	monocarboxylic acid amide; quinazolines; tetrahydrofuranol	alpha-adrenergic antagonist; antihypertensive agent; antineoplastic agent
ambroxol	[no description available]	medium	1	0	aromatic amine
pimagedine	[no description available]	medium	1	0	guanidines; one-carbon compound	EC 1.14.13.39 (nitric oxide synthase) inhibitor; EC 1.4.3.4 (monoamine oxidase) inhibitor
amobarbital	[no description available]	medium	1	0	barbiturates
amsacrine	[no description available]	medium	1	0	acridines; aromatic ether; sulfonamide	antineoplastic agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor
anethole trithione	[no description available]	medium	1	0	methoxybenzenes
anthralin	[no description available]	medium	1	0	anthracenes	antipsoriatic
barbital	[no description available]	medium	1	0	barbiturates	drug allergen
bendazac	[no description available]	medium	2	0	indazoles; monocarboxylic acid	non-steroidal anti-inflammatory drug; radical scavenger
benzbromarone	[no description available]	medium	2	0	1-benzofurans; aromatic ketone	uricosuric drug
bay h 4502	[no description available]	medium	1	0	biphenyls; imidazoles
bromisovalum	[no description available]	medium	1	0	N-acylurea; organobromine compound
brotizolam	[no description available]	medium	1	0	organic molecular entity
bupivacaine	[no description available]	medium	1	0	aromatic amide; piperidinecarboxamide; tertiary amino compound
butalbital	[no description available]	medium	1	0	barbiturates	analgesic; sedative
caffeine	[no description available]	medium	2	0	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 cilexetil	[no description available]	medium	1	0	biphenyls
carisoprodol	[no description available]	medium	2	0	carbamate ester	muscle relaxant
carprofen	[no description available]	medium	1	0	carbazoles; organochlorine compound	EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-steroidal anti-inflammatory drug; photosensitizing agent
celecoxib	[no description available]	medium	3	0	organofluorine compound; pyrazoles; sulfonamide; toluenes	cyclooxygenase 2 inhibitor; geroprotector; non-narcotic analgesic; non-steroidal anti-inflammatory drug
chloral hydrate	[no description available]	medium	1	0	aldehyde hydrate; ethanediol; organochlorine compound	general anaesthetic; mouse metabolite; sedative; xenobiotic
chlorambucil	[no description available]	medium	2	0	aromatic amine; monocarboxylic acid; nitrogen mustard; organochlorine compound; tertiary amino compound	alkylating agent; antineoplastic agent; carcinogenic agent; drug allergen; immunosuppressive agent
chlordiazepoxide	[no description available]	medium	3	0	benzodiazepine
chloroquine	[no description available]	medium	3	0	aminoquinoline; organochlorine compound; secondary amino compound; tertiary amino compound	anticoronaviral agent; antimalarial; antirheumatic drug; autophagy inhibitor; dermatologic drug
chloroxylenol	[no description available]	medium	1	0	monochlorobenzenes; phenols	antiseptic drug; disinfectant; molluscicide
chlorpheniramine	[no description available]	medium	3	0	monochlorobenzenes; pyridines; tertiary amino compound	anti-allergic agent; antidepressant; antipruritic drug; H1-receptor antagonist; histamine antagonist; serotonin uptake inhibitor
chlorpromazine	[no description available]	medium	3	0	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	3	0	monochlorobenzenes; N-sulfonylurea	hypoglycemic agent; insulin secretagogue
chlorzoxazone	[no description available]	medium	2	0	1,3-benzoxazoles; heteroaryl hydroxy compound; organochlorine compound	muscle relaxant; sedative
cimetidine	[no description available]	medium	3	0	aliphatic sulfide; guanidines; imidazoles; nitrile	adjuvant; analgesic; anti-ulcer drug; H2-receptor antagonist; P450 inhibitor
ciprofibrate	[no description available]	medium	1	0	cyclopropanes; monocarboxylic acid; organochlorine compound	antilipemic drug
citalopram	[no description available]	medium	3	0	2-benzofurans; cyclic ether; nitrile; organofluorine compound; tertiary amino compound
clioquinol	[no description available]	medium	2	0	monohydroxyquinoline; organochlorine compound; organoiodine compound	antibacterial agent; antifungal agent; antimicrobial agent; antineoplastic agent; antiprotozoal drug; chelator; copper chelator
clobazam	[no description available]	medium	1	0	1,4-benzodiazepinone; organochlorine compound	anticonvulsant; anxiolytic drug; GABA modulator
clofibrate	[no description available]	medium	3	0	aromatic ether; ethyl ester; monochlorobenzenes	anticholesteremic drug; antilipemic drug; geroprotector; PPARalpha agonist
clomiphene	[no description available]	medium	2	0	tertiary amine	estrogen antagonist; estrogen receptor modulator
clotiazepam	[no description available]	medium	1	0	organic molecular entity
clotrimazole	[no description available]	medium	2	0	conazole antifungal drug; imidazole antifungal drug; imidazoles; monochlorobenzenes	antiinfective agent; environmental contaminant; xenobiotic
cyclandelate	[no description available]	medium	1	0	carboxylic ester; secondary alcohol	vasodilator agent
cyproheptadine	[no description available]	medium	2	0	piperidines; tertiary amine	anti-allergic agent; antipruritic drug; gastrointestinal drug; H1-receptor antagonist; serotonergic antagonist
danthron	[no description available]	medium	1	0	dihydroxyanthraquinone	apoptosis inducer; plant metabolite
dapsone	[no description available]	medium	3	0	substituted aniline; sulfone	anti-inflammatory drug; antiinfective agent; antimalarial; leprostatic drug
amphetamine	[no description available]	medium	2	0	primary amine
eflornithine	[no description available]	medium	1	0	alpha-amino acid; fluoroamino acid	trypanocidal drug
diazoxide	[no description available]	medium	3	0	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
ddt	[no description available]	medium	1	0	benzenoid aromatic compound; chlorophenylethane; monochlorobenzenes; organochlorine insecticide	bridged diphenyl acaricide; carcinogenic agent; endocrine disruptor; persistent organic pollutant
diphenhydramine	[no description available]	medium	2	0	ether; tertiary amino compound	anti-allergic agent; antidyskinesia agent; antiemetic; antiparkinson drug; antipruritic drug; antitussive; H1-receptor antagonist; local anaesthetic; muscarinic antagonist; oneirogen; sedative
dipyridamole	[no description available]	medium	2	0	piperidines; pyrimidopyrimidine; tertiary amino compound; tetrol	adenosine phosphodiesterase inhibitor; EC 3.5.4.4 (adenosine deaminase) inhibitor; platelet aggregation inhibitor; vasodilator agent
ethacrynic acid	[no description available]	medium	3	0	aromatic ether; aromatic ketone; dichlorobenzene; monocarboxylic acid	EC 2.5.1.18 (glutathione transferase) inhibitor; ion transport inhibitor; loop diuretic
ethoxzolamide	[no description available]	medium	1	0	aromatic ether; benzothiazoles; sulfonamide	antiglaucoma drug; diuretic; EC 4.2.1.1 (carbonic anhydrase) inhibitor
fenofibrate	[no description available]	medium	2	0	aromatic ether; chlorobenzophenone; isopropyl ester; monochlorobenzenes	antilipemic drug; environmental contaminant; geroprotector; xenobiotic
flufenamic acid	[no description available]	medium	1	0	aromatic amino acid; organofluorine compound	antipyretic; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug
flunitrazepam	[no description available]	medium	1	0	1,4-benzodiazepinone; C-nitro compound; monofluorobenzenes	anxiolytic drug; GABAA receptor agonist; sedative
fomepizole	[no description available]	medium	2	0	pyrazoles	antidote; EC 1.1.1.1 (alcohol dehydrogenase) inhibitor; protective agent
glafenine	[no description available]	medium	2	0	aminoquinoline; carboxylic ester; glycol; organochlorine compound; secondary amino compound	inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug
gliclazide	[no description available]	medium	1	0	N-sulfonylurea	hypoglycemic agent; insulin secretagogue; radical scavenger
glutethimide	[no description available]	medium	2	0	piperidines
gossypol	[no description available]	medium	1	0
guaiazulene	[no description available]	medium	1	0	sesquiterpene
fasudil	[no description available]	medium	1	0	isoquinolines; N-sulfonyldiazepane	antihypertensive agent; calcium channel blocker; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor; geroprotector; neuroprotective agent; nootropic agent; vasodilator agent
hexachlorophene	[no description available]	medium	1	0	bridged diphenyl fungicide; polyphenol; trichlorobenzene	acaricide; antibacterial agent; antifungal agrochemical; antiseptic drug
miltefosine	[no description available]	medium	1	0	phosphocholines; phospholipid	anti-inflammatory agent; anticoronaviral agent; antifungal agent; antineoplastic agent; antiprotozoal drug; apoptosis inducer; immunomodulator; protein kinase inhibitor
hexestrol	[no description available]	medium	1	0	stilbenoid
hexetidine	[no description available]	medium	1	0	organic heteromonocyclic compound; organonitrogen heterocyclic compound
hexobarbital	[no description available]	medium	1	0	barbiturates
hydralazine	[no description available]	medium	2	0	azaarene; hydrazines; ortho-fused heteroarene; phthalazines	antihypertensive agent; vasodilator agent
lidocaine	[no description available]	medium	3	0	benzenes; monocarboxylic acid amide; tertiary amino compound	anti-arrhythmia drug; drug allergen; environmental contaminant; local anaesthetic; xenobiotic
alverine	[no description available]	medium	1	0	tertiary amine	antispasmodic drug
idebenone	[no description available]	medium	1	0	1,4-benzoquinones; primary alcohol	antioxidant; ferroptosis inhibitor
imipramine	[no description available]	medium	3	0	dibenzoazepine	adrenergic uptake inhibitor; antidepressant; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor
iodipamide	[no description available]	medium	1	0	benzoic acids; organoiodine compound; secondary carboxamide	radioopaque medium
iproniazid	[no description available]	medium	2	0	carbohydrazide; pyridines
avapro	[no description available]	medium	2	0	azaspiro compound; biphenylyltetrazole	angiotensin receptor antagonist; antihypertensive agent; environmental contaminant; xenobiotic
2-propanol	[no description available]	medium	1	0	secondary alcohol; secondary fatty alcohol	protic solvent
isoproterenol	[no description available]	medium	2	0	catechols; secondary alcohol; secondary amino compound	beta-adrenergic agonist; bronchodilator agent; cardiotonic drug; sympathomimetic agent
isoxsuprine	[no description available]	medium	2	0	alkylbenzene
ketamine	[no description available]	medium	3	0	cyclohexanones; monochlorobenzenes; secondary amino compound	analgesic; environmental contaminant; intravenous anaesthetic; neurotoxin; NMDA receptor antagonist; xenobiotic
ketanserin	[no description available]	medium	2	0	aromatic ketone; organofluorine compound; piperidines; quinazolines	alpha-adrenergic antagonist; antihypertensive agent; cardiovascular drug; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; serotonergic antagonist
khellin	[no description available]	medium	1	0	furanochromone; organic heterotricyclic compound; oxacycle	anti-asthmatic agent; bronchodilator agent; cardiovascular drug; vasodilator agent
beta-lapachone	[no description available]	medium	1	0	benzochromenone; orthoquinones	anti-inflammatory agent; antineoplastic agent; plant metabolite
leflunomide	[no description available]	medium	2	0	(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
lofepramine	[no description available]	medium	2	0	aromatic ketone; dibenzoazepine; monochlorobenzenes; tertiary amino compound	antidepressant
lomustine	[no description available]	medium	5	0	N-nitrosoureas; organochlorine compound	alkylating agent; antineoplastic agent
loperamide	[no description available]	medium	2	0	monocarboxylic acid amide; monochlorobenzenes; piperidines; tertiary alcohol	anticoronaviral agent; antidiarrhoeal drug; mu-opioid receptor agonist
malathion	[no description available]	medium	1	0	diester; ethyl ester; organic thiophosphate
diisopropyl 1,3-dithiol-2-ylidenemalonate	[no description available]	medium	1	0	isopropyl ester
mazindol	[no description available]	medium	2	0	organic molecular entity
meclizine	[no description available]	medium	2	0	diarylmethane
meclofenoxate	[no description available]	medium	1	0	monocarboxylic acid
vitamin k 3	[no description available]	medium	1	0	1,4-naphthoquinones; vitamin K	angiogenesis inhibitor; antineoplastic agent; EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor; human urinary metabolite; nutraceutical
meperidine	[no description available]	medium	2	0	ethyl ester; piperidinecarboxylate ester; tertiary amino compound	antispasmodic drug; kappa-opioid receptor agonist; mu-opioid receptor agonist; opioid analgesic
mephenytoin	[no description available]	medium	3	0	imidazolidine-2,4-dione	anticonvulsant
mepivacaine	[no description available]	medium	2	0	piperidinecarboxamide	drug allergen; local anaesthetic
meprobamate	[no description available]	medium	2	0	organic molecular entity
methadone	[no description available]	medium	2	0	benzenes; diarylmethane; ketone; tertiary amino compound
methoxsalen	[no description available]	medium	2	0	aromatic ether; psoralens	antineoplastic agent; cross-linking reagent; dermatologic drug; photosensitizing agent; plant metabolite
methoxyflurane	[no description available]	medium	2	0	ether; organochlorine compound; organofluorine compound	hepatotoxic agent; inhalation anaesthetic; nephrotoxic agent; non-narcotic analgesic
methyl salicylate	[no description available]	medium	1	0	benzoate ester; methyl ester; salicylates	flavouring agent; insect attractant; metabolite
methylphenidate	[no description available]	medium	3	0	beta-amino acid ester; methyl ester; piperidines
methyprylon	[no description available]	medium	1	0	organic molecular entity
metyrapone	[no description available]	medium	2	0	aromatic ketone	antimetabolite; diagnostic agent; EC 1.14.15.4 (steroid 11beta-monooxygenase) inhibitor
mianserin	[no description available]	medium	2	0	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	1	0	dichlorobenzene; ether; imidazoles
mitotane	[no description available]	medium	2	0	diarylmethane
modafinil	[no description available]	medium	2	0	monocarboxylic acid amide; sulfoxide
moxisylyte	[no description available]	medium	2	0	monoterpenoid
deet	[no description available]	medium	1	0	benzamides; monocarboxylic acid amide	environmental contaminant; insect repellent; xenobiotic
nalidixic acid	[no description available]	medium	2	0	1,8-naphthyridine derivative; monocarboxylic acid; quinolone antibiotic	antibacterial drug; antimicrobial agent; DNA synthesis inhibitor
nialamide	[no description available]	medium	2	0	organonitrogen compound; organooxygen compound
niceritrol	[no description available]	medium	1	0	organic molecular entity
niflumic acid	[no description available]	medium	1	0	aromatic carboxylic acid; pyridines
nimesulide	[no description available]	medium	3	0	aromatic ether; C-nitro compound; sulfonamide	cyclooxygenase 2 inhibitor; non-steroidal anti-inflammatory drug
nitrazepam	[no description available]	medium	1	0	1,4-benzodiazepinone; C-nitro compound	anticonvulsant; antispasmodic drug; drug metabolite; GABA modulator; sedative
nitrendipine	[no description available]	medium	2	0	C-nitro compound; dicarboxylic acids and O-substituted derivatives; diester; dihydropyridine; ethyl ester; methyl ester	antihypertensive agent; calcium channel blocker; geroprotector; vasodilator agent
nitroglycerin	[no description available]	medium	3	0	nitroglycerol	explosive; muscle relaxant; nitric oxide donor; prodrug; tocolytic agent; vasodilator agent; xenobiotic
orphenadrine	[no description available]	medium	2	0	ether; tertiary amino compound	antidyskinesia agent; antiparkinson drug; H1-receptor antagonist; muscarinic antagonist; muscle relaxant; NMDA receptor antagonist; parasympatholytic
oxamniquine	[no description available]	medium	1	0	aromatic primary alcohol; C-nitro compound; quinolines; secondary amino compound
oxazepam	[no description available]	medium	3	0	1,4-benzodiazepinone; organochlorine compound	anxiolytic drug; environmental contaminant; xenobiotic
oxethazaine	[no description available]	medium	1	0	amino acid amide
oxprenolol	[no description available]	medium	2	0	aromatic ether
oxybenzone	[no description available]	medium	1	0	hydroxybenzophenone; monomethoxybenzene	dermatologic drug; environmental contaminant; protective agent; ultraviolet filter; xenobiotic
oxyphenbutazone	[no description available]	medium	2	0	phenols; pyrazolidines	antimicrobial agent; antineoplastic agent; antipyretic; drug metabolite; gout suppressant; non-narcotic analgesic; non-steroidal anti-inflammatory drug; xenobiotic metabolite
pantoprazole	[no description available]	medium	3	0	aromatic ether; benzimidazoles; organofluorine compound; pyridines; sulfoxide	anti-ulcer drug; EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor; environmental contaminant; xenobiotic
pentobarbital	[no description available]	medium	2	0	barbiturates	GABAA receptor agonist
perazine	[no description available]	medium	1	0	N-alkylpiperazine; N-methylpiperazine; phenothiazines	dopaminergic antagonist; phenothiazine antipsychotic drug
phenacetin	[no description available]	medium	3	0	acetamides; aromatic ether	cyclooxygenase 3 inhibitor; non-narcotic analgesic; peripheral nervous system drug
phenobarbital	[no description available]	medium	3	0	barbiturates	anticonvulsant; drug allergen; excitatory amino acid antagonist; sedative
phenolphthalein	[no description available]	medium	1	0	phenols
phenoxybenzamine	[no description available]	medium	2	0	aromatic amine
phenylbutazone	[no description available]	medium	2	0	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
moxonidine	[no description available]	medium	1	0	organohalogen compound; pyrimidines
pinacidil	[no description available]	medium	1	0	pyridines
pipemidic acid	[no description available]	medium	1	0	amino acid; monocarboxylic acid; N-arylpiperazine; pyridopyrimidine; quinolone antibiotic	antibacterial drug; DNA synthesis inhibitor
piperazine	[no description available]	medium	1	0	azacycloalkane; piperazines; saturated organic heteromonocyclic parent	anthelminthic drug
primaquine	[no description available]	medium	3	0	aminoquinoline; aromatic ether; N-substituted diamine	antimalarial
probucol	[no description available]	medium	1	0	dithioketal; polyphenol	anti-inflammatory drug; anticholesteremic drug; antilipemic drug; antioxidant; cardiovascular drug
prochlorperazine	[no description available]	medium	2	0	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	3	0	phenothiazines; tertiary amine	anti-allergic agent; anticoronaviral agent; antiemetic; antipruritic drug; H1-receptor antagonist; local anaesthetic; sedative
propranolol	[no description available]	medium	3	0	naphthalenes; propanolamine; secondary amine	anti-arrhythmia drug; antihypertensive agent; anxiolytic drug; beta-adrenergic antagonist; environmental contaminant; human blood serum metabolite; vasodilator agent; xenobiotic
pyridinolcarbamate	[no description available]	medium	1	0	pyridines
pyrimethamine	[no description available]	medium	3	0	aminopyrimidine; monochlorobenzenes	antimalarial; antiprotozoal drug; EC 1.5.1.3 (dihydrofolate reductase) inhibitor
opc 12759	[no description available]	medium	1	0	secondary carboxamide
rofecoxib	[no description available]	medium	1	0	butenolide; sulfone	analgesic; cyclooxygenase 2 inhibitor; non-steroidal anti-inflammatory drug
sibutramine	[no description available]	medium	2	0	organochlorine compound; tertiary amino compound	anti-obesity agent; serotonin uptake inhibitor
4-phenylbutyric acid, sodium salt	[no description available]	medium	1	0	organic sodium salt	EC 3.5.1.98 (histone deacetylase) inhibitor; geroprotector; neuroprotective agent; orphan drug; prodrug
sulfadimethoxine	[no description available]	medium	1	0	aromatic ether; pyrimidines; substituted aniline; sulfonamide antibiotic; sulfonamide	antiinfective agent; antimicrobial agent; drug allergen; environmental contaminant; xenobiotic
sulfamerazine	[no description available]	medium	1	0	pyrimidines; sulfonamide antibiotic; sulfonamide	antiinfective agent; drug allergen
sulfameter	[no description available]	medium	1	0	pyrimidines; sulfonamide antibiotic; sulfonamide	antiinfective agent; leprostatic drug; renal agent
sulfamethazine	[no description available]	medium	1	0	pyrimidines; sulfonamide antibiotic; sulfonamide	antibacterial drug; antiinfective agent; antimicrobial agent; carcinogenic agent; drug allergen; EC 2.5.1.15 (dihydropteroate synthase) inhibitor; environmental contaminant; ligand; xenobiotic
sulfamethizole	[no description available]	medium	2	0	sulfonamide antibiotic; sulfonamide; thiadiazoles	antiinfective agent; antimicrobial agent; drug allergen; EC 2.5.1.15 (dihydropteroate synthase) inhibitor
sulfamethoxazole	[no description available]	medium	2	0	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
sulfanilamide	[no description available]	medium	1	0	substituted aniline; sulfonamide antibiotic; sulfonamide	antibacterial agent; drug allergen; EC 4.2.1.1 (carbonic anhydrase) inhibitor
sulfaphenazole	[no description available]	medium	1	0	primary amino compound; pyrazoles; substituted aniline; sulfonamide antibiotic; sulfonamide	antibacterial drug; EC 1.14.13.181 (13-deoxydaunorubicin hydroxylase) inhibitor; EC 1.14.13.67 (quinine 3-monooxygenase) inhibitor; P450 inhibitor
sulfapyridine	[no description available]	medium	1	0	pyridines; substituted aniline; sulfonamide antibiotic; sulfonamide	antiinfective agent; dermatologic drug; drug allergen; environmental contaminant; xenobiotic
sulfinpyrazone	[no description available]	medium	1	0	pyrazolidines; sulfoxide	uricosuric drug
2-(octylamino)-1-[4-(propan-2-ylthio)phenyl]-1-propanol	[no description available]	medium	2	0	alkylbenzene
sulpiride	[no description available]	medium	1	0	benzamides; N-alkylpyrrolidine; sulfonamide	antidepressant; antiemetic; antipsychotic agent; dopaminergic antagonist
suramin	[no description available]	medium	1	0	naphthalenesulfonic acid; phenylureas; secondary carboxamide	angiogenesis inhibitor; antinematodal drug; antineoplastic agent; apoptosis inhibitor; EC 2.7.11.13 (protein kinase C) inhibitor; GABA antagonist; GABA-gated chloride channel antagonist; purinergic receptor P2 antagonist; ryanodine receptor agonist; trypanocidal drug
gatifloxacin	[no description available]	medium	1	0	N-arylpiperazine; organofluorine compound; quinolinemonocarboxylic acid; quinolone antibiotic; quinolone	antiinfective agent; antimicrobial agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor
tegafur	[no description available]	medium	1	0	organohalogen compound; pyrimidines
temozolomide	[no description available]	medium	2	0	imidazotetrazine; monocarboxylic acid amide; triazene derivative	alkylating agent; antineoplastic agent; prodrug
terbutaline	[no description available]	medium	3	0	phenylethanolamines; resorcinols	anti-asthmatic drug; beta-adrenergic agonist; bronchodilator agent; EC 3.1.1.7 (acetylcholinesterase) inhibitor; hypoglycemic agent; sympathomimetic agent; tocolytic agent
tetracaine	[no description available]	medium	1	0	benzoate ester; tertiary amino compound	local anaesthetic
thalidomide	[no description available]	medium	2	0	phthalimides; piperidones
thiabendazole	[no description available]	medium	2	0	1,3-thiazoles; benzimidazole fungicide; benzimidazoles	antifungal agrochemical; antinematodal drug
tiaprofenic acid	[no description available]	medium	1	0	aromatic ketone; monocarboxylic acid; thiophenes	drug allergen; non-steroidal anti-inflammatory drug
tolazamide	[no description available]	medium	2	0	N-sulfonylurea	hypoglycemic agent; potassium channel blocker
tolbutamide	[no description available]	medium	3	0	N-sulfonylurea	human metabolite; hypoglycemic agent; insulin secretagogue; potassium channel blocker
tolperisone	[no description available]	medium	1	0	aromatic ketone
tranexamic acid	[no description available]	medium	2	0	amino acid
triclosan	[no description available]	medium	1	0	aromatic ether; dichlorobenzene; monochlorobenzenes; phenols	antibacterial agent; antimalarial; drug allergen; EC 1.3.1.9 [enoyl-[acyl-carrier-protein] reductase (NADH)] inhibitor; EC 1.5.1.3 (dihydrofolate reductase) inhibitor; fungicide; persistent organic pollutant; xenobiotic
triflupromazine	[no description available]	medium	1	0	organofluorine compound; phenothiazines; tertiary amine	anticoronaviral agent; antiemetic; dopaminergic antagonist; first generation antipsychotic
trimethoprim	[no description available]	medium	4	0	aminopyrimidine; methoxybenzenes	antibacterial drug; diuretic; drug allergen; EC 1.5.1.3 (dihydrofolate reductase) inhibitor; environmental contaminant; xenobiotic
troglitazone	[no description available]	medium	2	0	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
vesnarinone	[no description available]	medium	1	0	organic molecular entity
vigabatrin	[no description available]	medium	2	0	gamma-amino acid	anticonvulsant; EC 2.6.1.19 (4-aminobutyrate--2-oxoglutarate transaminase) inhibitor
guanidine hydrochloride	[no description available]	medium	1	0	one-carbon compound; organic chloride salt	protein denaturant
hydrocortisone acetate	[no description available]	medium	1	0	cortisol ester; tertiary alpha-hydroxy ketone
cortisone acetate	[no description available]	medium	2	0	corticosteroid hormone
mitomycin	[no description available]	medium	2	0	mitomycin	alkylating agent; antineoplastic agent
prednisolone	[no description available]	medium	2	0	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
estriol	[no description available]	medium	1	0	16alpha-hydroxy steroid; 17beta-hydroxy steroid; 3-hydroxy steroid	estrogen; human metabolite; human xenobiotic metabolite; mouse metabolite
reserpine	[no description available]	medium	3	0	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
cephaloridine	[no description available]	medium	1	0	beta-lactam antibiotic allergen; cephalosporin; semisynthetic derivative	antibacterial drug
phentolamine	[no description available]	medium	2	0	imidazoles; phenols; substituted aniline; tertiary amino compound	alpha-adrenergic antagonist; vasodilator agent
sorbitol	[no description available]	medium	2	0	glucitol	cathartic; Escherichia coli metabolite; food humectant; human metabolite; laxative; metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite; sweetening agent
piperonyl butoxide	[no description available]	medium	1	0	benzodioxoles	pesticide synergist
bromouracil	[no description available]	medium	1	0	nucleobase analogue; pyrimidines	mutagen
3,3',5-triiodothyroacetic acid	[no description available]	medium	1	0
histamine dihydrochloride	[no description available]	medium	1	0
thyroxine	[no description available]	medium	2	0	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	2	0	1-phenylpropan-2-amine	adrenergic agent; adrenergic uptake inhibitor; dopamine uptake inhibitor; dopaminergic agent; neurotoxin; sympathomimetic agent
carbachol	[no description available]	medium	1	0	ammonium salt; carbamate ester	cardiotonic drug; miotic; muscarinic agonist; nicotinic acetylcholine receptor agonist; non-narcotic analgesic
norethindrone acetate	[no description available]	medium	1	0	3-oxo-Delta(4) steroid; acetate ester; terminal acetylenic compound	progestin; synthetic oral contraceptive
cyclobarbital	[no description available]	medium	1	0	barbiturates
allobarbital	[no description available]	medium	1	0	barbiturates
trichlorfon	[no description available]	medium	1	0	organic phosphonate; organochlorine compound; phosphonic ester	agrochemical; anthelminthic drug; EC 3.1.1.7 (acetylcholinesterase) inhibitor; EC 3.1.1.8 (cholinesterase) inhibitor; insecticide
estrone	[no description available]	medium	3	0	17-oxo steroid; 3-hydroxy steroid; phenolic steroid; phenols	antineoplastic agent; bone density conservation agent; estrogen; human metabolite; mouse metabolite
oxandrolone	[no description available]	medium	2	0	17beta-hydroxy steroid; 3-oxo steroid; anabolic androgenic steroid; oxa-steroid	anabolic agent; androgen
dehydroepiandrosterone	[no description available]	medium	1	0	17-oxo steroid; 3beta-hydroxy-Delta(5)-steroid; androstanoid	androgen; human metabolite; mouse metabolite
nad	[no description available]	medium	1	0	NAD	geroprotector
penicillin g	[no description available]	medium	3	0	penicillin allergen; penicillin	antibacterial drug; drug allergen; epitope
triiodothyronine	[no description available]	medium	2	0	2-halophenol; amino acid zwitterion; iodophenol; iodothyronine	human metabolite; mouse metabolite; thyroid hormone
chloramphenicol	[no description available]	medium	2	0	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	2	0	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
cetrimonium bromide	[no description available]	medium	2	0	organic bromide salt; quaternary ammonium salt	detergent; surfactant
physostigmine	[no description available]	medium	2	0	carbamate ester; indole alkaloid	antidote to curare poisoning; EC 3.1.1.8 (cholinesterase) inhibitor; miotic
sucrose	[no description available]	medium	1	0	glycosyl glycoside	algal metabolite; Escherichia coli metabolite; human metabolite; mouse metabolite; osmolyte; Saccharomyces cerevisiae metabolite; sweetening agent
ethinyl estradiol	[no description available]	medium	1	0	17-hydroxy steroid; 3-hydroxy steroid; terminal acetylenic compound	xenoestrogen
apomorphine	[no description available]	medium	2	0	aporphine alkaloid	alpha-adrenergic drug; antidyskinesia agent; antiparkinson drug; dopamine agonist; emetic; serotonergic drug
aminopyrine	[no description available]	medium	1	0	pyrazolone; tertiary amino compound	antipyretic; environmental contaminant; non-narcotic analgesic; non-steroidal anti-inflammatory drug; xenobiotic
methyltestosterone	[no description available]	medium	2	0	17beta-hydroxy steroid; 3-oxo-Delta(4) steroid; enone	anabolic agent; androgen; antineoplastic agent
tetrabenazine	[no description available]	medium	2	0	benzoquinolizine; cyclic ketone; tertiary amino compound
cephalothin	[no description available]	medium	1	0	azabicycloalkene; beta-lactam antibiotic allergen; carboxylic acid; cephalosporin; semisynthetic derivative; thiophenes	antibacterial drug; antimicrobial agent
uridine	[no description available]	medium	1	0	uridines	drug metabolite; fundamental metabolite; human metabolite
kanamycin a	[no description available]	medium	2	0	kanamycins	bacterial metabolite
phenylephrine	[no description available]	medium	1	0	phenols; phenylethanolamines; secondary amino compound	alpha-adrenergic agonist; cardiotonic drug; mydriatic agent; nasal decongestant; protective agent; sympathomimetic agent; vasoconstrictor agent
levodopa	[no description available]	medium	3	0	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
niridazole	[no description available]	medium	1	0	1,3-thiazoles; C-nitro compound
carbaryl	[no description available]	medium	1	0	carbamate ester; naphthalenes	acaricide; agrochemical; carbamate insecticide; EC 3.1.1.7 (acetylcholinesterase) inhibitor; EC 3.1.1.8 (cholinesterase) inhibitor; plant growth retardant
lactose	[no description available]	medium	1	0	lactose
methionine	[no description available]	medium	3	0	aspartate family amino acid; L-alpha-amino acid; methionine zwitterion; methionine; proteinogenic amino acid	antidote to paracetamol poisoning; human metabolite; micronutrient; mouse metabolite; nutraceutical
Mebutamate	[no description available]	medium	1	0	organic molecular entity
colchicine	[no description available]	medium	2	0	alkaloid; colchicine	anti-inflammatory agent; gout suppressant; mutagen
norethindrone	[no description available]	medium	1	0	17beta-hydroxy steroid; 3-oxo-Delta(4) steroid; terminal acetylenic compound; tertiary alcohol	progestin; synthetic oral contraceptive
norethynodrel	[no description available]	medium	1	0	oxo steroid
benziodarone	[no description available]	medium	2	0	aromatic ketone
ampicillin	[no description available]	medium	3	0	beta-lactam antibiotic; penicillin allergen; penicillin	antibacterial drug
mannitol	[no description available]	medium	3	0	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
methaqualone	[no description available]	medium	1	0	quinazolines	GABA agonist; sedative
trypan blue	[no description available]	medium	1	0
cordycepin	[no description available]	medium	1	0	3'-deoxyribonucleoside; adenosines	antimetabolite; nucleoside antibiotic
tryptophan	[no description available]	medium	1	0	erythrose 4-phosphate/phosphoenolpyruvate family amino acid; L-alpha-amino acid zwitterion; L-alpha-amino acid; proteinogenic amino acid; tryptophan zwitterion; tryptophan	antidepressant; Escherichia coli metabolite; human metabolite; micronutrient; mouse metabolite; nutraceutical; plant metabolite; Saccharomyces cerevisiae metabolite
arginine	[no description available]	medium	2	0	arginine; glutamine family amino acid; L-alpha-amino acid; proteinogenic amino acid	biomarker; Escherichia coli metabolite; micronutrient; mouse metabolite; nutraceutical
trichloroacetic acid	[no description available]	medium	1	0	monocarboxylic acid; organochlorine compound	carcinogenic agent; metabolite; mouse metabolite
triamcinolone acetonide	[no description available]	medium	1	0	11beta-hydroxy steroid; 20-oxo steroid; 21-hydroxy steroid; 3-oxo-Delta(4) steroid; cyclic ketal; fluorinated steroid; glucocorticoid; primary alpha-hydroxy ketone	anti-allergic agent; anti-inflammatory drug
allylpropymal	[no description available]	medium	1	0	barbiturates
butobarbital	[no description available]	medium	1	0	barbiturates
trichloroethylene	[no description available]	medium	1	0	chloroethenes	inhalation anaesthetic; mouse metabolite
dehydrocholic acid	[no description available]	medium	1	0	12-oxo steroid; 3-oxo-5beta-steroid; 7-oxo steroid; oxo-5beta-cholanic acid	gastrointestinal drug
isosorbide dinitrate	[no description available]	medium	2	0	glucitol derivative; nitrate ester	nitric oxide donor; vasodilator agent
synephrine	[no description available]	medium	1	0	ethanolamines; phenethylamine alkaloid; phenols	alpha-adrenergic agonist; plant metabolite
benzoyl peroxide	[no description available]	medium	1	0	carbonyl compound
furan	[no description available]	medium	1	0	furans; mancude organic heteromonocyclic parent; monocyclic heteroarene	carcinogenic agent; hepatotoxic agent; Maillard reaction product
ergotamine	[no description available]	medium	1	0	peptide ergot alkaloid	alpha-adrenergic agonist; mycotoxin; non-narcotic analgesic; oxytocic; serotonergic agonist; vasoconstrictor agent
neostigmine bromide	[no description available]	medium	1	0	bromide salt
phenformin	[no description available]	medium	2	0	biguanides	antineoplastic agent; geroprotector; hypoglycemic agent
mephobarbital	[no description available]	medium	1	0	barbiturates	anticonvulsant
hexachlorobenzene	[no description available]	medium	1	0	aromatic fungicide; chlorobenzenes	antifungal agrochemical; carcinogenic agent; persistent organic pollutant
trinitrotoluene	[no description available]	medium	1	0	trinitrotoluene	explosive
framycetin	[no description available]	medium	1	0	aminoglycoside	allergen; antibacterial drug; Escherichia coli metabolite
pyrazolanthrone	[no description available]	medium	1	0	anthrapyrazole; aromatic ketone; cyclic ketone	antineoplastic agent; c-Jun N-terminal kinase inhibitor; geroprotector
meglumine	[no description available]	medium	1	0	hexosamine; secondary amino compound
cinchophen	[no description available]	medium	2	0	quinolines
yohimbine	[no description available]	medium	1	0	methyl 17-hydroxy-20xi-yohimban-16-carboxylate	alpha-adrenergic antagonist; dopamine receptor D2 antagonist; serotonergic antagonist
mequinol	[no description available]	medium	1	0	methoxybenzenes; phenols	metabolite
quinestrol	[no description available]	medium	1	0	17-hydroxy steroid; terminal acetylenic compound	xenoestrogen
dydrogesterone	[no description available]	medium	1	0	20-oxo steroid; 3-oxo-Delta(4) steroid	progestin
ephedrine	[no description available]	medium	2	0	phenethylamine alkaloid; phenylethanolamines	bacterial metabolite; environmental contaminant; nasal decongestant; plant metabolite; sympathomimetic agent; vasoconstrictor agent; xenobiotic
chlormadinone acetate	[no description available]	medium	1	0	corticosteroid hormone
2,3-dimercaptosuccinic acid	[no description available]	medium	1	0
evans blue	[no description available]	medium	1	0	organic sodium salt	fluorochrome; histological dye; sodium channel blocker; teratogenic agent
aminophylline	[no description available]	medium	2	0	mixture	bronchodilator agent; cardiotonic drug
azacitidine	[no description available]	medium	2	0	N-glycosyl-1,3,5-triazine; nucleoside analogue	antineoplastic agent
phenyramidol	[no description available]	medium	1	0	aminopyridine
carbutamide	[no description available]	medium	1	0	benzenes; sulfonamide
nandrolone decanoate	[no description available]	medium	2	0	steroid ester
bucladesine	[no description available]	medium	1	0	3',5'-cyclic purine nucleotide; butanamides; butyrate ester	agonist; cardiotonic drug; vasodilator agent
perflubron	[no description available]	medium	1	0	haloalkane; organobromine compound; perfluorinated compound	blood substitute; radioopaque medium
cyproterone acetate	[no description available]	medium	1	0	20-oxo steroid; 3-oxo-Delta(4) steroid; acetate ester; chlorinated steroid; steroid ester	androgen antagonist; geroprotector; progestin
dextropropoxyphene	[no description available]	medium	3	0	1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate	mu-opioid receptor agonist; opioid analgesic
glycyrrhetinic acid	[no description available]	medium	1	0	cyclic terpene ketone; hydroxy monocarboxylic acid; pentacyclic triterpenoid	immunomodulator; plant metabolite
dihydralazine	[no description available]	medium	1	0	phthalazines
phenylpropanolamine	[no description available]	medium	1	0	amphetamines; phenethylamine alkaloid	plant metabolite
dihydroergotamine	[no description available]	medium	2	0	ergot alkaloid; semisynthetic derivative	dopamine agonist; non-narcotic analgesic; serotonergic agonist; sympatholytic agent; vasoconstrictor agent
hesperidin	[no description available]	medium	1	0	3'-hydroxyflavanones; 4'-methoxyflavanones; dihydroxyflavanone; disaccharide derivative; flavanone glycoside; monomethoxyflavanone; rutinoside	mutagen
chlormethiazole	[no description available]	medium	1	0	thiazoles
methamphetamine	[no description available]	medium	2	0	amphetamines; secondary amine	central nervous system stimulant; environmental contaminant; neurotoxin; psychotropic drug; xenobiotic
gentian violet	[no description available]	medium	1	0	organic chloride salt	anthelminthic drug; antibacterial agent; antifungal agent; antiseptic drug; histological dye
hematoporphyrin	[no description available]	medium	1	0
lactulose	[no description available]	medium	2	0	glycosylfructose	gastrointestinal drug; laxative
erythromycin stearate	[no description available]	medium	1	0	aminoglycoside
vinblastine	[no description available]	medium	1	0
vancomycin	[no description available]	medium	4	0	glycopeptide	antibacterial drug; antimicrobial agent; bacterial metabolite
d-alpha tocopherol	[no description available]	medium	2	0	alpha-tocopherol	algal metabolite; antiatherogenic agent; anticoagulant; antioxidant; antiviral agent; EC 2.7.11.13 (protein kinase C) inhibitor; immunomodulator; micronutrient; nutraceutical; plant metabolite
amiloride	[no description available]	medium	2	0	aromatic amine; guanidines; organochlorine compound; pyrazines	diuretic; sodium channel blocker
sulfadoxine	[no description available]	medium	2	0	pyrimidines; sulfonamide	antibacterial drug; antimalarial
acadesine	[no description available]	medium	1	0	1-ribosylimidazolecarboxamide; aminoimidazole; nucleoside analogue	antineoplastic agent; platelet aggregation inhibitor
doxifluridine	[no description available]	medium	1	0	organofluorine compound; pyrimidine 5'-deoxyribonucleoside	antimetabolite; antineoplastic agent; prodrug
iproclozide	[no description available]	medium	1	0	aromatic ether
streptomycin	[no description available]	medium	2	0	antibiotic antifungal drug; antibiotic fungicide; streptomycins	antibacterial drug; antifungal agrochemical; antimicrobial agent; antimicrobial drug; bacterial metabolite; protein synthesis inhibitor
carbenicillin disodium	[no description available]	medium	1	0	organic sodium salt
dehydroemetine	[no description available]	medium	1	0	aromatic ether; isoquinolines; pyridoisoquinoline	antileishmanial agent; antimalarial; antiprotozoal drug
benorilate	[no description available]	medium	1	0	carbonyl compound
trimetazidine	[no description available]	medium	1	0	aromatic amine
floxacillin	[no description available]	medium	1	0	penicillin allergen; penicillin	antibacterial drug
vidarabine	[no description available]	medium	1	0	beta-D-arabinoside; purine nucleoside	antineoplastic agent; bacterial metabolite; nucleoside antibiotic
tiadenol	[no description available]	medium	1	0	aliphatic sulfide
camptothecin	[no description available]	medium	1	0	delta-lactone; pyranoindolizinoquinoline; quinoline alkaloid; tertiary alcohol	antineoplastic agent; EC 5.99.1.2 (DNA topoisomerase) inhibitor; genotoxin; plant metabolite
stanozolol	[no description available]	medium	1	0	17beta-hydroxy steroid; anabolic androgenic steroid; organic heteropentacyclic compound; tertiary alcohol	anabolic agent; androgen
clodronic acid	[no description available]	medium	1	0	1,1-bis(phosphonic acid); one-carbon compound; organochlorine compound	antineoplastic agent; bone density conservation agent
xipamide	[no description available]	medium	2	0	benzamides
thiamphenicol	[no description available]	medium	1	0	monocarboxylic acid amide; sulfone	antimicrobial agent; immunosuppressive agent
pizotyline	[no description available]	medium	1	0	benzocycloheptathiophene	histamine antagonist; muscarinic antagonist; serotonergic antagonist
carbimazole	[no description available]	medium	1	0	1,3-dihydroimidazole-2-thiones; carbamate ester	antithyroid drug; prodrug
triamcinolone	[no description available]	medium	2	0	11beta-hydroxy steroid; 16alpha-hydroxy steroid; 17alpha-hydroxy steroid; 20-oxo steroid; 21-hydroxy steroid; 3-oxo-Delta(4) steroid; C21-steroid hormone; fluorinated steroid; glucocorticoid; primary alpha-hydroxy ketone; tertiary alpha-hydroxy ketone	anti-allergic agent; anti-inflammatory drug
oxyphenisatin	[no description available]	medium	2	0	indoles
tetrachloroethylene	[no description available]	medium	1	0	chlorocarbon; chloroethenes	nephrotoxic agent
butachlor	[no description available]	medium	1	0	aromatic amide; organochlorine compound; tertiary carboxamide	environmental contaminant; herbicide; xenobiotic
rose bengal b disodium salt	[no description available]	medium	1	0
glutamic acid	[no description available]	medium	2	0	glutamic acid; glutamine family amino acid; L-alpha-amino acid; proteinogenic amino acid	Escherichia coli metabolite; ferroptosis inducer; micronutrient; mouse metabolite; neurotransmitter; nutraceutical
nicergoline	[no description available]	medium	1	0	organic heterotetracyclic compound; organonitrogen heterocyclic compound
oxcarbazepine	[no description available]	medium	2	0	cyclic ketone; dibenzoazepine	anticonvulsant; drug allergen
amineptin	[no description available]	medium	3	0	amino acid; carbocyclic fatty acid; carbotricyclic compound; secondary amino compound	antidepressant; dopamine uptake inhibitor
pirprofen	[no description available]	medium	2	0	pyrroline
amikacin	[no description available]	medium	2	0	alpha-D-glucoside; amino cyclitol glycoside; aminoglycoside; carboxamide	antibacterial drug; antimicrobial agent; nephrotoxin
ticrynafen	[no description available]	medium	2	0	aromatic ether; aromatic ketone; dichlorobenzene; monocarboxylic acid; thiophenes	antihypertensive agent; hepatotoxic agent; loop diuretic
bezafibrate	[no description available]	medium	1	0	aromatic ether; monocarboxylic acid amide; monocarboxylic acid; monochlorobenzenes	antilipemic drug; environmental contaminant; geroprotector; xenobiotic
benoxaprofen	[no description available]	medium	2	0	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
pirfenidone	[no description available]	medium	1	0	pyridone	antipyretic; non-narcotic analgesic; non-steroidal anti-inflammatory drug
desogestrel	[no description available]	medium	1	0	17beta-hydroxy steroid; terminal acetylenic compound	contraceptive drug; progestin; synthetic oral contraceptive
muzolimine	[no description available]	medium	1	0	dichlorobenzene
epirubicin	[no description available]	medium	2	0	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
foscarnet sodium	[no description available]	medium	1	0	one-carbon compound; organic sodium salt	antiviral drug
moxalactam	[no description available]	medium	1	0	cephalosporin; oxacephem	antibacterial drug
nicorandil	[no description available]	medium	1	0	nitrate ester; pyridinecarboxamide	potassium channel opener; vasodilator agent
miglustat	[no description available]	medium	2	0	piperidines; tertiary amino compound	anti-HIV agent; EC 2.4.1.80 (ceramide glucosyltransferase) inhibitor
enoximone	[no description available]	medium	1	0	aromatic ketone
piritrexim	[no description available]	medium	2	0
atomoxetine hydrochloride	[no description available]	medium	1	0	hydrochloride	adrenergic uptake inhibitor; antidepressant
gepirone	[no description available]	medium	1	0	N-arylpiperazine
mifepristone	[no description available]	medium	2	0	3-oxo-Delta(4) steroid; acetylenic compound; tertiary amino compound	abortifacient; contraceptive drug; hormone antagonist; synthetic oral contraceptive
clopidogrel	[no description available]	medium	2	0	methyl ester; monochlorobenzenes; thienopyridine	anticoagulant; P2Y12 receptor antagonist; platelet aggregation inhibitor
bromfenac	[no description available]	medium	2	0	aromatic amino acid; benzophenones; organobromine compound; substituted aniline	non-narcotic analgesic; non-steroidal anti-inflammatory drug
duloxetine	[no description available]	medium	2	0	duloxetine
adefovir dipivoxil	[no description available]	medium	1	0	6-aminopurines; carbonate ester; ether; organic phosphonate	antiviral drug; DNA synthesis inhibitor; HIV-1 reverse transcriptase inhibitor; nephrotoxic agent; prodrug
capecitabine	[no description available]	medium	2	0	carbamate ester; cytidines; organofluorine compound	antimetabolite; antineoplastic agent; prodrug
halofuginone	[no description available]	medium	1	0	quinazolines
ortho-cept	[no description available]	medium	1	0
4-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol	[no description available]	medium	1	0	stilbenoid
efavirenz	[no description available]	medium	2	0	acetylenic compound; benzoxazine; cyclopropanes; organochlorine compound; organofluorine compound	antiviral drug; HIV-1 reverse transcriptase inhibitor
nelfinavir	[no description available]	medium	2	0	aryl sulfide; benzamides; organic heterobicyclic compound; phenols; secondary alcohol; tertiary amino compound	antineoplastic agent; HIV protease inhibitor
doxapram hydrochloride	[no description available]	medium	1	0	hydrochloride	central nervous system stimulant
1,5-anhydroglucitol	[no description available]	medium	1	0	anhydro sugar	human metabolite
betulinic acid	[no description available]	medium	1	0	hydroxy monocarboxylic acid; pentacyclic triterpenoid	anti-HIV agent; anti-inflammatory agent; antimalarial; antineoplastic agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; plant metabolite
amprenavir	[no description available]	medium	2	0	carbamate ester; sulfonamide; tetrahydrofuryl ester	antiviral drug; HIV protease inhibitor
glutathione disulfide	[no description available]	medium	1	0	glutathione derivative; organic disulfide	Escherichia coli metabolite; mouse metabolite
bendamustine	[no description available]	medium	2	0	benzimidazoles
erdosteine	[no description available]	medium	1	0	N-acyl-amino acid
mizolastine	[no description available]	medium	1	0	benzimidazoles
intoplicine	[no description available]	medium	1	0	pyridoindole
telmisartan	[no description available]	medium	2	0	benzimidazoles; biphenyls; carboxybiphenyl	angiotensin receptor antagonist; antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; environmental contaminant; xenobiotic
2-methoxyestradiol	[no description available]	medium	1	0	17beta-hydroxy steroid; 3-hydroxy steroid	angiogenesis modulating agent; antimitotic; antineoplastic agent; human metabolite; metabolite; mouse metabolite
medetomidine	[no description available]	medium	1	0	imidazoles
picosulfate sodium	[no description available]	medium	1	0	aryl sulfate; pyridines
dienogest	[no description available]	medium	1	0	17beta-hydroxy steroid; 3-oxo-Delta(4) steroid; aliphatic nitrile; steroid hormone	progesterone receptor agonist; progestin; synthetic oral contraceptive
morphazinamide	[no description available]	medium	1	0	morpholines; pyrazines; secondary carboxamide
voriconazole	[no description available]	medium	2	0	conazole antifungal drug; difluorobenzene; pyrimidines; tertiary alcohol; triazole antifungal drug	P450 inhibitor
cyclobutyrol	[no description available]	medium	1	0	hydroxy monocarboxylic acid	bile therapy drug
terlipressin	[no description available]	medium	1	0	polypeptide
isoflavone	[no description available]	medium	1	0	isoflavones
clevudine	[no description available]	medium	1	0
tetrandrine	[no description available]	medium	1	0	bisbenzylisoquinoline alkaloid; isoquinolines
rosiglitazone	[no description available]	medium	2	0	aminopyridine; thiazolidinediones	EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor; ferroptosis inhibitor; insulin-sensitizing drug
lopinavir	[no description available]	medium	1	0	amphetamines; dicarboxylic acid diamide	anticoronaviral agent; antiviral drug; HIV protease inhibitor
sr141716	[no description available]	medium	1	0	amidopiperidine; carbohydrazide; dichlorobenzene; monochlorobenzenes; pyrazoles	anti-obesity agent; appetite depressant; CB1 receptor antagonist
bosentan anhydrous	[no description available]	medium	2	0	primary alcohol; pyrimidines; sulfonamide	antihypertensive agent; endothelin receptor antagonist
selenomethionine	[no description available]	medium	1	0	amino acid zwitterion; selenomethionine	plant metabolite
perindopril	[no description available]	medium	2	0	alpha-amino acid ester; dicarboxylic acid monoester; ethyl ester; organic heterobicyclic compound	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor
fingolimod	[no description available]	medium	1	0	aminodiol; primary amino compound	antineoplastic agent; CB1 receptor antagonist; immunosuppressive agent; prodrug; sphingosine-1-phosphate receptor agonist
ecteinascidin 743	[no description available]	medium	1	0	acetate ester; azaspiro compound; bridged compound; hemiaminal; isoquinoline alkaloid; lactone; organic heteropolycyclic compound; organic sulfide; oxaspiro compound; polyphenol; tertiary amino compound	alkylating agent; angiogenesis modulating agent; anti-inflammatory agent; antineoplastic agent; marine metabolite
nitisinone	[no description available]	medium	2	0	(trifluoromethyl)benzenes; C-nitro compound; cyclohexanones; mesotrione	EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor
marimastat	[no description available]	medium	1	0	hydroxamic acid; secondary carboxamide	antineoplastic agent; matrix metalloproteinase inhibitor
clofarabine	[no description available]	medium	2	0	adenosines; organofluorine compound	antimetabolite; antineoplastic agent
mitiglinide	[no description available]	medium	1	0	benzenes; monocarboxylic acid
imatinib mesylate	[no description available]	medium	1	0	methanesulfonate salt	anticoronaviral agent; antineoplastic agent; apoptosis inducer; tyrosine kinase inhibitor
gefitinib	[no description available]	medium	2	0	aromatic ether; monochlorobenzenes; monofluorobenzenes; morpholines; quinazolines; secondary amino compound; tertiary amino compound	antineoplastic agent; epidermal growth factor receptor antagonist
n(6)-(3-iodobenzyl)-5'-n-methylcarboxamidoadenosine	[no description available]	medium	1	0	adenosines; monocarboxylic acid amide; organoiodine compound	adenosine A3 receptor agonist
antiprimod	[no description available]	medium	1	0
sulbactam	[no description available]	medium	1	0	penicillanic acids
olmesartan medoxomil	[no description available]	medium	2	0	biphenyls
ilomastat	[no description available]	medium	1	0	hydroxamic acid; L-tryptophan derivative; N-acyl-amino acid	anti-inflammatory agent; antibacterial agent; antineoplastic agent; EC 3.4.24.24 (gelatinase A) inhibitor; neuroprotective agent
atazanavir	[no description available]	medium	2	0	carbohydrazide	antiviral drug; HIV protease inhibitor
ezetimibe	[no description available]	medium	3	0	azetidines; beta-lactam; organofluorine compound	anticholesteremic drug; antilipemic drug; antimetabolite
cariporide	[no description available]	medium	1	0
tezosentan	[no description available]	medium	1	0
moxifloxacin	[no description available]	medium	2	0	aromatic ether; cyclopropanes; fluoroquinolone antibiotic; pyrrolidinopiperidine; quinolinemonocarboxylic acid; quinolone antibiotic; quinolone	antibacterial drug
jtt 501	[no description available]	medium	1	0
cyc 202	[no description available]	medium	2	0	2,6-diaminopurines	antiviral drug; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor
paromomycin	[no description available]	medium	2	0	amino cyclitol glycoside; aminoglycoside antibiotic	anthelminthic drug; antibacterial drug; antiparasitic agent; antiprotozoal drug
avasimibe	[no description available]	medium	1	0	monoterpenoid
biotin	[no description available]	medium	1	0	biotins; vitamin B7	coenzyme; cofactor; Escherichia coli metabolite; fundamental metabolite; human metabolite; mouse metabolite; nutraceutical; prosthetic group; Saccharomyces cerevisiae metabolite
atropine	[no description available]	medium	3	0
troleandomycin	[no description available]	medium	1	0	acetate ester; epoxide; macrolide antibiotic; monosaccharide derivative; polyketide; semisynthetic derivative	EC 1.14.13.97 (taurochenodeoxycholate 6alpha-hydroxylase) inhibitor; xenobiotic
deferasirox	[no description available]	medium	2	0	benzoic acids; monocarboxylic acid; phenols; triazoles	iron chelator
tbc-11251	[no description available]	medium	2	0	benzodioxoles
sitosterol, (3beta)-isomer	[no description available]	medium	1	0	3beta-hydroxy-Delta(5)-steroid; 3beta-sterol; C29-steroid; phytosterols; stigmastane sterol	anticholesteremic drug; antioxidant; mouse metabolite; plant metabolite; sterol methyltransferase inhibitor
benzarone	[no description available]	medium	2	0	1-benzofurans
noscapine	[no description available]	medium	1	0	aromatic ether; benzylisoquinoline alkaloid; cyclic acetal; isobenzofuranone; organic heterobicyclic compound; organic heterotricyclic compound; tertiary amino compound	antineoplastic agent; antitussive; apoptosis inducer; plant metabolite
homoharringtonine	[no description available]	medium	1	0	alkaloid ester; enol ether; organic heteropentacyclic compound; tertiary alcohol	anticoronaviral agent; antineoplastic agent; apoptosis inducer; protein synthesis inhibitor
o-(chloroacetylcarbamoyl)fumagillol	[no description available]	medium	1	0	carbamate ester; organochlorine compound; semisynthetic derivative; sesquiterpenoid; spiro-epoxide	angiogenesis inhibitor; antineoplastic agent; EC 1.5.1.3 (dihydrofolate reductase) inhibitor; methionine aminopeptidase 2 inhibitor; retinoic acid receptor alpha antagonist
bortezomib	[no description available]	medium	2	0	amino acid amide; L-phenylalanine derivative; pyrazines	antineoplastic agent; antiprotozoal drug; protease inhibitor; proteasome inhibitor
nexavar	[no description available]	medium	1	0	organosulfonate salt
glucosamine	[no description available]	medium	1	0	D-glucosamine	Escherichia coli metabolite; geroprotector; mouse metabolite
digitoxin	[no description available]	medium	2	0	cardenolide glycoside	EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor
trimethaphan camsylate	[no description available]	medium	1	0
erythromycin estolate	[no description available]	medium	1	0	aminoglycoside sulfate salt; erythromycin derivative	enzyme inhibitor
cyclopamine	[no description available]	medium	1	0	piperidines	glioma-associated oncogene inhibitor
devazepide	[no description available]	medium	1	0	1,4-benzodiazepinone; indolecarboxamide	antineoplastic agent; apoptosis inducer; cholecystokinin antagonist; gastrointestinal drug
tolterodine	[no description available]	medium	2	0	tertiary amine	antispasmodic drug; muscarinic antagonist; muscle relaxant
doxorubicin hydrochloride	[no description available]	medium	1	0	anthracycline
ao 128	[no description available]	medium	1	0	organic molecular entity
retinol	[no description available]	medium	2	0	retinol; vitamin A	human metabolite; mouse metabolite; plant metabolite
alpha-D-fructofuranose 1,6-bisphosphate	[no description available]	medium	1	0	D-fructofuranose 1,6-bisphosphate
docosahexaenoate	[no description available]	medium	1	0	docosahexaenoic acid; omega-3 fatty acid	algal metabolite; antineoplastic agent; Daphnia tenebrosa metabolite; human metabolite; mouse metabolite; nutraceutical
oleic acid	[no description available]	medium	1	0	octadec-9-enoic acid	antioxidant; Daphnia galeata metabolite; EC 3.1.1.1 (carboxylesterase) inhibitor; Escherichia coli metabolite; mouse metabolite; plant metabolite; solvent
tacrolimus	[no description available]	medium	2	0	macrolide lactam	bacterial metabolite; immunosuppressive agent
cerivastatin	[no description available]	medium	1	0	dihydroxy monocarboxylic acid; pyridines; statin (synthetic)
rosuvastatin	[no description available]	medium	2	0	dihydroxy monocarboxylic acid; monofluorobenzenes; pyrimidines; statin (synthetic); sulfonamide	anti-inflammatory agent; antilipemic drug; cardioprotective agent; CETP inhibitor; environmental contaminant; xenobiotic
cocaine	[no description available]	medium	1	0	benzoate ester; methyl ester; tertiary amino compound; tropane alkaloid	adrenergic uptake inhibitor; central nervous system stimulant; dopamine uptake inhibitor; environmental contaminant; local anaesthetic; mouse metabolite; plant metabolite; serotonin uptake inhibitor; sodium channel blocker; sympathomimetic agent; vasoconstrictor agent; xenobiotic
eicosapentaenoic acid	[no description available]	medium	1	0	icosapentaenoic acid; omega-3 fatty acid	anticholesteremic drug; antidepressant; antineoplastic agent; Daphnia galeata metabolite; fungal metabolite; micronutrient; mouse metabolite; nutraceutical
clindamycin	[no description available]	medium	2	0
drf 2725	[no description available]	medium	1	0
diethylstilbestrol	[no description available]	medium	1	0	olefinic compound; polyphenol	antifungal agent; antineoplastic agent; autophagy inducer; calcium channel blocker; carcinogenic agent; EC 1.1.1.146 (11beta-hydroxysteroid dehydrogenase) inhibitor; EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor; endocrine disruptor; xenoestrogen
alitretinoin	[no description available]	medium	1	0	retinoic acid	antineoplastic agent; keratolytic drug; metabolite; retinoid X receptor agonist
decitabine	[no description available]	medium	2	0	2'-deoxyribonucleoside
tiazofurin	[no description available]	medium	1	0	1,3-thiazoles; C-glycosyl compound; monocarboxylic acid amide	antineoplastic agent; EC 1.1.1.205 (IMP dehydrogenase) inhibitor; prodrug
tenofovir	[no description available]	medium	2	0	nucleoside analogue; phosphonic acids	antiviral drug; drug metabolite; HIV-1 reverse transcriptase inhibitor
rubitecan	[no description available]	medium	1	0	C-nitro compound; delta-lactone; pyranoindolizinoquinoline; semisynthetic derivative; tertiary alcohol	antineoplastic agent; EC 5.99.1.2 (DNA topoisomerase) inhibitor; prodrug
micafungin	[no description available]	medium	2	0	antibiotic antifungal drug; echinocandin	antiinfective agent
riboflavin	[no description available]	medium	2	0	flavin; vitamin B2	anti-inflammatory agent; antioxidant; cofactor; Escherichia coli metabolite; food colouring; fundamental metabolite; human urinary metabolite; mouse metabolite; photosensitizing agent; plant metabolite
sodium bicarbonate	[no description available]	medium	5	0	one-carbon compound; organic sodium salt	antacid; food anticaking agent
sodium acetate, anhydrous	[no description available]	medium	1	0	organic sodium salt	NMR chemical shift reference compound
sodium benzoate	[no description available]	medium	1	0	organic sodium salt	algal metabolite; antimicrobial food preservative; drug allergen; EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor; EC 3.1.1.3 (triacylglycerol lipase) inhibitor; human xenobiotic metabolite; plant metabolite
dipyrone	[no description available]	medium	1	0	organic sodium salt	anti-inflammatory agent; antipyretic; antirheumatic drug; cyclooxygenase 3 inhibitor; non-narcotic analgesic; peripheral nervous system drug; prodrug
ditiocarb sodium	[no description available]	medium	1	0	organic molecular entity
carbenoxolone	[no description available]	medium	2	0
discodermolide	[no description available]	medium	1	0	diterpenoid
cannabidiol	[no description available]	medium	1	0	olefinic compound; phytocannabinoid; resorcinols	antimicrobial agent; plant metabolite
prothionamide	[no description available]	medium	1	0	pyridines
methimazole	[no description available]	medium	2	0	1,3-dihydroimidazole-2-thiones	antithyroid drug
capsaicin	[no description available]	medium	1	0	capsaicinoid	non-narcotic analgesic; TRPV1 agonist; voltage-gated sodium channel blocker
tacrine hydrochloride	[no description available]	medium	1	0
sodium propionate	[no description available]	medium	1	0	organic sodium salt	antifungal drug; food preservative
digoxin	[no description available]	medium	3	0	cardenolide glycoside; steroid saponin	anti-arrhythmia drug; cardiotonic drug; EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor; epitope
fusidic acid	[no description available]	medium	1	0	11alpha-hydroxy steroid; 3alpha-hydroxy steroid; alpha,beta-unsaturated monocarboxylic acid; steroid acid; steroid antibiotic; sterol ester	EC 2.7.1.33 (pantothenate kinase) inhibitor; Escherichia coli metabolite; protein synthesis inhibitor
estrone sulfate	[no description available]	medium	1	0	17-oxo steroid; steroid sulfate	human metabolite; mouse metabolite
hmr 3647	[no description available]	medium	2	0
toremifene	[no description available]	medium	2	0	aromatic ether; organochlorine compound; tertiary amine	antineoplastic agent; bone density conservation agent; estrogen antagonist; estrogen receptor modulator
telaprevir	[no description available]	medium	2	0	cyclopentapyrrole; cyclopropanes; oligopeptide; pyrazines	antiviral drug; hepatitis C protease inhibitor; peptidomimetic
droloxifene	[no description available]	medium	1	0	stilbenoid
or 1259	[no description available]	medium	1	0	hydrazone; nitrile; pyridazinone	anti-arrhythmia drug; cardiotonic drug; EC 3.1.4.17 (3',5'-cyclic-nucleotide phosphodiesterase) inhibitor; vasodilator agent
gestodene	[no description available]	medium	2	0	steroid	estrogen
orlistat	[no description available]	medium	2	0	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
idoxifene	[no description available]	medium	1	0	stilbenoid
zd 6474	[no description available]	medium	1	0	aromatic ether; organobromine compound; organofluorine compound; piperidines; quinazolines; secondary amine	antineoplastic agent; tyrosine kinase inhibitor
silybin	[no description available]	medium	1	0
chloramine-t	[no description available]	medium	1	0	organic sodium salt	allergen; antifouling biocide; disinfectant
tolcapone	[no description available]	medium	2	0	2-nitrophenols; benzophenones; catechols	antiparkinson drug; EC 2.1.1.6 (catechol O-methyltransferase) inhibitor
dinoprostone	[no description available]	medium	2	0	prostaglandins E	human metabolite; mouse metabolite; oxytocic
dinoprost	[no description available]	medium	1	0	monocarboxylic acid; prostaglandins Falpha	human metabolite; mouse metabolite
beta carotene	[no description available]	medium	1	0	carotenoid beta-end derivative; cyclic carotene	antioxidant; biological pigment; cofactor; ferroptosis inhibitor; human metabolite; mouse metabolite; plant metabolite; provitamin A
cholecalciferol	[no description available]	medium	1	0	D3 vitamins; hydroxy seco-steroid; seco-cholestane; secondary alcohol; steroid hormone	geroprotector; human metabolite
clavulanic acid	[no description available]	medium	1	0	oxapenam	antibacterial drug; anxiolytic drug; bacterial metabolite; EC 3.5.2.6 (beta-lactamase) inhibitor
oxymetholone	[no description available]	medium	2	0
montelukast	[no description available]	medium	2	0	aliphatic sulfide; monocarboxylic acid; quinolines	anti-arrhythmia drug; anti-asthmatic drug; leukotriene antagonist
mycophenolate mofetil	[no description available]	medium	2	0	carboxylic ester; ether; gamma-lactone; phenols; tertiary amino compound	anticoronaviral agent; EC 1.1.1.205 (IMP dehydrogenase) inhibitor; immunosuppressive agent; prodrug
entacapone	[no description available]	medium	2	0	2-nitrophenols; catechols; monocarboxylic acid amide; nitrile	antidyskinesia agent; antiparkinson drug; central nervous system drug; EC 2.1.1.6 (catechol O-methyltransferase) inhibitor
astaxanthine	[no description available]	medium	1	0	carotenol; carotenone	animal metabolite; anticoagulant; antioxidant; food colouring; plant metabolite
diosmin	[no description available]	medium	1	0	dihydroxyflavanone; disaccharide derivative; glycosyloxyflavone; monomethoxyflavone; rutinoside	anti-inflammatory agent; antioxidant
cynarine	[no description available]	medium	2	0	alkyl caffeate ester; quinic acid	plant metabolite
sdz psc 833	[no description available]	medium	1	0	homodetic cyclic peptide
coenzyme q10	[no description available]	medium	1	0	ubiquinones	antioxidant; ferroptosis inhibitor; human metabolite
tranilast	[no description available]	medium	1	0	amidobenzoic acid; cinnamamides; dimethoxybenzene; secondary carboxamide	anti-allergic agent; anti-asthmatic drug; antineoplastic agent; aryl hydrocarbon receptor agonist; calcium channel blocker; hepatoprotective agent; nephroprotective agent
ozagrel	[no description available]	medium	1	0	cinnamic acids
pitavastatin	[no description available]	medium	2	0	cyclopropanes; dihydroxy monocarboxylic acid; monofluorobenzenes; quinolines; statin (synthetic)	antioxidant
alatrofloxacin mesylate	[no description available]	medium	2	0
codeine	[no description available]	medium	3	0	morphinane alkaloid; organic heteropentacyclic compound	antitussive; drug allergen; environmental contaminant; opioid analgesic; opioid receptor agonist; prodrug; xenobiotic
cyclosporine	[no description available]	medium	2	0	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
natamycin	[no description available]	medium	1	0	antibiotic antifungal drug; dicarboxylic acid monoester; epoxide; macrolide antibiotic; monosaccharide derivative; polyene antibiotic	antifungal agrochemical; antimicrobial food preservative; apoptosis inducer; bacterial metabolite; ophthalmology drug
acitretin	[no description available]	medium	2	0	acitretin; alpha,beta-unsaturated monocarboxylic acid; retinoid	keratolytic drug
dothiepin	[no description available]	medium	1	0	dothiepin
levetiracetam	[no description available]	medium	2	0	pyrrolidin-2-ones	anticonvulsant; environmental contaminant; xenobiotic
nalorphine	[no description available]	medium	1	0	morphinane alkaloid
naloxone	[no description available]	medium	3	0	morphinane alkaloid; organic heteropentacyclic compound; tertiary alcohol	antidote to opioid poisoning; central nervous system depressant; mu-opioid receptor antagonist
oxymorphone	[no description available]	medium	2	0	morphinane alkaloid
sirolimus	[no description available]	medium	2	0	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
alvocidib	[no description available]	medium	1	0	dihydroxyflavone; hydroxypiperidine; monochlorobenzenes; tertiary amino compound	antineoplastic agent; antirheumatic drug; apoptosis inducer; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor
seocalcitol	[no description available]	medium	1	0
fenretinide	[no description available]	medium	1	0	monocarboxylic acid amide; retinoid	antineoplastic agent; antioxidant
geldanamycin	[no description available]	medium	1	0	1,4-benzoquinones; ansamycin; carbamate ester; organic heterobicyclic compound	antimicrobial agent; antineoplastic agent; antiviral agent; cysteine protease inhibitor; Hsp90 inhibitor
morphine	[no description available]	medium	3	0	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
demycarosylturimycin h	[no description available]	medium	1	0
iloprost	[no description available]	medium	2	0	carbobicyclic compound; monocarboxylic acid; secondary alcohol	platelet aggregation inhibitor; vasodilator agent
furazolidone	[no description available]	medium	1	0
semaxinib	[no description available]	medium	1	0	olefinic compound; oxindoles; pyrroles	angiogenesis modulating agent; antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; vascular endothelial growth factor receptor antagonist
orantinib	[no description available]	medium	1	0
molsidomine	[no description available]	medium	1	0	ethyl ester; morpholines; oxadiazole; zwitterion	antioxidant; apoptosis inhibitor; cardioprotective agent; nitric oxide donor; vasodilator agent
dextromethorphan	[no description available]	medium	2	0	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
nitrofurazone	[no description available]	medium	1	0
bleomycin	[no description available]	medium	2	0	bleomycin	antineoplastic agent; metabolite
enalaprilat anhydrous	[no description available]	medium	2	0	dicarboxylic acid; dipeptide	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor
imidapril	[no description available]	medium	1	0	dicarboxylic acid monoester; dipeptide; ethyl ester; imidazolidines; N-acylurea; secondary amino compound	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; prodrug
sulindac sulfone	[no description available]	medium	1	0	monocarboxylic acid; organofluorine compound; sulfone	apoptosis inducer; cyclooxygenase 2 inhibitor; EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor
ximelagatran	[no description available]	medium	2	0	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
guanabenz acetate	[no description available]	medium	1	0	dichlorobenzene	geroprotector
proguanil	[no description available]	medium	2	0	biguanides; monochlorobenzenes	antimalarial; antiprotozoal drug; EC 1.5.1.3 (dihydrofolate reductase) inhibitor
rifamycin sv	[no description available]	medium	1	0	acetate ester; cyclic ketal; lactam; macrocycle; organic heterotetracyclic compound; polyphenol; rifamycins	antimicrobial agent; antitubercular agent; bacterial metabolite
epoprostenol sodium	[no description available]	medium	1	0	prostanoid
ixabepilone	[no description available]	medium	2	0	1,3-thiazoles; beta-hydroxy ketone; epoxide; lactam; macrocycle	antineoplastic agent; microtubule-destabilising agent
azlocillin	[no description available]	medium	1	0	penicillin allergen; penicillin; semisynthetic derivative	antibacterial drug
dantrolene sodium	[no description available]	medium	1	0
nifurtimox	[no description available]	medium	2	0	nitrofuran antibiotic
roxithromycin	[no description available]	medium	2	0	roxithromycin	environmental contaminant; xenobiotic
beraprost	[no description available]	medium	1	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
lanreotide	[no description available]	medium	1	0
lu 208075	[no description available]	medium	2	0	diarylmethane
acetylcarnitine	[no description available]	medium	1	0	O-acetylcarnitine; saturated fatty acyl-L-carnitine	human metabolite; Saccharomyces cerevisiae metabolite
nifurtoinol	[no description available]	medium	1	0	hydrazone; imidazolidine-2,4-dione; nitrofuran antibiotic; organonitrogen heterocyclic antibiotic	antibacterial drug; antiinfective agent; hepatotoxic agent
eflucimibe	[no description available]	medium	1	0
etomoxir	[no description available]	medium	1	0	aromatic ether
pentagastrin	[no description available]	medium	2	0	organic molecular entity
gentamicin sulfate	[no description available]	medium	1	0
azd 6244	[no description available]	medium	1	0	benzimidazoles; bromobenzenes; hydroxamic acid ester; monochlorobenzenes; organofluorine compound; secondary amino compound	anticoronaviral agent; antineoplastic agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor
vinflunine	[no description available]	medium	1	0	acetate ester; methyl ester; organic heteropentacyclic compound; organic heterotetracyclic compound; semisynthetic derivative; vinca alkaloid	antineoplastic agent
baci-im	[no description available]	medium	2	0	homodetic cyclic peptide; polypeptide; zwitterion	antibacterial agent; antimicrobial agent
pf 03491390	[no description available]	medium	1	0
amodiaquine hydrochloride	[no description available]	medium	2	0
tannins	[no description available]	medium	1	0	tannin
cerivastatin sodium	[no description available]	medium	1	0	organic sodium salt; statin (synthetic)
monensin	[no description available]	medium	1	0
oxacillin sodium	[no description available]	medium	1	0	organic sodium salt
sodium diatrizoate	[no description available]	medium	1	0	organic sodium salt; organoiodine compound	radioopaque medium
ascorbic acid	[no description available]	medium	6	0	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	1	0	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
chlortetracycline	[no description available]	medium	1	0
oxytetracycline, anhydrous	[no description available]	medium	3	0
dicumarol	[no description available]	medium	2	0	hydroxycoumarin	anticoagulant; EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor; Hsp90 inhibitor; vitamin K antagonist
acenocoumarol	[no description available]	medium	1	0	C-nitro compound; hydroxycoumarin; methyl ketone	anticoagulant; EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor
mobic	[no description available]	medium	2	0	1,3-thiazoles; benzothiazine; monocarboxylic acid amide	analgesic; antirheumatic drug; cyclooxygenase 2 inhibitor; non-steroidal anti-inflammatory drug
mobiflex	[no description available]	medium	2	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
phenprocoumon	[no description available]	medium	1	0	hydroxycoumarin	anticoagulant; EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor
rolitetracycline	[no description available]	medium	2	0
lornoxicam	[no description available]	medium	1	0	heteroaryl hydroxy compound; monocarboxylic acid amide; organochlorine compound; pyridines; thienothiazine	antipyretic; non-narcotic analgesic; non-steroidal anti-inflammatory drug
ajmaline	[no description available]	medium	1	0
entecavir	[no description available]	medium	2	0	2-aminopurines; oxopurine; primary alcohol; secondary alcohol	antiviral drug; EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor
inosine	[no description available]	medium	1	0	inosines; purines D-ribonucleoside	Escherichia coli metabolite; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite
folic acid	[no description available]	medium	2	0	folic acids; N-acyl-amino acid	human metabolite; mouse metabolite; nutrient
dacarbazine	[no description available]	medium	2	0	dacarbazine
sildenafil	[no description available]	medium	2	0	piperazines; pyrazolopyrimidine; sulfonamide	EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor; vasodilator agent
oxypurinol	[no description available]	medium	1	0	pyrazolopyrimidine	drug metabolite; EC 1.17.3.2 (xanthine oxidase) inhibitor
raltitrexed	[no description available]	medium	1	0	N-acyl-amino acid
leucovorin	[no description available]	medium	2	0	formyltetrahydrofolic acid	Escherichia coli metabolite; mouse metabolite
alanosine	[no description available]	medium	1	0
tirapazamine	[no description available]	medium	1	0	aromatic amine; benzotriazines; N-oxide	antibacterial agent; antineoplastic agent; apoptosis inducer
aminooxyacetic acid	[no description available]	medium	1	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
aprindine	[no description available]	medium	1	0	indanes
bretylium	[no description available]	medium	1	0	quaternary ammonium ion	adrenergic antagonist; anti-arrhythmia drug; antihypertensive agent
bromhexine	[no description available]	medium	1	0	organobromine compound; substituted aniline; tertiary amino compound	mucolytic
chlorthalidone	[no description available]	medium	3	0	isoindoles; monochlorobenzenes; sulfonamide
clenbuterol	[no description available]	medium	1	0	amino alcohol; dichlorobenzene; ethanolamines; primary arylamine; secondary amino compound; substituted aniline	beta-adrenergic agonist; bronchodilator agent; sympathomimetic agent
debrisoquin	[no description available]	medium	1	0	carboxamidine; isoquinolines	adrenergic agent; antihypertensive agent; human metabolite; sympatholytic agent
desipramine	[no description available]	medium	2	0	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
3,4-dihydroxybenzohydroxamic acid	[no description available]	medium	1	0	benzoic acids
dimercaprol	[no description available]	medium	2	0	dithiol; primary alcohol	chelator
domperidone	[no description available]	medium	1	0	benzimidazoles; heteroarylpiperidine	antiemetic; dopaminergic antagonist
ethosuximide	[no description available]	medium	2	0	dicarboximide; pyrrolidinone	anticonvulsant; geroprotector; T-type calcium channel blocker
ethyl loflazepate	[no description available]	medium	1	0	organic molecular entity
berotek	[no description available]	medium	1	0	resorcinols; secondary alcohol; secondary amino compound	beta-adrenergic agonist; bronchodilator agent; sympathomimetic agent; tocolytic agent
guanethidine	[no description available]	medium	2	0	azocanes; guanidines	adrenergic antagonist; antihypertensive agent; sympatholytic agent
incadronate	[no description available]	medium	2	0	1,1-bis(phosphonic acid)
nsc 664704	[no description available]	medium	1	0	indolobenzazepine; lactam; organobromine compound	cardioprotective agent; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor; EC 2.7.11.26 (tau-protein kinase) inhibitor; geroprotector
ketotifen	[no description available]	medium	1	0	cyclic ketone; olefinic compound; organic heterotricyclic compound; organosulfur heterocyclic compound; piperidines; tertiary amino compound	anti-asthmatic drug; H1-receptor antagonist
lorazepam	[no description available]	medium	2	0	benzodiazepine
mechlorethamine	[no description available]	medium	2	0	nitrogen mustard; organochlorine compound	alkylating agent
methoxyamine	[no description available]	medium	1	0	organooxygen compound
nomifensine	[no description available]	medium	2	0	isoquinolines	dopamine uptake inhibitor
olomoucine	[no description available]	medium	1	0	2,6-diaminopurines; ethanolamines	EC 2.7.11.22 (cyclin-dependent kinase) inhibitor
oxatomide	[no description available]	medium	1	0	benzimidazoles; diarylmethane; N-alkylpiperazine	anti-allergic agent; anti-inflammatory agent; geroprotector; H1-receptor antagonist; serotonergic antagonist
papaverine	[no description available]	medium	2	0	benzylisoquinoline alkaloid; dimethoxybenzene; isoquinolines	antispasmodic drug; vasodilator agent
phenindione	[no description available]	medium	1	0	aromatic ketone; beta-diketone	anticoagulant
phentermine	[no description available]	medium	2	0	primary amine	adrenergic agent; appetite depressant; central nervous system drug; central nervous system stimulant; dopaminergic agent; sympathomimetic agent
procaine	[no description available]	medium	1	0	benzoate ester; substituted aniline; tertiary amino compound	central nervous system depressant; drug allergen; local anaesthetic; peripheral nervous system drug
rabeprazole	[no description available]	medium	3	0	benzimidazoles; pyridines; sulfoxide	anti-ulcer drug; EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor
risedronic acid	[no description available]	medium	3	0	pyridines
sulforaphane	[no description available]	medium	1	0	isothiocyanate; sulfoxide	antineoplastic agent; antioxidant; EC 3.5.1.98 (histone deacetylase) inhibitor; plant metabolite
triamterene	[no description available]	medium	2	0	pteridines	diuretic; sodium channel blocker
zopiclone	[no description available]	medium	1	0	monochloropyridine; pyrrolopyrazine	central nervous system depressant; sedative
paramethasone	[no description available]	medium	1	0	fluorinated steroid
fluocinolone acetonide	[no description available]	medium	1	0	11beta-hydroxy steroid; 20-oxo steroid; 21-hydroxy steroid; 3-oxo-Delta(1),Delta(4)-steroid; cyclic ketal; fluorinated steroid; glucocorticoid; organic heteropentacyclic compound; primary alpha-hydroxy ketone	anti-inflammatory drug; antipruritic drug
sulfobromophthalein sodium	[no description available]	medium	1	0	organic sodium salt	dye
pseudoephedrine	[no description available]	medium	2	0	phenylethanolamines; secondary alcohol; secondary amino compound	anti-asthmatic drug; bronchodilator agent; central nervous system drug; nasal decongestant; plant metabolite; sympathomimetic agent; vasoconstrictor agent; xenobiotic
sterogenol	[no description available]	medium	1	0	bromide salt; pyridinium salt	antiseptic drug; EC 2.7.11.18 (myosin-light-chain kinase) inhibitor; surfactant
cycloguanil	[no description available]	medium	1	0	triazines	antifolate; antiinfective agent; antimalarial; antiparasitic agent; antiprotozoal drug; EC 1.5.1.3 (dihydrofolate reductase) inhibitor
emetine	[no description available]	medium	1	0	isoquinoline alkaloid; pyridoisoquinoline	antiamoebic agent; anticoronaviral agent; antiinfective agent; antimalarial; antineoplastic agent; antiprotozoal drug; antiviral agent; autophagy inhibitor; emetic; expectorant; plant metabolite; protein synthesis inhibitor
medroxyprogesterone	[no description available]	medium	2	0	17alpha-hydroxy steroid; 20-oxo steroid; 3-oxo-Delta(4) steroid; tertiary alpha-hydroxy ketone	contraceptive drug; progestin; synthetic oral contraceptive
acetophenazine	[no description available]	medium	1	0	N-(2-hydroxyethyl)piperazine; N-alkylpiperazine; phenothiazines	phenothiazine antipsychotic drug
pyrodifenium bromide	[no description available]	medium	1	0	organic molecular entity
amopyroquine	[no description available]	medium	1	0
benzonidazole	[no description available]	medium	1	0	C-nitro compound; imidazoles; monocarboxylic acid amide	antiprotozoal drug
dexchlorpheniramine	[no description available]	medium	2	0	chlorphenamine
halofantrine	[no description available]	medium	1	0	phenanthrenes
hydroxymaprotilin	[no description available]	medium	1	0
pinazepam	[no description available]	medium	1	0	benzodiazepine
butibufen	[no description available]	medium	1	0	monoterpenoid
staurosporine	[no description available]	medium	1	0	indolocarbazole alkaloid; organic heterooctacyclic compound	apoptosis inducer; bacterial metabolite; EC 2.7.11.13 (protein kinase C) inhibitor; geroprotector
bambuterol	[no description available]	medium	1	0	carbamate ester; phenylethanolamines	anti-asthmatic drug; beta-adrenergic agonist; bronchodilator agent; EC 3.1.1.7 (acetylcholinesterase) inhibitor; prodrug; sympathomimetic agent; tocolytic agent
salmeterol xinafoate	[no description available]	medium	1	0	naphthoic acid
ibandronic acid	[no description available]	medium	2	0
trovafloxacin	[no description available]	medium	2	0
ursolic acid	[no description available]	medium	1	0	hydroxy monocarboxylic acid; pentacyclic triterpenoid	geroprotector; plant metabolite
propamidine	[no description available]	medium	1	0	aromatic ether; guanidines; polyether	antimicrobial agent; antiseptic drug
sinefungin	[no description available]	medium	1	0	adenosines; non-proteinogenic alpha-amino acid	antifungal agent; antimicrobial agent
droxicam	[no description available]	medium	2	0	organic heterotricyclic compound; pyridines	cyclooxygenase 1 inhibitor; hepatotoxic agent; non-narcotic analgesic; non-steroidal anti-inflammatory drug; platelet aggregation inhibitor; prodrug
etofibrate	[no description available]	medium	1	0	monocarboxylic acid
synthalin a	[no description available]	medium	1	0	guanidines	hepatotoxic agent; hypoglycemic agent; nephrotoxin
ibopamine	[no description available]	medium	1	0	benzoate ester; phenols
zoledronic acid	[no description available]	medium	3	0	1,1-bis(phosphonic acid); imidazoles	bone density conservation agent
pirlindole	[no description available]	medium	1	0	carbazoles
artemether	[no description available]	medium	1	0	artemisinin derivative; cyclic acetal; organic peroxide; semisynthetic derivative; sesquiterpenoid	antimalarial
6-amino-1-hydroxyhexane-1,1-diphosphonate	[no description available]	medium	1	0	1,1-bis(phosphonic acid)
rexigen	[no description available]	medium	1	0
aceclofenac	[no description available]	medium	2	0	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
clociguanil	[no description available]	medium	1	0
tebuquine	[no description available]	medium	1	0
cryptolepine	[no description available]	medium	1	0	indole alkaloid; organic heterotetracyclic compound; organonitrogen heterocyclic compound	anti-inflammatory agent; antimalarial; antineoplastic agent; cysteine protease inhibitor; plant metabolite
cinchonine	[no description available]	medium	1	0	(8xi)-cinchonan-9-ol; cinchona alkaloid	metabolite
n-hexadecyl-n,n-dimethyl-3-ammonio-1-propanesulfonate	[no description available]	medium	1	0
desethylchloroquine	[no description available]	medium	1	0	aminoquinoline
wr 159412	[no description available]	medium	1	0
cinchonidine	[no description available]	medium	1	0	(8xi)-cinchonan-9-ol; cinchona alkaloid	metabolite
benzyloxyamine	[no description available]	medium	1	0
pyronaridine	[no description available]	medium	1	0	aminoquinoline
tafenoquine	[no description available]	medium	1	0	(trifluoromethyl)benzenes; aminoquinoline; aromatic ether; primary amino compound; secondary amino compound
desethylamodiaquine	[no description available]	medium	1	0
n,n-dideethylchloroquine	[no description available]	medium	1	0
3,6-diamino-9-(4-(methylsulfonyl)aminophenyl)aminoacridine	[no description available]	medium	1	0
ne 58051	[no description available]	medium	1	0
wr 242511	[no description available]	medium	1	0
deflazacort	[no description available]	medium	1	0	corticosteroid hormone
olpadronic acid	[no description available]	medium	1	0
lupeol	[no description available]	medium	1	0	pentacyclic triterpenoid; secondary alcohol	anti-inflammatory drug; plant metabolite
neocryptolepine	[no description available]	medium	1	0
1-hydroxypentane-1,1-bisphosphonate	[no description available]	medium	1	0
cimadronate	[no description available]	medium	1	0
1,1-hydroxyoctanodiphosphonate	[no description available]	medium	1	0
oxytocin	[no description available]	medium	2	0	heterodetic cyclic peptide; peptide hormone	oxytocic; vasodilator agent
canaline	[no description available]	medium	1	0	amino acid zwitterion; non-proteinogenic L-alpha-amino acid	antimetabolite; antineoplastic agent; phytogenic insecticide; plant metabolite
purvalanol a	[no description available]	medium	1	0	purvalanol
Tetrahydropiperine	[no description available]	medium	1	0	benzodioxoles
piperine	[no description available]	medium	1	0	benzodioxoles; N-acylpiperidine; piperidine alkaloid; tertiary carboxamide	food component; human blood serum metabolite; NF-kappaB inhibitor; plant metabolite
ilepcimide	[no description available]	medium	1	0	benzodioxoles
leuprolide	[no description available]	medium	1	0	oligopeptide	anti-estrogen; antineoplastic agent; gonadotropin releasing hormone agonist
octotropine methylbromide	[no description available]	medium	1	0
flunarizine	[no description available]	medium	1	0	diarylmethane
artemotil	[no description available]	medium	1	0	artemisinin derivative
glucametacin	[no description available]	medium	1	0
quinine	[no description available]	medium	2	0	cinchona alkaloid	antimalarial; muscle relaxant; non-narcotic analgesic
alsterpaullone	[no description available]	medium	1	0	C-nitro compound; caprolactams; organic heterotetracyclic compound	anti-HIV-1 agent; antineoplastic agent; apoptosis inducer; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor; EC 2.7.11.26 (tau-protein kinase) inhibitor
usambarensine	[no description available]	medium	1	0	harmala alkaloid
triprolidine	[no description available]	medium	2	0	N-alkylpyrrolidine; olefinic compound; pyridines	H1-receptor antagonist
dihydrocodeine	[no description available]	medium	1	0	morphinane alkaloid
lacidipine	[no description available]	medium	1	0	cinnamate ester; tert-butyl ester
licochalcone a	[no description available]	medium	1	0	chalcones
stilbamidine	[no description available]	medium	1	0
piperic acid	[no description available]	medium	1	0	alpha,beta-unsaturated monocarboxylic acid; benzodioxoles	plant metabolite
nifuroxime	[no description available]	medium	1	0
1-methyl-d-lysergic acid butanolamide	[no description available]	medium	2	0	ergot alkaloid; monocarboxylic acid amide	serotonergic antagonist; sympatholytic agent; vasoconstrictor agent
butylscopolammonium bromide	[no description available]	medium	1	0
artesunate	[no description available]	medium	1	0	artemisinin derivative; cyclic acetal; dicarboxylic acid monoester; hemisuccinate; semisynthetic derivative; sesquiterpenoid	antimalarial; antineoplastic agent; ferroptosis inducer
chlorproguanil	[no description available]	medium	1	0	dichlorobenzene
n1-phenyl-3,5-dinitro-n4,n4-di-n-propylsulfanilamide	[no description available]	medium	1	0
artenimol	[no description available]	medium	1	0
4-phenoxyphenoxyethyl thiocyanate	[no description available]	medium	1	0
diflucortolone	[no description available]	medium	1	0	21-hydroxy steroid
deoxoartemisinin	[no description available]	medium	1	0
valproate sodium	[no description available]	medium	1	0	organic sodium salt	geroprotector
butyrolactone i	[no description available]	medium	1	0	butenolide
thiolactomycin	[no description available]	medium	1	0
3,4,5-trihydroxybenzamidoxime	[no description available]	medium	1	0	benzenetriol
4-ethylcatechol	[no description available]	medium	1	0	catechols
2,3-dihydroxybenzoic acid	[no description available]	medium	1	0	dihydroxybenzoic acid	human xenobiotic metabolite; plant metabolite
protocatechuic acid	[no description available]	medium	2	0	catechols; dihydroxybenzoic acid	antineoplastic agent; EC 1.1.1.25 (shikimate dehydrogenase) inhibitor; EC 1.14.11.2 (procollagen-proline dioxygenase) inhibitor; human xenobiotic metabolite; plant metabolite
guaiacol	[no description available]	medium	2	0	guaiacols	disinfectant; EC 1.1.1.25 (shikimate dehydrogenase) inhibitor; expectorant; plant metabolite
picolinic acid	[no description available]	medium	1	0	pyridinemonocarboxylic acid	human metabolite; MALDI matrix material
quinolinic acid	[no description available]	medium	1	0	pyridinedicarboxylic acid	Escherichia coli metabolite; human metabolite; mouse metabolite; NMDA receptor agonist
1,10-phenanthroline	[no description available]	medium	1	0	phenanthroline	EC 2.7.1.1 (hexokinase) inhibitor; EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor
beta-resorcylic acid	[no description available]	medium	1	0
pyrithione	[no description available]	medium	1	0	monohydroxypyridine; pyridinethione	ionophore
cloxyquin	[no description available]	medium	1	0	organochlorine compound; quinolines
fusaric acid	[no description available]	medium	1	0	aromatic carboxylic acid; pyridines
2,5-dihydroxybenzoic acid	[no description available]	medium	1	0	dihydroxybenzoic acid	EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor; fungal metabolite; human metabolite; MALDI matrix material; mouse metabolite
beta-thujaplicin	[no description available]	medium	1	0	cyclic ketone; enol; monoterpenoid	antibacterial agent; antifungal agent; antineoplastic agent; antiplasmodial drug; plant metabolite
kojic acid	[no description available]	medium	1	0	4-pyranones; enol; primary alcohol	Aspergillus metabolite; EC 1.10.3.1 (catechol oxidase) inhibitor; EC 1.10.3.2 (laccase) inhibitor; EC 1.13.11.24 (quercetin 2,3-dioxygenase) inhibitor; EC 1.14.18.1 (tyrosinase) inhibitor; EC 1.4.3.3 (D-amino-acid oxidase) inhibitor; NF-kappaB inhibitor; skin lightening agent
carbostyril	[no description available]	medium	2	0	monohydroxyquinoline; quinolone	bacterial xenobiotic metabolite
4-toluenesulfonamide	[no description available]	medium	2	0	sulfonamide
3-methylsalicylic acid	[no description available]	medium	1	0	monohydroxybenzoic acid	bacterial xenobiotic metabolite
lawsone	[no description available]	medium	1	0
5-methylsalicylic acid	[no description available]	medium	1	0
quinaldic acid	[no description available]	medium	2	0	quinolinemonocarboxylic acid	human metabolite; Saccharomyces cerevisiae metabolite
2,5-pyridinedicarboxylic acid	[no description available]	medium	1	0	pyridinedicarboxylic acid
maltol	[no description available]	medium	1	0	4-pyranones	metabolite
gamma-resorcylic acid	[no description available]	medium	1	0	dihydroxybenzoic acid	metabolite
dipicolinic acid	[no description available]	medium	1	0	pyridinedicarboxylic acid	bacterial metabolite
tropolone	[no description available]	medium	1	0	alpha-hydroxy ketone; cyclic ketone; enol	bacterial metabolite; fungicide; toxin
1,2-dihydroxynaphthalene	[no description available]	medium	1	0	naphthalenediol	mouse metabolite
8-aminoquinoline	[no description available]	medium	2	0
6-methyluracil	[no description available]	medium	1	0	pyrimidone	metabolite
2-pyrrolecarboxylic acid	[no description available]	medium	1	0	pyrrolecarboxylic acid	plant metabolite
8-hydroxy-2-methylquinoline	[no description available]	medium	1	0	hydroxyquinoline
2-(2'-hydroxyphenyl)benzoxazole	[no description available]	medium	1	0	1,3-benzoxazoles; phenols	geroprotector
3-hydroxypicolinic acid	[no description available]	medium	1	0	monocarboxylic acid; monohydroxypyridine	MALDI matrix material
8-hydroxyquinoline N-oxide	[no description available]	medium	1	0	monohydroxyquinoline; quinoline N-oxide
clopyralid	[no description available]	medium	1	0	organochlorine pesticide; pyridines	herbicide
2-(2-hydroxyphenyl)benzothiazole	[no description available]	medium	1	0	benzothiazoles; phenols	geroprotector
ethyl maltol	[no description available]	medium	1	0	pyranone
2,3-dihydroxypyridine	[no description available]	medium	1	0	dihydroxypyridine
acetylacetone	[no description available]	medium	1	0	beta-diketone
5-fluorosalicylic acid	[no description available]	medium	1	0
2-hydroxypyrimidine	[no description available]	medium	1	0	hydroxypyrimidine	electron donor; Lewis base
allomaltol	[no description available]	medium	1	0
2,2'-dipicolylamine	[no description available]	medium	1	0
8-hydroxy-2-quinolinecarboxylic acid	[no description available]	medium	2	0	quinolines
3-chloro-2,4-pentanedione	[no description available]	medium	1	0
1-methyl-3-hydroxypyridine-2-one	[no description available]	medium	2	0
8-(methylsulfonylamino)quinoline	[no description available]	medium	2	0
1,4,7-triazacyclononane	[no description available]	medium	1	0	azacycloalkane; crown amine; saturated organic heteromonocyclic parent
methylthiouracil	[no description available]	medium	1	0	pyrimidone
4,6-dimethyl-2-thiopyrimidine	[no description available]	medium	1	0
thiouracil	[no description available]	medium	1	0	nucleobase analogue; thiocarbonyl compound	antithyroid drug; metabolite
4-thiouracil	[no description available]	medium	1	0
3-hydroxy-2-methyl-4h-pyran-4-thione	[no description available]	medium	1	0
2,4-diaminohypoxanthine	[no description available]	medium	1	0	hydroxypyrimidine
gamma-aminobutyric acid	[no description available]	medium	2	0	amino acid zwitterion; gamma-amino acid; monocarboxylic acid	human metabolite; neurotransmitter; Saccharomyces cerevisiae metabolite; signalling molecule
pd 153035	[no description available]	medium	1	0	aromatic amine; aromatic ether; bromobenzenes; quinazolines; secondary amino compound	EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; epidermal growth factor receptor antagonist
trifluperidol	[no description available]	medium	1	0	aromatic ketone
nifenalol	[no description available]	medium	1	0	C-nitro compound
2'-deoxyadenosine triphosphate	[no description available]	medium	1	0	2'-deoxyadenosine 5'-phosphate; purine 2'-deoxyribonucleoside 5'-triphosphate	Escherichia coli metabolite; mouse metabolite
thymidine 5'-triphosphate	[no description available]	medium	1	0	pyrimidine 2'-deoxyribonucleoside 5'-triphosphate; thymidine phosphate	Escherichia coli metabolite; mouse metabolite
2'-deoxycytidine 5'-triphosphate	[no description available]	medium	1	0	2'-deoxycytidine phosphate; pyrimidine 2'-deoxyribonucleoside 5'-triphosphate	Escherichia coli metabolite; human metabolite; mouse metabolite
5,6,7,8-tetrahydro-1-naphthol	[no description available]	medium	1	0	tetralins
dmp 323	[no description available]	medium	1	0	diazepanone; ureas	anti-HIV agent; metabolite
estrone 3-methyl ether	[no description available]	medium	1	0
sc 58125	[no description available]	medium	1	0	organofluorine compound; pyrazoles; sulfone	antineoplastic agent; cyclooxygenase 2 inhibitor
bmy 45778	[no description available]	medium	1	0	bisoxazole	partial prostacyclin agonist
exp7711	[no description available]	medium	1	0
bmy 42393	[no description available]	medium	1	0
mk 996	[no description available]	medium	1	0
l 158809	[no description available]	medium	1	0
chaetomellic acid a	[no description available]	medium	1	0
ophiocordin	[no description available]	medium	1	0
upf 596	[no description available]	medium	1	0
way 133537	[no description available]	medium	1	0
dpc 423	[no description available]	medium	1	0
snap 6201	[no description available]	medium	1	0
deoxyguanosine triphosphate	[no description available]	medium	1	0	deoxyguanosine phosphate; guanyl deoxyribonucleotide; purine 2'-deoxyribonucleoside 5'-triphosphate	Arabidopsis thaliana metabolite; Escherichia coli metabolite; human metabolite; mouse metabolite; plant metabolite; Saccharomyces cerevisiae metabolite
guanosine diphosphate	[no description available]	medium	1	0	guanosine 5'-phosphate; purine ribonucleoside 5'-diphosphate	Escherichia coli metabolite; mouse metabolite; uncoupling protein inhibitor
fosinoprilat	[no description available]	medium	1	0	L-proline derivative; phosphinic acids	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor
alafosfalin	[no description available]	medium	1	0
rxp 407	[no description available]	medium	1	0
4-toluic acid	[no description available]	medium	1	0	methylbenzoic acid
benzylamine	[no description available]	medium	1	0	aralkylamine; primary amine	allergen; EC 3.5.5.1 (nitrilase) inhibitor; plant metabolite
taxifolin	[no description available]	medium	1	0	3'-hydroxyflavanones; 4'-hydroxyflavanones; dihydroflavonols; pentahydroxyflavanone; secondary alpha-hydroxy ketone
naringenin	[no description available]	medium	1	0	4'-hydroxyflavanones; trihydroxyflavanone
tangeretin	[no description available]	medium	1	0	pentamethoxyflavone	antineoplastic agent; plant metabolite
5,7-dimethoxyflavone	[no description available]	medium	1	0	dimethoxyflavone	plant metabolite
7,4'-Di-O-methyldaidzein	[no description available]	medium	1	0	methoxyisoflavone
2',6'-dihydroxy-4'-methoxydihydrochalcone	[no description available]	medium	1	0	dihydrochalcones; monomethoxybenzene; polyphenol	antiplasmodial drug; radical scavenger
Angolensin	[no description available]	medium	1	0	ketone
quercetin	[no description available]	medium	2	0	7-hydroxyflavonol; pentahydroxyflavone	antibacterial agent; antineoplastic agent; antioxidant; Aurora kinase inhibitor; chelator; EC 1.10.99.2 [ribosyldihydronicotinamide dehydrogenase (quinone)] inhibitor; geroprotector; phytoestrogen; plant metabolite; protein kinase inhibitor; radical scavenger
formononetin	[no description available]	medium	1	0	4'-methoxyisoflavones; 7-hydroxyisoflavones	phytoestrogen; plant metabolite
apigenin	[no description available]	medium	1	0	trihydroxyflavone	antineoplastic agent; metabolite
luteolin	[no description available]	medium	1	0	3'-hydroxyflavonoid; tetrahydroxyflavone	angiogenesis inhibitor; anti-inflammatory agent; antineoplastic agent; apoptosis inducer; c-Jun N-terminal kinase inhibitor; EC 2.3.1.85 (fatty acid synthase) inhibitor; immunomodulator; nephroprotective agent; plant metabolite; radical scavenger; vascular endothelial growth factor receptor antagonist
baicalein	[no description available]	medium	1	0	trihydroxyflavone	angiogenesis inhibitor; anti-inflammatory agent; antibacterial agent; anticoronaviral agent; antifungal agent; antineoplastic agent; antioxidant; apoptosis inducer; EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor; EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor; EC 4.1.1.17 (ornithine decarboxylase) inhibitor; ferroptosis inhibitor; geroprotector; hormone antagonist; plant metabolite; prostaglandin antagonist; radical scavenger
chrysin	[no description available]	medium	1	0	7-hydroxyflavonol; dihydroxyflavone	anti-inflammatory agent; antineoplastic agent; antioxidant; EC 2.7.11.18 (myosin-light-chain kinase) inhibitor; hepatoprotective agent; plant metabolite
daidzein	[no description available]	medium	1	0	7-hydroxyisoflavones	antineoplastic agent; EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor; EC 3.2.1.20 (alpha-glucosidase) inhibitor; phytoestrogen; plant metabolite
flavokawain b	[no description available]	medium	1	0	chalcones; dimethoxybenzene; phenols	anti-inflammatory agent; antileishmanial agent; antineoplastic agent; apoptosis inducer; metabolite
propyl gallate	[no description available]	medium	1	0	trihydroxybenzoic acid
butylated hydroxyanisole	[no description available]	medium	1	0
thiourea	[no description available]	medium	7	0	one-carbon compound; thioureas; ureas	antioxidant; chromophore
edetic acid	[no description available]	medium	4	0	ethylenediamine derivative; polyamino carboxylic acid; tetracarboxylic acid	anticoagulant; antidote; chelator; copper chelator; geroprotector
su 11248	[no description available]	medium	2	0	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
2-[(4-chlorophenyl)methylthio]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one	[no description available]	medium	1	0	aryl sulfide
4-[[(4-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)thio]methyl]benzoic acid methyl ester	[no description available]	medium	1	0	benzoate ester
alaproclate	[no description available]	medium	1	0	alpha-amino acid ester
alosetron	[no description available]	medium	1	0	imidazoles; pyridoindole	antiemetic; gastrointestinal drug; serotonergic antagonist
ambenonium	[no description available]	medium	1	0	quaternary ammonium ion	EC 3.1.1.8 (cholinesterase) inhibitor
diatrizoic acid	[no description available]	medium	1	0	acetamides; benzoic acids; organoiodine compound	environmental contaminant; radioopaque medium; xenobiotic
p-aminohippuric acid	[no description available]	medium	1	0	N-acylglycine	Daphnia magna metabolite
bendroflumethiazide	[no description available]	medium	1	0	benzothiadiazine; sulfonamide	antihypertensive agent; diuretic
bethanechol	[no description available]	medium	1	0	carbamate ester; quaternary ammonium ion	muscarinic agonist
biperiden	[no description available]	medium	1	0	piperidines; tertiary alcohol; tertiary amino compound	antidote to sarin poisoning; antidyskinesia agent; antiparkinson drug; muscarinic antagonist; parasympatholytic
bisacodyl	[no description available]	medium	1	0	diarylmethane
secbutabarbital	[no description available]	medium	1	0	barbiturates
candesartan	[no description available]	medium	1	0	benzimidazolecarboxylic acid; biphenylyltetrazole	angiotensin receptor antagonist; antihypertensive agent; environmental contaminant; xenobiotic
carbinoxamine	[no description available]	medium	1	0	monochlorobenzenes; pyridines; tertiary amino compound	anti-allergic agent; antiparkinson drug; H1-receptor antagonist; muscarinic antagonist
chlorcyclizine	[no description available]	medium	1	0	diarylmethane
chlorothiazide	[no description available]	medium	1	0	benzothiadiazine	antihypertensive agent; diuretic
cilostazol	[no description available]	medium	1	0	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	0	1,4-benzodiazepinone; monochlorobenzenes	anticonvulsant; anxiolytic drug; GABA modulator
cyclofenil	[no description available]	medium	1	0	organic molecular entity
dicyclomine	[no description available]	medium	1	0	carboxylic ester; tertiary amine	antispasmodic drug; muscarinic antagonist; parasympatholytic
pentetic acid	[no description available]	medium	2	0	pentacarboxylic acid	copper chelator
donepezil	[no description available]	medium	1	0	aromatic ether; indanones; piperidines; racemate	EC 3.1.1.7 (acetylcholinesterase) inhibitor; EC 3.1.1.8 (cholinesterase) inhibitor; nootropic agent
doxapram	[no description available]	medium	1	0	morpholines; pyrrolidin-2-ones	central nervous system stimulant
doxylamine	[no description available]	medium	1	0	pyridines; tertiary amine	anti-allergic agent; antiemetic; antitussive; cholinergic antagonist; H1-receptor antagonist; histamine antagonist; sedative
dyphylline	[no description available]	medium	1	0	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	0	phenols; quaternary ammonium ion	antidote; diagnostic agent; EC 3.1.1.8 (cholinesterase) inhibitor
ethotoin	[no description available]	medium	1	0	imidazolidine-2,4-dione	anticonvulsant
fenoldopam	[no description available]	medium	1	0	benzazepine	alpha-adrenergic agonist; antihypertensive agent; dopamine agonist; dopaminergic antagonist; vasodilator agent
fenoprofen	[no description available]	medium	1	0	monocarboxylic acid	antipyretic; cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor; drug allergen; non-narcotic analgesic; non-steroidal anti-inflammatory drug
fipexide	[no description available]	medium	1	0	benzodioxoles
flavoxate	[no description available]	medium	1	0	carboxylic ester; flavones; piperidines; tertiary amino compound	antispasmodic drug; muscarinic antagonist; parasympatholytic
fluorescite	[no description available]	medium	1	0	benzoic acids; cyclic ketone; hydroxy monocarboxylic acid; organic heterotricyclic compound; phenols; xanthene dye	fluorescent dye; radioopaque medium
flurazepam	[no description available]	medium	1	0	1,4-benzodiazepinone; monofluorobenzenes; organochlorine compound; tertiary amino compound	anticonvulsant; anxiolytic drug; GABAA receptor agonist; sedative
2-cyclopentyl-2-hydroxy-2-phenylacetic acid (1,1-dimethyl-3-pyrrolidin-1-iumyl) ester	[no description available]	medium	1	0	benzenes
guaifenesin	[no description available]	medium	1	0	methoxybenzenes
guanidine	[no description available]	medium	1	0	carboxamidine; guanidines; one-carbon compound
hydroflumethiazide	[no description available]	medium	1	0	benzothiadiazine; thiazide	antihypertensive agent; diuretic
hydroxychloroquine	[no description available]	medium	1	0	aminoquinoline; organochlorine compound; primary alcohol; secondary amino compound; tertiary amino compound	anticoronaviral agent; antimalarial; antirheumatic drug; dermatologic drug
isocarboxazid	[no description available]	medium	1	0	benzenes
letrozole	[no description available]	medium	1	0	nitrile; triazoles	antineoplastic agent; EC 1.14.14.14 (aromatase) inhibitor
mecamylamine	[no description available]	medium	1	0	primary aliphatic amine
memantine	[no description available]	medium	1	0	adamantanes; primary aliphatic amine	antidepressant; antiparkinson drug; dopaminergic agent; neuroprotective agent; NMDA receptor antagonist
mepenzolate	[no description available]	medium	1	0	diarylmethane
mesoridazine	[no description available]	medium	1	0	phenothiazines; sulfoxide; tertiary amino compound	dopaminergic antagonist; first generation antipsychotic
metaproterenol	[no description available]	medium	1	0	aralkylamino compound; phenylethanolamines; resorcinols; secondary alcohol; secondary amino compound
methocarbamol	[no description available]	medium	1	0	aromatic ether; carbamate ester; secondary alcohol
methyclothiazide	[no description available]	medium	1	0	benzothiadiazine
metolazone	[no description available]	medium	1	0	organochlorine compound; quinazolines; sulfonamide	antihypertensive agent; diuretic; ion transport inhibitor
milrinone	[no description available]	medium	1	0	bipyridines; nitrile; pyridone	cardiotonic drug; EC 3.1.4.17 (3',5'-cyclic-nucleotide phosphodiesterase) inhibitor; platelet aggregation inhibitor; vasodilator agent
nadolol	[no description available]	medium	1	0	tetralins
naratriptan	[no description available]	medium	1	0	heteroarylpiperidine; sulfonamide; tryptamines	serotonergic agonist; vasoconstrictor agent
oxybutynin	[no description available]	medium	1	0	acetylenic compound; carboxylic ester; racemate; tertiary alcohol; tertiary amino compound	antispasmodic drug; calcium channel blocker; local anaesthetic; muscarinic antagonist; muscle relaxant; parasympatholytic
perhexiline	[no description available]	medium	1	0	piperidines	cardiovascular drug
4-phenylbutyric acid	[no description available]	medium	1	0	monocarboxylic acid	antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor; prodrug
pioglitazone	[no description available]	medium	1	0	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
polythiazide	[no description available]	medium	1	0	benzothiadiazine
duodote	[no description available]	medium	1	0	pyridinium ion	antidote to organophosphate poisoning; antidote to sarin poisoning; cholinergic drug; cholinesterase reactivator
procyclidine	[no description available]	medium	1	0	pyrrolidines; tertiary alcohol	antidyskinesia agent; antiparkinson drug; muscarinic antagonist
propantheline	[no description available]	medium	1	0	xanthenes
protriptyline	[no description available]	medium	1	0	carbotricyclic compound	antidepressant
pyridostigmine	[no description available]	medium	1	0	pyridinium ion
quetiapine	[no description available]	medium	1	0	dibenzothiazepine; N-alkylpiperazine; N-arylpiperazine	adrenergic antagonist; dopaminergic antagonist; histamine antagonist; second generation antipsychotic; serotonergic antagonist
raloxifene	[no description available]	medium	1	0	1-benzothiophenes; aromatic ketone; N-oxyethylpiperidine; phenols	bone density conservation agent; estrogen antagonist; estrogen receptor modulator
rizatriptan	[no description available]	medium	1	0	tryptamines	anti-inflammatory drug; serotonergic agonist; vasoconstrictor agent
ropinirole	[no description available]	medium	1	0	indolones; tertiary amine	antidyskinesia agent; antiparkinson drug; central nervous system drug; dopamine agonist
salicylsalicylic acid	[no description available]	medium	1	0	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	0	barbiturates	anaesthesia adjuvant; GABA modulator; sedative
imatinib	[no description available]	medium	1	0	aromatic amine; benzamides; N-methylpiperazine; pyridines; pyrimidines	antineoplastic agent; apoptosis inducer; tyrosine kinase inhibitor
succinylcholine	[no description available]	medium	1	0	quaternary ammonium ion; succinate ester	drug allergen; muscle relaxant; neuromuscular agent
sulfathiazole	[no description available]	medium	1	0	1,3-thiazoles; substituted aniline; sulfonamide antibiotic; sulfonamide	antiinfective agent; drug allergen; EC 2.5.1.15 (dihydropteroate synthase) inhibitor; environmental contaminant; xenobiotic
tinidazole	[no description available]	medium	1	0	imidazoles	antiamoebic agent; antibacterial drug; antiparasitic agent; antiprotozoal drug
tolmetin	[no description available]	medium	1	0	aromatic ketone; monocarboxylic acid; pyrroles	EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-steroidal anti-inflammatory drug
trihexyphenidyl	[no description available]	medium	1	0	amine
trimethobenzamide	[no description available]	medium	1	0	benzamides; tertiary amino compound	antiemetic
tyramine	[no description available]	medium	1	0	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	0	aminopyridine; indolecarboxamide; N-acylpiperazine; sulfonamide	antiviral drug; HIV-1 reverse transcriptase inhibitor
zaleplon	[no description available]	medium	1	0	nitrile; pyrazolopyrimidine	anticonvulsant; anxiolytic drug; central nervous system depressant; sedative
zonisamide	[no description available]	medium	1	0	1,2-benzoxazoles; sulfonamide	anticonvulsant; antioxidant; central nervous system drug; protective agent; T-type calcium channel blocker
cysteine	[no description available]	medium	1	0	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
cysteamine	[no description available]	medium	2	0	amine; thiol	geroprotector; human metabolite; mouse metabolite; radiation protective agent
acetylcholine chloride	[no description available]	medium	1	0	quaternary ammonium salt
mepazine	[no description available]	medium	1	0	phenothiazines
cloxacillin	[no description available]	medium	1	0	penicillin allergen; penicillin; semisynthetic derivative	antibacterial agent; antibacterial drug
calcium acetate	[no description available]	medium	1	0	calcium salt	chelator
mebanazine	[no description available]	medium	1	0	benzenes
oxacillin	[no description available]	medium	1	0	penicillin	antibacterial agent; antibacterial drug
cycloserine	[no description available]	medium	1	0	4-amino-1,2-oxazolidin-3-one; organonitrogen heterocyclic antibiotic; organooxygen heterocyclic antibiotic; zwitterion	antiinfective agent; antimetabolite; antitubercular agent; metabolite; NMDA receptor agonist
perflutren	[no description available]	medium	1	0	fluoroalkane; fluorocarbon
fluoxymesterone	[no description available]	medium	1	0	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	0	organic molecular entity
tromethamine	[no description available]	medium	1	0	primary amino compound; triol	buffer
brompheniramine	[no description available]	medium	1	0	organobromine compound; pyridines	anti-allergic agent; H1-receptor antagonist
penicillin v	[no description available]	medium	1	0	penicillin allergen; penicillin
diethylpropion	[no description available]	medium	1	0	aromatic ketone; tertiary amine	appetite depressant
benzonatate	[no description available]	medium	1	0	benzoate ester; secondary amino compound; substituted aniline	anaesthetic; antitussive
methylergonovine	[no description available]	medium	1	0	ergoline alkaloid
galantamine	[no description available]	medium	1	0	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
4-hydroxybutyric acid	[no description available]	medium	1	0	4-hydroxy monocarboxylic acid; hydroxybutyric acid	general anaesthetic; GHB receptor agonist; neurotoxin; sedative
dimenhydrinate	[no description available]	medium	1	0	diarylmethane
sulfanilylurea	[no description available]	medium	1	0	benzenes; sulfonamide
pamabrom	[no description available]	medium	1	0
diphenoxylate	[no description available]	medium	1	0	ethyl ester; nitrile; piperidinecarboxylate ester; tertiary amine	antidiarrhoeal drug
ibufenac	[no description available]	medium	1	0	monocarboxylic acid	EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; hepatotoxic agent; non-narcotic analgesic; non-steroidal anti-inflammatory drug
metaxalone	[no description available]	medium	1	0	aromatic ether
spectinomycin	[no description available]	medium	1	0	cyclic acetal; cyclic hemiketal; cyclic ketone; pyranobenzodioxin; secondary alcohol; secondary amino compound	antibacterial drug; antimicrobial agent; bacterial metabolite
dexbrompheniramine	[no description available]	medium	1	0	brompheniramine	anti-allergic agent; H1-receptor antagonist
dicloxacillin	[no description available]	medium	1	0	dichlorobenzene; penicillin	antibacterial drug
megestrol	[no description available]	medium	1	0	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	0	penicillin allergen; penicillin	antibacterial drug
clomacran	[no description available]	medium	1	0	acridines
methenamine hippurate	[no description available]	medium	1	0	N-acylglycine
sodium thiosulfate	[no description available]	medium	1	0	inorganic sodium salt	antidote to cyanide poisoning; antifungal drug; nephroprotective agent
clemastine	[no description available]	medium	1	0	monochlorobenzenes; N-alkylpyrrolidine	anti-allergic agent; antipruritic drug; H1-receptor antagonist; muscarinic antagonist
fenclozic acid	[no description available]	medium	1	0
laxagetten 4,4'-diacetoxydiphenylpyridylemethane	[no description available]	medium	1	0
fludarabine phosphate	[no description available]	medium	1	0	nucleoside analogue; organofluorine compound; purine arabinonucleoside monophosphate	antimetabolite; antineoplastic agent; antiviral agent; DNA synthesis inhibitor; immunosuppressive agent; prodrug
alclofenac	[no description available]	medium	1	0	aromatic ether; monocarboxylic acid; monochlorobenzenes	drug allergen; non-narcotic analgesic; non-steroidal anti-inflammatory drug
fludrocortisone	[no description available]	medium	1	0	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
clometacin	[no description available]	medium	1	0	N-acylindole
carbidopa	[no description available]	medium	1	0	catechols; hydrazines; monocarboxylic acid	antiparkinson drug; dopaminergic agent; EC 4.1.1.28 (aromatic-L-amino-acid decarboxylase) inhibitor
cephradine	[no description available]	medium	1	0	beta-lactam antibiotic allergen; cephalosporin	antibacterial drug
vecuronium	[no description available]	medium	1	0	acetate ester; androstane; quaternary ammonium ion	drug allergen; muscle relaxant; neuromuscular agent; nicotinic antagonist
exifone	[no description available]	medium	1	0	benzophenones
mefloquine	[no description available]	medium	1	0	[2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol	antimalarial
nitazoxanide	[no description available]	medium	1	0	benzamides; carboxylic ester
acarbose	[no description available]	medium	1	0	tetrasaccharide derivative	EC 3.2.1.1 (alpha-amylase) inhibitor; EC 3.2.1.20 (alpha-glucosidase) inhibitor; geroprotector; hypoglycemic agent
fialuridine	[no description available]	medium	1	0
haloperidol decanoate	[no description available]	medium	1	0	organic molecular entity
tolrestat	[no description available]	medium	1	0	naphthalenes	EC 1.1.1.21 (aldehyde reductase) inhibitor
balsalazide	[no description available]	medium	1	0
atomoxetine	[no description available]	medium	1	0	aromatic ether; secondary amino compound; toluenes	adrenergic uptake inhibitor; antidepressant; environmental contaminant; xenobiotic
alpidem	[no description available]	medium	1	0	imidazoles
ranolazine	[no description available]	medium	1	0	aromatic amide; monocarboxylic acid amide; monomethoxybenzene; N-alkylpiperazine; secondary alcohol
adefovir	[no description available]	medium	1	0	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	0	17-oxo steroid; 3-oxo-Delta(1),Delta(4)-steroid	antineoplastic agent; EC 1.14.14.14 (aromatase) inhibitor; environmental contaminant; xenobiotic
tiagabine	[no description available]	medium	1	0	beta-amino acid; piperidinemonocarboxylic acid; tertiary amino compound; thiophenes	anticonvulsant; GABA reuptake inhibitor
aripiprazole	[no description available]	medium	1	0	aromatic ether; delta-lactam; dichlorobenzene; N-alkylpiperazine; N-arylpiperazine; quinolone	drug metabolite; H1-receptor antagonist; second generation antipsychotic; serotonergic agonist
ziprasidone	[no description available]	medium	1	0	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	0	oxazolidinone; tryptamines	anti-inflammatory drug; serotonergic agonist; vasoconstrictor agent
emtricitabine	[no description available]	medium	1	0	monothioacetal; nucleoside analogue; organofluorine compound; pyrimidone	antiviral drug; HIV-1 reverse transcriptase inhibitor
tasosartan	[no description available]	medium	1	0	biphenyls
tiludronic acid	[no description available]	medium	1	0	organochlorine compound
tirofiban	[no description available]	medium	1	0	L-tyrosine derivative; piperidines; sulfonamide	anticoagulant; fibrin modulating drug; platelet glycoprotein-IIb/IIIa receptor antagonist
fenofibric acid	[no description available]	medium	1	0	aromatic ketone; chlorobenzophenone; monocarboxylic acid	drug metabolite; marine xenobiotic metabolite
plerixafor	[no description available]	medium	1	0	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
oseltamivir	[no description available]	medium	1	0	acetamides; amino acid ester; cyclohexenecarboxylate ester; primary amino compound	antiviral drug; EC 3.2.1.18 (exo-alpha-sialidase) inhibitor; environmental contaminant; prodrug; xenobiotic
histamine phosphate	[no description available]	medium	1	0	phosphate salt	histamine agonist
tilbroquinol	[no description available]	medium	1	0	organohalogen compound; quinolines
ebrotidine	[no description available]	medium	1	0	sulfonamide
repaglinide	[no description available]	medium	1	0	piperidines
acamprosate	[no description available]	medium	1	0	acetamides; organosulfonic acid	environmental contaminant; neurotransmitter agent; xenobiotic
isaxonine	[no description available]	medium	1	0	aminopyrimidine
nebivolol	[no description available]	medium	1	0	chromanes; diol; organofluorine compound; secondary alcohol; secondary amino compound
uk 68798	[no description available]	medium	1	0	aromatic ether; sulfonamide; tertiary amino compound	anti-arrhythmia drug; potassium channel blocker
hp 873	[no description available]	medium	1	0	1,2-benzoxazoles; aromatic ether; aromatic ketone; methyl ketone; monoamine; organofluorine compound; piperidines; tertiary amino compound	dopaminergic antagonist; second generation antipsychotic; serotonergic antagonist
fenoxypropazine	[no description available]	medium	1	0	aromatic ether
nitrefazole	[no description available]	medium	1	0	imidazoles
doripenem	[no description available]	medium	1	0	carbapenems
rivastigmine	[no description available]	medium	1	0	carbamate ester; tertiary amino compound	cholinergic drug; EC 3.1.1.8 (cholinesterase) inhibitor; neuroprotective agent
frovatriptan	[no description available]	medium	1	0	carbazoles
eletriptan	[no description available]	medium	1	0	indoles; N-alkylpyrrolidine; sulfone	non-steroidal anti-inflammatory drug; serotonergic agonist; vasoconstrictor agent
bexarotene	[no description available]	medium	1	0	benzoic acids; naphthalenes; retinoid	antineoplastic agent
mci 9038	[no description available]	medium	1	0	peptide
fulvestrant	[no description available]	medium	1	0	17beta-hydroxy steroid; 3-hydroxy steroid; organofluorine compound; sulfoxide	antineoplastic agent; estrogen antagonist; estrogen receptor antagonist
tadalafil	[no description available]	medium	1	0	benzodioxoles; pyrazinopyridoindole	EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor; vasodilator agent
paliperidone	[no description available]	medium	1	0	1,2-benzoxazoles; heteroarylpiperidine; organofluorine compound; pyridopyrimidine; secondary alcohol
pramipexole	[no description available]	medium	1	0	benzothiazoles; diamine	antidyskinesia agent; antiparkinson drug; dopamine agonist; radical scavenger
valdecoxib	[no description available]	medium	1	0	isoxazoles; sulfonamide	antipyretic; antirheumatic drug; cyclooxygenase 2 inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug
almotriptan	[no description available]	medium	1	0	indoles; sulfonamide; tertiary amine	non-steroidal anti-inflammatory drug; serotonergic agonist; vasoconstrictor agent
desloratadine	[no description available]	medium	1	0	benzocycloheptapyridine	anti-allergic agent; cholinergic antagonist; drug metabolite; H1-receptor antagonist
desvenlafaxine	[no description available]	medium	1	0	cyclohexanols; phenols; tertiary amino compound	antidepressant; drug metabolite; marine xenobiotic metabolite
tamsulosin	[no description available]	medium	1	0	5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide	alpha-adrenergic antagonist; antineoplastic agent
rufinamide	[no description available]	medium	1	0	aromatic amide; heteroarene
dexpanthenol	[no description available]	medium	1	0	amino alcohol; monocarboxylic acid amide	cholinergic drug; provitamin
fosamprenavir	[no description available]	medium	1	0	sulfonamide	prodrug
febuxostat	[no description available]	medium	1	0	1,3-thiazolemonocarboxylic acid; aromatic ether; nitrile	EC 1.17.3.2 (xanthine oxidase) inhibitor
escitalopram	[no description available]	medium	1	0	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	0	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	0	secondary alpha-hydroxy ketone; tetracyclic diterpenoid	antimalarial; antineoplastic agent; photosensitizing agent
ertapenem	[no description available]	medium	1	0	carbapenemcarboxylic acid; pyrrolidinecarboxamide	antibacterial drug
cox 189	[no description available]	medium	1	0	amino acid; monocarboxylic acid; organochlorine compound; organofluorine compound; secondary amino compound	cyclooxygenase 2 inhibitor; non-steroidal anti-inflammatory drug
conivaptan	[no description available]	medium	1	0	benzazepine	aquaretic; vasopressin receptor antagonist
pralnacasan	[no description available]	medium	1	0
clevidipine	[no description available]	medium	1	0	dihydropyridine
solifenacin	[no description available]	medium	1	0	isoquinolines
dexmethylphenidate	[no description available]	medium	1	0	methyl phenyl(piperidin-2-yl)acetate	adrenergic agent
cinacalcet	[no description available]	medium	1	0	(trifluoromethyl)benzenes; naphthalenes; secondary amino compound	calcimimetic; P450 inhibitor
lubiprostone	[no description available]	medium	1	0
telbivudine	[no description available]	medium	1	0	pyrimidine 2'-deoxyribonucleoside	antiviral drug; EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor
anidulafungin	[no description available]	medium	1	0	antibiotic antifungal drug; azamacrocycle; echinocandin; heterodetic cyclic peptide; semisynthetic derivative
17 alpha-hydroxyprogesterone caproate	[no description available]	medium	1	0	corticosteroid hormone
varenicline	[no description available]	medium	1	0
fiduxosin	[no description available]	medium	1	0
erlotinib	[no description available]	medium	1	0	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	0	aminopyrimidine; aromatic ether; dinitrile; organobromine compound	antiviral agent; HIV-1 reverse transcriptase inhibitor
dronedarone	[no description available]	medium	1	0	1-benzofurans; aromatic ether; aromatic ketone; sulfonamide; tertiary amino compound	anti-arrhythmia drug; environmental contaminant; xenobiotic
ramelteon	[no description available]	medium	1	0	indanes
lapatinib	[no description available]	medium	1	0	furans; organochlorine compound; organofluorine compound; quinazolines	antineoplastic agent; tyrosine kinase inhibitor
darunavir	[no description available]	medium	1	0	carbamate ester; furofuran; sulfonamide	antiviral drug; HIV protease inhibitor
tolvaptan	[no description available]	medium	1	0	benzazepine; benzenedicarboxamide	aquaretic; vasopressin receptor antagonist
sorafenib	[no description available]	medium	1	0	(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	0	aromatic amine; dicarboximide; isoindoles; piperidones	angiogenesis inhibitor; antineoplastic agent; immunomodulator
regadenoson	[no description available]	medium	1	0	purine nucleoside
lacosamide	[no description available]	medium	1	0	N-acyl-amino acid
vincaleukoblastine	[no description available]	medium	1	0	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
pancuronium	[no description available]	medium	1	0	acetate ester; steroid ester	cholinergic antagonist; muscle relaxant; nicotinic antagonist
abacavir	[no description available]	medium	1	0	2,6-diaminopurines	antiviral drug; drug allergen; HIV-1 reverse transcriptase inhibitor
miglitol	[no description available]	medium	1	0	piperidines
linezolid	[no description available]	medium	1	0	acetamides; morpholines; organofluorine compound; oxazolidinone	antibacterial drug; protein synthesis inhibitor
clindamycin phosphate	[no description available]	medium	1	0
eplerenone	[no description available]	medium	1	0	3-oxo-Delta(4) steroid; epoxy steroid; gamma-lactone; methyl ester; organic heteropentacyclic compound; oxaspiro compound; steroid acid ester	aldosterone antagonist; antihypertensive agent
darifenacin	[no description available]	medium	1	0	1-benzofurans; monocarboxylic acid amide; pyrrolidines	antispasmodic drug; muscarinic antagonist
octreotide	[no description available]	medium	1	0
eptifibatide	[no description available]	medium	1	0	homodetic cyclic peptide; macrocycle; organic disulfide	anticoagulant; platelet aggregation inhibitor
posaconazole	[no description available]	medium	1	0	aromatic ether; conazole antifungal drug; N-arylpiperazine; organofluorine compound; oxolanes; triazole antifungal drug; triazoles	trypanocidal drug
arsenic trioxide	[no description available]	medium	1	0	arsenic oxide	antineoplastic agent; insecticide
sr 90107	[no description available]	medium	1	0
meglumine iodipamide	[no description available]	medium	1	0	organoammonium salt	radioopaque medium
thyrotropin-releasing hormone	[no description available]	medium	1	0	peptide hormone; tripeptide	human metabolite
arginine vasopressin	[no description available]	medium	2	0	vasopressin	cardiovascular drug; hematologic agent; mitogen
s 1033	[no description available]	medium	1	0	(trifluoromethyl)benzenes; imidazoles; pyridines; pyrimidines; secondary amino compound; secondary carboxamide	anticoronaviral agent; antineoplastic agent; tyrosine kinase inhibitor
pyrantel	[no description available]	medium	1	0	1,4,5,6-tetrahydropyrimidines; carboxamidine; thiophenes	antinematodal drug
eszopiclone	[no description available]	medium	1	0	zopiclone	central nervous system depressant; sedative
cancidas	[no description available]	medium	1	0
lincomycin	[no description available]	medium	1	0	carbohydrate-containing antibiotic; L-proline derivative; monocarboxylic acid amide; pyrrolidinecarboxamide; S-glycosyl compound	antimicrobial agent; bacterial metabolite
ranitidine	[no description available]	medium	1	0	C-nitro compound; furans; organic sulfide; tertiary amino compound	anti-ulcer drug; drug allergen; environmental contaminant; H2-receptor antagonist; xenobiotic
aplaviroc	[no description available]	medium	1	0
maraviroc	[no description available]	medium	1	0	tropane alkaloid
nelarabine	[no description available]	medium	1	0	beta-D-arabinoside; monosaccharide derivative; purine nucleoside	antineoplastic agent; DNA synthesis inhibitor; prodrug
dermatan sulfate	[no description available]	medium	1	0	amino disaccharide; glycosylgalactose derivative; iduronic acids; oligosaccharide sulfate
dolasetron	[no description available]	medium	1	0	indolyl carboxylic acid
fospropofol	[no description available]	medium	1	0	alkylbenzene
rasagiline	[no description available]	medium	1	0	indanes; secondary amine; terminal acetylenic compound	EC 1.4.3.4 (monoamine oxidase) inhibitor; neuroprotective agent
dasatinib	[no description available]	medium	1	0	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	0	triazolopyrazine; trifluorobenzene	EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor; environmental contaminant; hypoglycemic agent; serine proteinase inhibitor; xenobiotic
vitamin d 2	[no description available]	medium	1	0	hydroxy seco-steroid; seco-ergostane; vitamin D	bone density conservation agent; nutraceutical; plant metabolite; rodenticide
eprosartan	[no description available]	medium	1	0	dicarboxylic acid; imidazoles; thiophenes	angiotensin receptor antagonist; antihypertensive agent; environmental contaminant; xenobiotic
mivacurium	[no description available]	medium	1	0	isoquinolines
hemabate	[no description available]	medium	1	0
paricalcitol	[no description available]	medium	1	0	hydroxy seco-steroid; seco-cholestane	antiparathyroid drug
indocyanine green	[no description available]	medium	1	0	1,1-diunsubstituted alkanesulfonate; benzoindole; cyanine dye
ethamolin	[no description available]	medium	1	0	long-chain fatty acid
estropipate	[no description available]	medium	1	0	piperazinium salt; steroid sulfate
nabilone	[no description available]	medium	1	0
oxycodone	[no description available]	medium	1	0	organic heteropentacyclic compound; semisynthetic derivative	antitussive; mu-opioid receptor agonist; opioid analgesic
vitamin k 1	[no description available]	medium	1	0	phylloquinones; vitamin K	cofactor; human metabolite; plant metabolite
trospium chloride	[no description available]	medium	1	0
benzphetamine	[no description available]	medium	1	0	amphetamines; tertiary amine	adrenergic uptake inhibitor; appetite depressant; dopamine uptake inhibitor; sympathomimetic agent
deamino arginine vasopressin	[no description available]	medium	1	0	heterodetic cyclic peptide	diagnostic agent; renal agent; vasopressin receptor agonist
dexmedetomidine	[no description available]	medium	1	0	medetomidine	alpha-adrenergic agonist; analgesic; non-narcotic analgesic; sedative
goserelin	[no description available]	medium	1	0	organic molecular entity
nateglinide	[no description available]	medium	1	0	phenylalanine derivative
silodosin	[no description available]	medium	1	0	indolecarboxamide
levorphanol	[no description available]	medium	1	0	morphinane alkaloid
verteporfin	[no description available]	medium	1	0
zimeldine	[no description available]	medium	1	0	styrenes
trientine hydrochloride	[no description available]	medium	1	0
n-methylscopolamine bromide	[no description available]	medium	1	0
pafuramidine	[no description available]	medium	1	0
pregabalin	[no description available]	medium	1	0	gamma-amino acid	anticonvulsant; calcium channel blocker
alvimopan anhydrous	[no description available]	medium	1	0	peptide
aliskiren	[no description available]	medium	1	0	monocarboxylic acid amide; monomethoxybenzene	antihypertensive agent
palonosetron	[no description available]	medium	1	0	azabicycloalkane; delta-lactam; organic heterotricyclic compound	antiemetic; serotonergic antagonist
rifaximin	[no description available]	medium	1	0	acetate ester; cyclic ketal; lactam; macrocycle; organic heterohexacyclic compound; rifamycins; semisynthetic derivative	antimicrobial agent; gastrointestinal drug; orphan drug
everolimus	[no description available]	medium	1	0	cyclic acetal; cyclic ketone; ether; macrolide lactam; primary alcohol; secondary alcohol	anticoronaviral agent; antineoplastic agent; geroprotector; immunosuppressive agent; mTOR inhibitor
cefdinir	[no description available]	medium	1	0	cephalosporin; ketoxime	antibacterial drug
etonogestrel	[no description available]	medium	1	0	17beta-hydroxy steroid; 3-oxo-Delta(4) steroid; terminal acetylenic compound	contraceptive drug; female contraceptive drug; progestin
temsirolimus	[no description available]	medium	1	0	macrolide lactam
dutasteride	[no description available]	medium	1	0	(trifluoromethyl)benzenes; aza-steroid; delta-lactam	antihyperplasia drug; EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor
bibx 1382bs	[no description available]	medium	1	0	substituted aniline
fesoterodine	[no description available]	medium	1	0	diarylmethane
gemifloxacin	[no description available]	medium	1	0	1,8-naphthyridine derivative; fluoroquinolone antibiotic; monocarboxylic acid; quinolone antibiotic	antibacterial drug; antimicrobial agent; topoisomerase IV inhibitor
dexlansoprazole	[no description available]	medium	1	0	benzimidazoles; sulfoxide
armodafinil	[no description available]	medium	1	0	2-[(diphenylmethyl)sulfinyl]acetamide	central nervous system stimulant; eugeroic
sincalide	[no description available]	medium	1	0	oligopeptide
tapentadol	[no description available]	medium	1	0	alkylbenzene
cefditoren	[no description available]	medium	1	0	carboxylic acid; cephalosporin	antibacterial drug
pazopanib	[no description available]	medium	1	0	aminopyrimidine; indazoles; sulfonamide	angiogenesis modulating agent; antineoplastic agent; tyrosine kinase inhibitor; vascular endothelial growth factor receptor antagonist
prasugrel hydrochloride	[no description available]	medium	1	0
bms 477118	[no description available]	medium	1	0	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	0	acetamides
scopolamine hydrobromide	[no description available]	medium	1	0
bivalirudin	[no description available]	medium	1	0	polypeptide	anticoagulant; EC 3.4.21.5 (thrombin) inhibitor
enfuvirtide	[no description available]	medium	1	0
ganirelix	[no description available]	medium	1	0	polypeptide
teriparatide	[no description available]	medium	1	0	polypeptide
salmon calcitonin	[no description available]	medium	1	0	heterodetic cyclic peptide; peptide hormone; polypeptide	bone density conservation agent; metabolite
ly-146032	[no description available]	medium	1	0	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	0	polypeptide
exenatide	[no description available]	medium	1	0
sodium lactate	[no description available]	medium	1	0	lactate salt; organic sodium salt	food acidity regulator; food preservative
sodium iothalamate	[no description available]	medium	1	0
cetrorelix	[no description available]	medium	1	0	oligopeptide	antineoplastic agent; GnRH antagonist
raltegravir	[no description available]	medium	1	0	1,2,4-oxadiazole; dicarboxylic acid amide; hydroxypyrimidine; monofluorobenzenes; pyrimidone; secondary carboxamide	antiviral drug; HIV-1 integrase inhibitor
demeclocycline	[no description available]	medium	1	0
tipranavir	[no description available]	medium	1	0	sulfonamide	antiviral drug; HIV protease inhibitor
tigecycline	[no description available]	medium	1	0
fertinex	[no description available]	medium	1	0
vardenafil	[no description available]	medium	1	0	imidazotriazine; N-alkylpiperazine; N-sulfonylpiperazine	EC 3.1.4.* (phosphoric diester hydrolase) inhibitor; vasodilator agent
citrovorum factor	[no description available]	medium	1	0	tetrahydrofolic acid
rifapentine	[no description available]	medium	1	0	N-alkylpiperazine; N-iminopiperazine; rifamycins	antitubercular agent; leprostatic drug
bl 4162a	[no description available]	medium	1	0	imidazoquinazoline	anticoagulant; antifibrinolytic drug; cardiovascular drug; platelet aggregation inhibitor
tegaserod	[no description available]	medium	1	0	carboxamidine; guanidines; hydrazines; indoles	gastrointestinal drug; serotonergic agonist
pemetrexed	[no description available]	medium	1	0	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	0	L-valyl ester; purines	antiviral drug; prodrug
aprepitant	[no description available]	medium	1	0	(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	0	(trifluoromethyl)benzenes; cyclic acetal; morpholines; phosphoramide; triazoles	antiemetic; neurokinin-1 receptor antagonist; prodrug
levomefolate calcium	[no description available]	medium	1	0	organic calcium salt	antidepressant
ebselen	[no description available]	medium	1	0	benzoselenazole	anti-inflammatory drug; antibacterial agent; anticoronaviral agent; antifungal agent; antineoplastic agent; antioxidant; apoptosis inducer; EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor; EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor; EC 1.3.1.8 [acyl-CoA dehydrogenase (NADP(+))] inhibitor; EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor; EC 2.5.1.7 (UDP-N-acetylglucosamine 1-carboxyvinyltransferase) inhibitor; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; EC 3.1.3.25 (inositol-phosphate phosphatase) inhibitor; EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor; EC 3.5.4.1 (cytosine deaminase) inhibitor; EC 5.1.3.2 (UDP-glucose 4-epimerase) inhibitor; enzyme mimic; ferroptosis inhibitor; genotoxin; hepatoprotective agent; neuroprotective agent; radical scavenger
bis(2-(n-phenylcarboxamido)phenyl)diselenide	[no description available]	medium	1	0
2-butynedioic acid	[no description available]	medium	1	0	acetylenic compound; C4-dicarboxylic acid
propiolic acid	[no description available]	medium	1	0	acetylenic fatty acid; alpha,beta-unsaturated monocarboxylic acid; monounsaturated fatty acid; short-chain fatty acid; terminal acetylenic compound	xenobiotic metabolite
acetylenedicarboxylic acid dimethyl ester	[no description available]	medium	1	0
cyclopentenone	[no description available]	medium	1	0	alicyclic ketone; enone	Hsp70 inducer
2-cyclohexen-1-one	[no description available]	medium	1	0	cyclohexenone
2-butynoic acid	[no description available]	medium	1	0
phenylpropiolic acid	[no description available]	medium	1	0	acetylenic compound; alpha,beta-unsaturated monocarboxylic acid; benzenes
ethyl 2-butynoate	[no description available]	medium	1	0
ethylphenylpropiolate	[no description available]	medium	1	0
aconitic acid	[no description available]	medium	1	0	aconitic acid	fundamental metabolite
maleic acid	[no description available]	medium	1	0	butenedioic acid	algal metabolite; mouse metabolite; plant metabolite
e-z cinnamic acid	[no description available]	medium	1	0	cinnamic acid	plant metabolite
fumaric acid	[no description available]	medium	1	0	butenedioic acid	food acidity regulator; fundamental metabolite; geroprotector
dimethyl fumarate	[no description available]	medium	1	0	diester; enoate ester; methyl ester	antipsoriatic; immunomodulator
ethyl cinnamate	[no description available]	medium	1	0	alkyl cinnamate; ethyl ester
diethyl fumarate	[no description available]	medium	1	0	diester	metabolite
3-(4-methylbenzoyl)acrylic acid	[no description available]	medium	1	0	carbonyl compound
dimethyl maleate	[no description available]	medium	1	0	diester; maleate ester; methyl ester
ethyl fumarate	[no description available]	medium	1	0
gallic acid	[no description available]	medium	1	0	trihydroxybenzoic acid	antineoplastic agent; antioxidant; apoptosis inducer; astringent; cyclooxygenase 2 inhibitor; EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor; geroprotector; human xenobiotic metabolite; plant metabolite
3,4-dihydroxyphenylacetic acid	[no description available]	medium	1	0	catechols; dihydroxyphenylacetic acid	human metabolite
ferulic acid	[no description available]	medium	1	0	ferulic acids	anti-inflammatory agent; antioxidant; apoptosis inhibitor; cardioprotective agent; MALDI matrix material; plant metabolite
caffeic acid	[no description available]	medium	1	0	caffeic acid	geroprotector; mouse metabolite
caffeic acid phenethyl ester	[no description available]	medium	1	0	alkyl caffeate ester	anti-inflammatory agent; antibacterial agent; antineoplastic agent; antioxidant; antiviral agent; immunomodulator; metabolite; neuroprotective agent
phenylethyl 3-methylcaffeate	[no description available]	medium	1	0
ks370g	[no description available]	medium	1	0
benzamidine	[no description available]	medium	1	0	benzenes; carboxamidine	serine protease inhibitor
n(6),n(6)-dimethyladenine	[no description available]	medium	1	0	tertiary amine
hexanoic acid	[no description available]	medium	1	0	medium-chain fatty acid; straight-chain saturated fatty acid	human metabolite; plant metabolite
prolinal	[no description available]	medium	1	0	pyrrolidines
5-Chloro-1H-indole-2,3-dione	[no description available]	medium	1	0	indoles	anticoronaviral agent
desthiobiotin	[no description available]	medium	1	0	dethiobiotin
navitoclax	[no description available]	medium	1	0	aryl sulfide; monochlorobenzenes; morpholines; N-sulfonylcarboxamide; organofluorine compound; piperazines; secondary amino compound; sulfone; tertiary amino compound	antineoplastic agent; apoptosis inducer; B-cell lymphoma 2 inhibitor
abt-199	[no description available]	medium	1	0	aromatic ether; C-nitro compound; monochlorobenzenes; N-alkylpiperazine; N-arylpiperazine; N-sulfonylcarboxamide; oxanes; pyrrolopyridine	antineoplastic agent; apoptosis inducer; B-cell lymphoma 2 inhibitor
imidazole	[no description available]	medium	1	0	imidazole
barbituric acid	[no description available]	medium	1	0	barbiturates	allergen; xenobiotic
benzenesulfonamide	[no description available]	medium	1	0	sulfonamide
hydantoins	[no description available]	medium	1	0	imidazolidine-2,4-dione
lysidine	[no description available]	medium	1	0
1,2-Dihydroquinolin-2-imine	[no description available]	medium	1	0	aminoquinoline
2-hydroxy benzimidazole	[no description available]	medium	1	0
4-methylimidazole	[no description available]	medium	1	0	imidazoles	carcinogenic agent; reaction intermediate
2-hydroxybenzothiazole	[no description available]	medium	1	0	benzothiazole
serinol	[no description available]	medium	1	0
1-phenylimidazole	[no description available]	medium	1	0
2-mercaptobenzimidazole	[no description available]	medium	1	0
thiohydantoins	[no description available]	medium	1	0
4,5-dihydro-1h-1,2,4-triazol-5-one	[no description available]	medium	1	0
hydrazine	[no description available]	medium	1	0	azane; hydrazines	EC 4.3.1.10 (serine-sulfate ammonia-lyase) inhibitor
triazoles	[no description available]	medium	1	0	1,2,3-triazole
malic acid	[no description available]	medium	1	0	2-hydroxydicarboxylic acid; C4-dicarboxylic acid	food acidity regulator; fundamental metabolite
threitol	[no description available]	medium	1	0	threitol	human metabolite
monastrol	[no description available]	medium	1	0	enoate ester; ethyl ester; phenols; racemate; thioureas	antileishmanial agent; antimitotic; antineoplastic agent; EC 3.5.1.5 (urease) inhibitor
europium	[no description available]	medium	1	0	f-block element atom; lanthanoid atom
terbium	[no description available]	medium	1	0	f-block element atom; lanthanoid atom
nitrates	[no description available]	medium	2	0	monovalent inorganic anion; nitrogen oxoanion; reactive nitrogen species
catechin	[no description available]	medium	1	0	catechin	antioxidant; plant metabolite
epigallocatechin gallate	[no description available]	medium	1	0	flavans; gallate ester; polyphenol	antineoplastic agent; antioxidant; apoptosis inducer; geroprotector; Hsp90 inhibitor; neuroprotective agent; plant metabolite
struvite	[no description available]	medium	16	3	hydrate; phosphate mineral	fertilizer
potassium citrate	[no description available]	medium	1	0	potassium salt	diuretic
calcium citrate	[no description available]	medium	1	0	organic calcium salt	flavouring agent; food additive; food preservative; nutraceutical
limestone	[no description available]	medium	5	0	calcium salt; carbonate salt; inorganic calcium salt; one-carbon compound	antacid; fertilizer; food colouring; food firming agent
4-butyrolactone	[no description available]	medium	1	0	butan-4-olide	metabolite; neurotoxin
homoserine lactone	[no description available]	medium	1	0	ammonium ion derivative; organic cation
acetonitrile	[no description available]	medium	1	0	aliphatic nitrile; volatile organic compound	EC 3.5.1.4 (amidase) inhibitor; NMR chemical shift reference compound; polar aprotic solvent
propionitrile	[no description available]	medium	1	0	aliphatic nitrile; volatile organic compound	polar aprotic solvent
lactamide	[no description available]	medium	1	0	monocarboxylic acid amide; secondary alcohol
caprolactam	[no description available]	medium	1	0	caprolactams	human blood serum metabolite
propionamide	[no description available]	medium	1	0	monocarboxylic acid amide; primary fatty amide
nitrites	[no description available]	medium	3	0	monovalent inorganic anion; nitrogen oxoanion; reactive nitrogen species	human metabolite
oxyhyponitrite	[no description available]	medium	1	0
vanadates	[no description available]	medium	3	0	trivalent inorganic anion; vanadium oxoanion	EC 3.1.3.1 (alkaline phosphatase) inhibitor; EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor; EC 3.1.3.41 (4-nitrophenylphosphatase) inhibitor; EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor
uranium	[no description available]	medium	1	0	actinoid atom; f-block element atom; monoatomic uranium
4-cymene	[no description available]	medium	1	0	monoterpene; toluenes	human urinary metabolite; plant metabolite; volatile oil component
ruthenium	[no description available]	medium	1	0	iron group element atom; platinum group metal atom
guanine	[no description available]	medium	1	0	2-aminopurines; oxopurine; purine nucleobase	algal metabolite; Escherichia coli metabolite; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite
9-methylguanine	[no description available]	medium	1	0
nitrilotriacetic acid	[no description available]	medium	2	0	NTA; tricarboxylic acid	carcinogenic agent; nephrotoxic agent
tris(2-aminoethyl)amine	[no description available]	medium	1	0	tetramine
tris(2-pyridylmethyl)amine	[no description available]	medium	1	0
bis(2-pyridyl)methylamine	[no description available]	medium	1	0
epiberberine	[no description available]	medium	1	0
dithiothreitol	[no description available]	medium	3	0	1,4-dimercaptobutane-2,3-diol; butanediols; dithiol; glycol; thiol	chelator; human metabolite; reducing agent
cysteine	[no description available]	medium	2	0	cysteinium	fundamental metabolite
berberine	[no description available]	medium	1	0	alkaloid antibiotic; berberine alkaloid; botanical anti-fungal agent; organic heteropentacyclic compound	antilipemic drug; antineoplastic agent; antioxidant; EC 1.1.1.141 [15-hydroxyprostaglandin dehydrogenase (NAD(+))] inhibitor; EC 1.1.1.21 (aldehyde reductase) inhibitor; EC 1.13.11.52 (indoleamine 2,3-dioxygenase) inhibitor; EC 1.21.3.3 (reticuline oxidase) inhibitor; EC 2.1.1.116 [3'-hydroxy-N-methyl-(S)-coclaurine 4'-O-methyltransferase] inhibitor; EC 2.1.1.122 [(S)-tetrahydroprotoberberine N-methyltransferase] inhibitor; EC 2.7.11.10 (IkappaB kinase) inhibitor; EC 3.1.1.4 (phospholipase A2) inhibitor; EC 3.1.1.7 (acetylcholinesterase) inhibitor; EC 3.1.1.8 (cholinesterase) inhibitor; EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor; EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; geroprotector; hypoglycemic agent; metabolite; potassium channel blocker
deoxybenzoin	[no description available]	medium	1	0
benzoin	[no description available]	medium	1	0	benzoins; secondary alpha-hydroxy ketone	EC 3.1.1.1 (carboxylesterase) inhibitor
plutonium	[no description available]	medium	1	0	actinoid atom; f-block element atom
nitric acid	[no description available]	medium	1	0	nitrogen oxoacid	protic solvent; reagent
2,2'-dipyridyl	[no description available]	medium	1	0	bipyridine	chelator; ferroptosis inhibitor
phenylalanine arginine beta-naphthylamide	[no description available]	medium	1	0	peptide
peroxynitrous acid	[no description available]	medium	1	0	nitrogen oxoacid
nitroxyl	[no description available]	medium	2	0	nitrogen oxoacid
hydroxylamine	[no description available]	medium	4	0	hydroxylamines	algal metabolite; bacterial xenobiotic metabolite; EC 1.1.3.13 (alcohol oxidase) inhibitor; EC 4.2.1.22 (cystathionine beta-synthase) inhibitor; EC 4.3.1.10 (serine-sulfate ammonia-lyase) inhibitor; nitric oxide donor; nucleophilic reagent
transferrin	[no description available]	medium	3	0
n-(n-butyl) thiophosphoric triamide	[no description available]	medium	1	0
histidine	[no description available]	medium	1	0	amino acid zwitterion; histidine; L-alpha-amino acid; polar amino acid zwitterion; proteinogenic amino acid	algal metabolite; Escherichia coli metabolite; human metabolite; micronutrient; mouse metabolite; nutraceutical; Saccharomyces cerevisiae metabolite
diethyl pyrocarbonate	[no description available]	medium	1	0	acyclic carboxylic anhydride
tempol-h	[no description available]	medium	1	0
tempo	[no description available]	medium	1	0	aminoxyls; piperidines	catalyst; ferroptosis inhibitor; radical scavenger
hyponitrite	[no description available]	medium	1	0	nitrogen oxoacid
1,3-dihydroxy-4,4,5,5-tetramethyl-2-(4-carboxyphenyl)tetrahydroimidazole	[no description available]	medium	1	0	benzoic acid; imidazolines; organic radical	apoptosis inhibitor; radical scavenger
fluorides	[no description available]	medium	1	0	halide anion; monoatomic fluorine
oxovanadium iv	[no description available]	medium	1	0	vanadium oxide
cellulose	[no description available]	medium	3	0	glycoside
cholestyramine resin	[no description available]	medium	1	0
bathocuproine	[no description available]	medium	1	0
deoxyguanosine	[no description available]	medium	1	0	purine 2'-deoxyribonucleoside; purines 2'-deoxy-D-ribonucleoside	Escherichia coli metabolite; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite
8-hydroxy-2'-deoxyguanosine	[no description available]	medium	1	0	guanosines	biomarker
1,7-phenanthroline	[no description available]	medium	1	0	phenanthroline
nickel	[no description available]	medium	6	0	metal allergen; nickel group element atom	epitope; micronutrient
argon	[no description available]	medium	1	0	monoatomic argon; noble gas atom; p-block element atom	food packaging gas; neuroprotective agent
carbon monoxide	[no description available]	medium	1	0	carbon oxide; gas molecular entity; one-carbon compound	biomarker; EC 1.9.3.1 (cytochrome c oxidase) inhibitor; human metabolite; ligand; metabolite; mitochondrial respiratory-chain inhibitor; mouse metabolite; neurotoxin; neurotransmitter; P450 inhibitor; probe; signalling molecule; vasodilator agent
cobalt	[no description available]	medium	2	0	cobalt group element atom; metal allergen	micronutrient
oxazolidin-2-one	[no description available]	medium	1	0	carbamate ester; oxazolidinone	metabolite
dithionitrobenzoic acid	[no description available]	medium	1	0	nitrobenzoic acid; organic disulfide	indicator
boric acid	[no description available]	medium	2	0	boric acids	astringent
pentolinium tartrate	[no description available]	medium	1	0	tartrate salt	antihypertensive agent
acetaldehyde oxime	[no description available]	medium	1	0	acetaldehyde oxime
formaldoxime	[no description available]	medium	1	0
ng-nitroarginine methyl ester	[no description available]	medium	1	0	alpha-amino acid ester; L-arginine derivative; methyl ester; N-nitro compound	EC 1.14.13.39 (nitric oxide synthase) inhibitor
chitosan	[no description available]	medium	1	0
calcium phosphate, dibasic, dihydrate	[no description available]	medium	1	0	calcium salt; hydrate
tricalcium phosphate	[no description available]	medium	3	0	calcium phosphate
flurofamide	[no description available]	medium	6	0	carbonyl compound; organohalogen compound
methylene blue	[no description available]	medium	2	0	organic chloride salt	acid-base indicator; antidepressant; antimalarial; antimicrobial agent; antioxidant; cardioprotective agent; EC 1.4.3.4 (monoamine oxidase) inhibitor; EC 3.1.1.8 (cholinesterase) inhibitor; EC 4.6.1.2 (guanylate cyclase) inhibitor; fluorochrome; histological dye; neuroprotective agent; physical tracer
carbonates	[no description available]	medium	2	0	carbon oxoanion
propionohydroxamic acid	[no description available]	medium	2	0
cinnamoylhydroxamic acid	[no description available]	medium	1	0
mercaptoethanol	[no description available]	medium	3	0	alkanethiol; primary alcohol	geroprotector
3-methylcholanthrene	[no description available]	medium	1	0	ortho- and peri-fused polycyclic arene	aryl hydrocarbon receptor agonist; carcinogenic agent
pregnenolone carbonitrile	[no description available]	medium	1	0	aliphatic nitrile
nad	[no description available]	medium	1	0	organophosphate oxoanion	cofactor; human metabolite; hydrogen acceptor; Saccharomyces cerevisiae metabolite
nadp	[no description available]	medium	1	0
sodium fluoride	[no description available]	medium	1	0	fluoride salt	mutagen
ammonium hydroxide	[no description available]	medium	10	1	azane; gas molecular entity; mononuclear parent hydride	EC 3.5.1.4 (amidase) inhibitor; metabolite; mouse metabolite; neurotoxin; NMR chemical shift reference compound; nucleophilic reagent; refrigerant
phloretin	[no description available]	medium	1	0	dihydrochalcones	antineoplastic agent; plant metabolite
iodoacetamide	[no description available]	medium	1	0
ethylmaleimide	[no description available]	medium	2	0	maleimides	anticoronaviral agent; EC 1.3.1.8 [acyl-CoA dehydrogenase (NADP(+))] inhibitor; EC 2.1.1.122 [(S)-tetrahydroprotoberberine N-methyltransferase] inhibitor; EC 2.7.1.1 (hexokinase) inhibitor
bismuth tripotassium dicitrate	[no description available]	medium	1	0
gramicidin a	[no description available]	medium	1	0
carbonyl cyanide m-chlorophenyl hydrazone	[no description available]	medium	1	0	hydrazone; monochlorobenzenes; nitrile	antibacterial agent; geroprotector; ionophore
diethyl maleate	[no description available]	medium	1	0	ethyl ester; maleate ester	glutathione depleting agent
cystine	[no description available]	medium	2	0
ninhydrin	[no description available]	medium	1	0	aromatic ketone; beta-diketone; indanones; ketone hydrate	colour indicator; human metabolite
lignin	[no description available]	medium	1	0
chlorine	[no description available]	medium	1	0	halide anion; monoatomic chlorine	cofactor; Escherichia coli metabolite; human metabolite
phosphorodiamidic acid	[no description available]	medium	1	0
methenamine	[no description available]	medium	1	0	polyazaalkane; polycyclic cage; tetramine	antibacterial drug
phosphoramidic acid	[no description available]	medium	1	0	phosphoric acid derivative
gastrins	[no description available]	medium	1	0
pyridoxal isonicotinoyl hydrazone	[no description available]	medium	1	0
pyridoxal	[no description available]	medium	1	0	hydroxymethylpyridine; methylpyridines; monohydroxypyridine; pyridinecarbaldehyde; vitamin B6	cofactor; Escherichia coli metabolite; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite
glycocyamine	[no description available]	medium	1	0	guanidinoacetic acids; zwitterion	bacterial metabolite; human metabolite; mouse metabolite; nutraceutical; rat metabolite
ammonium chloride	[no description available]	medium	1	0	ammonium salt; inorganic chloride	ferroptosis inhibitor
neutral red	[no description available]	medium	1	0	hydrochloride	acid-base indicator; dye; two-colour indicator
proline	[no description available]	medium	1	0	amino acid zwitterion; glutamine family amino acid; L-alpha-amino acid; proline; proteinogenic amino acid	algal metabolite; compatible osmolytes; Escherichia coli metabolite; micronutrient; mouse metabolite; nutraceutical; Saccharomyces cerevisiae metabolite
n-acetylproline	[no description available]	medium	1	0	L-proline derivative; N-acetyl-L-amino acid; N-acylpyrrolidine; pyrrolidinemonocarboxylic acid
masoprocol	[no description available]	medium	1	0	nordihydroguaiaretic acid	antineoplastic agent; hypoglycemic agent; lipoxygenase inhibitor; metabolite
leukotriene b4	[no description available]	medium	3	0	dihydroxy monocarboxylic acid; hydroxy polyunsaturated fatty acid; leukotriene; long-chain fatty acid	human metabolite; mouse metabolite; plant metabolite; vasoconstrictor agent
arachidonic acid	[no description available]	medium	1	0	icosa-5,8,11,14-tetraenoic acid; long-chain fatty acid; omega-6 fatty acid	Daphnia galeata metabolite; EC 3.1.1.1 (carboxylesterase) inhibitor; human metabolite; mouse metabolite
5,8,11,14-eicosatetraynoic acid	[no description available]	medium	1	0	long-chain fatty acid
thromboxane b2	[no description available]	medium	1	0	thromboxanes B	human metabolite; mouse metabolite
bw-755c	[no description available]	medium	1	0
bwa 4c	[no description available]	medium	1	0
bwa 137c	[no description available]	medium	1	0
fibrinopeptide a	[no description available]	medium	1	0
misonidazole	[no description available]	medium	2	0
n-hydroxyphenacetin	[no description available]	medium	1	0
hydroxyacetylaminofluorene	[no description available]	medium	1	0	2-acetamidofluorenes
2-acetylaminofluorene	[no description available]	medium	1	0	2-acetamidofluorenes	antimitotic; carcinogenic agent; epitope; mutagen
2-aminofluorene	[no description available]	medium	1	0
n-hydroxy-4-acetylaminobiphenyl	[no description available]	medium	1	0	hydroxamic acid
salicylhydroxamic acid	[no description available]	medium	1	0	hydroxamic acid; phenols	antibacterial drug; EC 1.11.2.2 (myeloperoxidase) inhibitor; EC 3.5.1.5 (urease) inhibitor; trypanocidal drug
phosphorus	[no description available]	medium	1	0	monoatomic phosphorus; nonmetal atom; pnictogen	macronutrient
trimethoprim, sulfamethoxazole drug combination	[no description available]	medium	1	0
carbidopa	[no description available]	medium	1	0
calcium oxalate	[no description available]	medium	1	0	organic calcium salt
uric acid	[no description available]	medium	1	0	uric acid	Escherichia coli metabolite; human metabolite; mouse metabolite
calcium phosphate, dibasic, anhydrous	[no description available]	medium	1	0	calcium phosphate
calcium phosphate, monobasic, anhydrous	[no description available]	medium	1	0	calcium phosphate	fertilizer
calcium pyrophosphate	[no description available]	medium	1	0
azomycin	[no description available]	medium	1	0	C-nitro compound; imidazoles	antitubercular agent
bromodeoxyuridine	[no description available]	medium	1	0	pyrimidine 2'-deoxyribonucleoside	antimetabolite; antineoplastic agent
urethane	[no description available]	medium	1	0	carbamate ester	fungal metabolite; mutagen
2-keto-4-methylvalerate	[no description available]	low	0	0	2-oxo monocarboxylic acid; branched-chain keto acid	algal metabolite; human metabolite
4-hydroxybenzoic acid	[no description available]	low	0	0	monohydroxybenzoic acid	algal metabolite; plant metabolite
phloroglucinol	[no description available]	low	0	0	benzenetriol; phenolic donor	algal metabolite
n(1)-methylnicotinamide	[no description available]	low	0	0	pyridinium ion	algal metabolite; anti-inflammatory agent; human urinary metabolite; mouse metabolite; plant metabolite; Saccharomyces cerevisiae metabolite
3-phosphoglycerate	[no description available]	low	0	0	monophosphoglyceric acid; tetronic acid derivative	algal metabolite; fundamental metabolite
alpha-glycerophosphoric acid	[no description available]	low	0	0	glycerol monophosphate	algal metabolite; human metabolite
racemethionine	[no description available]	low	0	0	alpha-amino acid; amino acid zwitterion; sulfur-containing amino acid	algal metabolite; Daphnia magna metabolite; Escherichia coli metabolite; plant metabolite; Saccharomyces cerevisiae metabolite
oxalic acid	[no description available]	low	0	0	alpha,omega-dicarboxylic acid	algal metabolite; human metabolite; plant metabolite
palmitic acid	[no description available]	low	0	0	long-chain fatty acid; straight-chain saturated fatty acid	algal metabolite; Daphnia magna metabolite; EC 1.1.1.189 (prostaglandin-E2 9-reductase) inhibitor; plant metabolite
phosphoric acid	[no description available]	low	0	0	phosphoric acids	algal metabolite; fertilizer; human metabolite; NMR chemical shift reference compound; solvent
phosphorylethanolamine	[no description available]	low	0	0	phosphoethanolamine; primary amino compound	algal metabolite; human metabolite; mouse metabolite
dimethyl sulfide	[no description available]	low	0	0	aliphatic sulfide	algal metabolite; bacterial xenobiotic metabolite; EC 3.5.1.4 (amidase) inhibitor; Escherichia coli metabolite; marine metabolite
tramiprosate	[no description available]	low	0	0	amino sulfonic acid; zwitterion	algal metabolite; anti-inflammatory agent; anticonvulsant; GABA agonist; nootropic agent
cetyl alcohol	[no description available]	low	0	0	hexadecanol; long-chain primary fatty alcohol	algal metabolite; flavouring agent; human metabolite; plant metabolite
decanoic acid	[no description available]	low	0	0	medium-chain fatty acid; straight-chain saturated fatty acid	algal metabolite; anti-inflammatory agent; antibacterial agent; human metabolite; plant metabolite; volatile oil component
methylene bromide	[no description available]	low	0	0	bromohydrocarbon; bromomethanes	algal metabolite; marine metabolite
harmalol	[no description available]	low	0	0	harmala alkaloid	algal metabolite; EC 1.4.3.4 (monoamine oxidase) inhibitor
lauric acid	[no description available]	low	0	0	medium-chain fatty acid; straight-chain saturated fatty acid	algal metabolite; antibacterial agent; plant metabolite
stearic acid	[no description available]	low	0	0	long-chain fatty acid; saturated fatty acid; straight-chain saturated fatty acid	algal metabolite; Daphnia magna metabolite; human metabolite; plant metabolite
isonicotinic acid	[no description available]	low	0	0	pyridinemonocarboxylic acid	algal metabolite; human metabolite
dipropylenetriame	[no description available]	low	0	0	polyazaalkane	algal metabolite; plant metabolite
lysine	[no description available]	low	0	0	aspartate family amino acid; L-alpha-amino acid zwitterion; L-alpha-amino acid; lysine; organic molecular entity; proteinogenic amino acid	algal metabolite; anticonvulsant; Escherichia coli metabolite; human metabolite; micronutrient; mouse metabolite; nutraceutical; plant metabolite; Saccharomyces cerevisiae metabolite
leucine	[no description available]	low	0	0	amino acid zwitterion; L-alpha-amino acid; leucine; proteinogenic amino acid; pyruvate family amino acid	algal metabolite; Escherichia coli metabolite; human metabolite; mouse metabolite; plant metabolite; Saccharomyces cerevisiae metabolite
phenylalanine	[no description available]	low	0	0	amino acid zwitterion; erythrose 4-phosphate/phosphoenolpyruvate family amino acid; L-alpha-amino acid; phenylalanine; proteinogenic amino acid	algal metabolite; EC 3.1.3.1 (alkaline phosphatase) inhibitor; Escherichia coli metabolite; human xenobiotic metabolite; micronutrient; mouse metabolite; nutraceutical; plant metabolite; Saccharomyces cerevisiae metabolite
ornithine	[no description available]	low	0	0	non-proteinogenic L-alpha-amino acid; ornithine	algal metabolite; hepatoprotective agent; mouse metabolite
valine	[no description available]	low	0	0	L-alpha-amino acid zwitterion; L-alpha-amino acid; proteinogenic amino acid; pyruvate family amino acid; valine	algal metabolite; Escherichia coli metabolite; human metabolite; micronutrient; mouse metabolite; nutraceutical; Saccharomyces cerevisiae metabolite
threonine	[no description available]	low	0	0	amino acid zwitterion; aspartate family amino acid; L-alpha-amino acid; proteinogenic amino acid; threonine	algal metabolite; Escherichia coli metabolite; human metabolite; micronutrient; mouse metabolite; nutraceutical; plant metabolite; Saccharomyces cerevisiae metabolite
isoleucine	[no description available]	low	0	0	aspartate family amino acid; isoleucine; L-alpha-amino acid zwitterion; L-alpha-amino acid; proteinogenic amino acid	algal metabolite; Escherichia coli metabolite; human metabolite; mouse metabolite; plant metabolite; Saccharomyces cerevisiae metabolite
methyl bromide	[no description available]	low	0	0	bromohydrocarbon; bromomethanes; methyl halides	algal metabolite; fumigant insecticide; marine metabolite
pyrrolidonecarboxylic acid	[no description available]	low	0	0	5-oxoproline; L-proline derivative; non-proteinogenic L-alpha-amino acid	algal metabolite
ethylene dibromide	[no description available]	low	0	0	bromoalkane; bromohydrocarbon	algal metabolite; carcinogenic agent; fumigant; marine metabolite; mouse metabolite; mutagen
pelargonic acid	[no description available]	low	0	0	medium-chain fatty acid; straight-chain saturated fatty acid	algal metabolite; antifeedant; Daphnia magna metabolite; plant metabolite
stearyl alcohol	[no description available]	low	0	0	long-chain primary fatty alcohol; octadecanol	algal metabolite; human metabolite; plant metabolite
margaric acid	[no description available]	low	0	0	long-chain fatty acid; straight-chain saturated fatty acid	algal metabolite; Daphnia magna metabolite; mammalian metabolite
myristic acid	[no description available]	low	0	0	long-chain fatty acid; straight-chain saturated fatty acid	algal metabolite; Daphnia magna metabolite; EC 3.1.1.1 (carboxylesterase) inhibitor; human metabolite
2-hydroxybutyric acid	[no description available]	low	0	0	2-hydroxy monocarboxylic acid; hydroxybutyric acid	algal metabolite; human metabolite
homoserine	[no description available]	low	0	0	amino acid zwitterion; homoserine	algal metabolite; Escherichia coli metabolite; human metabolite; Saccharomyces cerevisiae metabolite
methylphosphate	[no description available]	low	0	0	monoalkyl phosphate; one-carbon compound	algal metabolite; epitope; phosphoantigen
pentadecanoic acid	[no description available]	low	0	0	long-chain fatty acid; straight-chain saturated fatty acid	algal metabolite; Daphnia magna metabolite; food component; human blood serum metabolite; plant metabolite
glycerol 1-stearate	[no description available]	low	0	0	1-acylglycerol 18:0; rac-1-monoacylglycerol	algal metabolite; Caenorhabditis elegans metabolite
butyl stearate	[no description available]	low	0	0	fatty acid ester	algal metabolite
beta-aminoglutaric acid	[no description available]	low	0	0	dicarboxylic acid	algal metabolite; marine metabolite
gamma-tocopherol	[no description available]	low	0	0	tocopherol; vitamin E	algal metabolite; food antioxidant; plant metabolite
glucuronic acid	[no description available]	low	0	0	D-glucuronic acid	algal metabolite
2-palmitoylglycerol	[no description available]	low	0	0	2-acylglycerol 16:0	algal metabolite
6-bromo-3-(bromomethyl)-7-methyl-2,3,7-trichloro-1-octene	[no description available]	low	0	0	monoterpenoid; organobromine compound; organochlorine compound	algal metabolite; antineoplastic agent; marine metabolite
altritol	[no description available]	low	0	0	hexitol	algal metabolite; marine metabolite
5'-methylthioadenosine	[no description available]	low	0	0	thioadenosine	algal metabolite; Escherichia coli metabolite; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite
d-2-hydroxyglutarate	[no description available]	low	0	0	2-hydroxyglutaric acid	algal metabolite
palmitoleic acid	[no description available]	low	0	0	hexadec-9-enoic acid	algal metabolite; Daphnia galeata metabolite; EC 3.1.1.1 (carboxylesterase) inhibitor; Escherichia coli metabolite; human blood serum metabolite
trans-phytol	[no description available]	low	0	0	diterpenoid; long-chain primary fatty alcohol	algal metabolite; plant metabolite; schistosomicide drug
linoleic acid	[no description available]	low	0	0	octadecadienoic acid; omega-6 fatty acid	algal metabolite; Daphnia galeata metabolite; plant metabolite
brassicasterol	[no description available]	low	0	0	3beta-hydroxy-Delta(5)-steroid; 3beta-sterol; ergostanoid; phytosterols	algal metabolite; animal metabolite; biomarker; EC 1.3.1.72 (Delta(24)-sterol reductase) inhibitor; human metabolite; marine metabolite; plant metabolite; sterol biosynthesis inhibitor
domoic acid	[no description available]	low	0	0	L-proline derivative; non-proteinogenic L-alpha-amino acid; pyrrolidinecarboxylic acid; tricarboxylic acid	algal metabolite; hapten; marine metabolite; neuromuscular agent; neurotoxin
docosapentaenoic acid	[no description available]	low	0	0	docosapentaenoic acid; omega-3 fatty acid	algal metabolite; human metabolite
adonixanthin	[no description available]	low	0	0	carotenone; cyclic ketone; secondary alcohol	algal metabolite; animal metabolite; antineoplastic agent; bacterial metabolite; marine metabolite; plant metabolite
debromoaplysiatoxin	[no description available]	low	0	0	aplysiatoxins; cyclic hemiketal; ether; organic heterotricyclic compound; phenols; secondary alcohol; spiroketal	algal metabolite; carcinogenic agent; cyanotoxin; marine metabolite; protein kinase C agonist
aplysiatoxin	[no description available]	low	0	0	aplysiatoxins; bromophenol; cyclic hemiketal; ether; organic heterotricyclic compound; secondary alcohol; spiroketal	algal metabolite; carcinogenic agent; cyanotoxin; marine metabolite; protein kinase C agonist

Article	Year
Assessment of the health effects of chemicals in humans: II. Construction of an adverse effects database for QSAR modeling. Current drug discovery technologies, Volume: 1, Issue: 4	2004
Cytotoxic effects of Helicobacter pylori on guinea pig gastric glands. Kansenshogaku zasshi. The Journal of the Japanese Association for Infectious Diseases, Volume: 69, Issue: 1	1995
Enhancement of 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea (CCNU) toxicity by acetohydroxamic acid analogues of 3-nitropyrazole in vitro. Investigational new drugs, Volume: 5, Issue: 3	1987
[information is derived through text-mining from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Article	Year
Effect of acetohydroxamic acid on prevention of canine struvite uroliths. American journal of veterinary research, Volume: 45, Issue: 7	1984
Effect of acetohydroxamic acid on dissolution of canine struvite uroliths. American journal of veterinary research, Volume: 45, Issue: 7	1984
[information is derived through text-mining from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Article	Year
Floating in situ gelling system of acetohydroxamic acid for clearance of H. pylori. Drug development and industrial pharmacy, Volume: 34, Issue: 6	2008
Pharmacokinetics of acetohydroxamic acid in patients with staghorn renal calculi. European journal of clinical pharmacology, Volume: 28, Issue: 4	1985
[information is derived through text-mining from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Article	Year
Preparation and in vitro characterization of gellan based floating beads of acetohydroxamic acid for eradication of H. pylori. Acta pharmaceutica (Zagreb, Croatia), Volume: 57, Issue: 4	2007
Acetohydroxamic acid therapy in infected renal stones. Urology, Volume: 17, Issue: 4	1981
A randomized double-blind study of acetohydroxamic acid in struvite nephrolithiasis. The New England journal of medicine, Sep-20, Volume: 311, Issue: 12	1984
[information is derived through text-mining from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

acetohydroxamic acid

Description

Cross-References

Synonyms (143)

Effects

Actions

Roles (2)

Drug Classes (2)

Protein Targets (27)

Potency Measurements

Inhibition Measurements

Activation Measurements

Other Measurements

Biological Processes (111)

Molecular Functions (31)

Ceullar Components (22)

Bioassays (156)

Research

Studies (226)

Study Types

Clinical Trials (1)

Trial Overview

Trial Outcomes

Atom Percent Excess of 13CO2

Blood [13C]-Urea

Research Highlights

Safety/Toxicity (3)

Long-term Use (2)

Pharmacokinetics (2)

Bioavailability (3)

Dosage (4)

Condition	Relationship Strength	Studies	Trials
Abdominal Cramps	low	1	0
Abnormalities, Drug-Induced	low	1	0
Abnormality, Heart	low	1	0
Acute Disease	low	1	0
Acute Hemolytic Transfusion Reaction	low	1	0
Acute Liver Injury, Drug-Induced	low	2	0
Adenoma, Prostatic	low	1	0
Adverse Drug Event	low	1	0
Adverse Drug Reaction	low	1	0
African Sleeping Sickness	low	1	0
African Trypanosomiasis	low	1	0
Anaphylactic Reaction	low	2	0
Anaphylactoid Reaction	low	2	0
Anaphylactoid Shock	low	2	0
Anaphylaxis	low	2	0
Anemia, Fanconi	low	1	0
Anoxemia	low	1	0
Anoxia	low	1	0
Arthritis, Degenerative	low	1	0
Arthroses	low	1	0
Arthrosis	low	1	0
Asthma	low	1	0
Asthma, Bronchial	low	1	0
Bacterial Disease	low	2	0
Bacterial Infection	low	2	0
Bacterial Infections	low	2	0
Bacterial Infections, Gram-Negative	low	1	0
Bacterial Infections, Gram-Positive	low	1	0
Bacteriuria	medium	4	2
Benign Neoplasms	low	1	0
Benign Prostatic Hyperplasia	low	1	0
Biliary or Urinary Stones	low	1	0
Birth Weight	low	1	0
Bladder Calculi	medium	6	2
Bladder Disorder, Neurogenic	low	1	0
Bladder Neurogenesis	low	1	0
Bladder Stones	medium	6	2
Bladder, Neurogenic	low	1	0
Blood Clot	low	1	0
Blood Transfusion-Associated Adverse Reactions	low	1	0
Body Weight	low	1	0
Bronchial Asthma	low	1	0
Bronchial Diseases	low	1	0
Bronchial Spasm	low	1	0
Bronchospasm	low	1	0
Calculi	low	1	0
Calculi of Urinary Bladder	medium	6	2
Cancer	low	1	0
Canine Diseases	medium	2	2
Chemical and Drug Induced Liver Injury	low	2	0
Chemically-Induced Liver Toxicity	low	2	0
Chronic Disease	medium	1	1
Chronic Illness	medium	1	1
Chronic Kidney Diseases	low	1	0
Chronic Kidney Failure	low	2	0
Chronic Kidney Insufficiency	low	1	0
Chronic Renal Diseases	low	1	0
Chronic Renal Insufficiency	low	1	0
Chronically Ill	medium	1	1
Cirrhosis, Liver	low	1	0
Colic	low	1	0
Complication, Postoperative	low	3	0
Congenital Heart Defect	low	1	0
Congenital Heart Defects	low	1	0
Congenital Heart Disease	low	1	0
Congenital Zika Syndrome	low	1	0
Congenital Zika Virus Infection	low	1	0
Corynebacterium Infections	low	3	0
Cronobacter Infections	low	1	0
Curling Ulcer	low	1	0
Curling's Ulcer	low	1	0
Cystitis	low	3	0
Cystoliths	medium	6	2
Defects, Congenital Heart	low	1	0
Deficiency, Oxygen	low	1	0
Delayed Hemolytic Transfusion Reaction	low	1	0
Delayed Serologic Transfusion Reaction	low	1	0
Dental Plaque	low	1	0
Disease Models, Animal	low	4	0
Dog Diseases	medium	2	2
Drug Side Effects	low	1	0
Drug Toxicity	low	1	0
Drug-Induced Abnormalities	low	1	0
Drug-Induced Acute Liver Injury	low	2	0
Drug-Induced Liver Disease	low	2	0
Drug-Induced Liver Injury	low	2	0
Drug-Related Side Effects and Adverse Reactions	low	1	0
Duodenal Ulcer	low	1	0
Encephalitis, Polio	low	1	0
Encephalopathy, Hepatic	low	1	0
Encephalopathy, Hepatocerebral	low	1	0
Encephalopathy, Portal-Systemic	low	1	0
Encephalopathy, Portosystemic	low	1	0
End-Stage Kidney Disease	low	2	0
End-Stage Renal Disease	low	2	0
Enterobacteriaceae Infections	low	1	0
Enterobacterial Infections	low	1	0
Eperythrozoonosis	low	1	0
Epidemic Acute Poliomyelitis	low	1	0
ESRD	low	2	0
Experimental Hepatoma	low	1	0
Experimental Hepatomas	low	1	0
Experimental Liver Neoplasms	low	1	0
Experimental Neoplasms	low	1	0
Fanconi Anemia	low	1	0
Fanconi Hypoplastic Anemia	low	1	0
Fanconi Pancytopenia	low	1	0
Fanconi Panmyelopathy	low	1	0
Fanconi's Anemia	low	1	0
Febrile Non-Hemolytic Transfusion Reaction	low	1	0
Fever	low	1	0
Fever, Zika	low	1	0
Fibrosis, Liver	low	1	0
Fulminant Hepatic Failure with Cerebral Edema	low	1	0
Gastric Ulcer	low	1	0
Gastritis	low	2	0
Gastroduodenal Ulcer	low	1	0
Gram-Negative Bacterial Infections	low	1	0
Gram-Positive Bacterial Infections	low	1	0
Granulocytic Leukemia	low	1	0
Heart Abnormalities	low	1	0
Heart Defect, Congenital	low	1	0
Heart Defects, Congenital	low	1	0
Heart, Malformation Of	low	1	0
Helicobacter Infections	low	8	0
Hemolytic Transfusion Reaction	low	1	0
Hemosiderosis	low	1	0
Hepatic Cirrhosis	low	1	0
Hepatic Coma	low	1	0
Hepatic Encephalopathy	low	1	0
Hepatic Stupor	low	1	0
Hepatitis, Drug-Induced	low	2	0
Hepatitis, Toxic	low	2	0
Hepatocerebral Encephalopathy	low	1	0
Hepatoma, Experimental	low	1	0
Hepatoma, Morris	low	1	0
Hepatoma, Novikoff	low	1	0
Hepatomas, Experimental	low	1	0
Hypokalemia	low	1	0
Hypopotassemia	low	1	0
Hypotensive Transfusion Reaction	low	1	0
Hypoxemia	low	1	0
Hypoxia	low	1	0
Idiopathic Parkinson Disease	low	1	0
Idiopathic Parkinson's Disease	low	1	0
Infantile Colic	low	1	0
Infantile Paralysis	low	1	0
Infection, Bacterial	low	2	0
Infections, Bacterial	low	2	0
Infections, Corynebacterium	low	3	0
Infections, Enterobacteriaceae	low	1	0
Infections, Enterobacterial	low	1	0
Infections, Gram-Negative Bacterial	low	1	0
Infections, Gram-Positive Bacterial	low	1	0
Infections, Helicobacter	low	8	0
Infections, Klebsiella	low	1	0
Infections, Mycoplasma	low	1	0
Infections, Mycoplasmatales	low	1	0
Infections, Proteus	low	7	0
Infections, Pseudomonas	low	1	0
Inflammation	low	3	0
Injuries, Spinal Cord	medium	1	1
Innate Inflammatory Response	low	3	0
Iron Overload	low	1	0
Kidney Calculi	medium	16	1
Kidney Diseases	low	1	0
Kidney Failure, Chronic	low	2	0
Kidney Insufficiency, Chronic	low	1	0
Kidney Stones	medium	16	1
Klebsiella Infections	low	1	0
Leucocythaemia	low	1	0
Leucocythemia	low	1	0
Leukemia	low	1	0
Leukemia, Granulocytic	low	1	0
Leukemia, Monocytic, Chronic	low	1	0
Leukemia, Myelocytic	low	1	0
Leukemia, Myelogenous	low	1	0
Leukemia, Myeloid	low	1	0
Lewy Body Parkinson Disease	low	1	0
Lewy Body Parkinson's Disease	low	1	0
Libman-Sacks Disease	low	1	0
Liver Cirrhosis	low	1	0
Liver Fibrosis	low	1	0
Liver Injury, Drug-Induced	low	2	0
Liver Injury, Drug-Induced, Acute	low	2	0
Liver Neoplasms, Experimental	low	1	0
Lupus Erythematosus Disseminatus	low	1	0
Lupus Erythematosus, Systemic	low	1	0
Malignancy	low	1	0
Malignant Neoplasms	low	1	0
Marginal Ulcer	low	1	0
Monocytic Leukemia, Chronic	low	1	0
Mycoplasma Infections	low	1	0
Mycoplasmatales Infections	low	1	0
Myelocytic Leukemia	low	1	0
Myelogenous Leukemia	low	1	0
Myeloid Leukemia	low	1	0
Myelopathy, Traumatic	medium	1	1
Nagana	low	1	0
Necrotizing Pyelonephritis	low	3	0
Neoplasia	low	1	0
Neoplasm	low	1	0
Neoplasms	low	1	0
Neoplasms, Benign	low	1	0
Neoplasms, Experimental	low	1	0
Neoplasms, Experimental Liver	low	1	0
Nephrolith	medium	16	1
Nephrolithiasis	low	1	0
Neurogenic Bladder	low	1	0
Neurogenic Bladder Disorder	low	1	0
Neurogenic Bladder, Atonic	low	1	0
Neurogenic Bladder, Spastic	low	1	0
Neurogenic Bladder, Uninhibited	low	1	0
Neurogenic Dysfunction of the Urinary Bladder	low	1	0
Neurogenic Urinary Bladder Disorder	low	1	0
Neurogenic Urinary Bladder, Atonic	low	1	0
Neurogenic Urinary Bladder, Spastic	low	1	0
Neurogenic Urinary Bladder, Uninhibited	low	1	0
Neuropathic Bladder	low	1	0
Osteoarthritis	low	1	0
Osteoarthrosis	low	1	0
Osteoarthrosis Deformans	low	1	0
Oxygen Deficiency	low	1	0
Paralysis Agitans	low	1	0
Paralysis, Legs	low	2	0
Paralysis, Lower Extremities	low	2	0
Paralysis, Lower Limbs	low	2	0
Paraplegia	low	2	0
Paraplegia, Ataxic	low	2	0
Paraplegia, Cerebral	low	2	0
Paraplegia, Flaccid	low	2	0
Paraplegia, Spastic	low	2	0
Paraplegia, Spinal	low	2	0
Parasite Infections	low	1	0
Parasitic Diseases	low	1	0
Parasitic Infections	low	1	0
Parkinson Disease	low	1	0
Parkinson Disease, Idiopathic	low	1	0
Parkinson's Disease	low	1	0
Parkinson's Disease, Idiopathic	low	1	0
Parkinson's Disease, Lewy Body	low	1	0
Peptic Ulcer	low	1	0
Plaque, Dental	low	1	0
Polio	low	1	0
Polio Encephalitis	low	1	0
Poliomyelitis	low	1	0
Poliomyelitis Infection	low	1	0
Poliomyelitis, Acute	low	1	0
Poliomyelitis, Nonpoliovirus	low	1	0
Poliomyelitis, Preparalytic	low	1	0
Portal-Systemic Encephalopathy	low	1	0
Portosystemic Encephalopathy	low	1	0
Post-Transfusion Purpura	low	1	0
Post-Traumatic Myelopathy	medium	1	1
Postoperative Complications	low	3	0
Posttransfusion Purpura	low	1	0
Pregnancy	low	1	0
Primary Parkinsonism	low	1	0
Prostatic Adenoma	low	1	0
Prostatic Hyperplasia	low	1	0
Prostatic Hyperplasia, Benign	low	1	0
Prostatic Hypertrophy	low	1	0
Prostatic Hypertrophy, Benign	low	1	0
Proteus Infections	low	7	0
Pseudomonas aeruginosa Infection	low	1	0
Pseudomonas Infections	low	1	0
Pyelonephritis	low	3	0
Pyelonephritis, Acute Necrotizing	low	3	0
Pyrexia	low	1	0
Pyuria	medium	1	1
Recrudescence	low	3	0
Recurrence	low	3	0
Relapse	low	3	0
Renal Calculi	medium	16	1
Renal Calculus	medium	16	1
Renal Disease, End-Stage	low	2	0
Renal Failure, Chronic	low	2	0
Renal Failure, End-Stage	low	2	0
Renal Insufficiency, Chronic	low	1	0
Shock, Anaphylactic	low	2	0
Side Effects of Drugs	low	1	0
Spastic Paraplegia	low	2	0
Spinal Cord Contusion	medium	1	1
Spinal Cord Injuries	medium	1	1
Spinal Cord Laceration	medium	1	1
Spinal Cord Transection	medium	1	1
Spinal Cord Trauma	medium	1	1
Stomach Ulcer	low	1	0
Systemic Lupus Erythematosus	low	1	0
TAGHD	low	1	0
Thrombosis	low	1	0
Thrombus	low	1	0
Toxic Hepatitis	low	2	0
Toxicity, Drug	low	1	0
Transfusion Reaction	low	1	0
Transfusion-Associated Allergic Reaction	low	1	0
Transfusion-Associated Circulatory Overload	low	1	0
Transfusion-Associated Dyspnea	low	1	0
Transfusion-Associated Graft Vs. Host Disease	low	1	0
Transfusion-Transmitted Infection	low	1	0
Trypanosomiasis, African	low	1	0
Tumors	low	1	0
Urinary Bladder Calculi	medium	6	2
Urinary Bladder Disorder, Neurogenic	low	1	0
Urinary Bladder Neurogenesis	low	1	0
Urinary Bladder Neurogenic Dysfunction	low	1	0
Urinary Bladder Stones	medium	6	2
Urinary Bladder, Neurogenic	low	1	0
Urinary Calculi	medium	13	2
Urinary Stones	medium	13	2
Urinary Tract Stones	medium	13	2
Vesical Calculi	medium	6	2
Zika Fever	low	1	0
Zika Virus Disease	low	1	0
Zika Virus Infection	low	1	0
ZikV Infection	low	1	0

acetohydroxamic acid

Description

Cross-References

Synonyms (143)

Effects

Actions

Roles (2)

Drug Classes (2)

Protein Targets (27)

Potency Measurements

Inhibition Measurements

Activation Measurements

Other Measurements

Biological Processes (111)

Molecular Functions (31)

Ceullar Components (22)

Bioassays (156)

Research

Studies (226)

Study Types

Clinical Trials (1)

Trial Overview

Trial Outcomes

Atom Percent Excess of 13CO2

Blood [13C]-Urea

Related Drugs (1,903)

Related Conditions (317)

Research Highlights

Safety/Toxicity (3)

Long-term Use (2)

Pharmacokinetics (2)

Bioavailability (3)

Dosage (4)