Substance | Description | Relationhip Strength | Studies | Trials | Classes | Roles |
imidazole | [no description available] | medium | 46 | 0 | imidazole | |
pyrazole | [no description available] | medium | 27 | 0 | pyrazole | |
pyridine | [no description available] | medium | 41 | 0 | azaarene; mancude organic heteromonocyclic parent; monocyclic heteroarene; pyridines | environmental contaminant; NMR chemical shift reference compound |
piperazine | [no description available] | medium | 17 | 0 | azacycloalkane; piperazines; saturated organic heteromonocyclic parent | anthelminthic drug |
pyrroles | [no description available] | medium | 139 | 0 | pyrrole; secondary amine | |
pyrroles | [no description available] | medium | 139 | 9 | pyrrole; secondary amine | |
piperidine | [no description available] | medium | 8 | 0 | azacycloalkane; piperidines; saturated organic heteromonocyclic parent; secondary amine | base; catalyst; human metabolite; non-polar solvent; plant metabolite; protic solvent; reagent |
morpholine | [no description available] | medium | 8 | 0 | morpholines; saturated organic heteromonocyclic parent | NMR chemical shift reference compound |
hexahydroazepine | [no description available] | medium | 1 | 0 | azacycloalkane; azepanes; saturated organic heteromonocyclic parent | |
isoxazoles | [no description available] | medium | 88 | 0 | isoxazoles; mancude organic heteromonocyclic parent; monocyclic heteroarene | |
isoxazoles | [no description available] | medium | 88 | 5 | isoxazoles; mancude organic heteromonocyclic parent; monocyclic heteroarene | |
oxazoles | [no description available] | medium | 79 | 0 | 1,3-oxazoles; mancude organic heteromonocyclic parent; monocyclic heteroarene | |
oxazoles | [no description available] | medium | 79 | 3 | 1,3-oxazoles; mancude organic heteromonocyclic parent; monocyclic heteroarene | |
thiazoles | [no description available] | medium | 350 | 0 | 1,3-thiazoles; mancude organic heteromonocyclic parent; monocyclic heteroarene | |
thiazoles | [no description available] | medium | 350 | 9 | 1,3-thiazoles; mancude organic heteromonocyclic parent; monocyclic heteroarene | |
1,2,4-triazole | [no description available] | medium | 479 | 0 | 1,2,4-triazole | |
1,2,4-triazole | [no description available] | medium | 479 | 1 | 1,2,4-triazole | |
pyridazine | [no description available] | medium | 5 | 0 | diazine; pyridazines | |
pyrimidine | [no description available] | medium | 44 | 0 | diazine; pyrimidines | Daphnia magna metabolite |
pyrazines | [no description available] | medium | 903 | 0 | diazine; pyrazines | Daphnia magna metabolite |
pyrazines | [no description available] | medium | 903 | 223 | diazine; pyrazines | Daphnia magna metabolite |
azetidine | [no description available] | medium | 3 | 0 | azacycloalkane; azetidines; saturated organic heteromonocyclic parent | |
pyrrolidine | [no description available] | medium | 10 | 0 | azacycloalkane; pyrrolidines; saturated organic heteromonocyclic parent | |
1h-tetrazole | [no description available] | medium | 11 | 0 | one-carbon compound; tetrazole | |
bms 665053 | [no description available] | medium | 1 | 0 | | |
phenol | [no description available] | medium | 8 | 0 | phenols | antiseptic drug; disinfectant; human xenobiotic metabolite; mouse metabolite |
benzotriazole | [no description available] | medium | 455 | 0 | benzotriazoles | environmental contaminant; xenobiotic |
5-tolyltriazole | [no description available] | medium | 12 | 0 | benzotriazoles | environmental contaminant; xenobiotic |
4,4'-bipyridyl | [no description available] | medium | 2 | 0 | bipyridine | |
4-phenylpyridine | [no description available] | medium | 1 | 0 | phenylpyridine | |
4-phenylpyrimidine | [no description available] | medium | 1 | 0 | biaryl; pyrimidines | |
4(5)-phenylimidazole | [no description available] | medium | 1 | 0 | | |
posaconazole | [no description available] | medium | 1,474 | 102 | aromatic ether; conazole antifungal drug; N-arylpiperazine; organofluorine compound; oxolanes; triazole antifungal drug; triazoles | trypanocidal drug |
2-(2-(acetylamino)-4-(n-(2-cyanoethyl)ethylamino)-5-methoxyphenyl)-5-amino-7-bromo-4-chloro-2h-benzotriazole | [no description available] | medium | 11 | 0 | | |
itraconazole | [no description available] | medium | 658 | 15 | aromatic ether; conazole antifungal drug; cyclic ketal; dichlorobenzene; dioxolane; N-arylpiperazine; triazole antifungal drug; triazoles | EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor; Hedgehog signaling pathway inhibitor; P450 inhibitor |
selenium | [no description available] | medium | 12 | 0 | chalcogen; nonmetal atom | micronutrient |
voriconazole | [no description available] | medium | 2,548 | 139 | conazole antifungal drug; difluorobenzene; pyrimidines; tertiary alcohol; triazole antifungal drug | P450 inhibitor |
amphotericin b | [no description available] | medium | 1,050 | 22 | antibiotic antifungal drug; macrolide antibiotic; polyene antibiotic | antiamoebic agent; antiprotozoal drug; bacterial metabolite |
triadimefon | [no description available] | medium | 215 | 0 | aromatic ether; hemiaminal ether; ketone; monochlorobenzenes; triazoles | |
suvorexant | [no description available] | medium | 191 | 41 | 1,3-benzoxazoles; aromatic amide; diazepine; organochlorine compound; triazoles | central nervous system depressant; orexin receptor antagonist |
norfloxacin | [no description available] | medium | 2 | 0 | fluoroquinolone antibiotic; N-arylpiperazine; quinolinemonocarboxylic acid; quinolone antibiotic; quinolone | antibacterial drug; DNA synthesis inhibitor; environmental contaminant; xenobiotic |
pravastatin | [no description available] | medium | 6 | 1 | 3-hydroxy carboxylic acid; carbobicyclic compound; carboxylic ester; hydroxy monocarboxylic acid; secondary alcohol; statin (semi-synthetic) | anticholesteremic drug; environmental contaminant; metabolite; xenobiotic |
atorvastatin | [no description available] | medium | 14 | 6 | aromatic amide; dihydroxy monocarboxylic acid; monofluorobenzenes; pyrroles; statin (synthetic) | environmental contaminant; xenobiotic |
glpg0634 | [no description available] | medium | 99 | 30 | | |
pyrene | [no description available] | medium | 8 | 0 | ortho- and peri-fused polycyclic arene | fluorescent probe; persistent organic pollutant |
ketorolac | [no description available] | medium | 5 | 0 | amino acid; aromatic ketone; monocarboxylic acid; pyrrolizines; racemate | analgesic; cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor; non-steroidal anti-inflammatory drug |
efinaconazole | [no description available] | medium | 130 | 24 | conazole antifungal drug; olefinic compound; organofluorine compound; piperidines; tertiary alcohol; tertiary amino compound; triazole antifungal drug | EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor |
lead | [no description available] | medium | 11 | 1 | carbon group element atom; elemental lead; metal atom | neurotoxin |
quinoxalines | [no description available] | medium | 92 | 2 | mancude organic heterobicyclic parent; naphthyridine; ortho-fused heteroarene | |
hydrazine | [no description available] | medium | 282 | 43 | azane; hydrazines | EC 4.3.1.10 (serine-sulfate ammonia-lyase) inhibitor |
selinexor | [no description available] | medium | 198 | 43 | | |
zolpidem | [no description available] | medium | 45 | 9 | imidazopyridine | central nervous system depressant; GABA agonist; sedative |
clonazepam | [no description available] | medium | 9 | 0 | 1,4-benzodiazepinone; monochlorobenzenes | anticonvulsant; anxiolytic drug; GABA modulator |
rufinamide | [no description available] | medium | 152 | 22 | aromatic amide; heteroarene | |
clobazam | [no description available] | medium | 7 | 0 | 1,4-benzodiazepinone; organochlorine compound | anticonvulsant; anxiolytic drug; GABA modulator |
ucb 34714 | [no description available] | medium | 3 | 0 | gamma-lactam; non-proteinogenic amino acid derivative | anticonvulsant |
phenobarbital | [no description available] | medium | 57 | 0 | barbiturates | anticonvulsant; drug allergen; excitatory amino acid antagonist; sedative |
diazepam | [no description available] | medium | 58 | 6 | 1,4-benzodiazepinone; organochlorine compound | anticonvulsant; anxiolytic drug; environmental contaminant; sedative; xenobiotic |
cannabidiol | [no description available] | medium | 9 | 0 | olefinic compound; phytocannabinoid; resorcinols | antimicrobial agent; plant metabolite |
valproic acid | [no description available] | medium | 29 | 2 | 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 |
stiripentol | [no description available] | medium | 6 | 0 | | |
lesinurad | [no description available] | medium | 76 | 16 | aryl sulfide; cyclopropanes; monocarboxylic acid; naphthalenes; organobromine compound; triazoles | uricosuric drug |
rizatriptan | [no description available] | medium | 324 | 99 | tryptamines | anti-inflammatory drug; serotonergic agonist; vasoconstrictor agent |
metconazole | [no description available] | medium | 15 | 0 | conazole fungicide; cyclopentanols; monochlorobenzenes; tertiary alcohol; triazole fungicide; triazoles | antifungal agrochemical; EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor |
isavuconazole | [no description available] | medium | 349 | 37 | 1,3-thiazoles; conazole antifungal drug; difluorobenzene; nitrile; tertiary alcohol; triazole antifungal drug | EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor; ergosterol biosynthesis inhibitor; orphan drug |
floxacillin | [no description available] | medium | 4 | 0 | penicillin allergen; penicillin | antibacterial drug |
prothioconazole | [no description available] | medium | 70 | 0 | cyclopropanes; monochlorobenzenes; tertiary alcohol; thiocarbonyl compound; triazoles | |
tadalafil | [no description available] | medium | 2 | 0 | benzodioxoles; pyrazinopyridoindole | EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor; vasodilator agent |
goniothalamin | [no description available] | medium | 1 | 0 | | |
piplartine | [no description available] | medium | 1 | 0 | cinnamamides; dicarboximide | |
2-piperidone | [no description available] | medium | 6 | 1 | delta-lactam; piperidones | EC 1.2.1.88 (L-glutamate gamma-semialdehyde dehydrogenase) inhibitor |
gold | [no description available] | medium | 53 | 1 | copper group element atom; elemental gold | |
triazophos | [no description available] | medium | 135 | 0 | organic thiophosphate; organothiophosphate insecticide | acaricide; agrochemical; EC 3.1.1.7 (acetylcholinesterase) inhibitor; nematicide |
difenoconazole | [no description available] | medium | 136 | 1 | aromatic ether; conazole fungicide; cyclic ketal; dioxolane; triazole fungicide; triazoles | antifungal agrochemical; EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor; environmental contaminant; xenobiotic |
iodine | [no description available] | medium | 21 | 0 | halide anion; monoatomic iodine | human metabolite |
azides | [no description available] | medium | 460 | 0 | pseudohalide anion | mitochondrial respiratory-chain inhibitor |
bay 85-3934 | [no description available] | medium | 30 | 10 | | |
zineb | [no description available] | medium | 14 | 0 | dithiocarbamate salt; macromolecule; zinc coordination entity | antifungal agrochemical |
hexaconazole | [no description available] | medium | 80 | 0 | dichlorobenzene; tertiary alcohol; triazoles | chelator |
abscisic acid | [no description available] | medium | 52 | 0 | 2-trans-abscisic acid | |
5-nitro-1,2,4-triazol-3-one | [no description available] | medium | 68 | 0 | | |
anthraquinone-2,6-disulfonate | [no description available] | medium | 1 | 0 | anthraquinone; arenesulfonic acid | |
chitosan | [no description available] | medium | 30 | 1 | | |
terconazole | [no description available] | medium | 211 | 19 | 1-(4-{[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-4-isopropylpiperazine | |
doravirine | [no description available] | medium | 93 | 30 | | |
sincalide | [no description available] | medium | 4 | 0 | oligopeptide | |
cholecystokinin | [no description available] | medium | 4 | 0 | | |
olanzapine | [no description available] | medium | 4 | 1 | benzodiazepine; N-arylpiperazine; N-methylpiperazine | antiemetic; dopaminergic antagonist; histamine antagonist; muscarinic antagonist; second generation antipsychotic; serotonergic antagonist; serotonin uptake inhibitor |
carboplatin | [no description available] | medium | 14 | 2 | | |
paclitaxel | [no description available] | medium | 51 | 7 | taxane diterpenoid; tetracyclic diterpenoid | antineoplastic agent; human metabolite; metabolite; microtubule-stabilising agent |
cobalt | [no description available] | medium | 41 | 0 | cobalt group element atom; metal allergen | micronutrient |
sirolimus | [no description available] | medium | 60 | 10 | 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 |
6h-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetamide, 4-(4-chlorophenyl)-n-(4-hydroxyphenyl)-2,3,9-trimethyl-, (6s)- | [no description available] | medium | 13 | 0 | organonitrogen heterocyclic compound; organosulfur heterocyclic compound | |
maraviroc | [no description available] | medium | 599 | 98 | tropane alkaloid | |
bis(diazo)benzidine | [no description available] | medium | 1 | 0 | | |
methionine | [no description available] | medium | 19 | 1 | aspartate family amino acid; L-alpha-amino acid; methionine zwitterion; methionine; proteinogenic amino acid | antidote to paracetamol poisoning; human metabolite; micronutrient; mouse metabolite; nutraceutical |
cysteine | [no description available] | medium | 43 | 1 | cysteinium | fundamental metabolite |
olaparib | [no description available] | medium | 12 | 0 | cyclopropanes; monofluorobenzenes; N-acylpiperazine; phthalazines | antineoplastic agent; apoptosis inducer; EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor |
kpt-185 | [no description available] | medium | 21 | 1 | | |
mrs 1220 | [no description available] | medium | 31 | 1 | quinazolines | |
inosinic acid | [no description available] | medium | 2 | 0 | inosine phosphate; purine ribonucleoside 5'-monophosphate | Escherichia coli metabolite; human metabolite; mouse metabolite |
inosine | [no description available] | medium | 13 | 0 | inosines; purines D-ribonucleoside | Escherichia coli metabolite; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite |
quinazolines | [no description available] | medium | 329 | 21 | azaarene; mancude organic heterobicyclic parent; ortho-fused heteroarene; quinazolines | |
ravuconazole | [no description available] | medium | 105 | 6 | 1,3-thiazoles; fluorobenzenes; nitrile; tertiary alcohol; triazoles | antifungal drug; antileishmanial agent; EC 1.14.14.154 (sterol 14alpha-demethylase) inhibitor; ergosterol biosynthesis inhibitor |
tebuconazole | [no description available] | medium | 384 | 0 | monochlorobenzenes; tertiary alcohol; triazoles | |
piperidines | [no description available] | medium | 262 | 19 | | |
liquid crystal polymer | [no description available] | medium | 8 | 0 | conazole fungicide; dichlorobenzene; organobromine compound; oxolanes; triazole fungicide; triazoles | antifungal agrochemical; EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor |
hydrochlorothiazide | [no description available] | medium | 3 | 0 | benzothiadiazine; organochlorine compound; sulfonamide | antihypertensive agent; diuretic; environmental contaminant; xenobiotic |
isocryptolepine | [no description available] | medium | 1 | 0 | | |
ketoconazole | [no description available] | medium | 225 | 11 | dichlorobenzene; dioxolane; ether; imidazoles; N-acylpiperazine; N-arylpiperazine | |
4-aminobenzoic acid | [no description available] | medium | 3 | 0 | aminobenzoic acid; aromatic amino-acid zwitterion | allergen; Escherichia coli metabolite; plant metabolite |
acetylcellulose | [no description available] | medium | 1 | 0 | | |
epoxiconazole | [no description available] | medium | 114 | 0 | epoxide; monochlorobenzenes; monofluorobenzenes; triazoles | |
cellulose | [no description available] | medium | 31 | 0 | glycoside | |
oleic acid | [no description available] | medium | 9 | 0 | octadec-9-enoic acid | antioxidant; Daphnia galeata metabolite; EC 3.1.1.1 (carboxylesterase) inhibitor; Escherichia coli metabolite; mouse metabolite; plant metabolite; solvent |
metribuzin | [no description available] | medium | 4 | 0 | 1,2,4-triazines; cyclic ketone; organic sulfide | agrochemical; environmental contaminant; herbicide; xenobiotic |
arsenic | [no description available] | medium | 12 | 0 | metalloid atom; pnictogen | micronutrient |
fluconazole | [no description available] | medium | 776 | 38 | conazole antifungal drug; difluorobenzene; tertiary alcohol; triazole antifungal drug | environmental contaminant; P450 inhibitor; xenobiotic |
MK-8353 | [no description available] | medium | 3 | 1 | aromatic ether; dihydropyridine; indazoles; methyl sulfide; N-alkylpyrrolidine; pyridines; pyrrolidinecarboxamide; secondary carboxamide; tertiary carboxamide; triazoles | antineoplastic agent; apoptosis inducer; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor |
sch772984 | [no description available] | medium | 1 | 0 | biaryl; indazoles; N-acylpiperazine; N-alkylpyrrolidine; N-arylpiperazine; pyridines; pyrimidines; pyrrolidinecarboxamide; secondary carboxamide; tertiary amino compound; tertiary carboxamide | analgesic; antineoplastic agent; apoptosis inducer; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor |
indazoles | [no description available] | medium | 47 | 3 | indazole | |
moxifloxacin | [no description available] | medium | 18 | 9 | aromatic ether; cyclopropanes; fluoroquinolone antibiotic; pyrrolidinopiperidine; quinolinemonocarboxylic acid; quinolone antibiotic; quinolone | antibacterial drug |
isatin | [no description available] | medium | 33 | 0 | indoledione | EC 1.4.3.4 (monoamine oxidase) inhibitor; plant metabolite |
maltodextrin | [no description available] | medium | 1 | 0 | | |
betadex | [no description available] | medium | 42 | 2 | cyclodextrin | |
deferasirox | [no description available] | medium | 658 | 116 | benzoic acids; monocarboxylic acid; phenols; triazoles | iron chelator |
rolipram | [no description available] | medium | 6 | 0 | pyrrolidin-2-ones | antidepressant; EC 3.1.4.* (phosphoric diester hydrolase) inhibitor |
pulmicort | [no description available] | medium | 4 | 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 |
roflumilast | [no description available] | medium | 1 | 0 | aromatic ether; benzamides; chloropyridine; cyclopropanes; organofluorine compound | anti-asthmatic drug; phosphodiesterase IV inhibitor |
cilomilast | [no description available] | medium | 2 | 0 | methoxybenzenes | |
alpha-aminopyridine | [no description available] | medium | 39 | 5 | | |
ceefourin 1 | [no description available] | medium | 5 | 0 | | |
daunorubicin | [no description available] | medium | 11 | 1 | aminoglycoside antibiotic; anthracycline; p-quinones; tetracenequinones | antineoplastic agent; bacterial metabolite |
acridines | [no description available] | medium | 51 | 0 | acridines; mancude organic heterotricyclic parent; polycyclic heteroarene | genotoxin |
urea | [no description available] | medium | 89 | 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 |
methampicillin | [no description available] | medium | 54 | 0 | monochlorobenzenes; tertiary alcohol; triazoles | brassinosteroid biosynthesis inhibitor |
prostratin | [no description available] | medium | 5 | 0 | | |
bryostatin 1 | [no description available] | medium | 7 | 0 | | |
propiconazole | [no description available] | medium | 273 | 0 | conazole fungicide; cyclic ketal; dichlorobenzene; triazole fungicide; triazoles | antifungal agrochemical; EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor; environmental contaminant; xenobiotic |
uridine | [no description available] | medium | 21 | 0 | uridines | drug metabolite; fundamental metabolite; human metabolite |
granite | [no description available] | medium | 1 | 0 | triazolopyrimidines | |
nitrates | [no description available] | medium | 22 | 0 | monovalent inorganic anion; nitrogen oxoanion; reactive nitrogen species | |
dactolisib | [no description available] | medium | 8 | 0 | imidazoquinoline; nitrile; quinolines; ring assembly; ureas | antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; mTOR inhibitor |
kojic acid | [no description available] | medium | 6 | 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 |
adenosine monophosphate | [no description available] | medium | 17 | 0 | adenosine 5'-phosphate; purine ribonucleoside 5'-monophosphate | adenosine A1 receptor agonist; cofactor; EC 3.1.3.1 (alkaline phosphatase) inhibitor; EC 3.1.3.11 (fructose-bisphosphatase) inhibitor; fundamental metabolite; micronutrient; nutraceutical |
calixarenes | [no description available] | medium | 30 | 0 | | |
Prothioconazole-desthio | [no description available] | medium | 11 | 0 | organochlorine compound | |
devrinol | [no description available] | medium | 1 | 0 | aromatic ether; monocarboxylic acid amide; naphthalenes | |
alanine | [no description available] | medium | 58 | 1 | alanine zwitterion; alanine; L-alpha-amino acid; proteinogenic amino acid; pyruvate family amino acid | EC 4.3.1.15 (diaminopropionate ammonia-lyase) inhibitor; fundamental metabolite |
metalaxyl | [no description available] | medium | 18 | 0 | alanine derivative; aromatic amide; carboxamide; ether; methyl ester | |
triticonazole | [no description available] | medium | 20 | 0 | | |
cyclopentane | [no description available] | medium | 36 | 0 | cycloalkane; cyclopentanes; volatile organic compound | non-polar solvent |
TAK-580 | [no description available] | medium | 1 | 0 | 1,3-thiazolecarboxamide; aminopyrimidine; chloropyridine; organofluorine compound; pyrimidinecarboxamide; secondary carboxamide | antineoplastic agent; apoptosis inducer; B-Raf inhibitor |
paclobutrazol | [no description available] | medium | 212 | 0 | | |
pymetrozine | [no description available] | medium | 1 | 0 | 1,2,4-triazines; pyridines | antifeedant; environmental contaminant; TRPV channel modulator; xenobiotic |
ribavirin | [no description available] | medium | 39 | 2 | 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 |
acetaminophen | [no description available] | medium | 34 | 3 | acetamides; phenols | antipyretic; cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor; cyclooxygenase 3 inhibitor; environmental contaminant; ferroptosis inducer; geroprotector; hepatotoxic agent; human blood serum metabolite; non-narcotic analgesic; non-steroidal anti-inflammatory drug; xenobiotic |
troglitazone | [no description available] | medium | 4 | 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 |
nefazodone | [no description available] | medium | 490 | 150 | aromatic ether; monochlorobenzenes; N-alkylpiperazine; N-arylpiperazine; triazoles | alpha-adrenergic antagonist; analgesic; antidepressant; serotonergic antagonist; serotonin uptake inhibitor |
amiodarone | [no description available] | medium | 10 | 0 | 1-benzofurans; aromatic ketone; organoiodine compound; tertiary amino compound | cardiovascular drug |
nicotine | [no description available] | medium | 17 | 1 | 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 |
amphetamine | [no description available] | medium | 15 | 1 | primary amine | |
cocaine | [no description available] | medium | 24 | 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 |
morphine | [no description available] | medium | 20 | 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 |
dicyclohexylcarbodiimide | [no description available] | medium | 8 | 0 | carbodiimide | ATP synthase inhibitor; cross-linking reagent; peptide coupling reagent |
ferulic acid | [no description available] | medium | 1 | 0 | ferulic acids | anti-inflammatory agent; antioxidant; apoptosis inhibitor; cardioprotective agent; MALDI matrix material; plant metabolite |
tannins | [no description available] | medium | 4 | 0 | | |
adamantane | [no description available] | medium | 145 | 10 | adamantanes; polycyclic alkane | |
niacinamide | [no description available] | medium | 32 | 2 | 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 |
tofacitinib | [no description available] | medium | 25 | 1 | N-acylpiperidine; nitrile; pyrrolopyrimidine; tertiary amino compound | antirheumatic drug; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor |
zidovudine | [no description available] | medium | 23 | 4 | azide; pyrimidine 2',3'-dideoxyribonucleoside | antimetabolite; antiviral drug; HIV-1 reverse transcriptase inhibitor |
1,1-diphenyl-2-picrylhydrazyl | [no description available] | medium | 23 | 0 | | |
curcumin | [no description available] | medium | 17 | 0 | aromatic ether; beta-diketone; diarylheptanoid; enone; polyphenol | anti-inflammatory agent; antifungal agent; antineoplastic agent; biological pigment; contraceptive drug; dye; EC 1.1.1.205 (IMP dehydrogenase) inhibitor; EC 1.1.1.21 (aldehyde reductase) inhibitor; EC 1.1.1.25 (shikimate dehydrogenase) inhibitor; EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor; EC 1.8.1.9 (thioredoxin reductase) inhibitor; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor; EC 3.5.1.98 (histone deacetylase) inhibitor; flavouring agent; food colouring; geroprotector; hepatoprotective agent; immunomodulator; iron chelator; ligand; lipoxygenase inhibitor; metabolite; neuroprotective agent; nutraceutical; radical scavenger |
pyrrolopyrimidine | [no description available] | medium | 3 | 0 | | |
dalteparin | [no description available] | medium | 1 | 1 | | |
gilteritinib | [no description available] | medium | 4 | 0 | aromatic amine; monomethoxybenzene; N-methylpiperazine; oxanes; piperidines; primary carboxamide; pyrazines; secondary amino compound | antineoplastic agent; apoptosis inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor |
penconazole | [no description available] | medium | 70 | 0 | dichlorobenzene; triazoles | |
mometasone furoate | [no description available] | medium | 1 | 0 | 11beta-hydroxy steroid; 2-furoate ester; 20-oxo steroid; 3-oxo-Delta(1),Delta(4)-steroid; organochlorine compound; steroid ester | anti-allergic agent; anti-inflammatory drug |
prednisolone | [no description available] | medium | 21 | 5 | 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 |
trinitrotoluene | [no description available] | medium | 11 | 0 | trinitrotoluene | explosive |
cyclonite | [no description available] | medium | 10 | 0 | 1,3,5-triazinanes; N-nitro compound | explosive |
octogen | [no description available] | medium | 3 | 0 | N-nitro compound; tetrazocane | explosive |
durapatite | [no description available] | medium | 2 | 0 | | |
ethane | [no description available] | medium | 1 | 0 | alkane; gas molecular entity | plant metabolite; refrigerant |
tacrine | [no description available] | medium | 11 | 0 | acridines; aromatic amine | EC 3.1.1.7 (acetylcholinesterase) inhibitor |
carfilzomib | [no description available] | medium | 11 | 2 | epoxide; morpholines; tetrapeptide | antineoplastic agent; proteasome inhibitor |
uniconazole | [no description available] | medium | 75 | 0 | monochlorobenzenes; secondary alcohol; triazoles | |
phosphorus | [no description available] | medium | 13 | 1 | monoatomic phosphorus; nonmetal atom; pnictogen | macronutrient |
haloperidol | [no description available] | medium | 27 | 3 | aromatic ketone; hydroxypiperidine; monochlorobenzenes; organofluorine compound; tertiary alcohol | antidyskinesia agent; antiemetic; dopaminergic antagonist; first generation antipsychotic; serotonergic antagonist |
nsc 23766 | [no description available] | medium | 1 | 0 | hydrochloride | antiviral agent; apoptosis inducer; EC 3.6.5.2 (small monomeric GTPase) inhibitor; muscarinic antagonist |
biotin | [no description available] | medium | 8 | 0 | biotins; vitamin B7 | coenzyme; cofactor; Escherichia coli metabolite; fundamental metabolite; human metabolite; mouse metabolite; nutraceutical; prosthetic group; Saccharomyces cerevisiae metabolite |
carfentrazone-ethyl | [no description available] | medium | 15 | 0 | ethyl ester | proherbicide |
malondialdehyde | [no description available] | medium | 46 | 1 | dialdehyde | biomarker |
carbostyril | [no description available] | medium | 54 | 4 | monohydroxyquinoline; quinolone | bacterial xenobiotic metabolite |
menthol | [no description available] | medium | 3 | 0 | p-menthane monoterpenoid; secondary alcohol | volatile oil component |
3-hydroxybutyric acid | [no description available] | medium | 2 | 0 | (omega-1)-hydroxy fatty acid; 3-hydroxy monocarboxylic acid; hydroxybutyric acid | human metabolite |
1,3-dipropyl-8-cyclopentylxanthine | [no description available] | medium | 156 | 0 | oxopurine | adenosine A1 receptor antagonist; EC 3.1.4.* (phosphoric diester hydrolase) inhibitor |
4-phenyl-1,2,4-triazoline-3,5-dione | [no description available] | medium | 23 | 0 | | |
formazans | [no description available] | medium | 4 | 0 | | |
nnd 502 | [no description available] | medium | 20 | 0 | dichlorobenzene | |
terbinafine | [no description available] | medium | 125 | 4 | acetylenic compound; allylamine antifungal drug; enyne; naphthalenes; tertiary amine | EC 1.14.13.132 (squalene monooxygenase) inhibitor; P450 inhibitor; sterol biosynthesis inhibitor |
sorafenib | [no description available] | medium | 14 | 2 | (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 |
erlotinib hydrochloride | [no description available] | medium | 12 | 1 | hydrochloride; terminal acetylenic compound | antineoplastic agent; protein kinase inhibitor |
tenofovir | [no description available] | medium | 42 | 16 | nucleoside analogue; phosphonic acids | antiviral drug; drug metabolite; HIV-1 reverse transcriptase inhibitor |
monobutyl phthalate | [no description available] | medium | 2 | 0 | phthalic acid monoester | |
miconazole | [no description available] | medium | 59 | 5 | dichlorobenzene; ether; imidazoles | |
2-ethylhexanoic acid | [no description available] | medium | 1 | 0 | branched-chain fatty acid | |
flusilazole | [no description available] | medium | 45 | 0 | conazole fungicide; monofluorobenzenes; organosilicon compound; triazole fungicide; triazoles | antifungal agrochemical; EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor; environmental contaminant; xenobiotic |
n-butoxyacetic acid | [no description available] | medium | 1 | 0 | carboxylic acid | |
ramelteon | [no description available] | medium | 17 | 3 | indanes | |
bortezomib | [no description available] | medium | 25 | 3 | amino acid amide; L-phenylalanine derivative; pyrazines | antineoplastic agent; antiprotozoal drug; protease inhibitor; proteasome inhibitor |
enclomiphene | [no description available] | medium | 153 | 64 | | |
letrozole | [no description available] | medium | 1,823 | 440 | nitrile; triazoles | antineoplastic agent; EC 1.14.14.14 (aromatase) inhibitor |
thiophenes | [no description available] | medium | 115 | 12 | mancude organic heteromonocyclic parent; monocyclic heteroarene; thiophenes; volatile organic compound | non-polar solvent |
pyrimidinones | [no description available] | medium | 70 | 1 | | |
gsk2194069 | [no description available] | medium | 2 | 0 | | |
azd3965 | [no description available] | medium | 1 | 0 | | |
methotrexate | [no description available] | medium | 43 | 15 | 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 |
entinostat | [no description available] | medium | 5 | 0 | benzamides; carbamate ester; primary amino compound; pyridines; substituted aniline | antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor |
diniconazole | [no description available] | medium | 34 | 0 | dichlorobenzene; olefinic compound; secondary alcohol; triazoles | |
pentylenetetrazole | [no description available] | medium | 38 | 0 | organic heterobicyclic compound; organonitrogen heterocyclic compound | |
indocyanine green | [no description available] | medium | 2 | 0 | 1,1-diunsubstituted alkanesulfonate; benzoindole; cyanine dye | |
acetophenone | [no description available] | medium | 1 | 0 | acetophenones | animal metabolite; photosensitizing agent; xenobiotic |
benzyloxycarbonylvalyl-alanyl-aspartyl fluoromethyl ketone | [no description available] | medium | 2 | 0 | | |
sm 164 | [no description available] | medium | 19 | 0 | benzenes; organic heterobicyclic compound; secondary carboxamide; triazoles | antineoplastic agent; apoptosis inducer; radiosensitizing agent |
arabinogalactan | [no description available] | medium | 2 | 0 | | |
silver | [no description available] | medium | 53 | 1 | copper group element atom; elemental silver | Escherichia coli metabolite |
glycolipids | [no description available] | medium | 12 | 0 | | |
lignans | [no description available] | medium | 17 | 1 | | |
celecoxib | [no description available] | medium | 18 | 3 | organofluorine compound; pyrazoles; sulfonamide; toluenes | cyclooxygenase 2 inhibitor; geroprotector; non-narcotic analgesic; non-steroidal anti-inflammatory drug |
bromide | [no description available] | medium | 14 | 0 | halide anion; monoatomic bromine | |
dolutegravir | [no description available] | medium | 8 | 3 | difluorobenzene; monocarboxylic acid amide; organic heterotricyclic compound; secondary carboxamide | HIV-1 integrase inhibitor |
chiniofon | [no description available] | medium | 4 | 0 | | |
dinoprostone | [no description available] | medium | 54 | 1 | prostaglandins E | human metabolite; mouse metabolite; oxytocic |
warfarin | [no description available] | medium | 111 | 6 | benzenes; hydroxycoumarin; methyl ketone | |
chloroacetamide | [no description available] | medium | 1 | 0 | | |
dasatinib | [no description available] | medium | 11 | 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 |
crizotinib | [no description available] | medium | 10 | 2 | 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine | antineoplastic agent; biomarker; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor |
pyrachlostrobin | [no description available] | medium | 27 | 0 | aromatic ether; carbamate ester; carbanilate fungicide; methoxycarbanilate strobilurin antifungal agent; monochlorobenzenes; pyrazoles | antifungal agrochemical; environmental contaminant; mitochondrial cytochrome-bc1 complex inhibitor; xenobiotic |
kresoxim-methyl | [no description available] | medium | 10 | 0 | aromatic ether; methoxyiminoacetate strobilurin antifungal agent; methyl ester; oxime O-ether | antifungal agrochemical; environmental contaminant; mitochondrial cytochrome-bc1 complex inhibitor; xenobiotic |
systhane | [no description available] | medium | 87 | 0 | monochlorobenzenes; nitrile; triazoles | |
chalcone | [no description available] | medium | 32 | 0 | chalcone | EC 3.2.1.1 (alpha-amylase) inhibitor |
deferoxamine | [no description available] | medium | 199 | 22 | acyclic desferrioxamine | bacterial metabolite; ferroptosis inhibitor; iron chelator; siderophore |
(5-(2,4-bis((3s)-3-methylmorpholin-4-yl)pyrido(2,3-d)pyrimidin-7-yl)-2-methoxyphenyl)methanol | [no description available] | medium | 1 | 0 | benzyl alcohols; morpholines; pyridopyrimidine; tertiary amino compound | antineoplastic agent; apoptosis inducer; mTOR inhibitor |
azoxystrobin | [no description available] | medium | 54 | 0 | aryloxypyrimidine; enoate ester; enol ether; methoxyacrylate strobilurin antifungal agent; methyl ester; nitrile | antifungal agrochemical; environmental contaminant; mitochondrial cytochrome-bc1 complex inhibitor; quinone outside inhibitor; xenobiotic |
cyproconazole | [no description available] | medium | 46 | 0 | cyclopropanes; monochlorobenzenes; tertiary alcohol; triazoles | |
cyclin d1 | [no description available] | medium | 25 | 4 | | |
1-hydroxybenzotriazole | [no description available] | medium | 103 | 0 | benzotriazoles | |
triphenylphosphine | [no description available] | medium | 1 | 0 | benzenes; tertiary phosphine | NMR chemical shift reference compound; reducing agent |
temozolomide | [no description available] | medium | 9 | 0 | imidazotetrazine; monocarboxylic acid amide; triazene derivative | alkylating agent; antineoplastic agent; prodrug |
gsk525762a | [no description available] | medium | 31 | 0 | benzodiazepine | |
pelabresib | [no description available] | medium | 1 | 0 | monochlorobenzenes; organic heterotricyclic compound; primary carboxamide | antineoplastic agent; bromodomain-containing protein 4 inhibitor |
potassium oxonate | [no description available] | medium | 1 | 0 | organic molecular entity | |
allopurinol | [no description available] | medium | 68 | 5 | nucleobase analogue; organic heterobicyclic compound | antimetabolite; EC 1.17.3.2 (xanthine oxidase) inhibitor; gout suppressant; radical scavenger |
oxonic acid | [no description available] | medium | 5 | 0 | 1,3,5-triazines; monocarboxylic acid | |
uric acid | [no description available] | medium | 42 | 11 | uric acid | Escherichia coli metabolite; human metabolite; mouse metabolite |
imidazole-4-carboxamide | [no description available] | medium | 1 | 0 | | |
aminoimidazole carboxamide | [no description available] | medium | 27 | 0 | aminoimidazole; monocarboxylic acid amide | mouse metabolite |
1,2,4-triazole-3-carboxamide | [no description available] | medium | 9 | 0 | aromatic amide; monocarboxylic acid amide; primary carboxamide; triazoles | drug metabolite; human urinary metabolite |
tretinoin | [no description available] | medium | 43 | 1 | retinoic acid; vitamin A | anti-inflammatory agent; antineoplastic agent; antioxidant; AP-1 antagonist; human metabolite; keratolytic drug; retinoic acid receptor agonist; retinoid X receptor agonist; signalling molecule |
micafungin | [no description available] | medium | 114 | 6 | antibiotic antifungal drug; echinocandin | antiinfective agent |
thymidine | [no description available] | medium | 39 | 0 | pyrimidine 2'-deoxyribonucleoside | Escherichia coli metabolite; human metabolite; metabolite; mouse metabolite |
acetamide | [no description available] | medium | 7 | 0 | acetamides; carboximidic acid; monocarboxylic acid amide; N-acylammonia | |
fenbendazole | [no description available] | medium | 1 | 0 | aryl sulfide; benzimidazoles; carbamate ester | antinematodal drug |
gibberellins | [no description available] | medium | 142 | 0 | | |
sodium azide | [no description available] | medium | 16 | 0 | inorganic sodium salt | antibacterial agent; explosive; mitochondrial respiratory-chain inhibitor; mutagen |
hydrazoic acid | [no description available] | medium | 2 | 0 | nitrogen hydride | |
carvone | [no description available] | medium | 4 | 1 | botanical anti-fungal agent; carvones | allergen |
favipiravir | [no description available] | medium | 2 | 0 | hydroxypyrazine; organofluorine compound; primary carboxamide | anticoronaviral agent; antiviral drug; EC 2.7.7.48 (RNA-directed RNA polymerase) inhibitor |
s 8932 | [no description available] | medium | 3 | 0 | aromatic amine; C-nucleoside; carboxylic ester; nitrile; phosphoramidate ester; pyrrolotriazine | anticoronaviral agent; antiviral drug; prodrug |
oxadiazoles | [no description available] | medium | 143 | 1 | | |
benzofurans | [no description available] | medium | 40 | 0 | | |
maneb | [no description available] | medium | 14 | 0 | | |
nabam | [no description available] | medium | 11 | 0 | dithiocarbamic acids | |
2-oxindole | [no description available] | medium | 6 | 0 | gamma-lactam; indolinone | |
adenosine | [no description available] | medium | 380 | 2 | adenosines; purines D-ribonucleoside | analgesic; anti-arrhythmia drug; fundamental metabolite; human metabolite; vasodilator agent |
alpha-synuclein | [no description available] | medium | 4 | 0 | | |
lysine | [no description available] | medium | 20 | 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 |
rhodium | [no description available] | medium | 64 | 0 | cobalt group element atom | |
thiosemicarbazide | [no description available] | medium | 18 | 0 | hydrazines; thiocarboxamide; thioureas | |
naproxen | [no description available] | medium | 17 | 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 |
deferiprone | [no description available] | medium | 137 | 4 | 4-pyridones | iron chelator; protective agent |
mirtazapine | [no description available] | medium | 28 | 0 | benzazepine; tetracyclic antidepressant | alpha-adrenergic antagonist; anxiolytic drug; H1-receptor antagonist; histamine antagonist; oneirogen; serotonergic antagonist |
mln 8237 | [no description available] | medium | 3 | 0 | benzazepine | |
losartan potassium | [no description available] | medium | 31 | 4 | | |
4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile | [no description available] | medium | 18 | 0 | monochlorobenzenes; nitrile; triazoles | |
ozone | [no description available] | medium | 22 | 0 | elemental molecule; gas molecular entity; reactive oxygen species; triatomic oxygen | antiseptic drug; disinfectant; electrophilic reagent; greenhouse gas; mutagen; oxidising agent; tracer |
pheophytin a | [no description available] | medium | 8 | 0 | | |
4-hydroxyphenylethanol | [no description available] | medium | 2 | 0 | phenols | anti-arrhythmia drug; antioxidant; cardiovascular drug; fungal metabolite; geroprotector; plant metabolite; protective agent |
phenylethyl alcohol | [no description available] | medium | 2 | 0 | benzenes; primary alcohol | Aspergillus metabolite; fragrance; plant growth retardant; plant metabolite; Saccharomyces cerevisiae metabolite |
cem 101 | [no description available] | medium | 79 | 13 | | |
mk-7655 | [no description available] | medium | 2 | 0 | | |
fluxapyroxad | [no description available] | medium | 3 | 0 | anilide fungicide; aromatic amide; biphenyls; pyrazoles; trifluorobenzene | antifungal agrochemical; EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor |
ew-7197 | [no description available] | medium | 21 | 1 | | |
pectins | [no description available] | medium | 3 | 1 | D-galactopyranuronic acid | |
acetamidine | [no description available] | medium | 2 | 0 | carboxamidine | |
thioacetamide | [no description available] | medium | 7 | 0 | thiocarboxamide | hepatotoxic agent |
lapatinib | [no description available] | medium | 41 | 10 | furans; organochlorine compound; organofluorine compound; quinazolines | antineoplastic agent; tyrosine kinase inhibitor |
glyceollin | [no description available] | medium | 2 | 0 | organic heteropentacyclic compound | |
ether | [no description available] | medium | 4 | 0 | ether; volatile organic compound | inhalation anaesthetic; non-polar solvent; refrigerant |
ergosterol | [no description available] | medium | 65 | 0 | 3beta-hydroxy-Delta(5)-steroid; 3beta-sterol; ergostanoid; phytosterols | fungal metabolite; Saccharomyces cerevisiae metabolite |
methane | [no description available] | medium | 83 | 2 | alkane; gas molecular entity; mononuclear parent hydride; one-carbon compound | bacterial metabolite; fossil fuel; greenhouse gas |
carbene | [no description available] | medium | 63 | 0 | carbene; methanediyl | |
beta-lactams | [no description available] | medium | 15 | 0 | beta-lactam antibiotic allergen; beta-lactam | |
chlorpyrifos-methyl | [no description available] | medium | 1 | 0 | chloropyridine; organic thiophosphate | acaricide; agrochemical; EC 3.1.1.7 (acetylcholinesterase) inhibitor; environmental contaminant; insecticide; xenobiotic |
chlorpyrifos | [no description available] | medium | 36 | 0 | chloropyridine; organic thiophosphate | acaricide; agrochemical; EC 3.1.1.7 (acetylcholinesterase) inhibitor; EC 3.1.1.8 (cholinesterase) inhibitor; environmental contaminant; insecticide; xenobiotic |
pyrethrins | [no description available] | medium | 51 | 0 | | |
cyhalothrin | [no description available] | medium | 10 | 0 | aromatic ether; cyclopropanecarboxylate ester; nitrile; organochlorine compound; organofluorine compound | agrochemical; pyrethroid ester acaricide; pyrethroid ester insecticide |
phenylalanine | [no description available] | medium | 29 | 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 |
d-alpha tocopherol | [no description available] | medium | 19 | 1 | alpha-tocopherol | algal metabolite; antiatherogenic agent; anticoagulant; antioxidant; antiviral agent; EC 2.7.11.13 (protein kinase C) inhibitor; immunomodulator; micronutrient; nutraceutical; plant metabolite |
tryptophan | [no description available] | medium | 32 | 1 | 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 |
arachidonic acid | [no description available] | medium | 47 | 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 |
indole-3-carbaldehyde | [no description available] | medium | 1 | 0 | heteroarenecarbaldehyde; indole alkaloid; indoles | bacterial metabolite; human xenobiotic metabolite; marine metabolite; plant metabolite |
palladium | [no description available] | medium | 74 | 1 | metal allergen; nickel group element atom; platinum group metal atom | |
melatonin | [no description available] | medium | 17 | 1 | acetamides; tryptamines | anticonvulsant; central nervous system depressant; geroprotector; hormone; human metabolite; immunological adjuvant; mouse metabolite; radical scavenger |
sitagliptin phosphate | [no description available] | medium | 777 | 221 | | |
sulfanilamide | [no description available] | medium | 6 | 0 | substituted aniline; sulfonamide antibiotic; sulfonamide | antibacterial agent; drug allergen; EC 4.2.1.1 (carbonic anhydrase) inhibitor |
titanium | [no description available] | medium | 18 | 1 | titanium group element atom | |
titanium dioxide | [no description available] | medium | 13 | 1 | titanium oxides | food colouring |
nitrofurantoin | [no description available] | medium | 1 | 0 | imidazolidine-2,4-dione; nitrofuran antibiotic; organonitrogen heterocyclic antibiotic; organooxygen heterocyclic antibiotic | antibacterial drug; antiinfective agent; hepatotoxic agent |
transforming growth factor beta | [no description available] | medium | 30 | 1 | | |
azamulin | [no description available] | medium | 7 | 0 | | |
latoconazole | [no description available] | medium | 6 | 0 | conazole antifungal drug; imidazole antifungal drug | |
ruthenium | [no description available] | medium | 53 | 0 | iron group element atom; platinum group metal atom | |
guanosine monophosphate | [no description available] | medium | 3 | 0 | guanosine 5'-phosphate; purine ribonucleoside 5'-monophosphate | biomarker; Escherichia coli metabolite; metabolite; mouse metabolite |
pyruvic acid | [no description available] | medium | 7 | 0 | 2-oxo monocarboxylic acid | cofactor; fundamental metabolite |
carbohydrazide | [no description available] | medium | 5 | 0 | carbohydrazide; one-carbon compound | |
diphenyl sulfoxide | [no description available] | medium | 1 | 0 | sulfoxide | |
platinum | [no description available] | medium | 22 | 0 | elemental platinum; nickel group element atom; platinum group metal atom | |
thiophane | [no description available] | medium | 1 | 0 | saturated organic heteromonocyclic parent; tetrahydrothiophenes | |
sta 9090 | [no description available] | medium | 112 | 13 | ring assembly; triazoles | |
boranes | [no description available] | medium | 7 | 0 | boranes; mononuclear parent hydride | |
cyanamide | [no description available] | medium | 1 | 0 | nitrile; one-carbon compound | EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor |
ametoctradin | [no description available] | medium | 5 | 0 | aromatic amine; triazolopyrimidines | antifungal agrochemical; mitochondrial cytochrome-bc1 complex inhibitor |
shikimic acid | [no description available] | medium | 2 | 1 | alpha,beta-unsaturated monocarboxylic acid; cyclohexenecarboxylic acid; hydroxy monocarboxylic acid | Escherichia coli metabolite; plant metabolite; Saccharomyces cerevisiae metabolite |
shikimic acid | [no description available] | medium | 2 | 0 | alpha,beta-unsaturated monocarboxylic acid; cyclohexenecarboxylic acid; hydroxy monocarboxylic acid | Escherichia coli metabolite; plant metabolite; Saccharomyces cerevisiae metabolite |
1,3,4-oxadiazole | [no description available] | medium | 14 | 0 | | |
mannose | [no description available] | medium | 11 | 0 | D-aldohexose; D-mannose; mannopyranose | metabolite |
2-methyl-4-chlorophenoxyacetic acid | [no description available] | medium | 4 | 0 | chlorophenoxyacetic acid; monochlorobenzenes | environmental contaminant; phenoxy herbicide; synthetic auxin |
metolachlor | [no description available] | medium | 7 | 0 | aromatic amide; benzenes; ether; organochlorine compound | |
cefepime | [no description available] | medium | 10 | 1 | cephalosporin; oxime O-ether | antibacterial drug |
cephalosporin c | [no description available] | medium | 37 | 0 | cephalosporin | fungal metabolite |
nevirapine | [no description available] | medium | 7 | 0 | cyclopropanes; dipyridodiazepine | antiviral drug; HIV-1 reverse transcriptase inhibitor |
bromphenol blue | [no description available] | medium | 1 | 0 | 2,1-benzoxathiole; arenesulfonate ester; organobromine compound; phenols; sultone | acid-base indicator; dye; two-colour indicator |
emtricitabine | [no description available] | medium | 13 | 7 | monothioacetal; nucleoside analogue; organofluorine compound; pyrimidone | antiviral drug; HIV-1 reverse transcriptase inhibitor |
lamivudine | [no description available] | medium | 27 | 13 | 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 |
fumarates | [no description available] | medium | 10 | 1 | butenedioate; C4-dicarboxylate | human metabolite; metabolite; Saccharomyces cerevisiae metabolite |
iridium | [no description available] | medium | 18 | 1 | cobalt group element atom; platinum group metal atom | |
oxycodone | [no description available] | medium | 7 | 1 | organic heteropentacyclic compound; semisynthetic derivative | antitussive; mu-opioid receptor agonist; opioid analgesic |
trk 820 | [no description available] | medium | 2 | 0 | phenanthrenes | |
morphinans | [no description available] | medium | 5 | 0 | isoquinoline alkaloid fundamental parent; morphinane alkaloid | |
lactoferrin | [no description available] | medium | 6 | 0 | | |
meglumine antimoniate | [no description available] | medium | 2 | 0 | | |
hydrogen | [no description available] | medium | 38 | 1 | elemental hydrogen; elemental molecule; gas molecular entity | antioxidant; electron donor; food packaging gas; fuel; human metabolite |
ciprofloxacin | [no description available] | medium | 25 | 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 |
urazole | [no description available] | medium | 18 | 0 | | |
colistin | [no description available] | medium | 4 | 0 | | |
azacitidine | [no description available] | medium | 23 | 2 | N-glycosyl-1,3,5-triazine; nucleoside analogue | antineoplastic agent |
molnupiravir | [no description available] | medium | 1 | 0 | isopropyl ester; ketoxime; nucleoside analogue | anticoronaviral agent; antiviral drug; prodrug |
nirmatrelvir | [no description available] | medium | 1 | 0 | azabicyclohexane; nitrile; organofluorine compound; pyrrolidin-2-ones; pyrrolidinecarboxamide; secondary carboxamide; tertiary carboxamide | anticoronaviral agent; EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor |
cytidine | [no description available] | medium | 7 | 0 | cytidines | Escherichia coli metabolite; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite |
proline | [no description available] | medium | 31 | 1 | amino acid zwitterion; glutamine family amino acid; L-alpha-amino acid; proline; proteinogenic amino acid | algal metabolite; compatible osmolytes; Escherichia coli metabolite; micronutrient; mouse metabolite; nutraceutical; Saccharomyces cerevisiae metabolite |
leucine | [no description available] | medium | 18 | 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 |
eszopiclone | [no description available] | medium | 6 | 0 | zopiclone | central nervous system depressant; sedative |
estriol | [no description available] | medium | 3 | 0 | 16alpha-hydroxy steroid; 17beta-hydroxy steroid; 3-hydroxy steroid | estrogen; human metabolite; human xenobiotic metabolite; mouse metabolite |
dehydroepiandrosterone | [no description available] | medium | 15 | 1 | 17-oxo steroid; 3beta-hydroxy-Delta(5)-steroid; androstanoid | androgen; human metabolite; mouse metabolite |
estrone | [no description available] | medium | 56 | 20 | 17-oxo steroid; 3-hydroxy steroid; phenolic steroid; phenols | antineoplastic agent; bone density conservation agent; estrogen; human metabolite; mouse metabolite |
azd2014 | [no description available] | medium | 3 | 0 | | |
anastrozole | [no description available] | medium | 1,320 | 302 | nitrile; triazoles | antineoplastic agent; EC 1.14.14.14 (aromatase) inhibitor |
tris(2-pyridylmethyl)amine | [no description available] | medium | 1 | 0 | | |
perampanel | [no description available] | medium | 2 | 0 | bipyridines; nitrile; pyridone | AMPA receptor antagonist; anticonvulsant |
rifampin | [no description available] | medium | 27 | 5 | 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 |
carbamazepine | [no description available] | medium | 30 | 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 |
beryllium | [no description available] | medium | 1 | 0 | alkaline earth metal atom; elemental beryllium; metal allergen | adjuvant; carcinogenic agent; epitope |
glycosides | [no description available] | medium | 65 | 1 | | |
adenine | [no description available] | medium | 78 | 4 | 6-aminopurines; purine nucleobase | Daphnia magna metabolite; Escherichia coli metabolite; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite |
pci 32765 | [no description available] | medium | 10 | 1 | acrylamides; aromatic amine; aromatic ether; N-acylpiperidine; pyrazolopyrimidine; tertiary carboxamide | antineoplastic agent; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor |
abt-199 | [no description available] | medium | 16 | 2 | aromatic ether; C-nitro compound; monochlorobenzenes; N-alkylpiperazine; N-arylpiperazine; N-sulfonylcarboxamide; oxanes; pyrrolopyridine | antineoplastic agent; apoptosis inducer; B-cell lymphoma 2 inhibitor |
aspirin | [no description available] | medium | 35 | 2 | 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 |
riamilovir | [no description available] | medium | 18 | 0 | | |
tamoxifen | [no description available] | medium | 854 | 222 | 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 |
fulvestrant | [no description available] | medium | 140 | 27 | 17beta-hydroxy steroid; 3-hydroxy steroid; organofluorine compound; sulfoxide | antineoplastic agent; estrogen antagonist; estrogen receptor antagonist |
vt-464 | [no description available] | medium | 9 | 1 | | |
deoxynivalenol | [no description available] | medium | 15 | 0 | cyclic ketone; enone; primary alcohol; secondary alpha-hydroxy ketone; trichothecene; triol | mycotoxin |
pyruvaldehyde | [no description available] | medium | 2 | 0 | 2-oxo aldehyde; propanals | Escherichia coli metabolite; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite |
lansoprazole | [no description available] | medium | 5 | 1 | benzimidazoles; pyridines; sulfoxide | anti-ulcer drug; EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor |
glucuronic acid | [no description available] | medium | 2 | 0 | D-glucuronic acid | algal metabolite |
activins | [no description available] | medium | 1 | 0 | | |
aspartic acid | [no description available] | medium | 21 | 0 | aspartate family amino acid; aspartic acid; L-alpha-amino acid; proteinogenic amino acid | Escherichia coli metabolite; mouse metabolite; neurotransmitter |
taurine | [no description available] | medium | 3 | 0 | amino sulfonic acid; zwitterion | antioxidant; Escherichia coli metabolite; glycine receptor agonist; human metabolite; mouse metabolite; nutrient; radical scavenger; Saccharomyces cerevisiae metabolite |
kiss1 protein, human | [no description available] | medium | 5 | 0 | | |
sulthiame | [no description available] | medium | 1 | 0 | organic molecular entity | |
lacosamide | [no description available] | medium | 8 | 0 | N-acyl-amino acid | |
zonisamide | [no description available] | medium | 4 | 0 | 1,2-benzoxazoles; sulfonamide | anticonvulsant; antioxidant; central nervous system drug; protective agent; T-type calcium channel blocker |
1,2,4,5-tetrazine | [no description available] | medium | 1 | 0 | tetrazine | |
acetylglucosamine | [no description available] | medium | 7 | 0 | N-acetyl-D-glucosamine | epitope |
phenyl acetate | [no description available] | medium | 99 | 3 | benzenes; phenyl acetates | |
trifloxystrobin | [no description available] | medium | 28 | 0 | | |
buprenorphine | [no description available] | medium | 3 | 2 | morphinane alkaloid | delta-opioid receptor antagonist; kappa-opioid receptor antagonist; mu-opioid receptor agonist; opioid analgesic |
naloxone | [no description available] | medium | 11 | 1 | morphinane alkaloid; organic heteropentacyclic compound; tertiary alcohol | antidote to opioid poisoning; central nervous system depressant; mu-opioid receptor antagonist |
cc-115 | [no description available] | medium | 8 | 1 | | |
n-(2-(1,1'-bicyclopropyl)-2-ylphenyl)-3-(difluoromethyl)-1-methyl-1h-pyrazole-4-carboxamide | [no description available] | medium | 2 | 0 | aromatic amide; cyclopropanes; organofluorine compound; pyrazoles; ring assembly | |
arginine | [no description available] | medium | 27 | 1 | arginine; glutamine family amino acid; L-alpha-amino acid; proteinogenic amino acid | biomarker; Escherichia coli metabolite; micronutrient; mouse metabolite; nutraceutical |
s-adenosylmethionine | [no description available] | medium | 7 | 0 | organic cation; sulfonium compound | coenzyme; cofactor; human metabolite; micronutrient; Mycoplasma genitalium metabolite; nutraceutical; Saccharomyces cerevisiae metabolite |
heme | [no description available] | medium | 36 | 0 | | |
melphalan | [no description available] | medium | 6 | 1 | L-phenylalanine derivative; nitrogen mustard; non-proteinogenic L-alpha-amino acid; organochlorine compound | alkylating agent; antineoplastic agent; carcinogenic agent; drug allergen; immunosuppressive agent |
benzeneboronic acid | [no description available] | medium | 1 | 0 | boronic acids | |
histidine | [no description available] | medium | 51 | 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 |
benzoxazoles | [no description available] | medium | 69 | 1 | 1,3-benzoxazoles; mancude organic heterobicyclic parent | |
pyrophosphate | [no description available] | medium | 6 | 0 | diphosphate ion | |
mustard gas | [no description available] | medium | 2 | 0 | ethyl sulfide; organochlorine compound | alkylating agent; carcinogenic agent; vesicant |
clarithromycin | [no description available] | medium | 7 | 0 | macrolide antibiotic | antibacterial drug; environmental contaminant; protein synthesis inhibitor; xenobiotic |
zithromax | [no description available] | medium | 18 | 2 | macrolide antibiotic | antibacterial drug; environmental contaminant; xenobiotic |
alkenes | [no description available] | medium | 48 | 0 | | |
organophosphonates | [no description available] | medium | 46 | 3 | divalent inorganic anion; phosphite ion | |
fullerene c60 | [no description available] | medium | 4 | 0 | fullerene | geroprotector |
chlorophyll a | [no description available] | medium | 29 | 0 | chlorophyll; methyl ester | cofactor |
rilpivirine | [no description available] | medium | 14 | 0 | aminopyrimidine; nitrile | EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor; HIV-1 reverse transcriptase inhibitor |
cytarabine | [no description available] | medium | 29 | 6 | beta-D-arabinoside; monosaccharide derivative; pyrimidine nucleoside | antimetabolite; antineoplastic agent; antiviral agent; immunosuppressive agent |
carbonates | [no description available] | medium | 7 | 0 | carbon oxoanion | |
dimazine | [no description available] | medium | 2 | 0 | hydrazines | carcinogenic agent; fuel; teratogenic agent |
dimethylhydrazines | [no description available] | medium | 2 | 0 | | |
l 743,872 | [no description available] | medium | 366 | 8 | | |
paeonol | [no description available] | medium | 1 | 0 | methoxybenzenes; phenols | metabolite |
flavin mononucleotide | [no description available] | medium | 2 | 0 | | |
chloroform | [no description available] | medium | 9 | 0 | chloromethanes; one-carbon compound | carcinogenic agent; central nervous system drug; inhalation anaesthetic; non-polar solvent; refrigerant |
acetone | [no description available] | medium | 13 | 0 | ketone body; methyl ketone; propanones; volatile organic compound | EC 3.5.1.4 (amidase) inhibitor; human metabolite; polar aprotic solvent |
ovalbumin | [no description available] | medium | 55 | 1 | | |
benzene | [no description available] | medium | 14 | 0 | aromatic annulene; benzenes; volatile organic compound | carcinogenic agent; environmental contaminant; non-polar solvent |
1,3,4-thiadiazole | [no description available] | medium | 26 | 0 | thiadiazole | |
oleanane | [no description available] | medium | 1 | 0 | terpenoid fundamental parent; triterpene | |
oleanolic acid | [no description available] | medium | 14 | 0 | hydroxy monocarboxylic acid; pentacyclic triterpenoid | plant metabolite |
fluorescein-5-isothiocyanate | [no description available] | medium | 4 | 0 | fluorescein isothiocyanate | |
acetylcysteine | [no description available] | medium | 22 | 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 |
bismuth | [no description available] | medium | 5 | 0 | metal atom; pnictogen | |
antimony | [no description available] | medium | 2 | 0 | metalloid atom; pnictogen | |
chlorine | [no description available] | medium | 55 | 0 | halide anion; monoatomic chlorine | cofactor; Escherichia coli metabolite; human metabolite |
epoxyfarnesyl diazoacetate | [no description available] | medium | 4 | 2 | | |
acrylonitrile | [no description available] | medium | 8 | 0 | aliphatic nitrile; volatile organic compound | antifungal agent; carcinogenic agent; fungal metabolite; mutagen; polar aprotic solvent |
colchicine | [no description available] | medium | 18 | 1 | alkaloid; colchicine | anti-inflammatory agent; gout suppressant; mutagen |
prednisone | [no description available] | medium | 22 | 1 | 11-oxo steroid; 17alpha-hydroxy steroid; 20-oxo steroid; 21-hydroxy steroid; 3-oxo-Delta(1),Delta(4)-steroid; C21-steroid; glucocorticoid; primary alpha-hydroxy ketone; tertiary alpha-hydroxy ketone | adrenergic agent; anti-inflammatory drug; antineoplastic agent; immunosuppressive agent; prodrug |
chromium | [no description available] | medium | 9 | 1 | chromium group element atom; metal allergen | micronutrient |
picolinic acid | [no description available] | medium | 2 | 1 | pyridinemonocarboxylic acid | human metabolite; MALDI matrix material |
meropenem | [no description available] | medium | 4 | 0 | alpha,beta-unsaturated monocarboxylic acid; carbapenemcarboxylic acid; organic sulfide; pyrrolidinecarboxamide | antibacterial agent; antibacterial drug; drug allergen |
ro13-9904 | [no description available] | medium | 8 | 1 | | |
carbapenems | [no description available] | medium | 5 | 0 | | |
bictegravir | [no description available] | medium | 3 | 0 | monocarboxylic acid amide; organic heterotetracyclic compound; secondary carboxamide; trifluorobenzene | HIV-1 integrase inhibitor |
raltegravir potassium | [no description available] | medium | 69 | 15 | | |
cyclosporine | [no description available] | medium | 56 | 6 | | |
salicylic acid | [no description available] | medium | 21 | 0 | monohydroxybenzoic acid | algal metabolite; antifungal agent; antiinfective agent; EC 1.11.1.11 (L-ascorbate peroxidase) inhibitor; keratolytic drug; plant hormone; plant metabolite |
glutamic acid | [no description available] | medium | 70 | 1 | glutamic acid; glutamine family amino acid; L-alpha-amino acid; proteinogenic amino acid | Escherichia coli metabolite; ferroptosis inducer; micronutrient; mouse metabolite; neurotransmitter; nutraceutical |
silicon | [no description available] | medium | 6 | 0 | carbon group element atom; metalloid atom; nonmetal atom | |
spiroxamine | [no description available] | medium | 8 | 0 | dioxolane; spiroketal; tertiary amino compound | antifungal agrochemical; environmental contaminant; sterol biosynthesis inhibitor; xenobiotic |
sodium hydroxide | [no description available] | medium | 8 | 0 | alkali metal hydroxide | |
1-deoxynojirimycin | [no description available] | medium | 14 | 7 | 2-(hydroxymethyl)piperidine-3,4,5-triol; piperidine alkaloid | anti-HIV agent; anti-obesity agent; bacterial metabolite; EC 3.2.1.20 (alpha-glucosidase) inhibitor; hepatoprotective agent; hypoglycemic agent; plant metabolite |
vitamin k 3 | [no description available] | medium | 5 | 0 | 1,4-naphthoquinones; vitamin K | angiogenesis inhibitor; antineoplastic agent; EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor; human urinary metabolite; nutraceutical |
phosphine | [no description available] | medium | 4 | 0 | mononuclear parent hydride; phosphanes; phosphine | carcinogenic agent; fumigant insecticide |
oxalic acid | [no description available] | medium | 2 | 0 | alpha,omega-dicarboxylic acid | algal metabolite; human metabolite; plant metabolite |
benzofurazan | [no description available] | medium | 1 | 0 | benzoxadiazole | |
fluorine | [no description available] | medium | 22 | 0 | diatomic fluorine; gas molecular entity | NMR chemical shift reference compound |
fluorides | [no description available] | medium | 15 | 0 | halide anion; monoatomic fluorine | |
fluorouracil | [no description available] | medium | 50 | 3 | nucleobase analogue; organofluorine compound | antimetabolite; antineoplastic agent; environmental contaminant; immunosuppressive agent; radiosensitizing agent; xenobiotic |
stilbenes | [no description available] | medium | 31 | 0 | stilbene | |
cytochrome c-t | [no description available] | medium | 15 | 0 | | |
carbon tetrachloride | [no description available] | medium | 16 | 1 | chlorocarbon; chloromethanes | hepatotoxic agent; refrigerant |
caffeine | [no description available] | medium | 99 | 2 | 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 |
trimethoprim | [no description available] | medium | 3 | 0 | aminopyrimidine; methoxybenzenes | antibacterial drug; diuretic; drug allergen; EC 1.5.1.3 (dihydrofolate reductase) inhibitor; environmental contaminant; xenobiotic |
sulfadiazine | [no description available] | medium | 8 | 1 | pyrimidines; substituted aniline; sulfonamide antibiotic; sulfonamide | antiinfective agent; antimicrobial agent; antiprotozoal drug; coccidiostat; drug allergen; EC 1.1.1.153 [sepiapterin reductase (L-erythro-7,8-dihydrobiopterin forming)] inhibitor; EC 2.5.1.15 (dihydropteroate synthase) inhibitor; environmental contaminant; xenobiotic |
pyrimethamine | [no description available] | medium | 4 | 0 | aminopyrimidine; monochlorobenzenes | antimalarial; antiprotozoal drug; EC 1.5.1.3 (dihydrofolate reductase) inhibitor |
argon | [no description available] | medium | 4 | 0 | monoatomic argon; noble gas atom; p-block element atom | food packaging gas; neuroprotective agent |
amitrole | [no description available] | medium | 146 | 0 | aromatic amine; triazoles | carotenoid biosynthesis inhibitor; EC 1.11.1.6 (catalase) inhibitor; herbicide |
febuxostat | [no description available] | medium | 24 | 4 | 1,3-thiazolemonocarboxylic acid; aromatic ether; nitrile | EC 1.17.3.2 (xanthine oxidase) inhibitor |
topiroxostat | [no description available] | medium | 2 | 0 | | |
allyl alcohol | [no description available] | medium | 1 | 0 | primary allylic alcohol; propenol | antibacterial agent; fungicide; herbicide; insecticide; plant metabolite |
2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1H-1,2,4-triazol-1-yl)propan-2-ol | [no description available] | medium | 3 | 0 | (trifluoromethyl)benzenes; aromatic ether; monochlorobenzenes; tertiary alcohol; triazoles | |
agar | [no description available] | medium | 19 | 0 | | |
spermine | [no description available] | medium | 7 | 0 | polyazaalkane; tetramine | antioxidant; fundamental metabolite; immunosuppressive agent |
1,10-phenanthroline | [no description available] | medium | 2 | 0 | phenanthroline | EC 2.7.1.1 (hexokinase) inhibitor; EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor |
1,7-phenanthroline | [no description available] | medium | 8 | 0 | phenanthroline | |
3-nitrobenzaldehyde | [no description available] | medium | 1 | 0 | | |
2-nitrobenzaldehyde | [no description available] | medium | 1 | 0 | benzaldehydes; C-nitro compound | |
nickel | [no description available] | medium | 37 | 1 | metal allergen; nickel group element atom | epitope; micronutrient |
tyrosine | [no description available] | medium | 43 | 1 | amino acid zwitterion; erythrose 4-phosphate/phosphoenolpyruvate family amino acid; L-alpha-amino acid; proteinogenic amino acid; tyrosine | EC 1.3.1.43 (arogenate dehydrogenase) inhibitor; fundamental metabolite; micronutrient; nutraceutical |
1,3-butadiene | [no description available] | medium | 3 | 0 | butadiene | carcinogenic agent; mutagen |
imidazolidines | [no description available] | medium | 5 | 0 | azacycloalkane; imidazolidines; saturated organic heteromonocyclic parent | |
adenylyl imidodiphosphate | [no description available] | medium | 2 | 0 | adenosine 5'-phosphate | |
verapamil | [no description available] | medium | 17 | 0 | aromatic ether; nitrile; polyether; tertiary amino compound | |
loreclezole | [no description available] | medium | 65 | 0 | | |
oxyquinoline | [no description available] | medium | 9 | 1 | monohydroxyquinoline | antibacterial agent; antifungal agrochemical; antiseptic drug; iron chelator |
n-heptane | [no description available] | medium | 2 | 0 | alkane; volatile organic compound | non-polar solvent; plant metabolite |
diosgenin | [no description available] | medium | 5 | 0 | 3beta-sterol; hexacyclic triterpenoid; sapogenin; spiroketal | antineoplastic agent; antiviral agent; apoptosis inducer; metabolite |
ibuprofen | [no description available] | medium | 28 | 3 | 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 |
trypanothione | [no description available] | medium | 1 | 0 | organic disulfide | |
2-(3',5'-di-tert-butyl-2'-hydroxyphenyl)-5-chlorobenzotriazole | [no description available] | medium | 5 | 0 | triazoles | |
panobinostat | [no description available] | medium | 10 | 1 | cinnamamides; hydroxamic acid; methylindole; secondary amino compound | angiogenesis modulating agent; antineoplastic agent; EC 3.5.1.98 (histone deacetylase) inhibitor |
tacrolimus | [no description available] | medium | 64 | 7 | macrolide lactam | bacterial metabolite; immunosuppressive agent |
thiazolidines | [no description available] | medium | 22 | 0 | thiazolidine | |
betulinic acid | [no description available] | medium | 10 | 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 |
thiamethoxam | [no description available] | medium | 10 | 0 | 1,3-thiazoles; 2-nitroguanidine derivative; organochlorine compound; oxadiazane | antifeedant; carcinogenic agent; environmental contaminant; neonicotinoid insectide; xenobiotic |
calix(4)arene | [no description available] | medium | 14 | 0 | | |
tranexamic acid | [no description available] | medium | 1 | 0 | amino acid | |
aminocaproic acid | [no description available] | medium | 2 | 0 | amino acid zwitterion; epsilon-amino acid; omega-amino fatty acid | antifibrinolytic drug; hematologic agent; metabolite |
acefylline | [no description available] | medium | 1 | 0 | oxopurine | |
nitroguanidine | [no description available] | medium | 11 | 0 | nitroguanidine; one-carbon compound | |
ethinyl estradiol | [no description available] | medium | 10 | 4 | 17-hydroxy steroid; 3-hydroxy steroid; terminal acetylenic compound | xenoestrogen |
ethinyl estradiol | [no description available] | medium | 10 | 3 | 17-hydroxy steroid; 3-hydroxy steroid; terminal acetylenic compound | xenoestrogen |
chloroquine | [no description available] | medium | 19 | 0 | aminoquinoline; organochlorine compound; secondary amino compound; tertiary amino compound | anticoronaviral agent; antimalarial; antirheumatic drug; autophagy inhibitor; dermatologic drug |
miltefosine | [no description available] | medium | 14 | 0 | phosphocholines; phospholipid | anti-inflammatory agent; anticoronaviral agent; antifungal agent; antineoplastic agent; antiprotozoal drug; apoptosis inducer; immunomodulator; protein kinase inhibitor |
aminopenicillanic acid | [no description available] | medium | 1 | 0 | amino acid zwitterion; penicillanic acids | allergen |
mebendazole | [no description available] | medium | 1 | 0 | aromatic ketone; benzimidazoles; carbamate ester | antinematodal drug; microtubule-destabilising agent; tubulin modulator |
griseofulvin | [no description available] | medium | 16 | 0 | 1-benzofurans; antibiotic antifungal drug; benzofuran antifungal drug; organochlorine compound; oxaspiro compound | antibacterial agent; Penicillium metabolite |
phthalylsulfathiazole | [no description available] | medium | 1 | 0 | 1,3-thiazoles; dicarboxylic acid monoamide; sulfonamide antibiotic; sulfonamide | |
quinuclidines | [no description available] | medium | 10 | 0 | quinuclidines; saturated organic heterobicyclic parent | |
dihydrotestosterone | [no description available] | medium | 22 | 3 | 17beta-hydroxy steroid; 17beta-hydroxyandrostan-3-one; 3-oxo-5alpha-steroid | androgen; Daphnia magna metabolite; human metabolite; mouse metabolite |
aminoglutethimide | [no description available] | medium | 36 | 4 | dicarboximide; piperidones; substituted aniline | adrenergic agent; anticonvulsant; antineoplastic agent; EC 1.14.14.14 (aromatase) inhibitor |
ethisterone | [no description available] | medium | 3 | 0 | 17beta-hydroxy steroid; 3-oxo-Delta(4) steroid; terminal acetylenic compound; tertiary alcohol | drug metabolite; progestin |
glucagon-like peptide 1 | [no description available] | medium | 224 | 51 | | |
vanillin | [no description available] | medium | 5 | 0 | benzaldehydes; monomethoxybenzene; phenols | anti-inflammatory agent; anticonvulsant; antioxidant; flavouring agent; plant metabolite |
glycerol | [no description available] | medium | 13 | 1 | alditol; triol | algal metabolite; detergent; Escherichia coli metabolite; geroprotector; human metabolite; mouse metabolite; osmolyte; Saccharomyces cerevisiae metabolite; solvent |
resveratrol | [no description available] | medium | 10 | 0 | resveratrol | antioxidant; phytoalexin; plant metabolite; quorum sensing inhibitor; radical scavenger |
tetrahydropyrimidinone | [no description available] | medium | 1 | 0 | | |
pteridines | [no description available] | medium | 7 | 0 | azaarene; mancude organic heterobicyclic parent; ortho-fused heteroarene; pteridines | |
n-(2,4-dichloro-5-(4-(difluoromethyl)-4,5-dihydro-3-methyl-5-oxo-1h-1,2,4-triazol-1-yl)phenyl)methanesulfonamide | [no description available] | medium | 29 | 0 | dichlorobenzene; organofluorine compound; sulfonamide; triazoles | agrochemical; EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor; herbicide |
xenon | [no description available] | medium | 8 | 0 | monoatomic xenon; noble gas atom; p-block element atom | |
lupinine | [no description available] | medium | 2 | 0 | quinolizidine alkaloid | |
alprostadil | [no description available] | medium | 12 | 0 | prostaglandins E | anticoagulant; human metabolite; platelet aggregation inhibitor; vasodilator agent |
naphthoquinones | [no description available] | medium | 33 | 0 | | |
midazolam | [no description available] | medium | 24 | 12 | imidazobenzodiazepine; monofluorobenzenes; organochlorine compound | anticonvulsant; antineoplastic agent; anxiolytic drug; apoptosis inducer; central nervous system depressant; GABAA receptor agonist; general anaesthetic; muscle relaxant; sedative |
fumaric acid | [no description available] | medium | 1 | 1 | butenedioic acid | food acidity regulator; fundamental metabolite; geroprotector |
cypermethrin | [no description available] | medium | 22 | 0 | aromatic ether; cyclopropanecarboxylate ester; nitrile; organochlorine compound | agrochemical; molluscicide; pyrethroid ester acaricide; pyrethroid ester insecticide |
cyfluthrin | [no description available] | medium | 2 | 0 | aromatic ether; cyclopropanecarboxylate ester; nitrile; organochlorine compound; organofluorine compound | agrochemical; pyrethroid ester insecticide |
geldanamycin | [no description available] | medium | 5 | 0 | | |
thiourea | [no description available] | medium | 41 | 0 | one-carbon compound; thioureas; ureas | antioxidant; chromophore |
ebselen | [no description available] | medium | 2 | 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 |
dimethyl sulfoxide | [no description available] | medium | 32 | 1 | sulfoxide; volatile organic compound | alkylating agent; antidote; Escherichia coli metabolite; geroprotector; MRI contrast agent; non-narcotic analgesic; polar aprotic solvent; radical scavenger |
nitramine | [no description available] | medium | 1 | 0 | nitramine | explosive |
glycine | [no description available] | medium | 102 | 2 | 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 |
trimeprazine | [no description available] | medium | 1 | 0 | phenothiazines | |
rilmazafone | [no description available] | medium | 36 | 1 | benzophenones | |
luminol | [no description available] | medium | 7 | 2 | | |
hydroxyl radical | [no description available] | medium | 22 | 1 | oxygen hydride; oxygen radical; reactive oxygen species | |
chlorquinaldol | [no description available] | medium | 1 | 1 | monohydroxyquinoline; organochlorine compound | antibacterial drug; antiprotozoal drug; antiseptic drug |
europium | [no description available] | medium | 6 | 1 | f-block element atom; lanthanoid atom | |
indigo carmine | [no description available] | medium | 2 | 1 | | |
n-methyladenosine | [no description available] | medium | 2 | 1 | methyladenosine | |
nitrogen dioxide | [no description available] | medium | 3 | 1 | nitrogen oxide | |
sodium metabisulfite | [no description available] | medium | 1 | 1 | inorganic sodium salt | food antioxidant |
zinc oxide | [no description available] | medium | 1 | 1 | zinc molecular entity | |
dithiothreitol | [no description available] | medium | 5 | 1 | 1,4-dimercaptobutane-2,3-diol; butanediols; dithiol; glycol; thiol | chelator; human metabolite; reducing agent |
mocetinostat | [no description available] | medium | 38 | 1 | aminopyrimidine; benzamides; pyridines; secondary amino compound; secondary carboxamide; substituted aniline | antineoplastic agent; apoptosis inducer; autophagy inducer; cardioprotective agent; EC 3.5.1.98 (histone deacetylase) inhibitor; hepatotoxic agent |
esmolol | [no description available] | medium | 1 | 1 | aromatic ether; ethanolamines; methyl ester; secondary alcohol; secondary amino compound | |
hydrogen sulfide | [no description available] | medium | 4 | 1 | gas molecular entity; hydracid; mononuclear parent hydride; sulfur hydride | Escherichia coli metabolite; genotoxin; metabolite; signalling molecule; toxin; vasodilator agent |
carmine | [no description available] | medium | 1 | 1 | | |
triclosan | [no description available] | medium | 6 | 1 | 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 |
protocatechuic acid | [no description available] | medium | 1 | 1 | 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 |
histamine | [no description available] | medium | 79 | 2 | aralkylamino compound; imidazoles | human metabolite; mouse metabolite; neurotransmitter |
galactose | [no description available] | medium | 66 | 6 | D-galactose; galactopyranose | Escherichia coli metabolite; mouse metabolite |
ethylene glycol | [no description available] | medium | 2 | 1 | ethanediol; glycol | metabolite; mouse metabolite; solvent; toxin |
uracil | [no description available] | medium | 46 | 5 | pyrimidine nucleobase; pyrimidone | allergen; Daphnia magna metabolite; Escherichia coli metabolite; human metabolite; mouse metabolite; prodrug; Saccharomyces cerevisiae metabolite |
acebutolol | [no description available] | medium | 2 | 1 | alpha-D-glucosyl-(1->4)-D-mannopyranose | |
mitomycin | [no description available] | medium | 7 | 1 | mitomycin | alkylating agent; antineoplastic agent |
mevalonic acid | [no description available] | medium | 5 | 1 | 3,5-dihydroxy-3-methylpentanoic acid | |
trifluridine | [no description available] | medium | 1 | 1 | nucleoside analogue; organofluorine compound; pyrimidine 2'-deoxyribonucleoside | antimetabolite; antineoplastic agent; antiviral drug; EC 2.1.1.45 (thymidylate synthase) inhibitor |
zeolites | [no description available] | medium | 4 | 1 | | |
ma-1 | [no description available] | medium | 1 | 1 | carboxamidine; organochlorine compound; pyrimidone; pyrrolidines | antineoplastic agent; EC 2.4.2.4 (thymidine phosphorylase) inhibitor |
regorafenib | [no description available] | medium | 2 | 1 | (trifluoromethyl)benzenes; aromatic ether; monochlorobenzenes; monofluorobenzenes; phenylureas; pyridinecarboxamide | antineoplastic agent; hepatotoxic agent; tyrosine kinase inhibitor |
sulfites | [no description available] | medium | 6 | 1 | divalent inorganic anion; sulfur oxide; sulfur oxoanion | |
erythrosine | [no description available] | medium | 14 | 1 | | |
2,4-dichlorophenoxyacetic acid | [no description available] | medium | 11 | 0 | chlorophenoxyacetic acid; dichlorobenzene | agrochemical; defoliant; EC 1.1.1.25 (shikimate dehydrogenase) inhibitor; environmental contaminant; phenoxy herbicide; synthetic auxin |
adenosine diphosphate ribose | [no description available] | medium | 4 | 0 | ADP-sugar | Escherichia coli metabolite; mouse metabolite |
tetracycline | [no description available] | medium | 4 | 0 | | |
vindesine | [no description available] | medium | 2 | 0 | methyl ester; organic heteropentacyclic compound; organic heterotetracyclic compound; primary carboxamide; tertiary alcohol; tertiary amino compound; vinca alkaloid | antineoplastic agent |
penthiopyrad | [no description available] | medium | 3 | 0 | aromatic amide; organofluorine compound; pyrazoles; thiophenes | |
1-vinyl-1,2,4-triazole | [no description available] | medium | 6 | 0 | | |
clopidogrel | [no description available] | medium | 5 | 0 | methyl ester; monochlorobenzenes; thienopyridine | anticoagulant; P2Y12 receptor antagonist; platelet aggregation inhibitor |
thiamine pyrophosphate | [no description available] | medium | 6 | 0 | organic chloride salt; vitamin B1 | |
benzoin | [no description available] | medium | 6 | 0 | benzoins; secondary alpha-hydroxy ketone | EC 3.1.1.1 (carboxylesterase) inhibitor |
ethambutol | [no description available] | medium | 4 | 0 | ethanolamines; ethylenediamine derivative | antitubercular agent; environmental contaminant; xenobiotic |
acetonitrile | [no description available] | medium | 27 | 0 | aliphatic nitrile; volatile organic compound | EC 3.5.1.4 (amidase) inhibitor; NMR chemical shift reference compound; polar aprotic solvent |
clotrimazole | [no description available] | medium | 52 | 8 | conazole antifungal drug; imidazole antifungal drug; imidazoles; monochlorobenzenes | antiinfective agent; environmental contaminant; xenobiotic |
manganese | [no description available] | medium | 18 | 0 | elemental manganese; manganese group element atom | Escherichia coli metabolite; micronutrient |
carvacrol | [no description available] | medium | 4 | 0 | botanical anti-fungal agent; p-menthane monoterpenoid; phenols | agrochemical; antimicrobial agent; flavouring agent; TRPA1 channel agonist; volatile oil component |
thymol | [no description available] | medium | 3 | 0 | monoterpenoid; phenols | volatile oil component |
pterostilbene | [no description available] | medium | 1 | 0 | diether; methoxybenzenes; stilbenol | anti-inflammatory agent; antineoplastic agent; antioxidant; apoptosis inducer; hypoglycemic agent; neuroprotective agent; neurotransmitter; plant metabolite; radical scavenger |
methanol | [no description available] | medium | 61 | 0 | alkyl alcohol; one-carbon compound; primary alcohol; volatile organic compound | amphiprotic solvent; Escherichia coli metabolite; fuel; human metabolite; mouse metabolite; Mycoplasma genitalium metabolite |
hydroxyitraconazole | [no description available] | medium | 9 | 1 | | |
dinitrobenzenes | [no description available] | medium | 5 | 0 | | |
terbutryne | [no description available] | medium | 2 | 0 | diamino-1,3,5-triazine; methylthio-1,3,5-triazine | environmental contaminant; herbicide; xenobiotic |
deoxycytidine | [no description available] | medium | 29 | 1 | pyrimidine 2'-deoxyribonucleoside | Escherichia coli metabolite; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite |
gemcitabine | [no description available] | medium | 11 | 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 |
quinoline | [no description available] | medium | 26 | 0 | azaarene; mancude organic heterobicyclic parent; ortho-fused heteroarene; quinolines | |
oxcarbazepine | [no description available] | medium | 5 | 0 | cyclic ketone; dibenzoazepine | anticonvulsant; drug allergen |
gs-458967 | [no description available] | medium | 32 | 0 | | |
indoline | [no description available] | medium | 4 | 0 | indoles | |
coumarin | [no description available] | medium | 31 | 0 | coumarins | fluorescent dye; human metabolite; plant metabolite |
thiophanate | [no description available] | medium | 9 | 0 | benzimidazole precursor fungicide; carbamate ester; carbamate fungicide; thioureas | antifungal drug |
carbendazim | [no description available] | medium | 23 | 0 | benzimidazole fungicide; benzimidazoles; benzimidazolylcarbamate fungicide; carbamate ester | antifungal agrochemical; antinematodal drug; metabolite; microtubule-destabilising agent |
blasticidin s | [no description available] | medium | 1 | 0 | | |
imidacloprid | [no description available] | medium | 27 | 0 | imidacloprid; imidazolidines; monochloropyridine | environmental contaminant; genotoxin; neonicotinoid insectide; nicotinic acetylcholine receptor agonist; xenobiotic |
prizes | [no description available] | medium | 5 | 0 | carboxamidine; monochloropyridine; nitrile | environmental contaminant; neonicotinoid insectide; xenobiotic |
carbamates | [no description available] | medium | 97 | 4 | amino-acid anion | |
navitoclax | [no description available] | medium | 5 | 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 |
mercaptopurine | [no description available] | medium | 5 | 0 | aryl thiol; purines; thiocarbonyl compound | anticoronaviral agent; antimetabolite; antineoplastic agent |
arsenic trioxide | [no description available] | medium | 3 | 0 | | |
diethyl phosphate | [no description available] | medium | 2 | 0 | dialkyl phosphate | human xenobiotic metabolite; mouse metabolite |
zm 241385 | [no description available] | medium | 351 | 3 | diamino-1,3,5-triazine | |
suramin | [no description available] | medium | 12 | 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 |
flutriafol | [no description available] | medium | 21 | 0 | monofluorobenzenes; tertiary alcohol; triazoles | |
diflubenzuron | [no description available] | medium | 2 | 0 | benzoylurea insecticide; monochlorobenzenes | insect sterilant |
boron | [no description available] | medium | 8 | 0 | boron group element atom; metalloid atom; nonmetal atom | micronutrient |
4,4-difluoro-4-bora-3a,4a-diaza-s-indacene | [no description available] | medium | 10 | 0 | BODIPY compound | |
mannich bases | [no description available] | medium | 31 | 0 | | |
tetrahydrofuran | [no description available] | medium | 6 | 0 | cyclic ether; oxolanes; saturated organic heteromonocyclic parent; volatile organic compound | polar aprotic solvent |
thalidomide | [no description available] | medium | 19 | 0 | phthalimides; piperidones | |
bromochloroacetic acid | [no description available] | medium | 10 | 0 | 2-bromocarboxylic acid; monocarboxylic acid; organochlorine compound | |
oligonucleotides | [no description available] | medium | 59 | 0 | | |
propargyl bromide | [no description available] | medium | 1 | 0 | | |
propargylamine | [no description available] | medium | 2 | 0 | | |
pargyline | [no description available] | medium | 5 | 0 | aromatic amine | |
mibefradil | [no description available] | medium | 2 | 0 | tetralins | T-type calcium channel blocker |
6',7'-dihydroxybergamottin | [no description available] | medium | 1 | 0 | psoralens | |
quercetin | [no description available] | medium | 11 | 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 |
ketoprofen | [no description available] | medium | 9 | 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 |
diphenhydramine | [no description available] | medium | 12 | 1 | ether; tertiary amino compound | anti-allergic agent; antidyskinesia agent; antiemetic; antiparkinson drug; antipruritic drug; antitussive; H1-receptor antagonist; local anaesthetic; muscarinic antagonist; oneirogen; sedative |
mercury | [no description available] | medium | 27 | 0 | elemental mercury; zinc group element atom | neurotoxin |
argininamide | [no description available] | medium | 1 | 0 | amino acid amide; guanidines; L-arginine derivative | |
fluorodeoxyglucose f18 | [no description available] | medium | 16 | 3 | 2-deoxy-2-((18)F)fluoro-D-glucose; 2-deoxy-2-fluoro-aldehydo-D-glucose | |
phosphorylcholine | [no description available] | medium | 18 | 0 | phosphocholines | allergen; epitope; hapten; human metabolite; mouse metabolite |
pilsicainide | [no description available] | medium | 1 | 0 | organic heterobicyclic compound; secondary carboxamide | anti-arrhythmia drug; sodium channel blocker |
tetrodotoxin | [no description available] | medium | 13 | 0 | azatetracycloalkane; oxatetracycloalkane; quinazoline alkaloid | animal metabolite; bacterial metabolite; marine metabolite; neurotoxin; voltage-gated sodium channel blocker |
lidocaine | [no description available] | medium | 6 | 0 | benzenes; monocarboxylic acid amide; tertiary amino compound | anti-arrhythmia drug; drug allergen; environmental contaminant; local anaesthetic; xenobiotic |
c.i. 42510 | [no description available] | medium | 6 | 0 | | |
laccase | [no description available] | medium | 54 | 0 | | |
violuric acid | [no description available] | medium | 6 | 0 | | |
congo red | [no description available] | medium | 1 | 0 | bis(azo) compound | |
alizarin | [no description available] | medium | 2 | 1 | dihydroxyanthraquinone | chromophore; dye; plant metabolite |
acetosyringone | [no description available] | medium | 2 | 0 | acetophenones; dimethoxybenzene; phenols | anti-asthmatic drug; non-narcotic analgesic; non-steroidal anti-inflammatory drug; peripheral nervous system drug; plant metabolite |
fosbretabulin | [no description available] | medium | 6 | 0 | | |
econazole | [no description available] | medium | 13 | 0 | dichlorobenzene; ether; imidazoles; monochlorobenzenes | |
oxytocin | [no description available] | medium | 18 | 0 | heterodetic cyclic peptide; peptide hormone | oxytocic; vasodilator agent |
tetrachloroisophthalonitrile | [no description available] | medium | 13 | 0 | aromatic fungicide; dinitrile; tetrachlorobenzene | antifungal agrochemical |
4-aminobenzoic acid | [no description available] | medium | 4 | 0 | aminobenzoate; aromatic amino-acid anion | Escherichia coli metabolite; plant metabolite; Saccharomyces cerevisiae metabolite |
g007-lk | [no description available] | medium | 13 | 0 | | |
propargyl alcohol | [no description available] | medium | 8 | 0 | propynol; terminal acetylenic compound; volatile organic compound | antifungal agent; Saccharomyces cerevisiae metabolite |
indole | [no description available] | medium | 12 | 0 | indole; polycyclic heteroarene | Escherichia coli metabolite |
ascorbic acid | [no description available] | medium | 41 | 1 | ascorbic acid; vitamin C | coenzyme; cofactor; flour treatment agent; food antioxidant; food colour retention agent; geroprotector; plant metabolite; skin lightening agent |
dora-22 | [no description available] | medium | 9 | 0 | | |
mavoglurant | [no description available] | medium | 2 | 0 | | |
azd2066 | [no description available] | medium | 6 | 3 | | |
fipronil | [no description available] | medium | 9 | 0 | (trifluoromethyl)benzenes; dichlorobenzene; nitrile; primary amino compound; pyrazoles; sulfoxide | |
androstenedione | [no description available] | medium | 86 | 15 | 17-oxo steroid; 3-oxo-Delta(4) steroid; androstanoid | androgen; Daphnia magna metabolite; human metabolite; mouse metabolite |
oxypurinol | [no description available] | medium | 2 | 0 | pyrazolopyrimidine | drug metabolite; EC 1.17.3.2 (xanthine oxidase) inhibitor |
tigecycline | [no description available] | medium | 3 | 0 | | |
vlx600 | [no description available] | medium | 8 | 1 | | |
wzb117 | [no description available] | medium | 1 | 0 | | |
beta-alanine | [no description available] | medium | 2 | 0 | amino acid zwitterion; beta-amino acid | agonist; fundamental metabolite; human metabolite; inhibitor; neurotransmitter |
atazanavir sulfate | [no description available] | medium | 9 | 4 | organic sulfate salt | |
2-aminopyrimidine | [no description available] | medium | 3 | 0 | aminopyrimidine | |
tryptoline | [no description available] | medium | 5 | 0 | beta-carbolines | |
methylcellulose | [no description available] | medium | 6 | 0 | | |
hydroxypropylmethylcellulose acetate succinate | [no description available] | medium | 2 | 0 | | |
catechin | [no description available] | medium | 5 | 1 | catechin | antioxidant; plant metabolite |
deoxycholic acid | [no description available] | medium | 36 | 2 | bile acid; C24-steroid; dihydroxy-5beta-cholanic acid | human blood serum metabolite |
acetovanillone | [no description available] | medium | 5 | 0 | acetophenones; aromatic ketone; methyl ketone | antirheumatic drug; EC 1.6.3.1. [NAD(P)H oxidase (H2O2-forming)] inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug; peripheral nervous system drug; plant metabolite |
2-(4-(2-carboxyethyl)phenethylamino)-5'-n-ethylcarboxamidoadenosine | [no description available] | medium | 172 | 1 | adenosines; dicarboxylic acid monoamide; monocarboxylic acid | adenosine A2A receptor agonist; anti-inflammatory agent |
benzothiazole | [no description available] | medium | 17 | 0 | benzothiazoles | environmental contaminant; plant metabolite; xenobiotic |
galactomannan | [no description available] | medium | 52 | 5 | oligosaccharide | |
mannans | [no description available] | medium | 54 | 5 | | |
oz 439 | [no description available] | medium | 3 | 1 | | |
fentanyl | [no description available] | medium | 4 | 2 | anilide; monocarboxylic acid amide; piperidines | adjuvant; anaesthesia adjuvant; anaesthetic; intravenous anaesthetic; mu-opioid receptor agonist; opioid analgesic |
25-hydroxyvitamin d 2 | [no description available] | medium | 2 | 0 | hydroxycalciol; seco-ergostane; vitamin D | bone density conservation agent; human xenobiotic metabolite; nutraceutical |
everolimus | [no description available] | medium | 40 | 9 | cyclic acetal; cyclic ketone; ether; macrolide lactam; primary alcohol; secondary alcohol | anticoronaviral agent; antineoplastic agent; geroprotector; immunosuppressive agent; mTOR inhibitor |
diclosulam | [no description available] | medium | 7 | 0 | sulfonamide | |
5-(4-ethylbenzylidene)-2-thioxothiazolidin-4-one | [no description available] | medium | 2 | 0 | | |
sea 0400 | [no description available] | medium | 1 | 0 | | |
flunarizine | [no description available] | medium | 3 | 1 | diarylmethane | |
darunavir | [no description available] | medium | 33 | 6 | carbamate ester; furofuran; sulfonamide | antiviral drug; HIV protease inhibitor |
ritonavir | [no description available] | medium | 40 | 17 | 1,3-thiazoles; carbamate ester; carboxamide; L-valine derivative; ureas | antiviral drug; environmental contaminant; HIV protease inhibitor; xenobiotic |
rhodamine b | [no description available] | medium | 3 | 0 | organic chloride salt; xanthene dye | fluorescent probe; fluorochrome; histological dye |
dehydroabietic acid | [no description available] | medium | 4 | 0 | abietane diterpenoid; carbotricyclic compound; monocarboxylic acid | allergen; metabolite |
cladribine | [no description available] | medium | 1 | 1 | organochlorine compound; purine 2'-deoxyribonucleoside | antineoplastic agent; immunosuppressive agent |
4,5,6,7-tetrabromo-2-azabenzimidazole | [no description available] | medium | 78 | 0 | | |
dichlororibofuranosylbenzimidazole | [no description available] | medium | 4 | 0 | | |
lysophosphatidylcholines | [no description available] | medium | 9 | 0 | 1-O-acyl-sn-glycero-3-phosphocholine | |
casein kinase ii | [no description available] | medium | 89 | 0 | | |
vorozole | [no description available] | medium | 116 | 10 | benzotriazoles | |
gsk343 | [no description available] | medium | 2 | 0 | aminopyridine; indazoles; N-alkylpiperazine; N-arylpiperazine; pyridone; secondary carboxamide | antineoplastic agent; apoptosis inducer; EC 2.1.1.43 (enhancer of zeste homolog 2) inhibitor |
bay h 4502 | [no description available] | medium | 9 | 0 | biphenyls; imidazoles | |
loceryl | [no description available] | medium | 14 | 0 | morpholine antifungal drug; tertiary amino compound | EC 1.14.13.132 (squalene monooxygenase) inhibitor; EC 1.3.1.70 (Delta(14)-sterol reductase) inhibitor; EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor |
sulfur | [no description available] | medium | 30 | 0 | chalcogen; nonmetal atom | macronutrient |
phosphotyrosine | [no description available] | medium | 10 | 0 | L-tyrosine derivative; non-proteinogenic L-alpha-amino acid; O(4)-phosphotyrosine | Escherichia coli metabolite; immunogen |
penicillin g | [no description available] | medium | 6 | 0 | penicillin allergen; penicillin | antibacterial drug; drug allergen; epitope |
reversan | [no description available] | medium | 1 | 0 | | |
etravirine | [no description available] | medium | 34 | 5 | aminopyrimidine; aromatic ether; dinitrile; organobromine compound | antiviral agent; HIV-1 reverse transcriptase inhibitor |
uniconazole-p | [no description available] | medium | 9 | 0 | (1E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol; conazole fungicide; triazole fungicide | antifungal agrochemical; EC 1.14.13.78 (ent-kaurene oxidase) inhibitor; plant growth retardant |
1,2,4-trioxane | [no description available] | medium | 2 | 0 | | |
kynurenine | [no description available] | medium | 7 | 1 | aromatic ketone; non-proteinogenic alpha-amino acid; substituted aniline | human metabolite |
muramidase | [no description available] | medium | 6 | 0 | | |
4-cyano-4'-pentylbiphenyl | [no description available] | medium | 1 | 0 | | |
prochloraz | [no description available] | medium | 22 | 0 | amide fungicide; aromatic ether; conazole fungicide; imidazole fungicide; imidazoles; trichlorobenzene; ureas | antifungal agrochemical; EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor; environmental contaminant; xenobiotic |
baricitinib | [no description available] | medium | 14 | 0 | azetidines; nitrile; pyrazoles; pyrrolopyrimidine; sulfonamide | anti-inflammatory agent; antirheumatic drug; antiviral agent; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor; immunosuppressive agent |
asparagine | [no description available] | medium | 2 | 0 | amino acid zwitterion; asparagine; aspartate family amino acid; L-alpha-amino acid; proteinogenic amino acid | Escherichia coli metabolite; human metabolite; micronutrient; mouse metabolite; nutraceutical; plant metabolite; Saccharomyces cerevisiae metabolite |
cystobactamid 919-2 | [no description available] | medium | 1 | 0 | | |
benzimidazole | [no description available] | medium | 29 | 0 | benzimidazole; polycyclic heteroarene | |
pyrazinamide | [no description available] | medium | 4 | 0 | monocarboxylic acid amide; N-acylammonia; pyrazines | antitubercular agent; prodrug |
essramycin | [no description available] | medium | 5 | 0 | triazolopyrimidines | metabolite |
profenofos | [no description available] | medium | 4 | 0 | monochlorobenzenes; organic thiophosphate; organochlorine insecticide; organophosphate insecticide | acaricide; agrochemical; EC 3.1.1.7 (acetylcholinesterase) inhibitor |
usnic acid | [no description available] | medium | 2 | 0 | benzofurans | |
naphthalimides | [no description available] | medium | 7 | 0 | | |
gibberellic acid | [no description available] | medium | 40 | 0 | C19-gibberellin; gibberellin monocarboxylic acid; lactone; organic heteropentacyclic compound | mouse metabolite; plant metabolite |
brotizolam | [no description available] | medium | 12 | 3 | organic molecular entity | |
medetomidine | [no description available] | medium | 1 | 0 | imidazoles | |
atipamezole | [no description available] | medium | 1 | 0 | | |
butorphanol | [no description available] | medium | 1 | 0 | morphinane alkaloid | antitussive; kappa-opioid receptor agonist; mu-opioid receptor agonist; opioid analgesic |
isoflurane | [no description available] | medium | 4 | 0 | organofluorine compound | inhalation anaesthetic |
chlorpromazine | [no description available] | medium | 16 | 0 | organochlorine compound; phenothiazines; tertiary amine | anticoronaviral agent; antiemetic; dopaminergic antagonist; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; phenothiazine antipsychotic drug |
bifenthrin | [no description available] | medium | 2 | 0 | carboxylic ester; cyclopropanecarboxylate ester; cyclopropanes; organochlorine compound; organofluorine compound | pyrethroid ester acaricide; pyrethroid ester insecticide |
tetraconazole | [no description available] | medium | 62 | 0 | dichlorobenzene; ether; organofluorine compound; triazoles | |
acephate | [no description available] | medium | 2 | 0 | mixed diacylamine; organic thiophosphate; organothiophosphate insecticide; phosphoramide | acaricide; agrochemical; EC 3.1.1.7 (acetylcholinesterase) inhibitor |
gingerol | [no description available] | medium | 1 | 0 | beta-hydroxy ketone; guaiacols | antineoplastic agent; plant metabolite |
indoleacetic acid | [no description available] | medium | 17 | 0 | indole-3-acetic acids; monocarboxylic acid | auxin; human metabolite; mouse metabolite; plant hormone; plant metabolite |
r-7050 | [no description available] | medium | 2 | 0 | | |
2'-hydroxychalcone | [no description available] | medium | 1 | 0 | chalcones; phenols | anti-inflammatory agent |
gaboxadol | [no description available] | medium | 3 | 1 | oxazole | |
acetochlor | [no description available] | medium | 1 | 0 | aromatic amide; monocarboxylic acid amide; organochlorine compound | environmental contaminant; herbicide; xenobiotic |
saccharin | [no description available] | medium | 7 | 0 | 1,2-benzisothiazole; N-sulfonylcarboxamide | environmental contaminant; sweetening agent; xenobiotic |
plx4032 | [no description available] | medium | 9 | 0 | aromatic ketone; difluorobenzene; monochlorobenzenes; pyrrolopyridine; sulfonamide | antineoplastic agent; B-Raf inhibitor |
bafilomycin a1 | [no description available] | medium | 2 | 0 | cyclic hemiketal; macrolide antibiotic; oxanes | apoptosis inducer; autophagy inhibitor; bacterial metabolite; EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor; EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor; ferroptosis inhibitor; fungicide; potassium ionophore; toxin |
benzothiazide | [no description available] | medium | 1 | 0 | benzothiadiazine; sulfonamide | antihypertensive agent; diuretic |
embelin | [no description available] | medium | 2 | 0 | dihydroxy-1,4-benzoquinones | antimicrobial agent; antineoplastic agent; hepatitis C protease inhibitor; plant metabolite |
methylene chloride | [no description available] | medium | 4 | 0 | chloromethanes; volatile organic compound | carcinogenic agent; polar aprotic solvent; refrigerant |
imatinib mesylate | [no description available] | medium | 23 | 1 | methanesulfonate salt | anticoronaviral agent; antineoplastic agent; apoptosis inducer; tyrosine kinase inhibitor |
aldosterone | [no description available] | medium | 16 | 8 | 11beta-hydroxy steroid; 18-oxo steroid; 20-oxo steroid; 21-hydroxy steroid; 3-oxo-Delta(4) steroid; C21-steroid hormone; mineralocorticoid; primary alpha-hydroxy ketone; steroid aldehyde | human metabolite; mouse metabolite |
ixazomib | [no description available] | medium | 2 | 1 | benzamides; boronic acids; dichlorobenzene; glycine derivative | antineoplastic agent; apoptosis inducer; drug metabolite; orphan drug; proteasome inhibitor |
fluquinconazole | [no description available] | medium | 7 | 0 | conazole fungicide; dichlorobenzene; organofluorine compound; quinazolines; triazole fungicide; triazoles | antifungal agrochemical; EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor |
vorinostat | [no description available] | medium | 11 | 0 | dicarboxylic acid diamide; hydroxamic acid | antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor |
glycogen | [no description available] | medium | 7 | 0 | | |
fludioxonil | [no description available] | medium | 11 | 0 | benzodioxoles; nitrile; organofluorine compound; pyrroles | androgen antagonist; antifungal agrochemical; estrogen receptor agonist |
cyanuric chloride | [no description available] | medium | 2 | 0 | chloro-1,3,5-triazine; organochlorine compound | cross-linking reagent |
4-amino-1,2,4-triazole | [no description available] | medium | 9 | 0 | | |
4-hydroxybenzaldehyde | [no description available] | medium | 1 | 0 | hydroxybenzaldehyde | EC 1.14.17.1 (dopamine beta-monooxygenase) inhibitor; mouse metabolite; plant metabolite |
vancomycin | [no description available] | medium | 17 | 0 | glycopeptide | antibacterial drug; antimicrobial agent; bacterial metabolite |
benzonidazole | [no description available] | medium | 41 | 5 | C-nitro compound; imidazoles; monocarboxylic acid amide | antiprotozoal drug |
azomycin | [no description available] | medium | 69 | 9 | C-nitro compound; imidazoles | antitubercular agent |
fluorobenzenes | [no description available] | medium | 38 | 0 | monofluorobenzenes | NMR chemical shift reference compound |
l 838,417 | [no description available] | medium | 33 | 0 | | |
iodine | [no description available] | medium | 12 | 0 | diatomic iodine | nutrient |
levoleucovorin | [no description available] | medium | 3 | 1 | 5-formyltetrahydrofolic acid | antineoplastic agent; metabolite |
irinotecan | [no description available] | medium | 10 | 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 |
ciclopirox | [no description available] | medium | 18 | 2 | cyclic hydroxamic acid; hydroxypyridone antifungal drug; pyridone | antibacterial agent; antiseborrheic |
tavaborole | [no description available] | medium | 19 | 2 | benzoxaborole; organofluorine compound | antifungal agent; EC 6.1.1.4 (leucine--tRNA ligase) inhibitor; protein synthesis inhibitor |
tioconazole | [no description available] | medium | 8 | 0 | dichlorobenzene; ether; imidazoles; thiophenes | |
sertaconazole | [no description available] | medium | 1 | 0 | 1-benzothiophenes; dichlorobenzene; ether; imidazoles | |
molybdenum | [no description available] | medium | 3 | 0 | chromium group element atom | micronutrient |
dexmedetomidine | [no description available] | medium | 3 | 0 | medetomidine | alpha-adrenergic agonist; analgesic; non-narcotic analgesic; sedative |
imipenem, anhydrous | [no description available] | medium | 2 | 0 | beta-lactam antibiotic allergen; carbapenems; zwitterion | antibacterial drug |
tazobactam | [no description available] | medium | 8 | 0 | penicillanic acids; triazoles | antiinfective agent; antimicrobial agent; EC 3.5.2.6 (beta-lactamase) inhibitor |
avibactam | [no description available] | medium | 1 | 0 | azabicycloalkane; hydroxylamine O-sulfonic acid; monocarboxylic acid amide; ureas | antibacterial drug; antimicrobial agent; EC 3.5.2.6 (beta-lactamase) inhibitor |
longifolene | [no description available] | medium | 1 | 0 | longifolene | |
sesquiterpenes | [no description available] | medium | 15 | 0 | | |
vindoline | [no description available] | medium | 1 | 0 | | |
tariquidar | [no description available] | medium | 1 | 0 | benzamides | |
cinchonidine | [no description available] | medium | 1 | 0 | (8xi)-cinchonan-9-ol; cinchona alkaloid | metabolite |
atrazine | [no description available] | medium | 21 | 0 | chloro-1,3,5-triazine; diamino-1,3,5-triazine | environmental contaminant; herbicide; xenobiotic |
malathion | [no description available] | medium | 13 | 0 | diester; ethyl ester; organic thiophosphate | |
mdv 3100 | [no description available] | medium | 8 | 2 | (trifluoromethyl)benzenes; benzamides; imidazolidinone; monofluorobenzenes; nitrile; thiocarbonyl compound | androgen antagonist; antineoplastic agent |
maleic acid | [no description available] | medium | 1 | 0 | butenedioic acid | algal metabolite; mouse metabolite; plant metabolite |
styrene | [no description available] | medium | 5 | 0 | styrenes; vinylarene; volatile organic compound | mouse metabolite; mutagen; plant metabolite |
gsk1265744 | [no description available] | medium | 3 | 0 | difluorobenzene; monocarboxylic acid amide; organic heterotricyclic compound; secondary carboxamide | HIV-1 integrase inhibitor |
incb-018424 | [no description available] | medium | 3 | 0 | nitrile; pyrazoles; pyrrolopyrimidine | antineoplastic agent; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor |
nadp | [no description available] | medium | 49 | 0 | | |
dextrothyroxine | [no description available] | medium | 19 | 0 | | |
docetaxel anhydrous | [no description available] | medium | 30 | 3 | secondary alpha-hydroxy ketone; tetracyclic diterpenoid | antimalarial; antineoplastic agent; photosensitizing agent |
2-mercaptobenzimidazole | [no description available] | medium | 3 | 0 | | |
diazinon | [no description available] | medium | 6 | 0 | organic thiophosphate; pyrimidines | acaricide; agrochemical; EC 3.1.1.7 (acetylcholinesterase) inhibitor; EC 3.1.1.8 (cholinesterase) inhibitor; environmental contaminant; nematicide; xenobiotic |
sodium acetate, anhydrous | [no description available] | medium | 2 | 0 | organic sodium salt | NMR chemical shift reference compound |
rokitamycin | [no description available] | medium | 1 | 0 | organic molecular entity | |
ru 66647 | [no description available] | medium | 8 | 0 | | |
erythromycin | [no description available] | medium | 12 | 3 | cyclic ketone; erythromycin | |
cyfluthrin | [no description available] | medium | 2 | 0 | | |
clindamycin | [no description available] | medium | 2 | 1 | | |
streptogramin b | [no description available] | medium | 1 | 0 | cyclodepsipeptide | antibacterial drug; antimicrobial agent; bacterial metabolite |
miocamycin | [no description available] | medium | 1 | 0 | | |
phencyclidine | [no description available] | medium | 13 | 0 | benzenes; piperidines | anaesthetic; neurotoxin; NMDA receptor antagonist; psychotropic drug |
orteronel | [no description available] | medium | 2 | 0 | | |
gsk1210151a | [no description available] | medium | 20 | 1 | imidazoquinoline | |
dazomet | [no description available] | medium | 2 | 0 | dithiocarbamic ester; thiadiazinane | antibacterial agent; antifungal agrochemical; herbicide; nematicide |
targocil | [no description available] | medium | 4 | 0 | | |
azaguanine | [no description available] | medium | 6 | 0 | nucleobase analogue; triazolopyrimidines | antimetabolite; antineoplastic agent; EC 2.4.2.1 (purine-nucleoside phosphorylase) inhibitor |
n-vinyl-2-pyrrolidinone | [no description available] | medium | 9 | 0 | pyrrolidin-2-ones | |
bms-663068 | [no description available] | medium | 9 | 3 | | |
dextroamphetamine | [no description available] | medium | 7 | 1 | 1-phenylpropan-2-amine | adrenergic agent; adrenergic uptake inhibitor; dopamine uptake inhibitor; dopaminergic agent; neurotoxin; sympathomimetic agent |
methyl-3-methoxy-4-hydroxystyryl ketone | [no description available] | medium | 1 | 0 | hydroxycinnamic acid | |
anidulafungin | [no description available] | medium | 80 | 5 | antibiotic antifungal drug; azamacrocycle; echinocandin; heterodetic cyclic peptide; semisynthetic derivative | |
tert-butyl isocyanide | [no description available] | medium | 1 | 0 | | |
trifluoromethanesulfonic acid | [no description available] | medium | 7 | 0 | one-carbon compound; perfluoroalkanesulfonic acid | |
aluminum | [no description available] | medium | 12 | 0 | boron group element atom; elemental aluminium; metal atom | |
epigallocatechin gallate | [no description available] | medium | 1 | 1 | flavans; gallate ester; polyphenol | antineoplastic agent; antioxidant; apoptosis inducer; geroprotector; Hsp90 inhibitor; neuroprotective agent; plant metabolite |
amylopectin | [no description available] | medium | 2 | 1 | | |
sulfamethoxazole | [no description available] | medium | 8 | 1 | isoxazoles; substituted aniline; sulfonamide antibiotic; sulfonamide | antibacterial agent; antiinfective agent; antimicrobial agent; drug allergen; EC 1.1.1.153 [sepiapterin reductase (L-erythro-7,8-dihydrobiopterin forming)] inhibitor; EC 2.5.1.15 (dihydropteroate synthase) inhibitor; environmental contaminant; epitope; P450 inhibitor; xenobiotic |
levofloxacin | [no description available] | medium | 7 | 2 | 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 |
diallyl disulfide | [no description available] | medium | 1 | 1 | organic disulfide | antifungal agent; antineoplastic agent; plant metabolite |
sodium glutamate | [no description available] | medium | 1 | 1 | monosodium glutamate | flavouring agent |
bedaquiline | [no description available] | medium | 1 | 0 | aromatic ether; naphthalenes; organobromine compound; quinolines; tertiary alcohol; tertiary amino compound | antitubercular agent; ATP synthase inhibitor |
ro5126766 | [no description available] | medium | 2 | 0 | aryloxypyrimidine; coumarins; organofluorine compound; pyridines; sulfamides | antineoplastic agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor |
lutetium | [no description available] | medium | 7 | 0 | d-block element atom; lanthanoid atom | |
gastrins | [no description available] | medium | 27 | 5 | | |
piperaquine | [no description available] | medium | 1 | 0 | aminoquinoline; N-arylpiperazine; organochlorine compound | antimalarial |
primaquine | [no description available] | medium | 3 | 0 | aminoquinoline; aromatic ether; N-substituted diamine | antimalarial |
ferroquine | [no description available] | medium | 1 | 0 | | |
nitd 609 | [no description available] | medium | 1 | 0 | | |
sj733 | [no description available] | medium | 1 | 0 | | |
chlorpheniramine | [no description available] | medium | 7 | 0 | monochlorobenzenes; pyridines; tertiary amino compound | anti-allergic agent; antidepressant; antipruritic drug; H1-receptor antagonist; histamine antagonist; serotonin uptake inhibitor |
propadiene | [no description available] | medium | 3 | 0 | allenes | |
2-propanol | [no description available] | medium | 8 | 0 | secondary alcohol; secondary fatty alcohol | protic solvent |
2-propanol | [no description available] | medium | 8 | 1 | secondary alcohol; secondary fatty alcohol | protic solvent |
phosphatidylcholines | [no description available] | medium | 18 | 1 | 1,2-diacyl-sn-glycero-3-phosphocholine | |
1,2-diphytanoylphosphatidylcholine | [no description available] | medium | 1 | 0 | | |
phenanthrenes | [no description available] | medium | 11 | 0 | | |
famotidine | [no description available] | medium | 5 | 1 | 1,3-thiazoles; guanidines; sulfonamide | anti-ulcer drug; H2-receptor antagonist; P450 inhibitor |
sulfometuron methyl | [no description available] | medium | 1 | 0 | benzoate ester; N-sulfonylurea; pyrimidines | EC 2.2.1.6 (acetolactate synthase) inhibitor; herbicide |
1,2-benzisothiazoline-3-one | [no description available] | medium | 7 | 0 | organic heterobicyclic compound; organonitrogen heterocyclic compound | disinfectant; drug allergen; environmental contaminant; platelet aggregation inhibitor; sensitiser; xenobiotic |
hydroxychloroquine | [no description available] | medium | 3 | 0 | aminoquinoline; organochlorine compound; primary alcohol; secondary amino compound; tertiary amino compound | anticoronaviral agent; antimalarial; antirheumatic drug; dermatologic drug |
cepharanthine | [no description available] | medium | 1 | 0 | bisbenzylisoquinoline alkaloid; isoquinolines | |
finrozole | [no description available] | medium | 13 | 5 | | |
nickel ferrite | [no description available] | medium | 1 | 0 | | |
vx-770 | [no description available] | medium | 2 | 0 | aromatic amide; monocarboxylic acid amide; phenols; quinolone | CFTR potentiator; orphan drug |
lumacaftor | [no description available] | medium | 2 | 0 | aromatic amide; benzodioxoles; benzoic acids; cyclopropanes; organofluorine compound; pyridines | CFTR potentiator; orphan drug |
acetohydroxamic acid | [no description available] | medium | 1 | 0 | acetohydroxamic acids; carbohydroximic acid | algal metabolite; EC 3.5.1.5 (urease) inhibitor |
2,4-dinitroanisole | [no description available] | medium | 20 | 0 | dinitroanisoles | explosive |
palbociclib | [no description available] | medium | 35 | 7 | aminopyridine; aromatic ketone; cyclopentanes; piperidines; pyridopyrimidine; secondary amino compound; tertiary amino compound | antineoplastic agent; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor |
bitertanol | [no description available] | medium | 16 | 0 | aromatic ether; biphenyls; secondary alcohol; triazoles | |
iodoquinol | [no description available] | medium | 1 | 0 | monohydroxyquinoline; organoiodine compound | antiamoebic agent; antibacterial agent; antiprotozoal drug; antiseptic drug |
nifedipine | [no description available] | medium | 7 | 0 | C-nitro compound; dihydropyridine; methyl ester | calcium channel blocker; human metabolite; tocolytic agent; vasodilator agent |
rifapentine | [no description available] | medium | 1 | 1 | N-alkylpiperazine; N-iminopiperazine; rifamycins | antitubercular agent; leprostatic drug |
isoniazid | [no description available] | medium | 19 | 1 | carbohydrazide | antitubercular agent; drug allergen |
fenfluramine | [no description available] | medium | 3 | 1 | (trifluoromethyl)benzenes; secondary amino compound | appetite depressant; serotonergic agonist; serotonin uptake inhibitor |
amlodipine | [no description available] | medium | 2 | 0 | dihydropyridine; ethyl ester; methyl ester; monochlorobenzenes; primary amino compound | antihypertensive agent; calcium channel blocker; vasodilator agent |
cx 4945 | [no description available] | medium | 3 | 0 | | |
parathion | [no description available] | medium | 5 | 0 | C-nitro compound; organic thiophosphate; organothiophosphate insecticide | acaricide; agrochemical; avicide; EC 3.1.1.7 (acetylcholinesterase) inhibitor; EC 3.1.1.8 (cholinesterase) inhibitor; mouse metabolite |
birinapant | [no description available] | medium | 2 | 0 | dipeptide | |
ferrostatin-1 | [no description available] | medium | 1 | 0 | ethyl ester; primary arylamine; substituted aniline | antifungal agent; antioxidant; ferroptosis inhibitor; neuroprotective agent; radiation protective agent; radical scavenger |
methyl-thiohydantoin-tryptophan | [no description available] | medium | 2 | 0 | organonitrogen compound; organooxygen compound | |
zoxamide | [no description available] | medium | 1 | 0 | alpha-chloroketone; benzamides; dichlorobenzene | |
idelalisib | [no description available] | medium | 2 | 1 | aromatic amine; organofluorine compound; purines; quinazolines; secondary amino compound | antineoplastic agent; apoptosis inducer; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor |
fludarabine | [no description available] | medium | 5 | 1 | purine nucleoside | |
vidarabine | [no description available] | medium | 8 | 2 | beta-D-arabinoside; purine nucleoside | antineoplastic agent; bacterial metabolite; nucleoside antibiotic |
valacyclovir | [no description available] | medium | 1 | 0 | L-valyl ester | antiviral drug |
piperacillin, tazobactam drug combination | [no description available] | medium | 4 | 0 | | |
rhenium | [no description available] | medium | 13 | 0 | manganese group element atom | |
desosamine | [no description available] | medium | 1 | 0 | amino sugar | |
epiglucan | [no description available] | medium | 21 | 0 | | |
flucytosine | [no description available] | medium | 116 | 0 | aminopyrimidine; nucleoside analogue; organofluorine compound; pyrimidine antifungal drug; pyrimidone | prodrug |
cellobiose | [no description available] | medium | 2 | 0 | cellobiose | epitope |
cellobial | [no description available] | medium | 1 | 0 | | |
isocoumarins | [no description available] | medium | 2 | 0 | isocoumarins | |
c 1311 | [no description available] | medium | 7 | 0 | | |
miv 150 | [no description available] | medium | 2 | 0 | | |
glycidyl methacrylate | [no description available] | medium | 3 | 0 | enoate ester; epoxide | |
divinyl benzene | [no description available] | medium | 1 | 0 | styrenes | |
r 115866 | [no description available] | medium | 26 | 3 | aromatic amine; benzothiazoles; secondary amino compound; triazoles | |
midostaurin | [no description available] | medium | 6 | 0 | benzamides; gamma-lactam; indolocarbazole; organic heterooctacyclic compound | antineoplastic agent; EC 2.7.11.13 (protein kinase C) inhibitor |
staurosporine | [no description available] | medium | 18 | 0 | ammonium ion derivative | |
idarubicin | [no description available] | medium | 9 | 2 | anthracycline antibiotic; deoxy hexoside; monosaccharide derivative | |
buprofezin | [no description available] | medium | 2 | 0 | thiadiazinane; ureas | |
1,6-anhydro-3,4-dideoxy-beta-d-glycero-hex-3-enopyran-2-ulose | [no description available] | medium | 1 | 0 | anhydrohexose; deoxyketohexose | |
alpha-naphthylphthalamic acid | [no description available] | medium | 3 | 0 | carboxylic acid; dicarboxylic acid monoamide; N-(1-naphthyl)carboxamide | herbicide |
5-(4-chlorophenyl)-4h-1,2,4-triazole-3-thiol | [no description available] | medium | 6 | 0 | triazoles | |
pyrazolanthrone | [no description available] | medium | 1 | 0 | anthrapyrazole; aromatic ketone; cyclic ketone | antineoplastic agent; c-Jun N-terminal kinase inhibitor; geroprotector |
thyroxine | [no description available] | medium | 25 | 0 | 2-halophenol; iodophenol; L-phenylalanine derivative; non-proteinogenic L-alpha-amino acid; thyroxine zwitterion; thyroxine | antithyroid drug; human metabolite; mouse metabolite; thyroid hormone |
laquinimod | [no description available] | medium | 1 | 0 | aromatic amide | |
3-(1-(3-(biphenyl-4-ylamino)-3-oxopropyl)-1h-1,2,3-triazol-4-yl)-6-hydroxy-1-methyl-2-phenyl-1h-indole-5-carboxylic acid | [no description available] | medium | 4 | 0 | | |
trametinib | [no description available] | medium | 5 | 1 | acetamides; aromatic amine; cyclopropanes; organofluorine compound; organoiodine compound; pyridopyrimidine; ring assembly | anticoronaviral agent; antineoplastic agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor; geroprotector |
chlordiazepoxide | [no description available] | medium | 13 | 1 | benzodiazepine | |
guanfacine | [no description available] | medium | 1 | 0 | acetamides | |
ketamine | [no description available] | medium | 2 | 0 | cyclohexanones; monochlorobenzenes; secondary amino compound | analgesic; environmental contaminant; intravenous anaesthetic; neurotoxin; NMDA receptor antagonist; xenobiotic |
propofol | [no description available] | medium | 4 | 0 | phenols | anticonvulsant; antiemetic; intravenous anaesthetic; radical scavenger; sedative |
hydromorphone | [no description available] | medium | 1 | 0 | morphinane alkaloid; organic heteropentacyclic compound | mu-opioid receptor agonist; opioid analgesic |
thiobarbituric acid | [no description available] | medium | 2 | 0 | barbiturates | allergen; reagent |
thienopyrimidine | [no description available] | medium | 6 | 0 | | |
hexamethylene bisacetamide | [no description available] | medium | 3 | 0 | acetamides | |
drometrizole | [no description available] | medium | 20 | 0 | triazoles | |
phthalazine | [no description available] | medium | 2 | 0 | azaarene; mancude organic heterobicyclic parent; ortho-fused heteroarene; phthalazines | |
fenpropathrin, (+-)-isomer | [no description available] | medium | 2 | 0 | aromatic ether; cyclopropanecarboxylate ester | agrochemical; pyrethroid ester acaricide; pyrethroid ester insecticide |
isoquinoline | [no description available] | medium | 6 | 0 | azaarene; isoquinolines; mancude organic heterobicyclic parent; ortho-fused heteroarene | |
ursane | [no description available] | medium | 1 | 0 | terpenoid fundamental parent; triterpene | |
lupane | [no description available] | medium | 1 | 0 | | |
ganciclovir | [no description available] | medium | 5 | 0 | 2-aminopurines; oxopurine | antiinfective agent; antiviral drug |
triptolide | [no description available] | medium | 2 | 0 | diterpenoid; epoxide; gamma-lactam; organic heteroheptacyclic compound | antispermatogenic agent; plant metabolite |
lithium chloride | [no description available] | medium | 7 | 0 | inorganic chloride; lithium salt | antimanic drug; geroprotector |
okadaic acid | [no description available] | medium | 5 | 0 | ketal | |
nad | [no description available] | medium | 24 | 0 | organophosphate oxoanion | cofactor; human metabolite; hydrogen acceptor; Saccharomyces cerevisiae metabolite |
resazurin | [no description available] | medium | 5 | 0 | phenoxazine | |
xanthenes | [no description available] | medium | 11 | 0 | xanthene | |
isothiocyanic acid | [no description available] | medium | 3 | 0 | hydracid; one-carbon compound | |
2-chloro-n(6)cyclopentyladenosine | [no description available] | medium | 18 | 0 | | |
digoxin | [no description available] | medium | 11 | 5 | cardenolide glycoside; steroid saponin | anti-arrhythmia drug; cardiotonic drug; EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor; epitope |
clay | [no description available] | medium | 13 | 0 | | |
climbazole | [no description available] | medium | 1 | 0 | aromatic ether; hemiaminal ether; imidazoles; ketone; monochlorobenzenes | |
glutathione disulfide | [no description available] | medium | 3 | 0 | glutathione derivative; organic disulfide | Escherichia coli metabolite; mouse metabolite |
volasertib | [no description available] | medium | 2 | 0 | | |
laminaran | [no description available] | medium | 6 | 0 | | |
enfumafungin | [no description available] | medium | 1 | 0 | lactol; monosaccharide derivative; triterpenoid saponin | antifungal agent |
deet | [no description available] | medium | 3 | 0 | benzamides; monocarboxylic acid amide | environmental contaminant; insect repellent; xenobiotic |
n-(4-ethylphenyl)-2-((4-ethyl-5-(3-pyridinyl)-4h-1,2,4-triazol-3-yl)thio)acetamide | [no description available] | medium | 15 | 0 | | |
lapachol | [no description available] | medium | 1 | 0 | | |
isosteviol | [no description available] | medium | 4 | 0 | diterpenoid | |
bms-626529 | [no description available] | medium | 14 | 3 | | |
sar405 | [no description available] | medium | 1 | 0 | | |
acetylthiocholine iodide | [no description available] | medium | 1 | 0 | | |
acetylthiocholine | [no description available] | medium | 1 | 0 | | |
nifurtimox | [no description available] | medium | 11 | 0 | nitrofuran antibiotic | |
arginyl-glycyl-aspartic acid | [no description available] | medium | 12 | 0 | oligopeptide | |
icg 001 | [no description available] | medium | 1 | 0 | | |
zeatin | [no description available] | medium | 4 | 0 | zeatin | plant metabolite |
fg-4592 | [no description available] | medium | 4 | 0 | aromatic ether; isoquinolines; N-acylglycine | EC 1.14.11.2 (procollagen-proline dioxygenase) inhibitor; EC 1.14.11.29 (hypoxia-inducible factor-proline dioxygenase) inhibitor |
sc 26196 | [no description available] | medium | 1 | 0 | | |
vx-970 | [no description available] | medium | 2 | 0 | sulfonamide | |
trazodone | [no description available] | medium | 26 | 2 | monochlorobenzenes; N-alkylpiperazine; N-arylpiperazine; triazolopyridine | adrenergic antagonist; antidepressant; anxiolytic drug; H1-receptor antagonist; sedative; serotonin uptake inhibitor |
pitolisant | [no description available] | medium | 1 | 0 | organochlorine compound | |
oxyfluorofen | [no description available] | medium | 1 | 0 | aromatic ether | EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor; herbicide |
ticagrelor | [no description available] | medium | 2 | 0 | aryl sulfide; hydroxyether; organofluorine compound; secondary amino compound; triazolopyrimidines | P2Y12 receptor antagonist; platelet aggregation inhibitor |
cevipabulin | [no description available] | medium | 8 | 1 | | |
efavirenz | [no description available] | medium | 38 | 14 | acetylenic compound; benzoxazine; cyclopropanes; organochlorine compound; organofluorine compound | antiviral drug; HIV-1 reverse transcriptase inhibitor |
etanidazole | [no description available] | medium | 3 | 0 | C-nitro compound; imidazoles; monocarboxylic acid amide | alkylating agent; antineoplastic agent; prodrug; radiosensitizing agent |
pr-104 | [no description available] | medium | 1 | 0 | | |
2-(2-nitro-1h-imidazol-1-yl)-n-(2,2,3,3,3-pentafluoropropyl)acetamide | [no description available] | medium | 3 | 0 | | |
ranolazine | [no description available] | medium | 10 | 0 | aromatic amide; monocarboxylic acid amide; monomethoxybenzene; N-alkylpiperazine; secondary alcohol | |
epz-6438 | [no description available] | medium | 1 | 0 | | |
mepanipyrim | [no description available] | medium | 2 | 0 | acetylenic compound; aminopyrimidine; anilinopyrimidine fungicide; secondary amino compound | antifungal agrochemical; aryl hydrocarbon receptor agonist; hepatotoxic agent |
methylparaben | [no description available] | medium | 3 | 0 | paraben | antifungal agent; antimicrobial food preservative; neuroprotective agent; plant metabolite |
chlorine | [no description available] | medium | 11 | 0 | diatomic chlorine; gas molecular entity | bleaching agent |
ethyl-p-hydroxybenzoate | [no description available] | medium | 1 | 0 | ethyl ester; paraben | antifungal agent; antimicrobial food preservative; phytoestrogen; plant metabolite |
triclocarban | [no description available] | medium | 3 | 0 | dichlorobenzene; monochlorobenzenes; phenylureas | antimicrobial agent; antiseptic drug; disinfectant; environmental contaminant; xenobiotic |
propylparaben | [no description available] | medium | 9 | 0 | benzoate ester; paraben; phenols | antifungal agent; antimicrobial agent |
amphotericin b, deoxycholate drug combination | [no description available] | medium | 31 | 2 | | |
bardoxolone methyl | [no description available] | medium | 2 | 0 | cyclohexenones | |
camptothecin | [no description available] | medium | 16 | 0 | delta-lactone; pyranoindolizinoquinoline; quinoline alkaloid; tertiary alcohol | antineoplastic agent; EC 5.99.1.2 (DNA topoisomerase) inhibitor; genotoxin; plant metabolite |
levonorgestrel | [no description available] | medium | 8 | 5 | 17beta-hydroxy steroid; 3-oxo-Delta(4) steroid; terminal acetylenic compound | contraceptive drug; female contraceptive drug; progestin; synthetic oral contraceptive |
ethinyl estradiol-norgestrel combination | [no description available] | medium | 1 | 1 | | |
cerium | [no description available] | medium | 7 | 0 | f-block element atom; lanthanoid atom | |
acetosulfame | [no description available] | medium | 3 | 0 | organic heteromonocyclic compound; organonitrogen heterocyclic compound; oxacycle; sulfamate ester | environmental contaminant; sweetening agent; xenobiotic |
defactinib | [no description available] | medium | 1 | 0 | | |
dipyrromethene | [no description available] | medium | 1 | 0 | dipyrrins | |
porphobilinogen | [no description available] | medium | 1 | 0 | aralkylamino compound; dicarboxylic acid; pyrroles | Escherichia coli metabolite; metabolite; mouse metabolite |
probenecid | [no description available] | medium | 7 | 0 | benzoic acids; sulfonamide | uricosuric drug |
su 11248 | [no description available] | medium | 5 | 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 |
phenacyl bromide | [no description available] | medium | 1 | 0 | acetophenones; alpha-bromoketone | metabolite |
thiocyanate | [no description available] | medium | 2 | 0 | pseudohalide anion; sulfur molecular entity | human metabolite |
oxazolidin-2-one | [no description available] | medium | 89 | 8 | carbamate ester; oxazolidinone | metabolite |
linezolid | [no description available] | medium | 9 | 0 | acetamides; morpholines; organofluorine compound; oxazolidinone | antibacterial drug; protein synthesis inhibitor |
sulfamerazine | [no description available] | medium | 1 | 0 | pyrimidines; sulfonamide antibiotic; sulfonamide | antiinfective agent; drug allergen |
sulfamic acid | [no description available] | medium | 5 | 0 | sulfamic acids | |
sulfenamide | [no description available] | medium | 1 | 0 | | |
coronene | [no description available] | medium | 1 | 0 | ortho- and peri-fused polycyclic arene | |
carbofuran | [no description available] | medium | 7 | 0 | 1-benzofurans; carbamate ester | acaricide; agrochemical; avicide; carbamate insecticide; EC 3.1.1.7 (acetylcholinesterase) inhibitor; EC 3.1.1.8 (cholinesterase) inhibitor; nematicide |
methamidophos | [no description available] | medium | 2 | 0 | organic thiophosphate; organothiophosphate insecticide; phosphoramide | acaricide; agrochemical; avicide |
hevein | [no description available] | medium | 1 | 0 | | |
web 2086 | [no description available] | medium | 576 | 7 | organonitrogen heterocyclic compound; organosulfur heterocyclic compound | |
1-hexadecyl-2-acetyl-glycero-3-phosphocholine | [no description available] | medium | 752 | 10 | 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine | antihypertensive agent; beta-adrenergic antagonist; bronchoconstrictor agent; hematologic agent; vasodilator agent |
glutaminase | [no description available] | medium | 2 | 0 | | |
ifosfamide | [no description available] | medium | 3 | 1 | ifosfamides | alkylating agent; antineoplastic agent; environmental contaminant; immunosuppressive agent; xenobiotic |
etoposide | [no description available] | medium | 10 | 1 | beta-D-glucoside; furonaphthodioxole; organic heterotetracyclic compound | antineoplastic agent; DNA synthesis inhibitor |
deoxyglucose | [no description available] | medium | 17 | 3 | | |
alvocidib | [no description available] | medium | 4 | 0 | dihydroxyflavone; hydroxypiperidine; monochlorobenzenes; tertiary amino compound | antineoplastic agent; antirheumatic drug; apoptosis inducer; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor |
kasugamycin | [no description available] | medium | 1 | 0 | | |
cgs 15943 | [no description available] | medium | 88 | 0 | aromatic amine; biaryl; furans; organochlorine compound; primary amino compound; quinazolines; triazoloquinazoline | adenosine A1 receptor antagonist; adenosine A2A receptor antagonist; antineoplastic agent; central nervous system stimulant |
mycophenolic acid | [no description available] | medium | 5 | 1 | 2-benzofurans; gamma-lactone; monocarboxylic acid; phenols | anticoronaviral agent; antimicrobial agent; antineoplastic agent; EC 1.1.1.205 (IMP dehydrogenase) inhibitor; environmental contaminant; immunosuppressive agent; mycotoxin; Penicillium metabolite; xenobiotic |
cyanides | [no description available] | medium | 50 | 0 | pseudohalide anion | EC 1.9.3.1 (cytochrome c oxidase) inhibitor |
aconitine | [no description available] | medium | 4 | 0 | | |
octane | [no description available] | medium | 1 | 0 | alkane | xenobiotic |
lenvatinib | [no description available] | medium | 1 | 0 | aromatic amide; aromatic ether; cyclopropanes; monocarboxylic acid amide; monochlorobenzenes; phenylureas; quinolines | antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; fibroblast growth factor receptor antagonist; orphan drug; vascular endothelial growth factor receptor antagonist |
lenalidomide | [no description available] | medium | 13 | 0 | aromatic amine; dicarboximide; isoindoles; piperidones | angiogenesis inhibitor; antineoplastic agent; immunomodulator |
phenytoin | [no description available] | medium | 22 | 2 | imidazolidine-2,4-dione | anticonvulsant; drug allergen; sodium channel blocker; teratogenic agent |
corticosterone | [no description available] | medium | 14 | 0 | 11beta-hydroxy steroid; 20-oxo steroid; 21-hydroxy steroid; 3-oxo-Delta(4) steroid; C21-steroid; glucocorticoid; primary alpha-hydroxy ketone | human metabolite; mouse metabolite |
paroxetine | [no description available] | medium | 31 | 12 | aromatic ether; benzodioxoles; organofluorine compound; piperidines | antidepressant; anxiolytic drug; hepatotoxic agent; P450 inhibitor; serotonin uptake inhibitor |
cadmium | [no description available] | medium | 26 | 0 | cadmium molecular entity; zinc group element atom | |
u 18666a | [no description available] | medium | 3 | 0 | hydrochloride | antiviral agent; EC 1.3.1.72 (Delta(24)-sterol reductase) inhibitor; Hedgehog signaling pathway inhibitor; nicotinic antagonist; sterol biosynthesis inhibitor |
1-aminobenzotriazole | [no description available] | medium | 198 | 0 | | |
divinyl sulfone | [no description available] | medium | 5 | 0 | sulfone | cross-linking reagent |
thiamorpholine | [no description available] | medium | 3 | 0 | saturated organic heteromonocyclic parent; thiomorpholines | |
chenodeoxycholic acid | [no description available] | medium | 2 | 0 | bile acid; C24-steroid; dihydroxy-5beta-cholanic acid | human metabolite; mouse metabolite |
obeticholic acid | [no description available] | medium | 2 | 0 | 3alpha-hydroxy steroid; 7alpha-hydroxy steroid; dihydroxy-5beta-cholanic acid | farnesoid X receptor agonist; hepatoprotective agent |
phthalocyanine | [no description available] | medium | 7 | 0 | phthalocyanines; tetrapyrrole fundamental parent | |
3-(6-isobutyl-9-methoxy-1,4-dioxo-1,2,3,4,6,7,12,12a-octahydropyrazino(1',2'-1,6)pyrido(3,4-b)indol-3-yl)propionic acid tert-butyl ester | [no description available] | medium | 1 | 0 | | |
ly335979 | [no description available] | medium | 2 | 0 | carbopolycyclic compound | |
tanespimycin | [no description available] | medium | 16 | 0 | 1,4-benzoquinones; ansamycin; carbamate ester; organic heterobicyclic compound; secondary amino compound | antineoplastic agent; apoptosis inducer; Hsp90 inhibitor |
carbon monoxide | [no description available] | medium | 20 | 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 |
quetiapine fumarate | [no description available] | medium | 7 | 0 | fumarate salt | |
gramine | [no description available] | medium | 1 | 0 | aminoalkylindole; indole alkaloid; tertiary amino compound | antibacterial agent; antiviral agent; plant metabolite; serotonergic antagonist |
glyceryl 2-arachidonate | [no description available] | medium | 3 | 0 | 2-acylglycerol 20:4; endocannabinoid | human metabolite |
gamma-aminobutyric acid | [no description available] | medium | 76 | 2 | amino acid zwitterion; gamma-amino acid; monocarboxylic acid | human metabolite; neurotransmitter; Saccharomyces cerevisiae metabolite; signalling molecule |
anandamide | [no description available] | medium | 2 | 0 | endocannabinoid; N-acylethanolamine 20:4 | human blood serum metabolite; neurotransmitter; vasodilator agent |
olsalazine | [no description available] | medium | 1 | 0 | azobenzenes; dicarboxylic acid | non-steroidal anti-inflammatory drug; prodrug |
aprepitant | [no description available] | medium | 4 | 0 | (trifluoromethyl)benzenes; cyclic acetal; morpholines; triazoles | antidepressant; antiemetic; neurokinin-1 receptor antagonist; peripheral nervous system drug; substance P receptor antagonist |
furosemide | [no description available] | medium | 12 | 0 | chlorobenzoic acid; furans; sulfonamide | environmental contaminant; loop diuretic; xenobiotic |
azd 6244 | [no description available] | medium | 6 | 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 |
17-(dimethylaminoethylamino)-17-demethoxygeldanamycin | [no description available] | medium | 6 | 0 | 1,4-benzoquinones; ansamycin; carbamate ester; secondary amino compound; tertiary amino compound | Hsp90 inhibitor |
lignin | [no description available] | medium | 22 | 0 | | |
myricetin | [no description available] | medium | 2 | 0 | 7-hydroxyflavonol; hexahydroxyflavone | antineoplastic agent; antioxidant; cyclooxygenase 1 inhibitor; food component; geroprotector; hypoglycemic agent; plant metabolite |
benzbromarone | [no description available] | medium | 6 | 1 | 1-benzofurans; aromatic ketone | uricosuric drug |
arhalofenate | [no description available] | medium | 5 | 0 | | |
cardiovascular agents | [no description available] | medium | 9 | 0 | | |
teriflunomide | [no description available] | medium | 3 | 0 | (trifluoromethyl)benzenes; aromatic amide; enamide; enol; nitrile; secondary carboxamide | drug metabolite; EC 1.3.98.1 [dihydroorotate oxidase (fumarate)] inhibitor; hepatotoxic agent; non-steroidal anti-inflammatory drug; tyrosine kinase inhibitor |
brequinar | [no description available] | medium | 1 | 0 | biphenyls; monocarboxylic acid; monofluorobenzenes; quinolinemonocarboxylic acid | anticoronaviral agent; antimetabolite; antineoplastic agent; antiviral agent; EC 1.3.5.2 [dihydroorotate dehydrogenase (quinone)] inhibitor; immunosuppressive agent; pyrimidine synthesis inhibitor |
leflunomide | [no description available] | medium | 4 | 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 |
vidofludimus | [no description available] | medium | 1 | 0 | | |
cobicistat | [no description available] | medium | 2 | 0 | 1,3-thiazoles; carbamate ester; monocarboxylic acid amide; morpholines; ureas | P450 inhibitor |
bmn 673 | [no description available] | medium | 1 | 0 | | |
hesperidin | [no description available] | medium | 5 | 0 | 3'-hydroxyflavanones; 4'-methoxyflavanones; dihydroxyflavanone; disaccharide derivative; flavanone glycoside; monomethoxyflavanone; rutinoside | mutagen |
hesperetin | [no description available] | medium | 5 | 0 | 3'-hydroxyflavanones; 4'-methoxyflavanones; monomethoxyflavanone; trihydroxyflavanone | antineoplastic agent; antioxidant; plant metabolite |
3,4-dimethoxytoluene | [no description available] | medium | 1 | 0 | | |
toluene | [no description available] | medium | 6 | 0 | methylbenzene; toluenes; volatile organic compound | cholinergic antagonist; fuel additive; neurotoxin; non-polar solvent |
choline salicylate | [no description available] | medium | 1 | 0 | hydroxybenzoic acid | |
choline | [no description available] | medium | 2 | 0 | cholines | allergen; Daphnia magna metabolite; Escherichia coli metabolite; human metabolite; mouse metabolite; neurotransmitter; nutrient; plant metabolite; Saccharomyces cerevisiae metabolite |
salicylates | [no description available] | medium | 13 | 0 | monohydroxybenzoate | plant metabolite |
salsolinol | [no description available] | medium | 1 | 0 | 1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol | human urinary metabolite |
acetic acid | [no description available] | medium | 19 | 0 | monocarboxylic acid | antimicrobial food preservative; Daphnia magna metabolite; food acidity regulator; protic solvent |
salinomycin | [no description available] | medium | 4 | 0 | polyketide; spiroketal | animal growth promotant; potassium ionophore |
3-hydroxybutanal | [no description available] | medium | 3 | 0 | | |
gentamicin | [no description available] | medium | 9 | 0 | | |
ampicillin | [no description available] | medium | 12 | 0 | beta-lactam antibiotic; penicillin allergen; penicillin | antibacterial drug |
ethylene oxide | [no description available] | medium | 1 | 0 | gas molecular entity; oxacycle; saturated organic heteromonocyclic parent | allergen; mouse metabolite; mutagen |
fluoxastrobin | [no description available] | medium | 2 | 0 | aromatic ether; dioxazine; monochlorobenzenes; organofluorine compound; oxime O-ether; pyrimidines; strobilurin antifungal agent | antifungal agrochemical; mitochondrial cytochrome-bc1 complex inhibitor |
chlormequat | [no description available] | medium | 8 | 0 | quaternary ammonium ion | plant growth retardant |
ly-2157299 | [no description available] | medium | 1 | 0 | aromatic amide; methylpyridines; monocarboxylic acid amide; pyrrolopyrazole; quinolines | antineoplastic agent; TGFbeta receptor antagonist |
paraoxon | [no description available] | medium | 2 | 0 | aryl dialkyl phosphate; organophosphate insecticide | EC 3.1.1.7 (acetylcholinesterase) inhibitor; mouse metabolite |
ssya10-001 | [no description available] | medium | 3 | 0 | | |
nitrites | [no description available] | medium | 20 | 0 | monovalent inorganic anion; nitrogen oxoanion; reactive nitrogen species | human metabolite |
n-methylaspartate | [no description available] | medium | 21 | 0 | amino dicarboxylic acid; D-alpha-amino acid; D-aspartic acid derivative; secondary amino compound | neurotransmitter agent |
alpha-amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid | [no description available] | medium | 8 | 0 | non-proteinogenic alpha-amino acid | |
trovafloxacin | [no description available] | medium | 2 | 0 | | |
4-aminoquinoline | [no description available] | medium | 3 | 0 | | |
wrenchnolol | [no description available] | medium | 1 | 0 | | |
triethyl phosphine gold | [no description available] | medium | 1 | 0 | | |
calcium gluconate | [no description available] | medium | 1 | 0 | calcium salt | nutraceutical |
azidotrimethylsilane | [no description available] | medium | 2 | 0 | | |
fibrinogen | [no description available] | medium | 8 | 0 | iditol | fungal metabolite |
bay 80-6946 | [no description available] | medium | 1 | 0 | | |
lovastatin | [no description available] | medium | 7 | 0 | delta-lactone; fatty acid ester; hexahydronaphthalenes; polyketide; statin (naturally occurring) | anticholesteremic drug; antineoplastic agent; Aspergillus metabolite; prodrug |
folic acid | [no description available] | medium | 6 | 0 | folic acids; N-acyl-amino acid | human metabolite; mouse metabolite; nutrient |
alpha-aminobutyric acid | [no description available] | medium | 1 | 0 | alpha-aminobutyric acid; D-alpha-amino acid | |
homopropargylglycine | [no description available] | medium | 2 | 0 | | |
acyclovir | [no description available] | medium | 8 | 0 | 2-aminopurines; oxopurine | antimetabolite; antiviral drug |
thiometon | [no description available] | medium | 1 | 0 | organic thiophosphate; organosulfur compound; organothiophosphate insecticide | acaricide; agrochemical; EC 3.1.1.7 (acetylcholinesterase) inhibitor |
phosalone | [no description available] | medium | 1 | 0 | 1,3-benzoxazoles; carbamate ester; organochlorine insecticide; organothiophosphate insecticide | acaricide; agrochemical; EC 3.1.1.7 (acetylcholinesterase) inhibitor; EC 3.1.1.8 (cholinesterase) inhibitor |
chrysin | [no description available] | medium | 2 | 0 | 7-hydroxyflavonol; dihydroxyflavone | anti-inflammatory agent; antineoplastic agent; antioxidant; EC 2.7.11.18 (myosin-light-chain kinase) inhibitor; hepatoprotective agent; plant metabolite |
retinol | [no description available] | medium | 8 | 0 | retinol; vitamin A | human metabolite; mouse metabolite; plant metabolite |
eletriptan | [no description available] | medium | 32 | 5 | indoles; N-alkylpyrrolidine; sulfone | non-steroidal anti-inflammatory drug; serotonergic agonist; vasoconstrictor agent |
zolmitriptan | [no description available] | medium | 58 | 7 | oxazolidinone; tryptamines | anti-inflammatory drug; serotonergic agonist; vasoconstrictor agent |
naratriptan | [no description available] | medium | 39 | 3 | heteroarylpiperidine; sulfonamide; tryptamines | serotonergic agonist; vasoconstrictor agent |
almotriptan | [no description available] | medium | 27 | 4 | indoles; sulfonamide; tertiary amine | non-steroidal anti-inflammatory drug; serotonergic agonist; vasoconstrictor agent |
1,3-cyclohexanedione | [no description available] | medium | 1 | 0 | beta-diketone; cyclohexanedione | |
tiletamine hydrochloride | [no description available] | medium | 5 | 0 | | |
hymecromone | [no description available] | medium | 1 | 0 | hydroxycoumarin | antineoplastic agent; hyaluronic acid synthesis inhibitor |
combretastatin | [no description available] | medium | 9 | 0 | | |
diflunisal | [no description available] | medium | 2 | 0 | monohydroxybenzoic acid; organofluorine compound | non-narcotic analgesic; non-steroidal anti-inflammatory drug |
pyrimethanil | [no description available] | medium | 10 | 0 | aminopyrimidine; anilinopyrimidine fungicide; secondary amino compound | antifungal agrochemical; aryl hydrocarbon receptor agonist; environmental contaminant; xenobiotic |
phthalimide | [no description available] | medium | 2 | 0 | phthalimides | |
2-naphthoxyacetic acid | [no description available] | medium | 1 | 0 | naphthyloxyacetic acid | |
indole-3-acetonitrile | [no description available] | medium | 1 | 0 | indoles; nitrile | auxin; human xenobiotic metabolite; plant hormone; plant metabolite |
indole-3-acetaldehyde | [no description available] | medium | 1 | 0 | indoleacetaldehyde | bacterial metabolite; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite |
indoleacetamide | [no description available] | medium | 1 | 0 | indoles; monocarboxylic acid amide; N-acylammonia | bacterial metabolite; fungal metabolite; plant metabolite |
propylene glycol | [no description available] | medium | 3 | 0 | glycol; propane-1,2-diols | allergen; human xenobiotic metabolite; mouse metabolite; protic solvent |
lamotrigine | [no description available] | medium | 11 | 1 | 1,2,4-triazines; dichlorobenzene; primary arylamine | anticonvulsant; antidepressant; antimanic drug; calcium channel blocker; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; environmental contaminant; excitatory amino acid antagonist; geroprotector; non-narcotic analgesic; xenobiotic |
cinromide | [no description available] | medium | 1 | 0 | cinnamamides; secondary carboxamide | |
topiramate | [no description available] | medium | 15 | 1 | cyclic ketal; ketohexose derivative; sulfamate ester | anticonvulsant; sodium channel blocker |
felbamate | [no description available] | medium | 3 | 0 | carbamate ester | anticonvulsant; neuroprotective agent |
incb039110 | [no description available] | medium | 2 | 0 | | |
cep 33779 | [no description available] | medium | 11 | 0 | | |
arq 197 | [no description available] | medium | 1 | 0 | indoles | |
5-(4-amino-1-propan-2-yl-3-pyrazolo[3,4-d]pyrimidinyl)-1,3-benzoxazol-2-amine | [no description available] | medium | 3 | 1 | benzoxazole | |
4-butyrolactone | [no description available] | medium | 9 | 0 | butan-4-olide | metabolite; neurotoxin |
butenolide | [no description available] | medium | 1 | 0 | butenolide | |
flupyradifurone | [no description available] | medium | 2 | 0 | butenolide; enamine; monochloropyridine; organofluorine insecticide; tertiary amino compound | insecticide; nicotinic acetylcholine receptor agonist |
topotecan | [no description available] | medium | 5 | 1 | pyranoindolizinoquinoline | antineoplastic agent; EC 5.99.1.2 (DNA topoisomerase) inhibitor |
ceric oxide | [no description available] | medium | 3 | 0 | cerium molecular entity; metal oxide | |
16-(2'-o-glucopyranosylglucopyranosyloxy)hexadecanoic acid 1',4''-lactone 6',6''-diacetate | [no description available] | medium | 1 | 0 | | |
purine | [no description available] | medium | 9 | 0 | purine | |
at 13387 | [no description available] | medium | 4 | 0 | benzamides; isoindoles; N-alkylpiperazine; resorcinols; tertiary carboxamide | antineoplastic agent; Hsp90 inhibitor |
quizartinib | [no description available] | medium | 2 | 0 | benzoimidazothiazole; isoxazoles; morpholines; phenylureas | antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; necroptosis inhibitor |
grazoprevir | [no description available] | medium | 3 | 0 | aromatic ether; azamacrocycle; carbamate ester; cyclopropanes; lactam; N-sulfonylcarboxamide; quinoxaline derivative | antiviral drug; hepatitis C protease inhibitor; hepatoprotective agent |
apixaban | [no description available] | medium | 2 | 0 | aromatic ether; lactam; piperidones; pyrazolopyridine | anticoagulant; EC 3.4.21.6 (coagulation factor Xa) inhibitor |
azobenzene | [no description available] | medium | 6 | 0 | azobenzenes | |
4'-demethylepipodophyllotoxin | [no description available] | medium | 1 | 0 | furonaphthodioxole; organic heterotetracyclic compound; phenols | antineoplastic agent |
podophyllotoxin | [no description available] | medium | 13 | 0 | furonaphthodioxole; lignan; organic heterotetracyclic compound | antimitotic; antineoplastic agent; keratolytic drug; microtubule-destabilising agent; plant metabolite; tubulin modulator |
nor-beta-lapachone | [no description available] | medium | 1 | 0 | | |
rubimaillin | [no description available] | medium | 1 | 0 | benzochromene; methyl ester; phenols | acyl-CoA:cholesterol acyltransferase 2 inhibitor; anti-inflammatory agent; antineoplastic agent; apoptosis inducer; neuroprotective agent; NF-kappaB inhibitor; plant metabolite |
zaleplon | [no description available] | medium | 2 | 1 | nitrile; pyrazolopyrimidine | anticonvulsant; anxiolytic drug; central nervous system depressant; sedative |
amplex red | [no description available] | medium | 1 | 0 | | |
toxin ii (anemonia sulcata) | [no description available] | medium | 2 | 0 | | |
e 4031 | [no description available] | medium | 2 | 0 | sulfonamide | |
ammonium hydroxide | [no description available] | medium | 10 | 0 | 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 |
s 1033 | [no description available] | medium | 3 | 0 | (trifluoromethyl)benzenes; imidazoles; pyridines; pyrimidines; secondary amino compound; secondary carboxamide | anticoronaviral agent; antineoplastic agent; tyrosine kinase inhibitor |
sb 225002 | [no description available] | medium | 1 | 0 | nitrophenol | |
interleukin-8 | [no description available] | medium | 36 | 1 | | |
glycine amide | [no description available] | medium | 2 | 0 | amino acid amide; glycine derivative | |
glycolamide | [no description available] | medium | 1 | 0 | acetamides | |
betaine | [no description available] | medium | 5 | 0 | amino-acid betaine; glycine derivative | fundamental metabolite |
levodopa | [no description available] | medium | 32 | 2 | amino acid zwitterion; dopa; L-tyrosine derivative; non-proteinogenic L-alpha-amino acid | allelochemical; antidyskinesia agent; antiparkinson drug; dopaminergic agent; hapten; human metabolite; mouse metabolite; neurotoxin; plant growth retardant; plant metabolite; prodrug |
oxidopamine | [no description available] | medium | 25 | 0 | benzenetriol; catecholamine; primary amino compound | drug metabolite; human metabolite; neurotoxin |
eltoprazine | [no description available] | medium | 2 | 0 | | |
diclofenac | [no description available] | medium | 19 | 1 | amino acid; aromatic amine; dichlorobenzene; monocarboxylic acid; secondary amino compound | antipyretic; drug allergen; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; environmental contaminant; non-narcotic analgesic; non-steroidal anti-inflammatory drug; xenobiotic |
harmicine | [no description available] | medium | 1 | 0 | | |
2-naphthoic acid | [no description available] | medium | 1 | 0 | naphthoic acid | mouse metabolite; xenobiotic metabolite |
benzoic acid | [no description available] | medium | 4 | 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 |
benzofuran | [no description available] | medium | 4 | 0 | 1-benzofurans; benzofuran | |
1h-benzotriazole-5-carboxylic acid | [no description available] | medium | 4 | 0 | | |
totarol | [no description available] | medium | 1 | 0 | diterpenoid | metabolite |
decitabine | [no description available] | medium | 6 | 0 | 2'-deoxyribonucleoside | |
theasinensin a | [no description available] | medium | 1 | 0 | biflavonoid; gallate ester; proanthocyanidin | anti-inflammatory agent; anticoronaviral agent; apoptosis inducer; EC 3.2.1.20 (alpha-glucosidase) inhibitor; hepatoprotective agent; hypoglycemic agent; melanin synthesis inhibitor; plant metabolite |
gsk-2816126 | [no description available] | medium | 1 | 0 | piperazines; pyridines | |
spirodiclofen | [no description available] | medium | 3 | 0 | dichlorobenzene; gamma-lactone; organochlorine acaricide; oxaspiro compound | |
n-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexanecarboxamide | [no description available] | medium | 3 | 0 | anilide fungicide; aromatic amide; dichlorobenzene; monocarboxylic acid amide; phenols | antifungal agrochemical; EC 1.14.13.72 (methylsterol monooxygenase) inhibitor; sterol biosynthesis inhibitor |
lanosterol | [no description available] | medium | 14 | 0 | 14alpha-methyl steroid; 3beta-sterol; tetracyclic triterpenoid | bacterial metabolite; human metabolite; mouse metabolite; plant metabolite; Saccharomyces cerevisiae metabolite |
cloransulam-methyl | [no description available] | medium | 1 | 0 | methyl ester; monochlorobenzenes; organofluorine compound; sulfonamide; triazolopyrimidines | agrochemical; EC 2.2.1.6 (acetolactate synthase) inhibitor; herbicide |
lormetazepam | [no description available] | medium | 1 | 1 | 1,4-benzodiazepinone; organochlorine compound | sedative |
lorazepam | [no description available] | medium | 8 | 5 | benzodiazepine | |
dactinomycin | [no description available] | medium | 15 | 0 | actinomycin | mutagen |
nu 7441 | [no description available] | medium | 1 | 0 | dibenzothiophenes | |
pyrroline | [no description available] | medium | 2 | 0 | pyrroline | |
nitenpyram | [no description available] | medium | 1 | 0 | chloropyridyl insecticide; nitenpyram | |
3,4-dihydroxyphenylglycol | [no description available] | medium | 2 | 1 | catechols; tetrol | metabolite; mouse metabolite |
methoxyhydroxyphenylglycol | [no description available] | medium | 3 | 1 | methoxybenzenes; phenols | |
secinh3 | [no description available] | medium | 25 | 0 | triazoles | |
succinic acid | [no description available] | medium | 3 | 0 | alpha,omega-dicarboxylic acid; C4-dicarboxylic acid | anti-ulcer drug; fundamental metabolite; micronutrient; nutraceutical; radiation protective agent |
js399-19 | [no description available] | medium | 2 | 0 | | |
ethacrynic acid | [no description available] | medium | 1 | 0 | aromatic ether; aromatic ketone; dichlorobenzene; monocarboxylic acid | EC 2.5.1.18 (glutathione transferase) inhibitor; ion transport inhibitor; loop diuretic |
u-50488 | [no description available] | medium | 3 | 0 | dichlorobenzene; monocarboxylic acid amide; N-alkylpyrrolidine | analgesic; antitussive; calcium channel blocker; diuretic; kappa-opioid receptor agonist |
1-octanol | [no description available] | medium | 2 | 0 | octanol; primary alcohol | antifungal agent; bacterial metabolite; fuel additive; kairomone; plant metabolite |
dapsone | [no description available] | medium | 2 | 0 | substituted aniline; sulfone | anti-inflammatory drug; antiinfective agent; antimalarial; leprostatic drug |
methylazoxymethanol acetate | [no description available] | medium | 1 | 0 | azoxy compound | |
methylazoxymethanol | [no description available] | medium | 1 | 0 | azoxy compound | |
ephedrine, phenobarbital, theophylline drug combination | [no description available] | medium | 1 | 0 | | |
ceftobiprole | [no description available] | medium | 1 | 0 | cephalosporin; thiadiazoles | antimicrobial agent |
penicillanic acid | [no description available] | medium | 11 | 0 | penicillanic acids | |
theophylline | [no description available] | medium | 74 | 1 | dimethylxanthine | adenosine receptor antagonist; anti-asthmatic drug; anti-inflammatory agent; bronchodilator agent; drug metabolite; EC 3.1.4.* (phosphoric diester hydrolase) inhibitor; fungal metabolite; human blood serum metabolite; immunomodulator; muscle relaxant; vasodilator agent |
ephedrine | [no description available] | medium | 1 | 0 | phenethylamine alkaloid; phenylethanolamines | bacterial metabolite; environmental contaminant; nasal decongestant; plant metabolite; sympathomimetic agent; vasoconstrictor agent; xenobiotic |
tedizolid phosphate | [no description available] | medium | 1 | 0 | carbamate ester; organofluorine compound; oxazolidinone; phosphate monoester; pyridines; tetrazoles | antimicrobial agent; prodrug; protein synthesis inhibitor |
tozadenant | [no description available] | medium | 3 | 0 | benzothiazoles | |
aica ribonucleotide | [no description available] | medium | 3 | 0 | 1-(phosphoribosyl)imidazolecarboxamide; aminoimidazole | cardiovascular drug; Escherichia coli metabolite; human metabolite; mouse metabolite; plant metabolite; Saccharomyces cerevisiae metabolite |
polyethylene glycol 300 | [no description available] | medium | 1 | 0 | poly(ethylene glycol) | |
n-acetyl-4-benzoquinoneimine | [no description available] | medium | 1 | 0 | ketoimine; quinone imine | |
l-161982 | [no description available] | medium | 23 | 0 | biphenyls | |
n-(4-methoxybenzyl)-n'-(5-nitro-1,3-thiazol-2-yl)urea | [no description available] | medium | 2 | 0 | | |
aromasil | [no description available] | medium | 267 | 44 | 17-oxo steroid; 3-oxo-Delta(1),Delta(4)-steroid | antineoplastic agent; EC 1.14.14.14 (aromatase) inhibitor; environmental contaminant; xenobiotic |
raloxifene hydrochloride | [no description available] | medium | 21 | 1 | hydrochloride | bone density conservation agent; estrogen antagonist; estrogen receptor modulator |
anthracene | [no description available] | medium | 4 | 0 | acene; anthracenes; ortho-fused tricyclic hydrocarbon | |
alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc | [no description available] | medium | 1 | 0 | amino tetrasaccharide; glucosamine oligosaccharide | epitope |
lewis y antigen | [no description available] | medium | 1 | 0 | | |
plerixafor | [no description available] | medium | 8 | 1 | azacycloalkane; azamacrocycle; benzenes; crown amine; secondary amino compound; tertiary amino compound | anti-HIV agent; antineoplastic agent; C-X-C chemokine receptor type 4 antagonist; immunological adjuvant |
n-iodosuccinimide | [no description available] | medium | 2 | 0 | dicarboximide; pyrrolidinone | |
megestrol acetate | [no description available] | medium | 35 | 8 | 20-oxo steroid; 3-oxo-Delta(4) steroid; acetate ester; steroid ester | antineoplastic agent; appetite enhancer; contraceptive drug; progestin; synthetic oral contraceptive |
sumatriptan | [no description available] | medium | 94 | 14 | sulfonamide; tryptamines | serotonergic agonist; vasoconstrictor agent |
phenylephrine | [no description available] | medium | 30 | 6 | phenols; phenylethanolamines; secondary amino compound | alpha-adrenergic agonist; cardiotonic drug; mydriatic agent; nasal decongestant; protective agent; sympathomimetic agent; vasoconstrictor agent |
bisphenol a-glycidyl methacrylate | [no description available] | medium | 2 | 0 | diarylmethane | |
nobiletin | [no description available] | medium | 2 | 0 | methoxyflavone | antineoplastic agent; plant metabolite |
lopinavir | [no description available] | medium | 9 | 3 | amphetamines; dicarboxylic acid diamide | anticoronaviral agent; antiviral drug; HIV protease inhibitor |
emtricitabine, tenofovir disoproxil fumarate drug combination | [no description available] | medium | 2 | 2 | | |
benzyl bromide | [no description available] | medium | 1 | 0 | benzyl bromides | lachrymator |
sofosbuvir | [no description available] | medium | 3 | 0 | isopropyl ester; L-alanyl ester; nucleotide conjugate; organofluorine compound; phosphoramidate ester | antiviral drug; hepatitis C protease inhibitor; prodrug |
ledipasvir | [no description available] | medium | 2 | 0 | azaspiro compound; benzimidazole; bridged compound; carbamate ester; carboxamide; fluorenes; imidazoles; L-valine derivative; N-acylpyrrolidine; organofluorine compound | antiviral drug; hepatitis C protease inhibitor |
pyrazolone | [no description available] | medium | 2 | 0 | | |
lactic acid | [no description available] | medium | 22 | 0 | 2-hydroxy monocarboxylic acid | algal metabolite; Daphnia magna metabolite |
phenformin | [no description available] | medium | 1 | 0 | biguanides | antineoplastic agent; geroprotector; hypoglycemic agent |
amoxicillin | [no description available] | medium | 6 | 0 | penicillin allergen; penicillin | antibacterial drug |
opromazine | [no description available] | medium | 1 | 0 | phenothiazines | |
dapi | [no description available] | medium | 5 | 0 | indoles | fluorochrome |
bisphenol a | [no description available] | medium | 10 | 0 | bisphenol | endocrine disruptor; environmental contaminant; xenobiotic; xenoestrogen |
caffeic acid | [no description available] | medium | 5 | 0 | caffeic acid | geroprotector; mouse metabolite |
artepillin c | [no description available] | medium | 1 | 0 | | |
clothianidin | [no description available] | medium | 5 | 0 | 1,3-thiazoles; 2-nitroguanidine derivative; clothianidin; organochlorine compound | environmental contaminant; neonicotinoid insectide; nicotinic acetylcholine receptor agonist; xenobiotic |
mp470 | [no description available] | medium | 1 | 0 | N-arylpiperazine | |
1,2-bis(2-aminophenoxy)ethane n,n,n',n'-tetraacetic acid acetoxymethyl ester | [no description available] | medium | 2 | 0 | | |
egtazic acid | [no description available] | medium | 10 | 0 | diether; tertiary amino compound; tetracarboxylic acid | chelator |
tolvaptan | [no description available] | medium | 2 | 0 | benzazepine; benzenedicarboxamide | aquaretic; vasopressin receptor antagonist |
ingenol | [no description available] | medium | 1 | 0 | cyclic terpene ketone; tetracyclic diterpenoid | |
brassinolide | [no description available] | medium | 26 | 0 | 22-hydroxy steroid; 23-hydroxy steroid; 2alpha-hydroxy steroid; 3alpha-hydroxy steroid; brassinosteroid | plant growth stimulator; plant hormone |
ecdysterone | [no description available] | medium | 1 | 0 | 14alpha-hydroxy steroid; 20-hydroxy steroid; 22-hydroxy steroid; 25-hydroxy steroid; 2beta-hydroxy steroid; 3beta-sterol; ecdysteroid; phytoecdysteroid | animal metabolite; plant metabolite |
mk-3118 | [no description available] | medium | 2 | 0 | | |
2,2'-dipyridyl | [no description available] | medium | 8 | 0 | bipyridine | chelator; ferroptosis inhibitor |
sucrose | [no description available] | medium | 24 | 0 | glycosyl glycoside | algal metabolite; Escherichia coli metabolite; human metabolite; mouse metabolite; osmolyte; Saccharomyces cerevisiae metabolite; sweetening agent |
D-fructopyranose | [no description available] | medium | 21 | 1 | cyclic hemiketal; D-fructose; fructopyranose | sweetening agent |
pimavanserin | [no description available] | medium | 1 | 0 | aromatic ether; monofluorobenzenes; piperidines; tertiary amino compound; ureas | 5-hydroxytryptamine 2A receptor inverse agonist; antipsychotic agent; serotonergic antagonist |
sar 1118 | [no description available] | medium | 2 | 0 | 1-benzofurans; isoquinolines; L-phenylalanine derivative; N-acyl-L-alpha-amino acid; sulfone | anti-inflammatory drug; lymphocyte function-associated antigen-1 antagonist |
insulin degludec | [no description available] | medium | 2 | 1 | | |
h 89 | [no description available] | medium | 6 | 0 | N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide | |
sb 216763 | [no description available] | medium | 2 | 0 | indoles; maleimides | |
carbachol | [no description available] | medium | 11 | 0 | ammonium salt; carbamate ester | cardiotonic drug; miotic; muscarinic agonist; nicotinic acetylcholine receptor agonist; non-narcotic analgesic |
angiotensin ii | [no description available] | medium | 36 | 0 | amino acid zwitterion; angiotensin II | human metabolite |
testosterone undecanoate | [no description available] | medium | 3 | 1 | steroid ester | |
mirabegron | [no description available] | medium | 1 | 0 | 1,3-thiazoles; aromatic amide; ethanolamines; monocarboxylic acid amide | beta-adrenergic agonist |
rasagiline | [no description available] | medium | 1 | 1 | indanes; secondary amine; terminal acetylenic compound | EC 1.4.3.4 (monoamine oxidase) inhibitor; neuroprotective agent |
carboxyamido-triazole | [no description available] | medium | 91 | 15 | | |
ethionamide | [no description available] | medium | 2 | 0 | pyridines; thiocarboxamide | antilipemic drug; antitubercular agent; fatty acid synthesis inhibitor; leprostatic drug; prodrug |
metronidazole | [no description available] | medium | 18 | 0 | C-nitro compound; imidazoles; primary alcohol | antiamoebic agent; antibacterial drug; antimicrobial agent; antiparasitic agent; antitrichomonal drug; environmental contaminant; prodrug; radiosensitizing agent; xenobiotic |
cortisone | [no description available] | medium | 11 | 0 | 11-oxo steroid; 17alpha-hydroxy steroid; 20-oxo steroid; 21-hydroxy steroid; 3-oxo-Delta(4) steroid; C21-steroid; glucocorticoid; primary alpha-hydroxy ketone; tertiary alpha-hydroxy ketone | human metabolite; mouse metabolite |
1-anilino-8-naphthalenesulfonate | [no description available] | medium | 19 | 0 | aminonaphthalene; naphthalenesulfonic acid | fluorescent probe |
lhrh, ala(6)-gly(10)-ethylamide- | [no description available] | medium | 3 | 0 | | |
fingolimod hydrochloride | [no description available] | medium | 2 | 0 | hydrochloride | immunosuppressive agent; prodrug; sphingosine-1-phosphate receptor agonist |
sildenafil citrate | [no description available] | medium | 7 | 0 | citrate salt | EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor; vasodilator agent |
5-methylcytosine | [no description available] | medium | 2 | 0 | methylcytosine; pyrimidines | human metabolite |
decanoic acid | [no description available] | medium | 2 | 0 | medium-chain fatty acid; straight-chain saturated fatty acid | algal metabolite; anti-inflammatory agent; antibacterial agent; human metabolite; plant metabolite; volatile oil component |
guanine | [no description available] | medium | 13 | 0 | 2-aminopurines; oxopurine; purine nucleobase | algal metabolite; Escherichia coli metabolite; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite |
gs-5816 | [no description available] | medium | 1 | 0 | carbamate ester; ether; imidazoles; L-valine derivative; N-acylpyrrolidine; organic heteropentacyclic compound; ring assembly | antiviral drug; hepatitis C virus nonstructural protein 5A inhibitor |
mk-8742 | [no description available] | medium | 2 | 0 | carbamate ester; imidazoles; L-valine derivative; N-acylpyrrolidine; organic heterotetracyclic compound; ring assembly | antiviral drug; hepatitis C virus nonstructural protein 5A inhibitor; hepatoprotective agent |
pf-4989216 | [no description available] | medium | 2 | 0 | | |
menotropins | [no description available] | medium | 13 | 8 | | |
2,3,4,6-tetrachlorophenol | [no description available] | medium | 14 | 0 | tetrachlorophenol | xenobiotic metabolite |
2-chlorophenol | [no description available] | medium | 1 | 0 | 2-halophenol; monochlorophenol | |
enilconazole | [no description available] | medium | 9 | 0 | dichlorobenzene; ether; imidazoles | |
indole-3-carbinol | [no description available] | medium | 1 | 0 | indolyl alcohol | antineoplastic agent; plant metabolite |
linagliptin | [no description available] | medium | 20 | 0 | aminopiperidine; quinazolines | EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor; hypoglycemic agent |
tetrabutyltin | [no description available] | medium | 1 | 0 | | |
vinclozolin | [no description available] | medium | 11 | 0 | dicarboximide; dichlorobenzene; olefinic compound; oxazolidinone | |
serine | [no description available] | medium | 25 | 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 |
threonine | [no description available] | medium | 7 | 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 |
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-hexyl-1h-1,2,4-triazole | [no description available] | medium | 7 | 0 | | |
transferrin | [no description available] | medium | 14 | 3 | | |
captan | [no description available] | medium | 5 | 0 | isoindoles; organochlorine compound; organosulfur compound; phthalimide fungicide | antifungal agrochemical |
tetrahydrophthalimide | [no description available] | medium | 1 | 0 | | |
biphenyl-indanone a | [no description available] | medium | 1 | 0 | biphenyls | |
vt-1161 | [no description available] | medium | 3 | 0 | organic molecular entity | |
abemaciclib | [no description available] | medium | 4 | 1 | | |
ribociclib | [no description available] | medium | 7 | 3 | | |
colforsin | [no description available] | medium | 18 | 0 | acetate ester; cyclic ketone; labdane diterpenoid; organic heterotricyclic compound; tertiary alpha-hydroxy ketone; triol | adenylate cyclase agonist; anti-HIV agent; antihypertensive agent; plant metabolite; platelet aggregation inhibitor; protein kinase A agonist |
montanine | [no description available] | medium | 1 | 0 | | |
nvp-bsk805 | [no description available] | medium | 1 | 0 | | |
minocycline | [no description available] | medium | 3 | 0 | | |
omega-n-methylarginine | [no description available] | medium | 8 | 0 | amino acid zwitterion; arginine derivative; guanidines; L-arginine derivative; non-proteinogenic L-alpha-amino acid | |
calcimycin | [no description available] | medium | 18 | 0 | benzoxazole | |
n-formylmethionine leucyl-phenylalanine | [no description available] | medium | 39 | 0 | tripeptide | |
paraquat | [no description available] | medium | 5 | 0 | organic cation | geroprotector; herbicide |
albuterol | [no description available] | medium | 15 | 1 | phenols; phenylethanolamines; secondary amino compound | beta-adrenergic agonist; bronchodilator agent; environmental contaminant; xenobiotic |
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 |
bisoprolol | [no description available] | medium | 1 | 0 | secondary alcohol; secondary amine | anti-arrhythmia drug; antihypertensive agent; beta-adrenergic antagonist; sympatholytic agent |
sb 334867-a | [no description available] | medium | 2 | 0 | naphthyridine derivative | |
1,4,7-triazacyclononane | [no description available] | medium | 1 | 0 | azacycloalkane; crown amine; saturated organic heteromonocyclic parent | |
captax | [no description available] | medium | 2 | 0 | aryl thiol; benzothiazoles | carcinogenic agent; metabolite |
bupivacaine | [no description available] | medium | 2 | 0 | aromatic amide; piperidinecarboxamide; tertiary amino compound | |
diphenylamine | [no description available] | medium | 8 | 0 | aromatic amine; bridged diphenyl fungicide; secondary amino compound | antifungal agrochemical; antioxidant; carotogenesis inhibitor; EC 1.3.99.29 [phytoene desaturase (zeta-carotene-forming)] inhibitor; ferroptosis inhibitor; radical scavenger |
carbazole | [no description available] | medium | 2 | 0 | carbazole | |
phthalic acid | [no description available] | medium | 2 | 0 | benzenedicarboxylic acid | human xenobiotic metabolite |
cholecalciferol | [no description available] | medium | 11 | 4 | D3 vitamins; hydroxy seco-steroid; seco-cholestane; secondary alcohol; steroid hormone | geroprotector; human metabolite |
n-desmethylclobazam | [no description available] | medium | 1 | 0 | benzodiazepine | |
nonoxynol | [no description available] | medium | 1 | 1 | | |
aripiprazole | [no description available] | medium | 7 | 0 | aromatic ether; delta-lactam; dichlorobenzene; N-alkylpiperazine; N-arylpiperazine; quinolone | drug metabolite; H1-receptor antagonist; second generation antipsychotic; serotonergic agonist |
gsk2586184 | [no description available] | medium | 4 | 3 | | |
propiolic acid | [no description available] | medium | 4 | 0 | acetylenic fatty acid; alpha,beta-unsaturated monocarboxylic acid; monounsaturated fatty acid; short-chain fatty acid; terminal acetylenic compound | xenobiotic metabolite |
er-086526 | [no description available] | medium | 1 | 0 | cyclic ketal; cyclic ketone; macrocycle; polycyclic ether; polyether; primary amino compound | antineoplastic agent; microtubule-destabilising agent |
diquat | [no description available] | medium | 4 | 0 | organic cation | defoliant; herbicide |
ursodeoxycholic acid | [no description available] | medium | 1 | 1 | bile acid; C24-steroid; dihydroxy-5beta-cholanic acid | human metabolite; mouse metabolite |
brefeldin a | [no description available] | medium | 5 | 0 | macrolide antibiotic | Penicillium metabolite |
guanosine 5'-o-(3-thiotriphosphate) | [no description available] | medium | 14 | 0 | nucleoside triphosphate analogue | |
15-hydroxy-11 alpha,9 alpha-(epoxymethano)prosta-5,13-dienoic acid | [no description available] | medium | 9 | 0 | | |
sq 29548 | [no description available] | medium | 4 | 0 | | |
perimidine | [no description available] | medium | 1 | 0 | perimidine | |
bms 806 | [no description available] | medium | 3 | 0 | | |
cefuroxime | [no description available] | medium | 2 | 0 | carbamate ester; cephalosporin | |
methylene blue | [no description available] | medium | 11 | 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 |
ged0301 | [no description available] | medium | 1 | 0 | | |
pyrogallol | [no description available] | medium | 2 | 0 | benzenetriol; phenolic donor | plant metabolite |
diphenyleneiodonium | [no description available] | medium | 3 | 0 | organic cation | |
pyrogallol sulfonphthalein | [no description available] | medium | 1 | 0 | | |
pep005 | [no description available] | medium | 2 | 0 | | |
ku 55933 | [no description available] | medium | 1 | 0 | | |
triflumuron | [no description available] | medium | 1 | 0 | aromatic ether; benzoylurea insecticide; monochlorobenzenes; organofluorine compound | |
2-naphthol | [no description available] | medium | 6 | 0 | naphthol | antinematodal drug; genotoxin; human urinary metabolite; human xenobiotic metabolite; mouse metabolite; radical scavenger |
1,3,7,9-tetramethyluric acid | [no description available] | medium | 1 | 0 | oxopurine; purine alkaloid | analgesic; anti-inflammatory agent; human xenobiotic metabolite; plant metabolite |
pentobarbital | [no description available] | medium | 25 | 0 | barbiturates | GABAA receptor agonist |
xav939 | [no description available] | medium | 4 | 0 | (trifluoromethyl)benzenes; thiopyranopyrimidine | tankyrase inhibitor |
abacavir | [no description available] | medium | 5 | 0 | 2,6-diaminopurines | antiviral drug; drug allergen; HIV-1 reverse transcriptase inhibitor |
desloratadine | [no description available] | medium | 2 | 0 | benzocycloheptapyridine | anti-allergic agent; cholinergic antagonist; drug metabolite; H1-receptor antagonist |
loratadine | [no description available] | medium | 6 | 1 | benzocycloheptapyridine; ethyl ester; N-acylpiperidine; organochlorine compound; tertiary carboxamide | anti-allergic agent; cholinergic antagonist; geroprotector; H1-receptor antagonist |
amitriptyline | [no description available] | medium | 12 | 4 | carbotricyclic compound; tertiary amine | adrenergic uptake inhibitor; antidepressant; environmental contaminant; tropomyosin-related kinase B receptor agonist; xenobiotic |
imipramine | [no description available] | medium | 28 | 13 | dibenzoazepine | adrenergic uptake inhibitor; antidepressant; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor |
amikacin | [no description available] | medium | 3 | 0 | alpha-D-glucoside; amino cyclitol glycoside; aminoglycoside; carboxamide | antibacterial drug; antimicrobial agent; nephrotoxin |
pf 00868554 | [no description available] | medium | 16 | 3 | triazolopyrimidines | |
isoleucine | [no description available] | medium | 2 | 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 |
alamethicin | [no description available] | medium | 1 | 0 | | |
emerimicins | [no description available] | medium | 2 | 0 | | |
tartaric acid | [no description available] | medium | 2 | 0 | tartaric acid | Escherichia coli metabolite |
glucosamine | [no description available] | medium | 7 | 0 | D-glucosamine | Escherichia coli metabolite; geroprotector; mouse metabolite |
praziquantel | [no description available] | medium | 1 | 0 | isoquinolines | |
methoxsalen | [no description available] | medium | 3 | 0 | aromatic ether; psoralens | antineoplastic agent; cross-linking reagent; dermatologic drug; photosensitizing agent; plant metabolite |
piribedil | [no description available] | medium | 2 | 0 | N-arylpiperazine | |
imidazo(1,2-a)pyridine | [no description available] | medium | 2 | 0 | | |
lipid a | [no description available] | medium | 4 | 1 | dodecanoate ester; lipid A; tetradecanoate ester | Escherichia coli metabolite |
lactose | [no description available] | medium | 6 | 1 | lactose | |
jnj-7706621 | [no description available] | medium | 14 | 0 | sulfonamide | |
benzamil | [no description available] | medium | 1 | 0 | guanidines; pyrazines | |
amiloride | [no description available] | medium | 7 | 0 | aromatic amine; guanidines; organochlorine compound; pyrazines | diuretic; sodium channel blocker |
mepyramine maleate | [no description available] | medium | 1 | 0 | | |
hederagenin | [no description available] | medium | 2 | 0 | dihydroxy monocarboxylic acid; pentacyclic triterpenoid; sapogenin | plant metabolite |
hexarelin | [no description available] | medium | 3 | 0 | | |
kaurenoic acid | [no description available] | medium | 3 | 0 | | |
metaperiodate | [no description available] | medium | 3 | 0 | iodine oxoacid | |
metaperiodate | [no description available] | medium | 1 | 0 | iodine oxoanion; monovalent inorganic anion | |
cpi203 | [no description available] | medium | 1 | 0 | | |
epirubicin | [no description available] | medium | 13 | 1 | aminoglycoside; anthracycline antibiotic; anthracycline; deoxy hexoside; monosaccharide derivative; p-quinones; primary alpha-hydroxy ketone; tertiary alpha-hydroxy ketone | antimicrobial agent; antineoplastic agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor |
metformin | [no description available] | medium | 210 | 90 | guanidines | environmental contaminant; geroprotector; hypoglycemic agent; xenobiotic |
fluridone | [no description available] | medium | 5 | 0 | phenylpyridine | carotenoid biosynthesis inhibitor |
betulin | [no description available] | medium | 5 | 0 | diol; pentacyclic triterpenoid | analgesic; anti-inflammatory agent; antineoplastic agent; antiviral agent; metabolite |
glyoxal | [no description available] | medium | 2 | 0 | dialdehyde | agrochemical; allergen; pesticide; plant growth regulator |
beta-naphthoflavone | [no description available] | medium | 15 | 0 | extended flavonoid; naphtho-gamma-pyrone; organic heterotricyclic compound | aryl hydrocarbon receptor agonist |
sphingosine kinase | [no description available] | medium | 4 | 0 | | |
dimethylformamide | [no description available] | medium | 13 | 0 | formamides; volatile organic compound | geroprotector; hepatotoxic agent; polar aprotic solvent |
chlorantranilipole | [no description available] | medium | 3 | 0 | monochlorobenzenes; organobromine compound; pyrazole insecticide; pyrazoles; pyridines; secondary carboxamide | ryanodine receptor agonist |
misoprostol | [no description available] | medium | 10 | 7 | | |
caprolactone | [no description available] | medium | 2 | 0 | epsilon-lactone | |
bis(p-chlorophenyl)acetic acid | [no description available] | medium | 1 | 0 | monocarboxylic acid; monochlorobenzenes | |
ddt | [no description available] | medium | 4 | 0 | benzenoid aromatic compound; chlorophenylethane; monochlorobenzenes; organochlorine insecticide | bridged diphenyl acaricide; carcinogenic agent; endocrine disruptor; persistent organic pollutant |
spermidine | [no description available] | medium | 3 | 0 | polyazaalkane; triamine | autophagy inducer; fundamental metabolite; geroprotector |
famoxadone | [no description available] | medium | 1 | 0 | aromatic ether; carbohydrazide; oxazolidinone | |
trelstar | [no description available] | medium | 12 | 6 | | |
testolactone | [no description available] | medium | 2 | 1 | 3-oxo-Delta(1),Delta(4)-steroid; seco-androstane | |
leuprolide | [no description available] | medium | 20 | 8 | oligopeptide | anti-estrogen; antineoplastic agent; gonadotropin releasing hormone agonist |
spironolactone | [no description available] | medium | 2 | 1 | 3-oxo-Delta(4) steroid; oxaspiro compound; steroid lactone; thioester | aldosterone antagonist; antihypertensive agent; diuretic; environmental contaminant; xenobiotic |
deslorelin | [no description available] | medium | 1 | 1 | oligopeptide | |
copper sulfate | [no description available] | medium | 5 | 0 | metal sulfate | emetic; fertilizer; sensitiser |
tantalum | [no description available] | medium | 1 | 0 | vanadium group element atom | |
niobium | [no description available] | medium | 2 | 0 | vanadium group element atom | |
glycidol | [no description available] | medium | 2 | 0 | epoxide; primary alcohol | |
meglumine | [no description available] | medium | 3 | 0 | hexosamine; secondary amino compound | |
tiotropium bromide | [no description available] | medium | 2 | 0 | | |
aniline | [no description available] | medium | 19 | 0 | anilines; primary arylamine | |
7-methylguanosine-5'-monophosphate | [no description available] | medium | 1 | 0 | organophosphate oxoanion | |
galloflavin | [no description available] | medium | 1 | 0 | | |
4-(3-3,4-p-menthadien-(1,8)-yl)olivetol | [no description available] | medium | 1 | 0 | | |
phytic acid | [no description available] | medium | 1 | 0 | inositol phosphate | |
leupeptins | [no description available] | medium | 3 | 0 | | |
benzyloxycarbonylleucyl-leucyl-leucine aldehyde | [no description available] | medium | 3 | 0 | amino aldehyde; carbamate ester; tripeptide | proteasome inhibitor |
fenitrothion | [no description available] | medium | 4 | 0 | C-nitro compound; organic thiophosphate | acaricide; agrochemical; EC 3.1.1.7 (acetylcholinesterase) inhibitor; EC 3.1.1.8 (cholinesterase) inhibitor; insecticide |
4-aminopyridine | [no description available] | medium | 7 | 0 | aminopyridine; aromatic amine | avicide; orphan drug; potassium channel blocker |
ethylene | [no description available] | medium | 15 | 0 | alkene; gas molecular entity | plant hormone; refrigerant |
octocrylene | [no description available] | medium | 2 | 0 | diarylmethane | |
formaldehyde | [no description available] | medium | 20 | 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 |
7-hydroxycoumarin | [no description available] | medium | 3 | 0 | hydroxycoumarin | fluorescent probe; food component; plant metabolite |
hydantoins | [no description available] | medium | 13 | 0 | imidazolidine-2,4-dione | |
zoledronic acid | [no description available] | medium | 51 | 25 | 1,1-bis(phosphonic acid); imidazoles | bone density conservation agent |
siponimod | [no description available] | medium | 1 | 0 | | |
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 |
dihydropyridines | [no description available] | medium | 30 | 0 | | |
artenimol | [no description available] | medium | 2 | 0 | | |
atovaquone | [no description available] | medium | 1 | 0 | hydroxy-1,2-naphthoquinone | |
proguanil | [no description available] | medium | 1 | 0 | biguanides; monochlorobenzenes | antimalarial; antiprotozoal drug; EC 1.5.1.3 (dihydrofolate reductase) inhibitor |
methyl carbamate | [no description available] | medium | 1 | 0 | carbamate ester | |
hydroxyproline | [no description available] | medium | 5 | 0 | 4-hydroxyproline; L-alpha-amino acid zwitterion | human metabolite; mouse metabolite; plant metabolite |
adrenomedullin | [no description available] | medium | 2 | 0 | | |
3-(5'-hydroxymethyl-2'-furyl)-1-benzylindazole | [no description available] | medium | 3 | 0 | aromatic primary alcohol; furans; indazoles | antineoplastic agent; apoptosis inducer; platelet aggregation inhibitor; soluble guanylate cyclase activator; vasodilator agent |
rg7388 | [no description available] | medium | 2 | 0 | | |
tert-butyl beta-carboline-3-carboxylate | [no description available] | medium | 2 | 0 | | |
cl 218872 | [no description available] | medium | 3 | 0 | pyridazines; ring assembly | |
e 5842 | [no description available] | medium | 15 | 0 | | |
neostigmine | [no description available] | medium | 2 | 0 | quaternary ammonium ion | antidote to curare poisoning; EC 3.1.1.7 (acetylcholinesterase) inhibitor |
nicardipine | [no description available] | medium | 2 | 0 | benzenes; C-nitro compound; diester; dihydropyridine; methyl ester; tertiary amino compound | |
tolonium chloride | [no description available] | medium | 1 | 0 | | |
tegafur | [no description available] | medium | 7 | 1 | organohalogen compound; pyrimidines | |
s 1 (combination) | [no description available] | medium | 4 | 0 | | |
cremophor el | [no description available] | medium | 1 | 0 | | |
ethyl levulinate | [no description available] | medium | 1 | 0 | oxo carboxylic acid | |
tanshinone | [no description available] | medium | 1 | 0 | abietane diterpenoid | anticoronaviral agent |
dehydroacetic acid | [no description available] | medium | 1 | 0 | ketone; pyran-2,4-dione | antibacterial agent; fungicide; plasticiser |
metsulfuron methyl | [no description available] | medium | 2 | 0 | 1,3,5-triazines; benzoate ester; N-sulfonylurea | environmental contaminant; herbicide; xenobiotic |
isophthalate | [no description available] | medium | 4 | 0 | dicarboxylic acid dianion | |
oxytetracycline, anhydrous | [no description available] | medium | 1 | 0 | | |
ceritinib | [no description available] | medium | 2 | 0 | aminopyrimidine; aromatic ether; organochlorine compound; piperidines; secondary amino compound; sulfone | antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor |
flutamide | [no description available] | medium | 15 | 0 | (trifluoromethyl)benzenes; monocarboxylic acid amide | androgen antagonist; antineoplastic agent |
iduronate | [no description available] | medium | 1 | 0 | idopyranuronic acid; L-iduronic acid | |
methacrylic acid | [no description available] | medium | 1 | 0 | alpha,beta-unsaturated monocarboxylic acid | |
abiraterone | [no description available] | medium | 4 | 1 | 3beta-hydroxy-Delta(5)-steroid; 3beta-sterol; pyridines | antineoplastic agent; EC 1.14.99.9 (steroid 17alpha-monooxygenase) inhibitor |
pha 848125 | [no description available] | medium | 1 | 0 | | |
pentamidine | [no description available] | medium | 7 | 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 |
s-allylmercaptocysteine | [no description available] | medium | 1 | 0 | | |
orcinol | [no description available] | medium | 1 | 0 | 5-alkylresorcinol; dihydroxytoluene | Aspergillus metabolite |
bromopyruvate | [no description available] | medium | 1 | 0 | 2-oxo monocarboxylic acid anion | |
gefitinib | [no description available] | medium | 20 | 7 | aromatic ether; monochlorobenzenes; monofluorobenzenes; morpholines; quinazolines; secondary amino compound; tertiary amino compound | antineoplastic agent; epidermal growth factor receptor antagonist |
mk 2206 | [no description available] | medium | 3 | 1 | organic heterotricyclic compound | EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor |
genistein | [no description available] | medium | 9 | 0 | 7-hydroxyisoflavones | antineoplastic agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; geroprotector; human urinary metabolite; phytoestrogen; plant metabolite; tyrosine kinase inhibitor |
biochanin a | [no description available] | medium | 1 | 0 | 4'-methoxyisoflavones; 7-hydroxyisoflavones | antineoplastic agent; EC 3.5.1.99 (fatty acid amide hydrolase) inhibitor; phytoestrogen; plant metabolite; tyrosine kinase inhibitor |
pyrazolopyridine | [no description available] | medium | 1 | 0 | | |
androst-5-en-3-ol | [no description available] | medium | 1 | 0 | | |
letermovir | [no description available] | medium | 1 | 1 | | |
isoprene | [no description available] | medium | 6 | 0 | alkadiene; hemiterpene; volatile organic compound | plant metabolite |
1-hydroxy-7-azabenzotriazole | [no description available] | medium | 14 | 0 | | |
uk 68798 | [no description available] | medium | 2 | 0 | aromatic ether; sulfonamide; tertiary amino compound | anti-arrhythmia drug; potassium channel blocker |
endothelin-1 | [no description available] | medium | 13 | 0 | | |
monocrotaline | [no description available] | medium | 5 | 0 | pyrrolizidine alkaloid | |
glycidyl nitrate | [no description available] | medium | 2 | 0 | | |
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 |
mobic | [no description available] | medium | 4 | 1 | 1,3-thiazoles; benzothiazine; monocarboxylic acid amide | analgesic; antirheumatic drug; cyclooxygenase 2 inhibitor; non-steroidal anti-inflammatory drug |
sb 203580 | [no description available] | medium | 2 | 0 | imidazoles; monofluorobenzenes; pyridines; sulfoxide | EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor; geroprotector; Hsp90 inhibitor; neuroprotective agent |
pipemidic acid | [no description available] | medium | 1 | 0 | amino acid; monocarboxylic acid; N-arylpiperazine; pyridopyrimidine; quinolone antibiotic | antibacterial drug; DNA synthesis inhibitor |
zn(ii)-phthalocyanine | [no description available] | medium | 1 | 0 | metallophthalocyanine; zinc tetrapyrrole | fluorochrome |
cyclic adp-ribose | [no description available] | medium | 2 | 0 | cyclic purine nucleotide; nucleotide-sugar | metabolite; ryanodine receptor agonist |
adenosine-5'-(n-ethylcarboxamide) | [no description available] | medium | 67 | 1 | adenosines; monocarboxylic acid amide | adenosine A1 receptor agonist; adenosine A2A receptor agonist; antineoplastic agent; EC 3.1.4.* (phosphoric diester hydrolase) inhibitor; vasodilator agent |
4-hydroxyquinazoline | [no description available] | medium | 1 | 0 | quinazolines | |
fenvalerate | [no description available] | medium | 2 | 0 | aromatic ether; carboxylic ester; monochlorobenzenes | pyrethroid ester acaricide; pyrethroid ester insecticide |
potassium chloride | [no description available] | medium | 7 | 0 | inorganic chloride; inorganic potassium salt; potassium salt | fertilizer |
ferrihydrite | [no description available] | medium | 2 | 0 | | |
acy-1215 | [no description available] | medium | 1 | 0 | pyrimidinecarboxylic acid | |
daptomycin | [no description available] | medium | 1 | 0 | | |
iohexol | [no description available] | medium | 2 | 0 | benzenedicarboxamide; organoiodine compound | environmental contaminant; radioopaque medium; xenobiotic |
harmine | [no description available] | medium | 2 | 0 | harmala alkaloid | anti-HIV agent; EC 1.4.3.4 (monoamine oxidase) inhibitor; metabolite |
piperonyl butoxide | [no description available] | medium | 6 | 0 | benzodioxoles | pesticide synergist |
acetylacetone | [no description available] | medium | 2 | 0 | beta-diketone | |
diuron | [no description available] | medium | 7 | 0 | 3-(3,4-substituted-phenyl)-1,1-dimethylurea; dichlorobenzene | environmental contaminant; mitochondrial respiratory-chain inhibitor; photosystem-II inhibitor; urea herbicide; xenobiotic |
t-2307 | [no description available] | medium | 1 | 0 | | |
albaconazole | [no description available] | medium | 26 | 1 | | |
lurasidone hydrochloride | [no description available] | medium | 2 | 1 | hydrochloride | adrenergic antagonist; dopaminergic antagonist; second generation antipsychotic; serotonergic antagonist |
1,3-propane sultone | [no description available] | medium | 1 | 0 | sultone | |
decamethrin | [no description available] | medium | 12 | 0 | aromatic ether; cyclopropanecarboxylate ester; nitrile; organobromine compound | agrochemical; antifeedant; calcium channel agonist; EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor; pyrethroid ester insecticide |
2,2'-azino-di-(3-ethylbenzothiazoline)-6-sulfonic acid | [no description available] | medium | 8 | 0 | | |
phenoxy radical | [no description available] | medium | 2 | 0 | organic radical | |
tempo | [no description available] | medium | 4 | 0 | aminoxyls; piperidines | catalyst; ferroptosis inhibitor; radical scavenger |
n-hydroxyphthalimide | [no description available] | medium | 1 | 0 | | |
acetylgalactosamine | [no description available] | medium | 1 | 0 | N-acetyl-D-hexosamine; N-acetylgalactosamine | Escherichia coli metabolite; human metabolite; mouse metabolite |
fomesafen | [no description available] | medium | 20 | 0 | aromatic ether; C-nitro compound; monochlorobenzenes; N-sulfonylcarboxamide; organofluorine compound; phenols | agrochemical; EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor; herbicide |
triazolam | [no description available] | medium | 13 | 3 | triazolobenzodiazepine | sedative |
2,4-dinitroaniline | [no description available] | medium | 1 | 0 | nitroaniline | |
cafenstrole | [no description available] | medium | 6 | 0 | benzenes; sulfone; triazoles | agrochemical; antimitotic; herbicide |
sanguinarine | [no description available] | medium | 1 | 0 | alkaloid antibiotic; benzophenanthridine alkaloid; botanical anti-fungal agent | |
kainic acid | [no description available] | medium | 12 | 0 | dicarboxylic acid; L-proline derivative; non-proteinogenic L-alpha-amino acid; pyrrolidinecarboxylic acid | antinematodal drug; excitatory amino acid agonist |
beta-escin | [no description available] | medium | 3 | 0 | | |
acetaldehyde | [no description available] | medium | 9 | 0 | aldehyde | carcinogenic agent; EC 3.5.1.4 (amidase) inhibitor; electron acceptor; Escherichia coli metabolite; human metabolite; mouse metabolite; mutagen; oxidising agent; Saccharomyces cerevisiae metabolite; teratogenic agent |
thiram | [no description available] | medium | 3 | 0 | organic disulfide | antibacterial drug; antifungal agrochemical; antiseptic drug |
isoproturon | [no description available] | medium | 5 | 0 | 3-(3,4-substituted-phenyl)-1,1-dimethylurea | agrochemical; environmental contaminant; herbicide; xenobiotic |
metaldehyde | [no description available] | medium | 1 | 0 | tetroxocane | fuel; molluscicide |
plx 4720 | [no description available] | medium | 2 | 0 | aromatic ketone; difluorobenzene; organochlorine compound; pyrrolopyridine; sulfonamide | antineoplastic agent; B-Raf inhibitor |
diethyl aminoethyl hexanoate | [no description available] | medium | 1 | 0 | | |
2-norbornene | [no description available] | medium | 1 | 0 | | |
maslinic acid | [no description available] | medium | 2 | 0 | dihydroxy monocarboxylic acid; pentacyclic triterpenoid | anti-inflammatory agent; antineoplastic agent; antioxidant; plant metabolite |
trifluoroethanol | [no description available] | medium | 1 | 0 | fluoroalcohol | |
nutlin-3a | [no description available] | medium | 2 | 0 | stilbenoid | |
singlet oxygen | [no description available] | medium | 4 | 0 | chalcogen; monoatomic oxygen; nonmetal atom | macronutrient |
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-(4-(4-ethylpiperazin-1-yl)-phenylamino)pyrimidin-4-yl)-1-methylurea | [no description available] | medium | 2 | 0 | aminopyrimidine; dichlorobenzene; N-alkylpiperazine; N-arylpiperazine; phenylureas | antineoplastic agent; fibroblast growth factor receptor antagonist |
3-methylpyrazole | [no description available] | medium | 2 | 0 | | |
dicyandiamido | [no description available] | medium | 4 | 0 | guanidines; nitrile | curing agent; explosive; fertilizer; flame retardant; nitrification inhibitor |
nitrous oxide | [no description available] | medium | 4 | 0 | gas molecular entity; nitrogen oxide | analgesic; bacterial metabolite; food packaging gas; food propellant; general anaesthetic; greenhouse gas; inhalation anaesthetic; NMDA receptor antagonist; raising agent; refrigerant; vasodilator agent |
3,4-dimethylpyrazole phosphate | [no description available] | medium | 1 | 0 | phosphate salt | nitrification inhibitor |
1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine | [no description available] | medium | 6 | 0 | methylpyridines; phenylpyridine; tetrahydropyridine | neurotoxin |
rosiglitazone | [no description available] | medium | 15 | 4 | aminopyridine; thiazolidinediones | EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor; ferroptosis inhibitor; insulin-sensitizing drug |
gw9662 | [no description available] | medium | 2 | 0 | benzamides | |
thiabendazole | [no description available] | medium | 6 | 0 | 1,3-thiazoles; benzimidazole fungicide; benzimidazoles | antifungal agrochemical; antinematodal drug |
1,2,3,4,5,6,7,8-octahydroacridine | [no description available] | medium | 1 | 0 | | |
triethylamine | [no description available] | medium | 7 | 0 | tertiary amine | |
thymine | [no description available] | medium | 7 | 0 | pyrimidine nucleobase; pyrimidone | Escherichia coli metabolite; human metabolite; mouse metabolite |
aminoethoxyvinylglycine | [no description available] | medium | 2 | 0 | | |
2-amino-4-methoxy-3-butenoic acid | [no description available] | medium | 1 | 0 | | |
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 |
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 |
rifamycins | [no description available] | medium | 1 | 0 | | |
2-methyltetrahydrofuran | [no description available] | medium | 1 | 0 | | |
neodymium | [no description available] | medium | 3 | 0 | f-block element atom; lanthanoid atom | |
milrinone | [no description available] | medium | 5 | 0 | bipyridines; nitrile; pyridone | cardiotonic drug; EC 3.1.4.17 (3',5'-cyclic-nucleotide phosphodiesterase) inhibitor; platelet aggregation inhibitor; vasodilator agent |
tobramycin | [no description available] | medium | 6 | 0 | amino cyclitol glycoside | antibacterial agent; antimicrobial agent; toxin |
oridonin | [no description available] | medium | 2 | 0 | | |
3-iodo-2-propynylbutylcarbamate | [no description available] | medium | 4 | 0 | acetylenic compound; carbamate ester; carbamate fungicide; organoiodine compound | antifungal agrochemical; environmental contaminant; xenobiotic |
oxazolone | [no description available] | medium | 2 | 0 | | |
pilocarpine | [no description available] | medium | 13 | 1 | pilocarpine | antiglaucoma drug |
streptomycin | [no description available] | medium | 6 | 0 | antibiotic antifungal drug; antibiotic fungicide; streptomycins | antibacterial drug; antifungal agrochemical; antimicrobial agent; antimicrobial drug; bacterial metabolite; protein synthesis inhibitor |
mk-6096 | [no description available] | medium | 4 | 0 | | |
isoprothiolane | [no description available] | medium | 1 | 0 | dithiolanes; isopropyl ester; malonate ester | antifungal agrochemical; environmental contaminant; insecticide; phospholipid biosynthesis inhibitor |
phenylpropiolic acid | [no description available] | medium | 2 | 0 | acetylenic compound; alpha,beta-unsaturated monocarboxylic acid; benzenes | |
istradefylline | [no description available] | medium | 22 | 1 | oxopurine | |
sphingosine | [no description available] | medium | 10 | 0 | sphing-4-enine | human metabolite; mouse metabolite |
bezafibrate | [no description available] | medium | 3 | 0 | aromatic ether; monocarboxylic acid amide; monocarboxylic acid; monochlorobenzenes | antilipemic drug; environmental contaminant; geroprotector; xenobiotic |
fenofibrate | [no description available] | medium | 6 | 1 | aromatic ether; chlorobenzophenone; isopropyl ester; monochlorobenzenes | antilipemic drug; environmental contaminant; geroprotector; xenobiotic |
int-777 | [no description available] | medium | 1 | 0 | | |
methamphetamine | [no description available] | medium | 3 | 0 | amphetamines; secondary amine | central nervous system stimulant; environmental contaminant; neurotoxin; psychotropic drug; xenobiotic |
jtk-303 | [no description available] | medium | 10 | 2 | aromatic ether; monochlorobenzenes; organofluorine compound; quinolinemonocarboxylic acid; quinolone | HIV-1 integrase inhibitor |
buparlisib | [no description available] | medium | 3 | 1 | aminopyridine; aminopyrimidine; morpholines; organofluorine compound | antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor |
cyprodinil | [no description available] | medium | 10 | 0 | aminopyrimidine; anilinopyrimidine fungicide; cyclopropanes; secondary amino compound | antifungal agrochemical; aryl hydrocarbon receptor agonist; environmental contaminant; xenobiotic |
fluazinam | [no description available] | medium | 3 | 0 | (trifluoromethyl)benzenes; aminopyridine; C-nitro compound; chloropyridine; monochlorobenzenes; secondary amino compound | allergen; antifungal agrochemical; apoptosis inducer; environmental contaminant; xenobiotic |
benzo(b)fluoranthene | [no description available] | medium | 1 | 0 | ortho- and peri-fused polycyclic arene | mutagen |
lorcaserin | [no description available] | medium | 2 | 0 | benzazepine; organochlorine compound | anti-obesity agent; appetite depressant |
4-tert-butylbenzoic acid | [no description available] | medium | 1 | 0 | alkylbenzene | |
flurbiprofen | [no description available] | medium | 6 | 0 | fluorobiphenyl; monocarboxylic acid | antipyretic; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug |
urushiol | [no description available] | medium | 1 | 0 | | |
naphthalene | [no description available] | medium | 4 | 0 | naphthalenes; ortho-fused bicyclic arene | apoptosis inhibitor; carcinogenic agent; environmental contaminant; mouse metabolite; plant metabolite; volatile oil component |
salophen | [no description available] | medium | 1 | 0 | carbonyl compound | |
pci 34051 | [no description available] | medium | 1 | 0 | indolecarboxamide | |
osmium | [no description available] | medium | 7 | 0 | iron group element atom; platinum group metal atom | |
azd0914 | [no description available] | medium | 3 | 1 | | |
flavin-adenine dinucleotide | [no description available] | medium | 2 | 0 | flavin adenine dinucleotide; vitamin B2 | cofactor; Escherichia coli metabolite; human metabolite; mouse metabolite; prosthetic group |
3-methylxanthine | [no description available] | medium | 1 | 0 | 3-methylxanthine | metabolite |
methadone | [no description available] | medium | 9 | 4 | benzenes; diarylmethane; ketone; tertiary amino compound | |
pantothenic acid | [no description available] | medium | 2 | 0 | pantothenic acid; vitamin B5 | antidote to curare poisoning; geroprotector; human blood serum metabolite |
3-fluoro-2-(4-((2-nitro-1h-imidazol-1-yl)methyl)-1h-1,2,3-triazol-1-yl)propan-1-ol | [no description available] | medium | 8 | 4 | | |
propoxycarbazone | [no description available] | medium | 7 | 0 | | |
pd 161570 | [no description available] | medium | 1 | 0 | | |
saracatinib | [no description available] | medium | 2 | 0 | aromatic ether; benzodioxoles; diether; N-methylpiperazine; organochlorine compound; oxanes; quinazolines; secondary amino compound | anticoronaviral agent; antineoplastic agent; apoptosis inducer; autophagy inducer; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor; radiosensitizing agent |
linuron | [no description available] | medium | 2 | 0 | dichlorobenzene; phenylureas | agrochemical; environmental contaminant; herbicide; xenobiotic |
cgp 57380 | [no description available] | medium | 1 | 0 | pyrazolopyrimidine | |
glipizide | [no description available] | medium | 12 | 5 | aromatic amide; monocarboxylic acid amide; N-sulfonylurea; pyrazines | EC 2.7.1.33 (pantothenate kinase) inhibitor; hypoglycemic agent; insulin secretagogue |
deoxyuridine | [no description available] | medium | 12 | 0 | pyrimidine 2'-deoxyribonucleoside | Escherichia coli metabolite; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite |
3-(3-(4-((pyridin-2-yloxy)methyl)benzyl)isoxazol-5-yl)pyridin-2-amine | [no description available] | medium | 4 | 0 | | |
tabun | [no description available] | medium | 1 | 0 | | |
trinexapac-ethyl | [no description available] | medium | 3 | 0 | | |
clodinafop-propargyl | [no description available] | medium | 1 | 0 | aromatic ether; carboxylic ester; organochlorine compound; organofluorine compound; propyzamide; pyridines | agrochemical; EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor; herbicide |
procyanidin C1 | [no description available] | medium | 1 | 0 | hydroxyflavan; polyphenol; proanthocyanidin | anti-inflammatory agent; antioxidant; EC 1.17.3.2 (xanthine oxidase) inhibitor; EC 3.2.1.20 (alpha-glucosidase) inhibitor; lipoxygenase inhibitor; metabolite |
lithocholic acid | [no description available] | medium | 1 | 0 | bile acid; C24-steroid; monohydroxy-5beta-cholanic acid | geroprotector; human metabolite; mouse metabolite |
1,4-naphthoquinone | [no description available] | medium | 4 | 0 | 1,4-naphthoquinones | |
arsenic trisulfide | [no description available] | medium | 2 | 0 | | |
niclosamide | [no description available] | medium | 1 | 0 | benzamides; C-nitro compound; monochlorobenzenes; salicylanilides; secondary carboxamide | anthelminthic drug; anticoronaviral agent; antiparasitic agent; apoptosis inducer; molluscicide; piscicide; STAT3 inhibitor |
1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-2-naphthyl)-1h-benzotriazole-5-carboxylic acid | [no description available] | medium | 3 | 0 | | |
dimethyl 2,3,5,6-tetrachloroterephthalate | [no description available] | medium | 1 | 0 | diester; methyl ester | |
calcium phosphate, dibasic, anhydrous | [no description available] | medium | 1 | 0 | calcium phosphate | |
tricalcium phosphate | [no description available] | medium | 1 | 0 | calcium phosphate | |
sch 23390 | [no description available] | medium | 2 | 0 | benzazepine | |
molybdenum trioxide | [no description available] | medium | 1 | 0 | molybdenum oxide | |
psammaplin a | [no description available] | medium | 1 | 0 | | |
emamectin benzoate | [no description available] | medium | 4 | 0 | emamectins | |
1,2-bis(2-aminophenoxy)ethane-n,n,n',n'-tetraacetic acid | [no description available] | medium | 7 | 0 | polyamino carboxylic acid; tetracarboxylic acid | chelator |
2-amino-5-phosphonovalerate | [no description available] | medium | 4 | 0 | non-proteinogenic alpha-amino acid | NMDA receptor antagonist |
pyridoxal phosphate | [no description available] | medium | 10 | 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 |
mrs2159 | [no description available] | medium | 1 | 0 | | |
sulforaphane | [no description available] | medium | 2 | 0 | isothiocyanate; sulfoxide | antineoplastic agent; antioxidant; EC 3.5.1.98 (histone deacetylase) inhibitor; plant metabolite |
guaiacol | [no description available] | medium | 3 | 0 | guaiacols | disinfectant; EC 1.1.1.25 (shikimate dehydrogenase) inhibitor; expectorant; plant metabolite |
triphenyltin hydroxide | [no description available] | medium | 2 | 0 | | |
nivalenol | [no description available] | medium | 3 | 0 | trichothecene | |
propranolol | [no description available] | medium | 33 | 3 | naphthalenes; propanolamine; secondary amine | anti-arrhythmia drug; antihypertensive agent; anxiolytic drug; beta-adrenergic antagonist; environmental contaminant; human blood serum metabolite; vasodilator agent; xenobiotic |
snx 2112 | [no description available] | medium | 2 | 0 | | |
procaine | [no description available] | medium | 2 | 0 | benzoate ester; substituted aniline; tertiary amino compound | central nervous system depressant; drug allergen; local anaesthetic; peripheral nervous system drug |
epidermal growth factor | [no description available] | medium | 3 | 0 | | |
aluminum oxide | [no description available] | medium | 3 | 0 | | |
sphingosine 1-phosphate | [no description available] | medium | 4 | 0 | sphingoid 1-phosphate | mouse metabolite; signalling molecule; sphingosine-1-phosphate receptor agonist; T-cell proliferation inhibitor; vasodilator agent |
eravacycline | [no description available] | medium | 1 | 0 | tetracyclines | |
sisomicin | [no description available] | medium | 1 | 0 | amino cyclitol glycoside; aminoglycoside antibiotic; beta-L-arabinoside; monosaccharide derivative | |
achn 490 | [no description available] | medium | 1 | 0 | | |
rutin | [no description available] | medium | 2 | 0 | disaccharide derivative; quercetin O-glucoside; rutinoside; tetrahydroxyflavone | antioxidant; metabolite |
bromine | [no description available] | medium | 9 | 0 | diatomic bromine | |
omeprazole | [no description available] | medium | 21 | 3 | aromatic ether; benzimidazoles; pyridines; sulfoxide | |
delavirdine | [no description available] | medium | 1 | 0 | aminopyridine; indolecarboxamide; N-acylpiperazine; sulfonamide | antiviral drug; HIV-1 reverse transcriptase inhibitor |
iprodione | [no description available] | medium | 9 | 0 | benzenes; dichlorophenyl dicarboximide fungicide; imidazole fungicide; imidazolidine-2,4-dione; ureas | antifungal agrochemical; nematicide |
c.i. fluorescent brightening agent 28 | [no description available] | medium | 2 | 0 | | |
thiacloprid | [no description available] | medium | 4 | 0 | monochloropyridine; nitrile; thiazolidines | environmental contaminant; neonicotinoid insectide; xenobiotic |
valine | [no description available] | medium | 9 | 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 |
diltiazem | [no description available] | medium | 7 | 1 | 5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate | antihypertensive agent; calcium channel blocker; vasodilator agent |
simethicone | [no description available] | medium | 1 | 1 | | |
pantoprazole | [no description available] | medium | 2 | 1 | aromatic ether; benzimidazoles; organofluorine compound; pyridines; sulfoxide | anti-ulcer drug; EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor; environmental contaminant; xenobiotic |
nystatin a1 | [no description available] | medium | 20 | 0 | nystatins | |
phenothiazine | [no description available] | medium | 2 | 0 | phenothiazine | ferroptosis inhibitor; plant metabolite; radical scavenger |
atrial natriuretic factor | [no description available] | medium | 4 | 1 | polypeptide | |
lithospermate b | [no description available] | medium | 2 | 0 | | |
natriuretic peptide, brain | [no description available] | medium | 8 | 2 | polypeptide | |
fucose | [no description available] | medium | 2 | 0 | fucopyranose; L-fucose | Escherichia coli metabolite; mouse metabolite |
epoetin alfa | [no description available] | medium | 3 | 1 | | |
sulbactam | [no description available] | medium | 5 | 0 | penicillanic acids | |
clioquinol | [no description available] | medium | 1 | 0 | monohydroxyquinoline; organochlorine compound; organoiodine compound | antibacterial agent; antifungal agent; antimicrobial agent; antineoplastic agent; antiprotozoal drug; chelator; copper chelator |
cgs 12066b | [no description available] | medium | 1 | 0 | maleate salt | prodrug; serotonergic agonist |
bw 723c86 | [no description available] | medium | 1 | 0 | | |
vanadates | [no description available] | medium | 9 | 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 |
methyl parathion | [no description available] | medium | 10 | 0 | C-nitro compound; organic thiophosphate; organothiophosphate insecticide | acaricide; agrochemical; antifungal agent; EC 3.1.1.7 (acetylcholinesterase) inhibitor; EC 3.1.1.8 (cholinesterase) inhibitor; environmental contaminant; genotoxin |
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 |
thiophenol | [no description available] | medium | 1 | 0 | aryl thiol | |
shikonin | [no description available] | medium | 1 | 0 | hydroxy-1,4-naphthoquinone | |
phosphoramidic acid | [no description available] | medium | 4 | 0 | phosphoric acid derivative | |
2-dodecenoic acid | [no description available] | medium | 1 | 0 | 2-dodecenoic acid | |
bifenazate | [no description available] | medium | 1 | 0 | carboxylic ester | acaricide |
alpha-farnesene | [no description available] | medium | 1 | 0 | alpha-farnesene | |
beta-elemene | [no description available] | medium | 1 | 0 | beta-elemene | antineoplastic agent |
phosphoserine | [no description available] | medium | 6 | 0 | non-proteinogenic alpha-amino acid; O-phosphoamino acid; serine derivative | human metabolite |
phosphothreonine | [no description available] | medium | 3 | 0 | L-threonine derivative; non-proteinogenic L-alpha-amino acid; O-phosphoamino acid | Escherichia coli metabolite |
quinine | [no description available] | medium | 7 | 0 | cinchona alkaloid | antimalarial; muscle relaxant; non-narcotic analgesic |
fluoxetine | [no description available] | medium | 38 | 6 | (trifluoromethyl)benzenes; aromatic ether; secondary amino compound | |
merocyanine dye | [no description available] | medium | 2 | 0 | | |
verlukast | [no description available] | medium | 10 | 0 | | |
phenacetin | [no description available] | medium | 6 | 0 | acetamides; aromatic ether | cyclooxygenase 3 inhibitor; non-narcotic analgesic; peripheral nervous system drug |
pitstop 2 | [no description available] | medium | 1 | 0 | | |
maleimide | [no description available] | medium | 4 | 0 | dicarboximide; maleimides | EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor |
azidohomoalanine | [no description available] | medium | 2 | 0 | | |
a-1331852 | [no description available] | medium | 1 | 0 | | |
jasmonic acid | [no description available] | medium | 7 | 0 | oxo monocarboxylic acid | jasmonates; plant metabolite |
sk&f 81297 | [no description available] | medium | 1 | 0 | benzazepine | |
macimorelin | [no description available] | medium | 3 | 0 | | |
yil 781 | [no description available] | medium | 1 | 0 | | |
4-nitroquinoline-1-oxide | [no description available] | medium | 3 | 0 | C-nitro compound; quinoline N-oxide | carcinogenic agent |
floxuridine | [no description available] | medium | 6 | 0 | nucleoside analogue; organofluorine compound; pyrimidine 2'-deoxyribonucleoside | antimetabolite; antineoplastic agent; antiviral drug; radiosensitizing agent |
galaxolide | [no description available] | medium | 1 | 0 | isochromenes; organic heterotricyclic compound | fragrance |
peucedanin | [no description available] | medium | 1 | 0 | aromatic ether; furanocoumarin; lactone | plant metabolite |
bosentan anhydrous | [no description available] | medium | 1 | 0 | primary alcohol; pyrimidines; sulfonamide | antihypertensive agent; endothelin receptor antagonist |
mk-1775 | [no description available] | medium | 1 | 0 | piperazines | |
perfluoro-n-heptanoic acid | [no description available] | medium | 1 | 0 | fluoroalkanoic acid | environmental contaminant; xenobiotic |
perfluoropropionic acid | [no description available] | medium | 1 | 0 | | |
perfluoropentanoic acid | [no description available] | medium | 1 | 0 | fluoroalkanoic acid | environmental contaminant; xenobiotic |
trifluoroacetic acid | [no description available] | medium | 7 | 0 | fluoroalkanoic acid | human xenobiotic metabolite; NMR chemical shift reference compound; reagent |
perfluorobutyric acid | [no description available] | medium | 1 | 0 | fluoroalkanoic acid | chromatographic reagent; environmental contaminant; xenobiotic |
perfluorooctane sulfonic acid | [no description available] | medium | 1 | 0 | perfluoroalkanesulfonic acid | antilipemic drug; persistent organic pollutant |
perfluorohexanoic acid | [no description available] | medium | 1 | 0 | fluoroalkanoic acid | environmental contaminant; xenobiotic |
1,2,3,4-tetrahydroisoquinoline | [no description available] | medium | 1 | 0 | isoquinolines | |
adenosine 5'-methylenediphosphate | [no description available] | medium | 4 | 0 | nucleoside diphosphate analogue | |
adenosine diphosphate | [no description available] | medium | 30 | 0 | adenosine 5'-phosphate; purine ribonucleoside 5'-diphosphate | fundamental metabolite; human metabolite |
1-benzylpiperazine | [no description available] | medium | 1 | 0 | N-alkylpiperazine | environmental contaminant; psychotropic drug; serotonergic agonist; xenobiotic |
vitamin b 12 | [no description available] | medium | 5 | 0 | | |
apyrase | [no description available] | medium | 8 | 0 | | |
dimethoate | [no description available] | medium | 6 | 0 | monocarboxylic acid amide; organic thiophosphate | acaricide; agrochemical; EC 3.1.1.7 (acetylcholinesterase) inhibitor; EC 3.1.1.8 (cholinesterase) inhibitor; environmental contaminant; insecticide; xenobiotic |
concanavalin a | [no description available] | medium | 12 | 0 | | |
zd 6474 | [no description available] | medium | 1 | 0 | aromatic ether; organobromine compound; organofluorine compound; piperidines; quinazolines; secondary amine | antineoplastic agent; tyrosine kinase inhibitor |
glucose, (beta-d)-isomer | [no description available] | medium | 58 | 17 | D-glucopyranose | epitope; mouse metabolite |
triphosphoric acid | [no description available] | medium | 3 | 0 | acyclic phosphorus acid anhydride; phosphorus oxoacid | |
enasidenib | [no description available] | medium | 1 | 0 | 1,3,5-triazines; aminopyridine; aromatic amine; organofluorine compound; secondary amino compound; tertiary alcohol | antineoplastic agent; EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor |
mitoxantrone | [no description available] | medium | 4 | 1 | dihydroxyanthraquinone | analgesic; antineoplastic agent |
citric acid, anhydrous | [no description available] | medium | 3 | 0 | tricarboxylic acid | antimicrobial agent; chelator; food acidity regulator; fundamental metabolite |
3-aminophenol | [no description available] | medium | 1 | 0 | aminophenol | |
pentaerythritol tetranitrate | [no description available] | medium | 2 | 0 | pentaerythritol nitrate | explosive; vasodilator agent |
1-naphthylamine | [no description available] | medium | 6 | 1 | naphthylamine | human xenobiotic metabolite |
uranium | [no description available] | medium | 1 | 0 | actinoid atom; f-block element atom; monoatomic uranium | |
mesalamine | [no description available] | medium | 2 | 0 | amino acid; aromatic amine; monocarboxylic acid; monohydroxybenzoic acid; phenols | non-steroidal anti-inflammatory drug |
bms 754807 | [no description available] | medium | 2 | 0 | pyrazoles; pyridines; pyrrolidines; pyrrolotriazine | antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor |
avermectin | [no description available] | medium | 1 | 0 | | |
medigoxin | [no description available] | medium | 1 | 0 | | |
3,3',5,5'-tetramethylbenzidine | [no description available] | medium | 1 | 0 | | |
bergenin | [no description available] | medium | 2 | 0 | trihydroxybenzoic acid | metabolite |
fr 109615 | [no description available] | medium | 1 | 0 | | |
cycloleucine | [no description available] | medium | 1 | 0 | non-proteinogenic alpha-amino acid | EC 2.5.1.6 (methionine adenosyltransferase) inhibitor |
pioglitazone | [no description available] | medium | 50 | 20 | 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 |
glyburide | [no description available] | medium | 20 | 4 | 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 |
ferric chloride | [no description available] | medium | 6 | 0 | iron coordination entity | astringent; Lewis acid |
4-amino-5-benzoyl-2-(4-methoxyphenylamino)thiazole | [no description available] | medium | 6 | 0 | | |
exenatide | [no description available] | medium | 124 | 12 | | |
trichlorosucrose | [no description available] | medium | 2 | 0 | disaccharide derivative; organochlorine compound | environmental contaminant; sweetening agent; xenobiotic |
goserelin | [no description available] | medium | 47 | 19 | organic molecular entity | |
incretins | [no description available] | medium | 83 | 12 | | |
4-chloronitrobenzene | [no description available] | medium | 1 | 0 | C-nitro compound | |
patulin | [no description available] | medium | 2 | 0 | furopyran; gamma-lactone; lactol | antimicrobial agent; Aspergillus metabolite; carcinogenic agent; mutagen; mycotoxin; Penicillium metabolite |
vildagliptin | [no description available] | medium | 90 | 7 | amino acid amide | |
glucagon-like peptide 1 (7-36)amide | [no description available] | medium | 3 | 1 | | |
glutamine | [no description available] | medium | 4 | 1 | amino acid zwitterion; glutamine family amino acid; glutamine; L-alpha-amino acid; polar amino acid zwitterion; proteinogenic amino acid | EC 1.14.13.39 (nitric oxide synthase) inhibitor; Escherichia coli metabolite; human metabolite; metabolite; micronutrient; mouse metabolite; nutraceutical; Saccharomyces cerevisiae metabolite |
trimethoprim, sulfamethoxazole drug combination | [no description available] | medium | 5 | 1 | | |
vicriviroc | [no description available] | medium | 29 | 0 | (trifluoromethyl)benzenes | |
ethylene dibromide | [no description available] | medium | 2 | 0 | bromoalkane; bromohydrocarbon | algal metabolite; carcinogenic agent; fumigant; marine metabolite; mouse metabolite; mutagen |
beta carotene | [no description available] | medium | 3 | 0 | carotenoid beta-end derivative; cyclic carotene | antioxidant; biological pigment; cofactor; ferroptosis inhibitor; human metabolite; mouse metabolite; plant metabolite; provitamin A |
imidazolone | [no description available] | medium | 3 | 0 | organonitrogen heterocyclic compound | |
cyanates | [no description available] | medium | 11 | 0 | | |
c-peptide | [no description available] | medium | 20 | 14 | | |
glimepiride | [no description available] | medium | 24 | 16 | sulfonamide | |
mecoprop | [no description available] | medium | 2 | 0 | aromatic ether; monocarboxylic acid; monochlorobenzenes | |
diprotin a | [no description available] | medium | 4 | 0 | peptide | |
alogliptin | [no description available] | medium | 22 | 3 | nitrile; piperidines; primary amino compound; pyrimidines | EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor; hypoglycemic agent |
dutasteride | [no description available] | medium | 4 | 3 | (trifluoromethyl)benzenes; aza-steroid; delta-lactam | antihyperplasia drug; EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor |
ofloxacin | [no description available] | medium | 5 | 1 | 3-oxo monocarboxylic acid; N-arylpiperazine; N-methylpiperazine; organofluorine compound; oxazinoquinoline | |
fk 881 | [no description available] | medium | 4 | 0 | | |
apomorphine | [no description available] | medium | 13 | 0 | aporphine alkaloid | alpha-adrenergic drug; antidyskinesia agent; antiparkinson drug; dopamine agonist; emetic; serotonergic drug |
liraglutide | [no description available] | medium | 61 | 7 | lipopeptide; polypeptide | glucagon-like peptide-1 receptor agonist; neuroprotective agent |
gea 3162 | [no description available] | medium | 36 | 0 | | |
ao 128 | [no description available] | medium | 7 | 6 | organic molecular entity | |
inositol | [no description available] | medium | 19 | 6 | cyclitol; hexol | |
alpha-lapachone | [no description available] | medium | 1 | 0 | organic heterotricyclic compound; organooxygen compound | |
pd 98059 | [no description available] | medium | 6 | 0 | aromatic amine; monomethoxyflavone | EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor; geroprotector |
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 |
n-(2-cyclohexyloxy-4-nitrophenyl)methanesulfonamide | [no description available] | medium | 2 | 0 | aromatic ether; C-nitro compound; sulfonamide | antineoplastic agent; cyclooxygenase 2 inhibitor |
ah 6809 | [no description available] | medium | 6 | 0 | xanthones | |
gamma-linolenic acid | [no description available] | medium | 1 | 0 | linolenic acid; omega-6 fatty acid | human metabolite; mouse metabolite; plant metabolite |
pasireotide | [no description available] | medium | 1 | 0 | homodetic cyclic peptide; peptide hormone | antineoplastic agent |
benzophenone | [no description available] | medium | 3 | 0 | benzophenones | photosensitizing agent; plant metabolite |
2,4-thiazolidinedione | [no description available] | medium | 6 | 0 | thiazolidenedione | |
latrunculin a | [no description available] | medium | 1 | 0 | cyclic hemiketal; macrolide; oxabicycloalkane; thiazolidinone | actin polymerisation inhibitor; metabolite; toxin |
cyclosporin h | [no description available] | medium | 2 | 0 | | |
cytochalasin b | [no description available] | medium | 2 | 0 | cytochalasin; lactam; lactone; organic heterotricyclic compound | actin polymerisation inhibitor; metabolite; mycotoxin; platelet aggregation inhibitor |
calyculin a | [no description available] | medium | 4 | 0 | | |
deuterium | [no description available] | medium | 11 | 1 | dihydrogen | |
pyrrolidonecarboxylic acid | [no description available] | medium | 2 | 0 | 5-oxoproline; L-proline derivative; non-proteinogenic L-alpha-amino acid | algal metabolite |
carbodiimides | [no description available] | medium | 12 | 0 | carbodiimide | |
ak 2123 | [no description available] | medium | 47 | 6 | | |
canagliflozin | [no description available] | medium | 13 | 10 | C-glycosyl compound; organofluorine compound; thiophenes | hypoglycemic agent; sodium-glucose transport protein subtype 2 inhibitor |
sr141716 | [no description available] | medium | 9 | 0 | amidopiperidine; carbohydrazide; dichlorobenzene; monochlorobenzenes; pyrazoles | anti-obesity agent; appetite depressant; CB1 receptor antagonist |
miglitol | [no description available] | medium | 8 | 7 | piperidines | |
trichodermin | [no description available] | medium | 1 | 0 | | |
benzenesulfonic acid | [no description available] | medium | 1 | 0 | benzenesulfonic acids | |
vanadium | [no description available] | medium | 3 | 0 | elemental vanadium; vanadium group element atom | micronutrient |
oxovanadium iv | [no description available] | medium | 6 | 0 | vanadium oxide | |
dacarbazine | [no description available] | medium | 6 | 0 | dacarbazine | |
ammonium chloride | [no description available] | medium | 2 | 0 | ammonium salt; inorganic chloride | ferroptosis inhibitor |
mk-0916 | [no description available] | medium | 2 | 1 | | |
calpain | [no description available] | medium | 1 | 0 | | |
nocodazole | [no description available] | medium | 2 | 0 | aromatic ketone; benzimidazoles; carbamate ester; thiophenes | antimitotic; antineoplastic agent; microtubule-destabilising agent; tubulin modulator |
4-dimethylaminopyridine | [no description available] | medium | 2 | 0 | dialkylarylamine; tertiary amino compound | |
methanesulfonyl chloride | [no description available] | medium | 1 | 0 | | |
oligomycin a | [no description available] | medium | 2 | 0 | antibiotic antifungal agent; diketone; oligomycin; pentol | antineoplastic agent; EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor; nematicide |
oligomycins | [no description available] | medium | 2 | 0 | | |
palmitic acid | [no description available] | medium | 3 | 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 |
exendin (9-39) | [no description available] | medium | 2 | 0 | | |
indomethacin | [no description available] | medium | 76 | 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 |
1,2-dimethylhydrazine | [no description available] | medium | 2 | 0 | hydrazines | alkylating agent; carcinogenic agent |
18f-fluoroethyl-l-tyrosine | [no description available] | medium | 1 | 0 | | |
bradykinin | [no description available] | medium | 24 | 1 | oligopeptide | human blood serum metabolite; vasodilator agent |
20-hydroxy-5,8,11,14-eicosatetraenoic acid | [no description available] | medium | 20 | 0 | HETE; hydroxy monocarboxylic acid | human metabolite; mouse metabolite |
n-hydroxy-n'-(4-butyl-2-methylphenyl)formamidine | [no description available] | medium | 10 | 0 | toluenes | |
triphenyltin | [no description available] | medium | 3 | 0 | | |
methyltestosterone | [no description available] | medium | 7 | 0 | 17beta-hydroxy steroid; 3-oxo-Delta(4) steroid; enone | anabolic agent; androgen; antineoplastic agent |
fenarimol | [no description available] | medium | 5 | 0 | monochlorobenzenes; pyrimidines; tertiary alcohol | |
finasteride | [no description available] | medium | 11 | 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 |
perfluorooctanoic acid | [no description available] | medium | 2 | 0 | fluoroalkanoic acid | carcinogenic agent; endocrine disruptor; environmental contaminant; surfactant; xenobiotic |
caprylates | [no description available] | medium | 5 | 0 | fatty acid anion 8:0; straight-chain saturated fatty acid anion | human metabolite; Saccharomyces cerevisiae metabolite |
triiodothyronine | [no description available] | medium | 17 | 0 | 2-halophenol; amino acid zwitterion; iodophenol; iodothyronine | human metabolite; mouse metabolite; thyroid hormone |
chlorhexidine | [no description available] | medium | 6 | 0 | biguanides; monochlorobenzenes | antibacterial agent; antiinfective agent |
glucagon | [no description available] | medium | 34 | 9 | peptide hormone | |
nitracrine | [no description available] | medium | 2 | 0 | acridines | |
9-(2'-hydroxyethylamino)-4-methyl-1-nitroacridine | [no description available] | medium | 2 | 0 | | |
insulin glargine | [no description available] | medium | 20 | 6 | | |
frovatriptan | [no description available] | medium | 18 | 4 | carbazoles | |
benzohydroxamic acid | [no description available] | medium | 1 | 0 | | |
antimycin a | [no description available] | medium | 3 | 0 | amidobenzoic acid | |
zopiclone | [no description available] | medium | 7 | 2 | monochloropyridine; pyrrolopyrazine | central nervous system depressant; sedative |
doxepin | [no description available] | medium | 3 | 0 | dibenzooxepine; tertiary amino compound | antidepressant |
gliclazide | [no description available] | medium | 3 | 0 | N-sulfonylurea | hypoglycemic agent; insulin secretagogue; radical scavenger |
mifepristone | [no description available] | medium | 14 | 1 | 3-oxo-Delta(4) steroid; acetylenic compound; tertiary amino compound | abortifacient; contraceptive drug; hormone antagonist; synthetic oral contraceptive |
almorexant | [no description available] | medium | 3 | 0 | isoquinolines | |
sb 649868 | [no description available] | medium | 2 | 0 | | |
ac 55649 | [no description available] | medium | 1 | 0 | biphenyls; carboxybiphenyl | |
y 27632 | [no description available] | medium | 4 | 0 | aromatic amide | |
penicillamine | [no description available] | medium | 16 | 0 | non-proteinogenic alpha-amino acid; penicillamine | antirheumatic drug; chelator; copper chelator; drug allergen |
clomazone | [no description available] | medium | 3 | 0 | isoxazolidinone; monochlorobenzenes | agrochemical; carotenoid biosynthesis inhibitor; environmental contaminant; herbicide; xenobiotic |
methylprednisolone | [no description available] | medium | 15 | 1 | 6-methylprednisolone; primary alpha-hydroxy ketone; tertiary alpha-hydroxy ketone | adrenergic agent; anti-inflammatory drug; antiemetic; environmental contaminant; neuroprotective agent; xenobiotic |
methylprednisolone acetate | [no description available] | medium | 4 | 0 | 11beta-hydroxy steroid; 17alpha-hydroxy steroid; 20-oxo steroid; 3-oxo-Delta(1),Delta(4)-steroid; acetate ester; glucocorticoid; steroid ester; tertiary alpha-hydroxy ketone | anti-inflammatory drug |
pwz-029 | [no description available] | medium | 1 | 0 | | |
ry 024 | [no description available] | medium | 1 | 0 | | |
florisil | [no description available] | medium | 1 | 0 | | |
cyclohexane | [no description available] | medium | 1 | 0 | cycloalkane; volatile organic compound | non-polar solvent |
hydralazine | [no description available] | medium | 14 | 0 | azaarene; hydrazines; ortho-fused heteroarene; phthalazines | antihypertensive agent; vasodilator agent |
gadolinium | [no description available] | medium | 6 | 0 | f-block element atom; lanthanoid atom | |
naltrexone | [no description available] | medium | 12 | 3 | cyclopropanes; morphinane-like compound; organic heteropentacyclic compound | antidote to opioid poisoning; central nervous system depressant; environmental contaminant; mu-opioid receptor antagonist; xenobiotic |
4-o-methyl-12-o-tetradecanoylphorbol 13-acetate | [no description available] | medium | 2 | 0 | | |
tetradecanoylphorbol acetate | [no description available] | medium | 28 | 1 | acetate ester; diester; phorbol ester; tertiary alpha-hydroxy ketone; tetradecanoate ester | antineoplastic agent; apoptosis inducer; carcinogenic agent; mitogen; plant metabolite; protein kinase C agonist; reactive oxygen species generator |
sesone | [no description available] | medium | 1 | 0 | | |
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 |
guanidine | [no description available] | medium | 3 | 0 | carboxamidine; guanidines; one-carbon compound | |
simvastatin | [no description available] | medium | 15 | 3 | delta-lactone; fatty acid ester; hexahydronaphthalenes; statin (semi-synthetic) | EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor; EC 3.4.24.83 (anthrax lethal factor endopeptidase) inhibitor; ferroptosis inducer; geroprotector; prodrug |
miglustat | [no description available] | medium | 1 | 0 | piperidines; tertiary amino compound | anti-HIV agent; EC 2.4.1.80 (ceramide glucosyltransferase) inhibitor |
didanosine | [no description available] | medium | 2 | 0 | purine 2',3'-dideoxyribonucleoside | antimetabolite; antiviral drug; EC 2.4.2.1 (purine-nucleoside phosphorylase) inhibitor; geroprotector; HIV-1 reverse transcriptase inhibitor |
elastin | [no description available] | medium | 3 | 0 | oligopeptide | |
uridine monophosphate | [no description available] | medium | 1 | 0 | pyrimidine ribonucleoside 5'-monophosphate; uridine 5'-phosphate | Escherichia coli metabolite; human metabolite; mouse metabolite |
maytansine | [no description available] | medium | 3 | 0 | alpha-amino acid ester; carbamate ester; epoxide; maytansinoid; organic heterotetracyclic compound; organochlorine compound | antimicrobial agent; antimitotic; antineoplastic agent; plant metabolite; tubulin modulator |
dimethyl fumarate | [no description available] | medium | 1 | 0 | diester; enoate ester; methyl ester | antipsoriatic; immunomodulator |
vorapaxar | [no description available] | medium | 1 | 0 | carbamate ester; lactone; naphthofuran; organofluorine compound; pyridines | cardiovascular drug; platelet aggregation inhibitor; protease-activated receptor-1 antagonist |
odanacatib | [no description available] | medium | 1 | 0 | | |
enfuvirtide | [no description available] | medium | 20 | 1 | | |
androstane-3,17-diol | [no description available] | medium | 4 | 0 | 17-hydroxy steroid; 3-hydroxy steroid; androstanoid | |
pentostatin | [no description available] | medium | 1 | 0 | coformycins | antimetabolite; antineoplastic agent; Aspergillus metabolite; bacterial metabolite; EC 3.5.4.4 (adenosine deaminase) inhibitor |
procymidone | [no description available] | medium | 8 | 0 | | |
endosulfan | [no description available] | medium | 5 | 0 | cyclic sulfite ester; cyclodiene organochlorine insecticide | acaricide; agrochemical; GABA-gated chloride channel antagonist; persistent organic pollutant |
substance p | [no description available] | medium | 14 | 3 | peptide | neurokinin-1 receptor agonist; neurotransmitter; vasodilator agent |
inositol 1,4,5-trisphosphate | [no description available] | medium | 11 | 0 | myo-inositol trisphosphate | mouse metabolite |
propylene oxide | [no description available] | medium | 1 | 0 | epoxide | |
dilactide | [no description available] | medium | 2 | 0 | dioxanes | |
buthionine sulfoximine | [no description available] | medium | 5 | 0 | diastereoisomeric mixture; homocysteines; non-proteinogenic alpha-amino acid; sulfoximide | EC 6.3.2.2 (glutamate--cysteine ligase) inhibitor; ferroptosis inducer |
cysteinylglycine | [no description available] | medium | 1 | 0 | dipeptide zwitterion; dipeptide | Escherichia coli metabolite; human metabolite; Saccharomyces cerevisiae metabolite |
dizocilpine maleate | [no description available] | medium | 15 | 0 | maleate salt; tetracyclic antidepressant | anaesthetic; anticonvulsant; neuroprotective agent; nicotinic antagonist; NMDA receptor antagonist |
angiogenin | [no description available] | medium | 1 | 0 | | |
hydroxyurea | [no description available] | medium | 15 | 3 | 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 |
biuret | [no description available] | medium | 1 | 0 | condensed ureas | |
cyanuric acid | [no description available] | medium | 1 | 0 | 1,3,5-triazinanes; 1,3,5-triazines; heteroaryl hydroxy compound | xenobiotic |
thrombin aptamer | [no description available] | medium | 2 | 0 | | |
echinocandin b | [no description available] | medium | 10 | 0 | | |
pf 04929113 | [no description available] | medium | 1 | 0 | | |
cadmium carbonate | [no description available] | medium | 1 | 0 | | |
zinc carbonate | [no description available] | medium | 1 | 0 | organooxygen compound | |
xylose | [no description available] | medium | 6 | 1 | D-xylose | |
repaglinide | [no description available] | medium | 5 | 2 | piperidines | |
iodosulfuron | [no description available] | medium | 1 | 0 | | |
carbonyl cyanide m-chlorophenyl hydrazone | [no description available] | medium | 1 | 0 | hydrazone; monochlorobenzenes; nitrile | antibacterial agent; geroprotector; ionophore |
1,5-anhydroglucitol | [no description available] | medium | 4 | 3 | anhydro sugar | human metabolite |
fenton's reagent | [no description available] | medium | 5 | 0 | | |
ziprasidone | [no description available] | medium | 3 | 0 | 1,2-benzisothiazole; indolones; organochlorine compound; piperazines | antipsychotic agent; dopaminergic antagonist; histamine antagonist; muscarinic antagonist; psychotropic drug; serotonergic antagonist |
maropitant | [no description available] | medium | 1 | 0 | | |
quinpirole | [no description available] | medium | 9 | 0 | pyrazoloquinoline | dopamine agonist |
4-thioxothiazolidin-2-one | [no description available] | medium | 1 | 0 | | |
indium | [no description available] | medium | 2 | 0 | boron group element atom | |
a 82846a | [no description available] | medium | 1 | 0 | | |
dapivirine | [no description available] | medium | 10 | 3 | | |
fluticasone | [no description available] | medium | 2 | 0 | 11beta-hydroxy steroid; 17alpha-hydroxy steroid; 3-oxo-Delta(4) steroid; corticosteroid; fluorinated steroid; thioester | anti-allergic agent; anti-asthmatic drug |
enkephalin, leucine | [no description available] | medium | 12 | 0 | pentapeptide; peptide zwitterion | analgesic; delta-opioid receptor agonist; human metabolite; mu-opioid receptor agonist; neurotransmitter; rat metabolite |
bithionol | [no description available] | medium | 1 | 0 | aryl sulfide; bridged diphenyl antifungal drug; bridged diphenyl fungicide; dichlorobenzene; organochlorine pesticide; polyphenol | antifungal agrochemical; antiplatyhelmintic drug |
8-phenyltheophylline | [no description available] | medium | 8 | 0 | | |
pyridoxal phosphate-6-azophenyl-2',4'-disulfonic acid | [no description available] | medium | 7 | 0 | arenesulfonic acid; azobenzenes; methylpyridines; monohydroxypyridine; organic phosphate; pyridinecarbaldehyde | purinergic receptor P2X antagonist |
benzylaminopurine | [no description available] | medium | 2 | 0 | 6-aminopurines | cytokinin; plant metabolite |
mercuric chloride | [no description available] | medium | 5 | 0 | mercury coordination entity | sensitiser |
sodium hypochlorite | [no description available] | medium | 1 | 0 | inorganic sodium salt | bleaching agent; disinfectant |
kinetin | [no description available] | medium | 1 | 0 | 6-aminopurines; furans | cytokinin; geroprotector |
indolebutyric acid | [no description available] | medium | 2 | 0 | indol-3-yl carboxylic acid | auxin; plant hormone; plant metabolite |
4-anisic acid | [no description available] | medium | 1 | 0 | methoxybenzoic acid | plant metabolite |
1,2-dipalmitoylphosphatidylcholine | [no description available] | medium | 1 | 0 | | |
elafin | [no description available] | medium | 2 | 0 | | |
rhodamine 6g | [no description available] | medium | 4 | 0 | | |
fosamprenavir | [no description available] | medium | 5 | 2 | sulfonamide | prodrug |
pyridine n-oxide | [no description available] | medium | 2 | 0 | pyridine N-oxides | drug metabolite |
piracetam | [no description available] | medium | 10 | 0 | organonitrogen compound; organooxygen compound | |
levetiracetam | [no description available] | medium | 9 | 0 | pyrrolidin-2-ones | anticonvulsant; environmental contaminant; xenobiotic |
thallium | [no description available] | medium | 4 | 0 | boron group element atom | |
asbestos, crocidolite | [no description available] | medium | 1 | 0 | | |
2-methylimidazole | [no description available] | medium | 1 | 0 | | |
piperacillin | [no description available] | medium | 5 | 0 | penicillin allergen; penicillin | antibacterial drug |
cefoperazone | [no description available] | medium | 2 | 0 | cephalosporin | antibacterial drug |
o-phthalaldehyde | [no description available] | medium | 2 | 0 | benzaldehydes; dialdehyde | epitope |
dichlorodicyanobenzoquinone | [no description available] | medium | 1 | 0 | | |
phosmet | [no description available] | medium | 2 | 0 | organic thiophosphate; organothiophosphate insecticide; phthalimides | acaricide; agrochemical; EC 3.1.1.7 (acetylcholinesterase) inhibitor |
3-amino-5-mercapto-1,2,4-triazole | [no description available] | medium | 15 | 0 | | |
phosphonic acid | [no description available] | medium | 1 | 0 | | |
methylnitrosourea | [no description available] | medium | 10 | 0 | N-nitrosoureas | alkylating agent; carcinogenic agent; mutagen; teratogenic agent |
bexarotene | [no description available] | medium | 3 | 0 | benzoic acids; naphthalenes; retinoid | antineoplastic agent |
hexamidine | [no description available] | medium | 3 | 0 | aromatic ether; guanidines; polyether | antimicrobial agent; antiseptic drug |
vantocil | [no description available] | medium | 8 | 0 | | |
biguanides | [no description available] | medium | 17 | 0 | guanidines | |
maleic hydrazide | [no description available] | medium | 2 | 0 | pyridazinone | |
mepiquat | [no description available] | medium | 1 | 0 | quaternary ammonium ion | agrochemical; Maillard reaction product; plant growth retardant |
mitiglinide | [no description available] | medium | 5 | 5 | benzenes; monocarboxylic acid | |
oseltamivir | [no description available] | medium | 9 | 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 |
1,4-diphenyl-1,2,3-triazole | [no description available] | medium | 2 | 0 | | |
fenoxycarb | [no description available] | medium | 2 | 0 | aromatic ether; carbamate ester | environmental contaminant; insecticide; juvenile hormone mimic; xenobiotic |
dapagliflozin | [no description available] | medium | 3 | 3 | aromatic ether; C-glycosyl compound; monochlorobenzenes | hypoglycemic agent; sodium-glucose transport protein subtype 2 inhibitor |
pramipexole | [no description available] | medium | 1 | 0 | benzothiazoles; diamine | antidyskinesia agent; antiparkinson drug; dopamine agonist; radical scavenger |
phosphoramidite | [no description available] | medium | 6 | 0 | | |
capecitabine | [no description available] | medium | 16 | 0 | carbamate ester; cytidines; organofluorine compound | antimetabolite; antineoplastic agent; prodrug |
benzamide | [no description available] | medium | 4 | 0 | benzamides | |
dorsomorphin | [no description available] | medium | 3 | 0 | aromatic ether; piperidines; pyrazolopyrimidine; pyridines | bone morphogenetic protein receptor antagonist; EC 2.7.11.31 {[hydroxymethylglutaryl-CoA reductase (NADPH)] kinase} inhibitor |
medroxyprogesterone | [no description available] | medium | 4 | 0 | 17alpha-hydroxy steroid; 20-oxo steroid; 3-oxo-Delta(4) steroid; tertiary alpha-hydroxy ketone | contraceptive drug; progestin; synthetic oral contraceptive |
benzyl alcohol | [no description available] | medium | 2 | 0 | benzyl alcohols | antioxidant; fragrance; metabolite; solvent |
dipicolinic acid | [no description available] | medium | 2 | 0 | pyridinedicarboxylic acid | bacterial metabolite |
benzonitrile | [no description available] | medium | 5 | 0 | benzenes; nitrile | |
empagliflozin | [no description available] | medium | 5 | 3 | aromatic ether; C-glycosyl compound; monochlorobenzenes; tetrahydrofuryl ether | hypoglycemic agent; sodium-glucose transport protein subtype 2 inhibitor |
(3-mercaptopropyl)trimethoxysilane | [no description available] | medium | 1 | 0 | | |
terbium | [no description available] | medium | 4 | 0 | f-block element atom; lanthanoid atom | |
nimesulide | [no description available] | medium | 4 | 0 | aromatic ether; C-nitro compound; sulfonamide | cyclooxygenase 2 inhibitor; non-steroidal anti-inflammatory drug |
phenyl biguanide | [no description available] | medium | 1 | 0 | guanidines | central nervous system drug |
deoxyguanosine | [no description available] | medium | 6 | 1 | 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 | 4 | 1 | guanosines | biomarker |
8-bromo cyclic adenosine monophosphate | [no description available] | medium | 8 | 0 | 3',5'-cyclic purine nucleotide; adenyl ribonucleotide; organobromine compound | antidepressant; protein kinase agonist |
tram 34 | [no description available] | medium | 1 | 0 | organochlorine compound | |
metoprolol | [no description available] | medium | 4 | 1 | aromatic ether; propanolamine; secondary alcohol; secondary amino compound | antihypertensive agent; beta-adrenergic antagonist; environmental contaminant; geroprotector; xenobiotic |
lithium | [no description available] | medium | 12 | 1 | alkali metal atom | |
ethylenediamine | [no description available] | medium | 5 | 0 | alkane-alpha,omega-diamine | GABA agonist |
ng-nitroarginine methyl ester | [no description available] | medium | 44 | 0 | alpha-amino acid ester; L-arginine derivative; methyl ester; N-nitro compound | EC 1.14.13.39 (nitric oxide synthase) inhibitor |
phorbolol myristate acetate | [no description available] | medium | 1 | 0 | | |
pirenzepine | [no description available] | medium | 2 | 0 | pyridobenzodiazepine | anti-ulcer drug; antispasmodic drug; muscarinic antagonist |
atropine | [no description available] | medium | 10 | 0 | | |
methoctramine | [no description available] | medium | 1 | 0 | hydrochloride | muscarinic antagonist |
ferric oxide, saccharated | [no description available] | medium | 1 | 0 | | |
glucaric acid | [no description available] | medium | 1 | 0 | glucaric acid | antineoplastic agent |
7-dehydrocholesterol | [no description available] | medium | 2 | 0 | 3beta-hydroxy-Delta(5)-steroid; 3beta-sterol; cholestanoid; Delta(5),Delta(7)-sterol | human metabolite; mouse metabolite |
ouabain | [no description available] | medium | 8 | 0 | 11alpha-hydroxy steroid; 14beta-hydroxy steroid; 5beta-hydroxy steroid; alpha-L-rhamnoside; cardenolide glycoside; steroid hormone | anti-arrhythmia drug; cardiotonic drug; EC 2.3.3.1 [citrate (Si)-synthase] inhibitor; EC 3.1.3.41 (4-nitrophenylphosphatase) inhibitor; EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor; EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor; ion transport inhibitor; plant metabolite |
dibenzofuran | [no description available] | medium | 3 | 0 | dibenzofurans; mancude organic heterotricyclic parent; polycyclic heteroarene | xenobiotic |
sitagliptin phosphate, metformin hydrochloride drug combination | [no description available] | medium | 4 | 1 | | |
indol-3-yl pyruvic acid | [no description available] | medium | 1 | 0 | 2-oxo monocarboxylic acid; indol-3-yl carboxylic acid | plant metabolite; Saccharomyces cerevisiae metabolite |
estradiol 3-benzoate | [no description available] | medium | 5 | 0 | 17beta-hydroxy steroid; benzoate ester | estrogen receptor agonist; xenoestrogen |
silver chloride | [no description available] | medium | 1 | 0 | inorganic chloride; silver salt | |
dinoprost | [no description available] | medium | 6 | 0 | monocarboxylic acid; prostaglandins Falpha | human metabolite; mouse metabolite |
lead chloride | [no description available] | medium | 1 | 0 | inorganic chloride; lead coordination entity | |
cl 64855 | [no description available] | medium | 2 | 0 | | |
1,4,7,10-tetraazacyclododecane- 1,4,7,10-tetraacetic acid | [no description available] | medium | 2 | 0 | azamacrocycle | chelator; copper chelator |
technetium | [no description available] | medium | 7 | 0 | manganese group element atom | |
ribothymidine | [no description available] | medium | 1 | 0 | methyluridine | antigen; Escherichia coli metabolite; human metabolite |
bay36-7620 | [no description available] | medium | 2 | 0 | | |
agn 194310 | [no description available] | medium | 1 | 0 | | |
telaprevir | [no description available] | medium | 1 | 1 | cyclopentapyrrole; cyclopropanes; oligopeptide; pyrazines | antiviral drug; hepatitis C protease inhibitor; peptidomimetic |
dibutylaminosulfenylcarbofuran | [no description available] | medium | 3 | 0 | 1-benzofurans; carbamate ester | acaricide; agrochemical; carbamate insecticide; EC 3.1.1.7 (acetylcholinesterase) inhibitor; nematicide |
bpmc | [no description available] | medium | 2 | 0 | carbamate ester | agrochemical; EC 3.1.1.7 (acetylcholinesterase) inhibitor; environmental contaminant; herbicide; insecticide |
amelubant | [no description available] | medium | 1 | 0 | | |
leukotriene b4 | [no description available] | medium | 35 | 0 | dihydroxy monocarboxylic acid; hydroxy polyunsaturated fatty acid; leukotriene; long-chain fatty acid | human metabolite; mouse metabolite; plant metabolite; vasoconstrictor agent |
telcagepant | [no description available] | medium | 3 | 1 | | |
norethindrone acetate | [no description available] | medium | 9 | 7 | 3-oxo-Delta(4) steroid; acetate ester; terminal acetylenic compound | progestin; synthetic oral contraceptive |
norethindrone | [no description available] | medium | 14 | 9 | 17beta-hydroxy steroid; 3-oxo-Delta(4) steroid; terminal acetylenic compound; tertiary alcohol | progestin; synthetic oral contraceptive |
tak 733 | [no description available] | medium | 1 | 0 | | |
dinitrofluorobenzene | [no description available] | medium | 2 | 0 | C-nitro compound; organofluorine compound | agrochemical; allergen; chromatographic reagent; EC 2.7.3.2 (creatine kinase) inhibitor; protein-sequencing agent; spectrophotometric reagent |
2,4-dinitrofluorobenzene sulfonic acid | [no description available] | medium | 1 | 0 | | |
ubiquinone | [no description available] | medium | 5 | 0 | | |
ubiquinone q2 | [no description available] | medium | 2 | 0 | ubiquinones | |
technetium tc 99m medronate | [no description available] | medium | 1 | 0 | | |
2-aminophenol | [no description available] | medium | 1 | 0 | aminophenol | bacterial metabolite |
fenofibric acid | [no description available] | medium | 2 | 0 | aromatic ketone; chlorobenzophenone; monocarboxylic acid | drug metabolite; marine xenobiotic metabolite |
gw 501516 | [no description available] | medium | 3 | 0 | 1,3-thiazoles; aromatic ether; aryl sulfide; monocarboxylic acid; organofluorine compound | carcinogenic agent; PPARbeta/delta agonist |
int 131 | [no description available] | medium | 1 | 0 | | |
nintedanib | [no description available] | medium | 1 | 0 | | |
dabrafenib | [no description available] | medium | 2 | 0 | 1,3-thiazoles; aminopyrimidine; organofluorine compound; sulfonamide | anticoronaviral agent; antineoplastic agent; B-Raf inhibitor |
2-deoxystreptamine | [no description available] | medium | 1 | 0 | | |
estrone sulfate | [no description available] | medium | 14 | 6 | 17-oxo steroid; steroid sulfate | human metabolite; mouse metabolite |
krn 7000 | [no description available] | medium | 5 | 0 | glycophytoceramide; N-acyl-beta-D-galactosylphytosphingosine | allergen; antigen; antineoplastic agent; epitope; immunological adjuvant |
naadp | [no description available] | medium | 1 | 0 | nicotinic acid dinucleotide | calcium channel agonist; metabolite; signalling molecule |
maleic anhydride | [no description available] | medium | 1 | 0 | cyclic dicarboxylic anhydride; furans | allergen |
ethanolamine | [no description available] | medium | 2 | 0 | ethanolamines; primary alcohol; primary amine | Escherichia coli metabolite; human metabolite; mouse metabolite |
ludartin | [no description available] | medium | 1 | 0 | | |
cobaltous chloride | [no description available] | medium | 6 | 0 | cobalt salt; inorganic chloride | allergen; calcium channel blocker; sensitiser; two-colour indicator |
hydrogen sulfite | [no description available] | medium | 1 | 0 | sulfur oxoanion | human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite |
toremifene | [no description available] | medium | 19 | 4 | aromatic ether; organochlorine compound; tertiary amine | antineoplastic agent; bone density conservation agent; estrogen antagonist; estrogen receptor modulator |
24-hydroxycholesterol | [no description available] | medium | 2 | 0 | 24-hydroxy steroid; 3beta-hydroxy-Delta(5)-steroid; oxysterol | |
meglitinide | [no description available] | medium | 2 | 0 | | |
bepafant | [no description available] | medium | 171 | 0 | | |
malic acid | [no description available] | medium | 1 | 0 | 2-hydroxydicarboxylic acid; C4-dicarboxylic acid | food acidity regulator; fundamental metabolite |
enalaprilat anhydrous | [no description available] | medium | 2 | 1 | dicarboxylic acid; dipeptide | antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor |
luzindole | [no description available] | medium | 1 | 0 | acetamides; indoles | melatonin receptor antagonist |
pregabalin | [no description available] | medium | 4 | 0 | gamma-amino acid | anticonvulsant; calcium channel blocker |
rhodamine 123 | [no description available] | medium | 5 | 0 | organic cation; xanthene dye | fluorochrome |
3,4-dihydroxyphenylacetic acid | [no description available] | medium | 11 | 0 | catechols; dihydroxyphenylacetic acid | human metabolite |
3-methoxytyramine | [no description available] | medium | 1 | 0 | monomethoxybenzene; phenols; phenylethylamine; primary amino compound | biomarker; human blood serum metabolite; human urinary metabolite |
homovanillic acid | [no description available] | medium | 7 | 0 | guaiacols; monocarboxylic acid | human metabolite; mouse metabolite |
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 |
octanoic acid | [no description available] | medium | 1 | 0 | medium-chain fatty acid; straight-chain saturated fatty acid | antibacterial agent; Escherichia coli metabolite; human metabolite |
rhamnose | [no description available] | medium | 3 | 0 | L-rhamnose | |
isoborneol | [no description available] | medium | 1 | 0 | borneol | |
calcitriol | [no description available] | medium | 7 | 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 |
1,25-dihydroxyergocalciferol | [no description available] | medium | 1 | 0 | hydroxycalciol; seco-ergostane; vitamin D | bone density conservation agent; human xenobiotic metabolite; nutraceutical |
vitamin d 2 | [no description available] | medium | 2 | 1 | hydroxy seco-steroid; seco-ergostane; vitamin D | bone density conservation agent; nutraceutical; plant metabolite; rodenticide |
rupestonic acid | [no description available] | medium | 1 | 0 | | |
hydroxyethylcellulose | [no description available] | medium | 1 | 0 | | |
chlorogenic acid | [no description available] | medium | 2 | 0 | cinnamate ester; tannin | food component; plant metabolite |
9-(tetrahydro-2-furyl)-adenine | [no description available] | medium | 3 | 0 | | |
medroxyprogesterone acetate | [no description available] | medium | 10 | 1 | 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 |
1,8-diazabicyclo(5.4.0)undec-7-ene | [no description available] | medium | 2 | 0 | | |
deoxypyridinoline | [no description available] | medium | 2 | 1 | | |
quinidine | [no description available] | medium | 6 | 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 |
dafachronic acid | [no description available] | medium | 1 | 0 | 3-oxo-5alpha-steroid; cholestanoid; dafachronic acids | |
sq-23377 | [no description available] | medium | 4 | 0 | cyclic ether; enol; polyunsaturated fatty acid; very long-chain fatty acid | calcium ionophore; metabolite |
disulfiram | [no description available] | medium | 8 | 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 |
w 7 | [no description available] | medium | 1 | 0 | | |
s,s'-(2-(dimethylamino)-1,3-propanediyl)thiosulfuric acid ester | [no description available] | medium | 1 | 0 | nereistoxin analogue insecticide | |
24,25-dihydroxyvitamin d 3 | [no description available] | medium | 3 | 0 | | |
4-(2-(6,7-dimethoxy-4-methyl-3-oxo-3,4-dihydroquinoxalinyl)ethyl)-1,2,4-triazoline-3,5-dione | [no description available] | medium | 9 | 0 | | |
bosutinib | [no description available] | medium | 2 | 1 | aminoquinoline; aromatic ether; dichlorobenzene; N-methylpiperazine; nitrile; tertiary amino compound | antineoplastic agent; tyrosine kinase inhibitor |
ym 511 | [no description available] | medium | 8 | 0 | | |
guanosine | [no description available] | medium | 11 | 0 | guanosines; purines D-ribonucleoside | fundamental metabolite |
brimonidine tartrate | [no description available] | medium | 4 | 1 | | |
apremilast | [no description available] | medium | 1 | 0 | aromatic ether; N-acetylarylamine; phthalimides; sulfone | non-steroidal anti-inflammatory drug; phosphodiesterase IV inhibitor |
peptide yy | [no description available] | medium | 6 | 2 | | |
(1-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl)methyl methanesulfonate | [no description available] | medium | 1 | 1 | | |
methyl iodide | [no description available] | medium | 2 | 0 | iodomethanes; methyl halides | fumigant insecticide |
celastrol | [no description available] | medium | 1 | 0 | monocarboxylic acid; pentacyclic triterpenoid | anti-inflammatory drug; antineoplastic agent; antioxidant; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; Hsp90 inhibitor; metabolite |
heptakis(2,6-o-dimethyl)beta-cyclodextrin | [no description available] | medium | 3 | 0 | | |
tofisopam | [no description available] | medium | 1 | 0 | organic molecular entity | |
ulodesine | [no description available] | medium | 2 | 0 | | |
glucosaminic acid | [no description available] | medium | 1 | 0 | amino acid zwitterion; gluconic acid derivative | bacterial metabolite |
hydroxylamine | [no description available] | medium | 3 | 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 |
allylamine | [no description available] | medium | 12 | 0 | alkylamine | |
naftifine | [no description available] | medium | 4 | 0 | allylamine antifungal drug; naphthalenes; tertiary amine | EC 1.14.13.132 (squalene monooxygenase) inhibitor; sterol biosynthesis inhibitor |
atenolol | [no description available] | medium | 3 | 0 | ethanolamines; monocarboxylic acid amide; propanolamine | anti-arrhythmia drug; antihypertensive agent; beta-adrenergic antagonist; environmental contaminant; sympatholytic agent; xenobiotic |
enalapril | [no description available] | medium | 9 | 1 | dicarboxylic acid monoester; dipeptide | antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; geroprotector; prodrug |
imeglimin | [no description available] | medium | 1 | 1 | | |
2-methylpentane | [no description available] | medium | 8 | 0 | alkane | |
n-hexane | [no description available] | medium | 4 | 0 | alkane; volatile organic compound | neurotoxin; non-polar solvent |
malachite green | [no description available] | medium | 3 | 0 | organic chloride salt | antibacterial agent; antifungal drug; carcinogenic agent; environmental contaminant; fluorochrome; histological dye; teratogenic agent |
oxyntomodulin | [no description available] | medium | 8 | 2 | | |
gw 409544 | [no description available] | medium | 1 | 0 | monocarboxylic acid | |
gw 7647 | [no description available] | medium | 2 | 0 | aryl sulfide; monocarboxylic acid; ureas | PPARalpha agonist |
ly 518674 | [no description available] | medium | 10 | 3 | | |
anagliptin | [no description available] | medium | 1 | 0 | amino acid amide | |
lc15-0444 | [no description available] | medium | 2 | 1 | organonitrogen compound; organooxygen compound | |
wk-x-34 | [no description available] | medium | 1 | 0 | | |
cobaltiprotoporphyrin | [no description available] | medium | 1 | 0 | | |
2-aminoimidazole | [no description available] | medium | 7 | 0 | | |
trenbolone acetate | [no description available] | medium | 2 | 0 | steroid ester | |
loperamide | [no description available] | medium | 3 | 0 | monocarboxylic acid amide; monochlorobenzenes; piperidines; tertiary alcohol | anticoronaviral agent; antidiarrhoeal drug; mu-opioid receptor agonist |
td-5108 | [no description available] | medium | 1 | 0 | | |
gvs 111 | [no description available] | medium | 2 | 0 | | |
phosphohistidine | [no description available] | medium | 4 | 0 | | |
cabozantinib | [no description available] | medium | 1 | 0 | aromatic ether; dicarboxylic acid diamide; organofluorine compound; quinolines | antineoplastic agent; tyrosine kinase inhibitor |
gsk 1363089 | [no description available] | medium | 1 | 0 | aromatic ether | |
androstane | [no description available] | medium | 1 | 0 | steroid fundamental parent | |
chondroitin sulfates | [no description available] | medium | 3 | 0 | | |
benzamidine | [no description available] | medium | 1 | 0 | benzenes; carboxamidine | serine protease inhibitor |
carbaryl | [no description available] | medium | 6 | 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 |
rvx 208 | [no description available] | medium | 1 | 0 | | |
isopentenyladenosine | [no description available] | medium | 1 | 0 | N-ribosyl-N(6)-isopentenyladenine; nucleoside analogue | antineoplastic agent; plant growth regulator; plant metabolite |
zeatin riboside | [no description available] | medium | 1 | 0 | 9-ribosylzeatin; nucleoside analogue | cytokinin; plant metabolite |
clopenthixol | [no description available] | medium | 1 | 0 | N-alkylpiperazine; primary alcohol; thioxanthenes | alpha-adrenergic antagonist; dopaminergic antagonist; first generation antipsychotic; H1-receptor antagonist; serotonergic antagonist |
pachastrissamine | [no description available] | medium | 1 | 0 | | |
2-mercaptobenzoxazole | [no description available] | medium | 1 | 0 | benzoxazole | |
hydroxyphenytoin | [no description available] | medium | 1 | 0 | imidazolidine-2,4-dione; phenols | metabolite |
epichlorohydrin | [no description available] | medium | 1 | 0 | epoxide; organochlorine compound | |
dapiprazole | [no description available] | medium | 69 | 21 | N-alkylpiperazine; N-arylpiperazine; pyridines | alpha-adrenergic antagonist; antipsychotic agent; miotic; ophthalmology drug |
sr 95531 | [no description available] | medium | 1 | 0 | methoxybenzenes | |
lisinopril | [no description available] | medium | 3 | 0 | dipeptide | EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor |
7,8-dihydroxy-4-methylcoumarin | [no description available] | medium | 1 | 0 | hydroxycoumarin | |
dronabinol | [no description available] | medium | 3 | 0 | benzochromene; diterpenoid; phytocannabinoid; polyketide | cannabinoid receptor agonist; epitope; hallucinogen; metabolite; non-narcotic analgesic |
azd9272 | [no description available] | medium | 1 | 0 | | |
4-(1h-imidazol-4-ylmethyl)piperidine | [no description available] | medium | 1 | 0 | piperidines | |
clobenpropit | [no description available] | medium | 1 | 0 | imidazoles; imidothiocarbamic ester; organochlorine compound | H3-receptor antagonist; H4-receptor agonist |
dehydroepiandrosterone sulfate | [no description available] | medium | 11 | 3 | 17-oxo steroid; steroid sulfate | EC 2.7.1.33 (pantothenate kinase) inhibitor; human metabolite; mouse metabolite |
formal glycol | [no description available] | medium | 3 | 0 | cyclic acetal; dioxolane | |
rtki cpd | [no description available] | medium | 1 | 0 | | |
4-nitrophenol | [no description available] | medium | 3 | 0 | 4-nitrophenols | human xenobiotic metabolite; mouse metabolite |
nitrophenols | [no description available] | medium | 14 | 0 | | |
dibenzo-24-crown-8 | [no description available] | medium | 2 | 0 | | |
n-hydroxysuccinimide | [no description available] | medium | 2 | 0 | | |
coronopilin | [no description available] | medium | 1 | 0 | sesquiterpene lactone | |
gabapentin | [no description available] | medium | 9 | 1 | gamma-amino acid | anticonvulsant; calcium channel blocker; environmental contaminant; xenobiotic |
theobromine | [no description available] | medium | 13 | 0 | dimethylxanthine | adenosine receptor antagonist; bronchodilator agent; food component; human blood serum metabolite; mouse metabolite; plant metabolite; vasodilator agent |
3,7-dimethyl-1-propargylxanthine | [no description available] | medium | 12 | 0 | | |
enkephalin, ala(2)-mephe(4)-gly(5)- | [no description available] | medium | 3 | 0 | | |
cysteic acid | [no description available] | medium | 1 | 0 | alanine derivative; amino sulfonic acid; carboxyalkanesulfonic acid; cysteine derivative; non-proteinogenic alpha-amino acid | animal metabolite |
2-methoxyestradiol | [no description available] | medium | 3 | 0 | 17beta-hydroxy steroid; 3-hydroxy steroid | angiogenesis modulating agent; antimitotic; antineoplastic agent; human metabolite; metabolite; mouse metabolite |
orange g | [no description available] | medium | 1 | 0 | | |
flavone | [no description available] | medium | 2 | 0 | flavones | metabolite; nematicide |
savirin | [no description available] | medium | 1 | 0 | quinazolines | |
gallium | [no description available] | medium | 1 | 0 | boron group element atom | |
diethyl chlorophosphate | [no description available] | medium | 1 | 0 | | |
insulin glulisine | [no description available] | medium | 1 | 1 | | |
alectinib | [no description available] | medium | 2 | 1 | aromatic ketone; morpholines; nitrile; organic heterotetracyclic compound; piperidines | antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor |
transforming growth factor alpha | [no description available] | medium | 2 | 0 | | |
skatole | [no description available] | medium | 5 | 0 | methylindole | human metabolite; mammalian metabolite |
sinigrin | [no description available] | medium | 1 | 0 | alkenylglucosinolic acid | |
gramicidin a | [no description available] | medium | 4 | 0 | | |
glucagon-like peptide 2 | [no description available] | medium | 4 | 1 | | |
1-methylindole | [no description available] | medium | 1 | 0 | | |
helium | [no description available] | medium | 1 | 0 | monoatomic helium; noble gas atom; s-block element atom | food packaging gas |
aliskiren | [no description available] | medium | 3 | 0 | monocarboxylic acid amide; monomethoxybenzene | antihypertensive agent |
nalmefene | [no description available] | medium | 1 | 0 | morphinane alkaloid | |
triasulfuron | [no description available] | medium | 2 | 0 | 1,3,5-triazines; aromatic ether; N-sulfonylurea; organochlorine compound | agrochemical; herbicide |
halosulfuron methyl | [no description available] | medium | 1 | 0 | pyrazoles | |
salicylaldehyde isonicotinoyl hydrazone | [no description available] | medium | 1 | 0 | | |
kb r7943 | [no description available] | medium | 2 | 0 | | |
ketene | [no description available] | medium | 4 | 0 | ketene | |
ticlopidine | [no description available] | medium | 8 | 0 | monochlorobenzenes; thienopyridine | anticoagulant; fibrin modulating drug; hematologic agent; P2Y12 receptor antagonist; platelet aggregation inhibitor |
lipoxin a4 | [no description available] | medium | 3 | 0 | hydroxy polyunsaturated fatty acid; lipoxin; long-chain fatty acid | human metabolite; metabolite |
sc 58125 | [no description available] | medium | 1 | 0 | organofluorine compound; pyrazoles; sulfone | antineoplastic agent; cyclooxygenase 2 inhibitor |
6-ketoprostaglandin f1 alpha | [no description available] | medium | 14 | 0 | prostaglandins Falpha | human metabolite; mouse metabolite |
sc 560 | [no description available] | medium | 2 | 0 | aromatic ether; monochlorobenzenes; organofluorine compound; pyrazoles | angiogenesis modulating agent; antineoplastic agent; apoptosis inducer; cyclooxygenase 1 inhibitor; non-steroidal anti-inflammatory drug |
diphosphoric acid | [no description available] | medium | 1 | 0 | acyclic phosphorus acid anhydride; phosphorus oxoacid | Escherichia coli metabolite |
gliclazide | [no description available] | medium | 3 | 0 | | |
triflumizol | [no description available] | medium | 3 | 0 | | |
dibenzyldimethylammonium | [no description available] | medium | 1 | 0 | | |
2,4-dinitrotoluene | [no description available] | medium | 1 | 0 | dinitrotoluene | |
kaolinite | [no description available] | medium | 1 | 0 | aluminosilicate mineral; mixture | antidiarrhoeal drug; excipient |
clemastine | [no description available] | medium | 6 | 0 | monochlorobenzenes; N-alkylpyrrolidine | anti-allergic agent; antipruritic drug; H1-receptor antagonist; muscarinic antagonist |
alpha-aminooxy-beta-phenylpropionic acid | [no description available] | medium | 1 | 0 | | |
benzyl chloride | [no description available] | medium | 1 | 0 | benzyl chlorides | |
2-hydroxybutyric acid | [no description available] | medium | 1 | 1 | 2-hydroxy monocarboxylic acid; hydroxybutyric acid | algal metabolite; human metabolite |
epothilone a | [no description available] | medium | 4 | 0 | epothilone; epoxide | antineoplastic agent; metabolite; microtubule-stabilising agent; tubulin modulator |
dantrolene | [no description available] | medium | 1 | 0 | hydrazone; imidazolidine-2,4-dione | muscle relaxant; neuroprotective agent; ryanodine receptor antagonist |
ponatinib | [no description available] | medium | 4 | 0 | (trifluoromethyl)benzenes; acetylenic compound; benzamides; imidazopyridazine; N-methylpiperazine | antineoplastic agent; tyrosine kinase inhibitor |
oritavancin | [no description available] | medium | 1 | 0 | disaccharide derivative; glycopeptide; semisynthetic derivative | antibacterial drug; antimicrobial agent |
aluminum chloride | [no description available] | medium | 2 | 0 | aluminium coordination entity | Lewis acid |
ethyldimethylaminopropyl carbodiimide | [no description available] | medium | 4 | 0 | | |
hydrochloric acid | [no description available] | medium | 8 | 0 | chlorine molecular entity; gas molecular entity; hydrogen halide; mononuclear parent hydride | mouse metabolite |
calcitonin | [no description available] | medium | 1 | 1 | | |
peroxynitrous acid | [no description available] | medium | 5 | 0 | nitrogen oxoacid | |
2,3-diaminonaphthalene | [no description available] | medium | 5 | 0 | | |
2-naphthylamine | [no description available] | medium | 6 | 0 | naphthylamine | carcinogenic agent |
neolamellarin a | [no description available] | medium | 1 | 0 | | |
propylthiouracil | [no description available] | medium | 4 | 0 | pyrimidinethione | antidote to paracetamol poisoning; antimetabolite; antioxidant; antithyroid drug; carcinogenic agent; EC 1.14.13.39 (nitric oxide synthase) inhibitor; hormone antagonist |
mannitol | [no description available] | medium | 4 | 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 |
framycetin | [no description available] | medium | 7 | 0 | aminoglycoside | allergen; antibacterial drug; Escherichia coli metabolite |
captopril | [no description available] | medium | 2 | 0 | alkanethiol; L-proline derivative; N-acylpyrrolidine; pyrrolidinemonocarboxylic acid | antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor |
carbenoxolone sodium | [no description available] | medium | 1 | 0 | triterpenoid | |
8-(4-sulfophenyl)theophylline | [no description available] | medium | 14 | 0 | | |
indoxacarb | [no description available] | medium | 1 | 0 | methyl ester; organochlorine insecticide | voltage-gated sodium channel blocker |
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 |
acetogenins | [no description available] | medium | 2 | 0 | | |
chamuvarinin | [no description available] | medium | 2 | 0 | | |
dicyanmethane | [no description available] | medium | 1 | 0 | aliphatic nitrile; dinitrile | |
diazomethane | [no description available] | medium | 1 | 0 | diazo compound | alkylating agent; antineoplastic agent; carcinogenic agent; poison |
picrotoxin | [no description available] | medium | 9 | 0 | | |
validamycin a | [no description available] | medium | 1 | 0 | antibiotic fungicide; polyol; secondary amino compound; validamycins | antifungal agrochemical; EC 2.4.1.231 [alpha,alpha-trehalose phosphorylase (configuration-retaining)] inhibitor; EC 2.4.1.64 (alpha,alpha-trehalose phosphorylase) inhibitor; EC 3.2.1.28 (alpha,alpha-trehalase) inhibitor |
nsc 74859 | [no description available] | medium | 1 | 0 | amidobenzoic acid; monohydroxybenzoic acid; tosylate ester | STAT3 inhibitor |
dideoxyadenosine | [no description available] | medium | 2 | 0 | adenosines; purine 2',3'-dideoxyribonucleoside | EC 3.5.4.4 (adenosine deaminase) inhibitor; EC 4.6.1.1 (adenylate cyclase) inhibitor |
2',5'-dideoxyadenosine | [no description available] | medium | 2 | 0 | deoxyribonucleoside | |
sch 442416 | [no description available] | medium | 5 | 0 | triazolopyrimidines | |
8-bromoadenosine-3',5'-cyclic monophosphorothioate | [no description available] | medium | 2 | 0 | | |
4-amino-3-phenyl-1h-1,2,4-triazole-5(4h)-thione | [no description available] | medium | 1 | 0 | | |
metoclopramide | [no description available] | medium | 3 | 1 | benzamides; monochlorobenzenes; substituted aniline; tertiary amino compound | antiemetic; dopaminergic antagonist; environmental contaminant; gastrointestinal drug; xenobiotic |
sym-trinitrobenzene | [no description available] | medium | 1 | 0 | trinitrobenzene | explosive |
axitinib | [no description available] | medium | 1 | 0 | aryl sulfide; benzamides; indazoles; pyridines | antineoplastic agent; tyrosine kinase inhibitor; vascular endothelial growth factor receptor antagonist |
propylene | [no description available] | medium | 5 | 0 | alkene; gas molecular entity | refrigerant; xenobiotic |
riluzole | [no description available] | medium | 1 | 0 | benzothiazoles | |
clozapine | [no description available] | medium | 12 | 2 | 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 |
ly 379268 | [no description available] | medium | 1 | 0 | amino dicarboxylic acid; bridged compound; organic heterobicyclic compound | antipsychotic agent; anxiolytic drug; metabotropic glutamate receptor agonist; neuroprotective agent |
furfuryl alcohol | [no description available] | medium | 1 | 0 | furans; primary alcohol | Maillard reaction product |
pironetin | [no description available] | medium | 1 | 0 | aliphatic alcohol | |
lomibuvir | [no description available] | medium | 2 | 0 | thiophenecarboxylic acid | |
cyclohexanol | [no description available] | medium | 48 | 4 | cyclohexanols; secondary alcohol | solvent |
tegobuvir | [no description available] | medium | 1 | 0 | | |
hcv 796 | [no description available] | medium | 1 | 0 | | |
phytoestrogens | [no description available] | medium | 3 | 0 | | |
danazol | [no description available] | medium | 2 | 0 | 17beta-hydroxy steroid; terminal acetylenic compound | anti-estrogen; estrogen antagonist; geroprotector |
tetcyclacis | [no description available] | medium | 9 | 0 | | |
malonic acid | [no description available] | medium | 4 | 0 | alpha,omega-dicarboxylic acid | human metabolite |
bi 2536 | [no description available] | medium | 1 | 0 | | |
dinaciclib | [no description available] | medium | 1 | 0 | pyrazolopyrimidine | |
fedratinib | [no description available] | medium | 1 | 0 | sulfonamide | |
1,4-dihydropyridine | [no description available] | medium | 1 | 0 | | |
bicalutamide | [no description available] | medium | 17 | 4 | (trifluoromethyl)benzenes; monocarboxylic acid amide; monofluorobenzenes; nitrile; sulfone; tertiary alcohol | |
dichlorophenyl-bis-triazolylpropanol | [no description available] | medium | 5 | 0 | amine | |
palmitoyl coenzyme a | [no description available] | medium | 1 | 0 | 11,12-saturated fatty acyl-CoA; 3-substituted propionyl-CoA; long-chain fatty acyl-CoA; palmitoyl bioconjugate | Escherichia coli metabolite; mouse metabolite |
dicarbine | [no description available] | medium | 1 | 0 | | |
cyclic gmp | [no description available] | medium | 37 | 0 | 3',5'-cyclic purine nucleotide; guanyl ribonucleotide | Escherichia coli metabolite; human metabolite; mouse metabolite; plant metabolite; Saccharomyces cerevisiae metabolite |
4-toluenesulfonic acid | [no description available] | medium | 2 | 0 | arenesulfonic acid; toluenes | |
metallothionein | [no description available] | medium | 3 | 0 | | |
degrasyn | [no description available] | medium | 1 | 0 | | |
ferrocenium | [no description available] | medium | 1 | 0 | | |
kpt-276 | [no description available] | medium | 6 | 1 | | |
kpt-251 | [no description available] | medium | 4 | 0 | | |
n-phenyl-1h-1,2,4-triazole-3,5-diamine | [no description available] | medium | 1 | 0 | | |
ondansetron | [no description available] | medium | 4 | 0 | carbazoles | |
varenicline | [no description available] | medium | 4 | 0 | | |
pd 173074 | [no description available] | medium | 1 | 0 | aromatic amine; biaryl; dimethoxybenzene; pyridopyrimidine; tertiary amino compound; ureas | antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; fibroblast growth factor receptor antagonist |
azd4547 | [no description available] | medium | 1 | 0 | benzamides; N-arylpiperazine; pyrazoles | fibroblast growth factor receptor antagonist |
4-nitrophenylgalactoside | [no description available] | medium | 1 | 0 | beta-D-galactoside; monosaccharide derivative | affinity label |
nitrophenylgalactosides | [no description available] | medium | 1 | 0 | beta-D-galactoside; C-nitro compound | chromogenic compound |
krypton | [no description available] | medium | 2 | 0 | monoatomic krypton; noble gas atom; p-block element atom | |
dibenzo(1,4)dioxin | [no description available] | medium | 2 | 0 | dibenzodioxine; heteranthrene; mancude organic heterotricyclic parent; oxacycle; polycyclic heteroarene | |
isopropyl 4,4'-dibromobenzilate | [no description available] | medium | 2 | 0 | | |
propargite | [no description available] | medium | 1 | 0 | sulfite ester; terminal acetylenic compound | sulfite ester acaricide |
cytarabine | [no description available] | medium | 1 | 0 | GDP-fucose | |
propargyl ether | [no description available] | medium | 1 | 0 | | |
edetic acid | [no description available] | medium | 10 | 0 | ethylenediamine derivative; polyamino carboxylic acid; tetracarboxylic acid | anticoagulant; antidote; chelator; copper chelator; geroprotector |
etidronate | [no description available] | medium | 10 | 4 | 1,1-bis(phosphonic acid) | antineoplastic agent; bone density conservation agent; chelator |
kt 5720 | [no description available] | medium | 4 | 0 | carboxylic ester; gamma-lactam; hemiaminal; indolocarbazole; organic heterooctacyclic compound; semisynthetic derivative; tertiary alcohol | EC 2.7.11.11 (cAMP-dependent protein kinase) inhibitor |
4,5,6,7-tetrabromobenzimidazole | [no description available] | medium | 5 | 0 | | |
antipyrine | [no description available] | medium | 17 | 0 | pyrazolone | antipyretic; cyclooxygenase 3 inhibitor; environmental contaminant; non-narcotic analgesic; non-steroidal anti-inflammatory drug; xenobiotic |
terfenadine | [no description available] | medium | 7 | 1 | diarylmethane | |
fexofenadine | [no description available] | medium | 2 | 0 | piperidines; tertiary amine | anti-allergic agent; H1-receptor antagonist |
mefloquine | [no description available] | medium | 4 | 0 | | |
arginine vasopressin | [no description available] | medium | 3 | 0 | vasopressin | cardiovascular drug; hematologic agent; mitogen |
risedronic acid | [no description available] | medium | 8 | 4 | pyridines | |
unithiol | [no description available] | medium | 2 | 0 | | |
succimer | [no description available] | medium | 1 | 0 | dicarboxylic acid; dithiol; sulfur-containing carboxylic acid | chelator |
trientine | [no description available] | medium | 1 | 0 | polyazaalkane; tetramine | copper chelator |
butaprost | [no description available] | medium | 3 | 0 | | |
pf-04418948 | [no description available] | medium | 1 | 0 | | |
5-hydroxytryptophan | [no description available] | medium | 3 | 0 | hydroxytryptophan | human metabolite; neurotransmitter |
fluoromisonidazole | [no description available] | medium | 5 | 0 | | |
misonidazole | [no description available] | medium | 6 | 0 | | |
18f-faza | [no description available] | medium | 2 | 0 | | |
dirhodium tetraacetate | [no description available] | medium | 1 | 0 | | |
cardanol | [no description available] | medium | 1 | 0 | phenols | |
cay 10580 | [no description available] | medium | 1 | 0 | hydroxy monocarboxylic acid; pyrrolidin-2-ones; secondary alcohol | prostaglandin receptor agonist |
pd 174494 | [no description available] | medium | 1 | 0 | piperidines | |
quinoxyfen | [no description available] | medium | 1 | 0 | aromatic ether; monofluorobenzenes; organochlorine compound; quinolines | antifungal agrochemical |
4-azidophenylalanine | [no description available] | medium | 1 | 0 | | |
3,4-dihydro-2(1h)-quinolinone | [no description available] | medium | 1 | 0 | quinolines | |
pentoxifylline | [no description available] | medium | 7 | 0 | oxopurine | |
samarium | [no description available] | medium | 4 | 0 | f-block element atom; lanthanoid atom | |
squalene | [no description available] | medium | 6 | 0 | triterpene | human metabolite; mouse metabolite; plant metabolite; Saccharomyces cerevisiae metabolite |
sq 109 | [no description available] | medium | 1 | 0 | | |
metribolone | [no description available] | medium | 2 | 0 | 17beta-hydroxy steroid; 3-oxo steroid; anabolic androgenic steroid | androgen |
3,4,6-tri-o-acetylglucal | [no description available] | medium | 3 | 0 | | |
piperic acid | [no description available] | medium | 1 | 0 | alpha,beta-unsaturated monocarboxylic acid; benzodioxoles | plant metabolite |
dithianone | [no description available] | medium | 1 | 0 | dinitrile; naphthodithiin; p-quinones | antifungal agrochemical |
cupric hydroxide | [no description available] | medium | 1 | 0 | organic molecular entity | |
phenylacetaldehyde | [no description available] | medium | 1 | 0 | alpha-CH2-containing aldehyde; phenylacetaldehydes | Escherichia coli metabolite; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite |
diethylurea | [no description available] | medium | 1 | 0 | | |
acridone | [no description available] | medium | 1 | 0 | acridines; cyclic ketone | |
1,4-dihydroquinoline | [no description available] | medium | 2 | 0 | | |
diethylnitrosamine | [no description available] | medium | 3 | 0 | nitrosamine | carcinogenic agent; hepatotoxic agent; mutagen |
etodolac | [no description available] | medium | 2 | 0 | monocarboxylic acid; organic heterotricyclic compound | antipyretic; cyclooxygenase 2 inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug |
trilostane | [no description available] | medium | 1 | 0 | 17beta-hydroxy steroid; 3-hydroxy steroid; androstanoid; epoxy steroid; nitrile | abortifacient; antineoplastic agent; EC 1.1.1.210 [3beta(or 20alpha)-hydroxysteroid dehydrogenase] inhibitor |
monocrotophos | [no description available] | medium | 2 | 0 | alkenyl phosphate; dialkyl phosphate; monocarboxylic acid amide; organophosphate insecticide | acaricide; agrochemical; avicide; EC 1.4.3.4 (monoamine oxidase) inhibitor; EC 3.1.1.7 (acetylcholinesterase) inhibitor; EC 3.1.1.8 (cholinesterase) inhibitor |
nickel sulfate | [no description available] | medium | 1 | 0 | metal sulfate | allergen |
benzyl isothiocyanate | [no description available] | medium | 1 | 0 | benzenes; isothiocyanate | antibacterial drug |
1-o-hexadecyl-2-n-methylcarbamol -sn-glycerol-3-phosphocholine | [no description available] | medium | 4 | 0 | | |
guanosine triphosphate | [no description available] | medium | 12 | 0 | guanosine 5'-phosphate; purine ribonucleoside 5'-triphosphate | Escherichia coli metabolite; mouse metabolite; uncoupling protein inhibitor |
gamma2-msh | [no description available] | medium | 2 | 0 | | |
benzaldehyde | [no description available] | medium | 5 | 0 | benzaldehydes | EC 3.1.1.3 (triacylglycerol lipase) inhibitor; EC 3.5.5.1 (nitrilase) inhibitor; flavouring agent; fragrance; odorant receptor agonist; plant metabolite |
hexylglutathione | [no description available] | medium | 1 | 0 | S-substituted glutathione | |
leukotriene c4 | [no description available] | medium | 2 | 0 | leukotriene | bronchoconstrictor agent; human metabolite; mouse metabolite |
montelukast | [no description available] | medium | 3 | 0 | aliphatic sulfide; monocarboxylic acid; quinolines | anti-arrhythmia drug; anti-asthmatic drug; leukotriene antagonist |
leukotriene d4 | [no description available] | medium | 4 | 0 | dipeptide; leukotriene; organic sulfide | bronchoconstrictor agent; human metabolite; mouse metabolite |
n-acetylneuraminic acid | [no description available] | medium | 6 | 0 | N-acetylneuraminic acids | antioxidant; bacterial metabolite; EC 3.2.1.18 (exo-alpha-sialidase) inhibitor; human metabolite; mouse metabolite |
homoserine lactone | [no description available] | medium | 1 | 0 | ammonium ion derivative; organic cation | |
sb 242084 | [no description available] | medium | 1 | 0 | | |
2,3-bis(4-hydroxyphenyl)-propionitrile | [no description available] | medium | 4 | 0 | nitrile; phenols | estrogen receptor agonist |
mdl 100907 | [no description available] | medium | 4 | 0 | | |
phosgene | [no description available] | medium | 1 | 0 | acyl chloride | |
bis(trichloromethyl) carbonate | [no description available] | medium | 1 | 0 | | |
vuf 2274 | [no description available] | medium | 1 | 0 | | |
2-(4-morpholinyl)-8-phenyl-4h-1-benzopyran-4-one | [no description available] | medium | 5 | 0 | chromones; morpholines; organochlorine compound | autophagy inhibitor; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; geroprotector |
tryptamine | [no description available] | medium | 3 | 0 | aminoalkylindole; aralkylamino compound; indole alkaloid; tryptamines | human metabolite; mouse metabolite; plant metabolite |
4-amino-5-(pyridin-4-yl)-4h-1,2,4-triazole-3-thiol | [no description available] | medium | 1 | 0 | | |
ferrous sulfate | [no description available] | medium | 4 | 0 | iron molecular entity; metal sulfate | reducing agent |
zidovudine triphosphate | [no description available] | medium | 1 | 0 | | |
th 302 | [no description available] | medium | 1 | 0 | | |
leptin | [no description available] | medium | 8 | 2 | | |
beta-thujone | [no description available] | medium | 1 | 0 | beta-thujone | |
terephthalic acid | [no description available] | medium | 1 | 0 | benzenedicarboxylic acid | |
picric acid | [no description available] | medium | 1 | 0 | C-nitro compound | antiseptic drug; explosive; fixative |
benzosuberone | [no description available] | medium | 2 | 0 | | |
porphyrin a | [no description available] | medium | 1 | 0 | | |
ziconotide | [no description available] | medium | 3 | 0 | | |
5-(3-chloro-4-fluorophenyl)-3-methyl-3-(pyrimidin-5-ylmethyl)-1-(1h-1,2,4-triazol-3-yl)-1,3-dihydro-2h-indol-2-one | [no description available] | medium | 5 | 0 | | |
arl-67156 | [no description available] | medium | 4 | 0 | | |
diethylzinc | [no description available] | medium | 1 | 0 | | |
tropicamide | [no description available] | medium | 19 | 11 | acetamides | |
adenophostin a | [no description available] | medium | 1 | 0 | disaccharide phosphate | |
dihydrokainate | [no description available] | medium | 2 | 0 | dicarboxylic acid | |
hexafluoroisopropanol | [no description available] | medium | 1 | 0 | organofluorine compound; secondary alcohol | drug metabolite |
ethyl acetate | [no description available] | medium | 5 | 0 | acetate ester; ethyl ester; volatile organic compound | EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor; metabolite; polar aprotic solvent; Saccharomyces cerevisiae metabolite |
fluvoxamine | [no description available] | medium | 13 | 3 | (trifluoromethyl)benzenes; 5-methoxyvalerophenone O-(2-aminoethyl)oxime | antidepressant; anxiolytic drug; serotonin uptake inhibitor |
prazosin | [no description available] | medium | 4 | 0 | aromatic ether; furans; monocarboxylic acid amide; piperazines; quinazolines | alpha-adrenergic antagonist; antihypertensive agent; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor |
gadolinium chloride | [no description available] | medium | 3 | 0 | gadolinium coordination entity | TRP channel blocker |
modafinil | [no description available] | medium | 2 | 0 | monocarboxylic acid amide; sulfoxide | |
carboxin | [no description available] | medium | 1 | 0 | anilide fungicide; anilide; enamide; organosulfur heterocyclic compound; oxacycle; secondary carboxamide | antifungal agrochemical; EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor |
pifithrin | [no description available] | medium | 1 | 0 | aromatic ketone | |
alprazolam | [no description available] | medium | 15 | 6 | organochlorine compound; triazolobenzodiazepine | anticonvulsant; anxiolytic drug; GABA agonist; muscle relaxant; sedative; xenobiotic |
acetyl coenzyme a | [no description available] | medium | 2 | 0 | acyl-CoA | acyl donor; coenzyme; effector; fundamental metabolite |
scopolamine hydrobromide | [no description available] | medium | 7 | 0 | | |
testosterone acetate | [no description available] | medium | 1 | 0 | 3-oxo-Delta(4) steroid; androstanoid; sterol ester | human metabolite |
adamantyl isothiocyanate | [no description available] | medium | 1 | 0 | | |
potassium iodide | [no description available] | medium | 3 | 0 | potassium salt | expectorant; radical scavenger |
sorbitol | [no description available] | medium | 6 | 1 | glucitol | cathartic; Escherichia coli metabolite; food humectant; human metabolite; laxative; metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite; sweetening agent |
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 |
musk | [no description available] | medium | 2 | 0 | macrolide | |
carnosol | [no description available] | medium | 1 | 0 | diterpenoid | |
salvin | [no description available] | medium | 1 | 0 | abietane diterpenoid; carbotricyclic compound; catechols; monocarboxylic acid | angiogenesis modulating agent; anti-inflammatory agent; antineoplastic agent; antioxidant; apoptosis inducer; food preservative; HIV protease inhibitor; plant metabolite |
4-hydroxycoumarin | [no description available] | medium | 1 | 0 | hydroxycoumarin | |
hki 272 | [no description available] | medium | 2 | 0 | nitrile; quinolines | antineoplastic agent; tyrosine kinase inhibitor |
gsk 1070916 | [no description available] | medium | 1 | 0 | pyrazoles; ring assembly | |
1-(ethan-1-ol)-2-methyl-3-hydroxypyridin-4-one | [no description available] | medium | 1 | 0 | | |
artemisinin | [no description available] | medium | 3 | 0 | organic peroxide; sesquiterpene lactone | antimalarial; plant metabolite |
phthalimidine | [no description available] | medium | 2 | 0 | gamma-lactam; isoindoles | |
selenourea | [no description available] | medium | 1 | 0 | | |
phosphorylethanolamine | [no description available] | medium | 1 | 0 | phosphoethanolamine; primary amino compound | algal metabolite; human metabolite; mouse metabolite |
l 706000 | [no description available] | medium | 1 | 0 | | |
rhodanine | [no description available] | medium | 2 | 0 | thiazolidinone | |
bicuculline | [no description available] | medium | 15 | 0 | benzylisoquinoline alkaloid; isoquinoline alkaloid; isoquinolines | agrochemical; central nervous system stimulant; GABA-gated chloride channel antagonist; GABAA receptor antagonist; neurotoxin |
irganox 3114 | [no description available] | medium | 1 | 0 | | |
uridine triphosphate | [no description available] | medium | 4 | 0 | pyrimidine ribonucleoside 5'-triphosphate; uridine 5'-phosphate | Escherichia coli metabolite; mouse metabolite |
fadrozole | [no description available] | medium | 37 | 2 | imidazopyridine | |
azidopyrimidine | [no description available] | medium | 1 | 0 | | |
8-azidoadenosine 5'-triphosphate | [no description available] | medium | 1 | 0 | | |
pyridaben | [no description available] | medium | 4 | 0 | organochlorine acaricide; organochlorine insecticide; pyridazinone | mitochondrial NADH:ubiquinone reductase inhibitor |
1-palmitoyl-2-oleoylphosphatidylcholine | [no description available] | medium | 1 | 0 | | |
pomalidomide | [no description available] | medium | 1 | 0 | aromatic amine; dicarboximide; isoindoles; piperidones | angiogenesis inhibitor; antineoplastic agent; immunomodulator |
sivelestat | [no description available] | medium | 1 | 0 | N-acylglycine; pivalate ester | |
ulipristal acetate | [no description available] | medium | 1 | 0 | 20-oxo steroid; 3-oxo-Delta(4) steroid; acetate ester; steroid ester; tertiary amino compound | contraceptive drug; progesterone receptor modulator; progestin |
imiquimod | [no description available] | medium | 1 | 0 | imidazoquinoline | antineoplastic agent; interferon inducer |
AMG-208 | [no description available] | medium | 1 | 1 | aromatic ether; quinolines; triazolopyridazine | antineoplastic agent; c-Met tyrosine kinase inhibitor |
apalutamide | [no description available] | medium | 1 | 0 | | |
3beta-hydroxy-17-(1h-benzimidazole-1-yl)androsta-5,16-diene | [no description available] | medium | 2 | 0 | 3-hydroxy steroid | androgen |
thiohydantoins | [no description available] | medium | 1 | 0 | | |
vrx-480773 | [no description available] | medium | 3 | 0 | | |
acetanilide | [no description available] | medium | 1 | 0 | acetamides; anilide | analgesic |
kynurenic acid | [no description available] | medium | 1 | 0 | monohydroxyquinoline; quinolinemonocarboxylic acid | G-protein-coupled receptor agonist; human metabolite; neuroprotective agent; nicotinic antagonist; NMDA receptor antagonist; Saccharomyces cerevisiae metabolite |
7-chlorokynurenic acid | [no description available] | medium | 1 | 0 | organochlorine compound; quinolinemonocarboxylic acid | neuroprotective agent; NMDA receptor antagonist |
artesunic acid | [no description available] | medium | 1 | 0 | | |
cytosine | [no description available] | medium | 6 | 0 | aminopyrimidine; pyrimidine nucleobase; pyrimidone | Escherichia coli metabolite; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite |
topramezone | [no description available] | medium | 1 | 0 | | |
cloquintocet-mexyl | [no description available] | medium | 2 | 0 | aromatic ether; carboxylic ester; organochlorine compound; quinolines | |
taprostene | [no description available] | medium | 1 | 0 | benzoic acids | |
citalopram | [no description available] | medium | 11 | 1 | 2-benzofurans; cyclic ether; nitrile; organofluorine compound; tertiary amino compound | |
bms 387032 | [no description available] | medium | 1 | 0 | 1,3-oxazoles; 1,3-thiazoles; organic sulfide; piperidinecarboxamide; secondary carboxamide | angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor |
methylguanidine | [no description available] | medium | 1 | 0 | guanidines | EC 1.14.13.39 (nitric oxide synthase) inhibitor; metabolite; uremic toxin |
indican | [no description available] | medium | 1 | 0 | beta-D-glucoside; exopolysaccharide; indolyl carbohydrate | |
2,3-bis(2-methoxy-4-nitro-5-sulfophenyl)-5-((phenylamino)carbonyl)-2h-tetrazolium hydroxide | [no description available] | medium | 13 | 0 | | |
cenicriviroc | [no description available] | medium | 2 | 0 | aromatic ether; benzazocine; diether; imidazoles; secondary carboxamide; sulfoxide | anti-HIV agent; anti-inflammatory agent; antirheumatic drug; chemokine receptor 2 antagonist; chemokine receptor 5 antagonist |
iodoacetic acid | [no description available] | medium | 1 | 0 | haloacetic acid; organoiodine compound | alkylating agent |
stearic acid | [no description available] | medium | 3 | 0 | long-chain fatty acid; saturated fatty acid; straight-chain saturated fatty acid | algal metabolite; Daphnia magna metabolite; human metabolite; plant metabolite |
lithospermic acid | [no description available] | medium | 1 | 0 | | |
fluorescein | [no description available] | medium | 9 | 2 | 2-benzofurans; gamma-lactone; organic heteropentacyclic compound; oxaspiro compound; polyphenol; xanthene dye | fluorescent dye; radioopaque medium |
kn 93 | [no description available] | medium | 2 | 0 | monochlorobenzenes; monomethoxybenzene; primary alcohol; sulfonamide; tertiary amino compound | EC 2.7.11.17 (Ca(2+)/calmodulin-dependent protein kinase) inhibitor; geroprotector |
3-mercapto-3,3-cyclopentamethylenepropionic acid | [no description available] | medium | 1 | 0 | | |
1,2-benzisoxazole | [no description available] | medium | 1 | 0 | 1,2-benzoxazoles; mancude organic heterobicyclic parent | |
alpha-chymotrypsin | [no description available] | medium | 5 | 0 | | |
aluminum sulfate | [no description available] | medium | 1 | 0 | aluminium sulfate | |
furan | [no description available] | medium | 6 | 0 | furans; mancude organic heteromonocyclic parent; monocyclic heteroarene | carcinogenic agent; hepatotoxic agent; Maillard reaction product |
neurotensin | [no description available] | medium | 2 | 0 | peptide hormone | human metabolite; mitogen; neurotransmitter; vulnerary |
neurotensin (8-13) | [no description available] | medium | 1 | 0 | | |
berberine | [no description available] | medium | 4 | 1 | 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 |
peramivir | [no description available] | medium | 1 | 0 | | |
olodaterol | [no description available] | medium | 1 | 0 | aromatic ether; benzoxazine; phenols; secondary alcohol; secondary amino compound | beta-adrenergic agonist; bronchodilator agent |
edoxaban | [no description available] | medium | 2 | 0 | chloropyridine; monocarboxylic acid amide; tertiary amino compound; thiazolopyridine | anticoagulant; EC 3.4.21.6 (coagulation factor Xa) inhibitor; platelet aggregation inhibitor |
zearalenone | [no description available] | medium | 2 | 0 | macrolide; resorcinols | fungal metabolite; mycoestrogen |
cetrorelix | [no description available] | medium | 9 | 5 | oligopeptide | antineoplastic agent; GnRH antagonist |
4,5-diaminofluorescein | [no description available] | medium | 2 | 0 | | |
sirtinol | [no description available] | medium | 2 | 0 | aldimine; benzamides; naphthols | anti-inflammatory agent; EC 3.5.1.98 (histone deacetylase) inhibitor; Sir2 inhibitor |
amantadine | [no description available] | medium | 3 | 0 | adamantanes; primary aliphatic amine | analgesic; antiparkinson drug; antiviral drug; dopaminergic agent; NMDA receptor antagonist; non-narcotic analgesic |
sanggenone c | [no description available] | medium | 1 | 0 | | |
sifuvirtide | [no description available] | medium | 1 | 0 | | |
melanotan-ii | [no description available] | medium | 2 | 0 | organic molecular entity | |
efavirenz, emtricitabine, tenofovir disoproxil fumarate drug combination | [no description available] | medium | 1 | 0 | | |
tetrabutylammonium | [no description available] | medium | 3 | 0 | quaternary ammonium ion | |
bikinin | [no description available] | medium | 1 | 0 | | |
acrylic acid | [no description available] | medium | 3 | 0 | alpha,beta-unsaturated monocarboxylic acid | metabolite |
apigenin | [no description available] | medium | 6 | 0 | trihydroxyflavone | antineoplastic agent; metabolite |
ro 32-0432 | [no description available] | medium | 2 | 0 | | |
meptyldinocap | [no description available] | medium | 1 | 0 | C-nitro compound; enoate ester | |
salmeterol xinafoate | [no description available] | medium | 2 | 0 | naphthoic acid | |
n-acetylaspartic acid | [no description available] | medium | 1 | 0 | N-acetyl-L-amino acid; N-acyl-L-aspartic acid | antioxidant; human metabolite; mouse metabolite; nutraceutical; rat metabolite |
creatine | [no description available] | medium | 4 | 1 | glycine derivative; guanidines; zwitterion | geroprotector; human metabolite; mouse metabolite; neuroprotective agent; nutraceutical |
xl765 | [no description available] | medium | 1 | 1 | aromatic amine; aromatic ether; benzamides; quinoxaline derivative; sulfonamide | antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; mTOR inhibitor |
gdc-0973 | [no description available] | medium | 1 | 0 | aromatic amine; difluorobenzene; N-acylazetidine; organoiodine compound; piperidines; secondary amino compound; tertiary alcohol | antineoplastic agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor |
rimorphin | [no description available] | medium | 1 | 0 | | |
dynorphins | [no description available] | medium | 3 | 0 | | |
1,2-dioleoyloxy-3-(trimethylammonium)propane | [no description available] | medium | 1 | 0 | | |
6-aminophenanthridine | [no description available] | medium | 1 | 0 | | |
diacetylfluorescein | [no description available] | medium | 1 | 0 | | |
oxyma | [no description available] | medium | 4 | 0 | | |
leptomycin b | [no description available] | medium | 3 | 0 | | |
remifentanil | [no description available] | medium | 1 | 0 | alpha-amino acid ester; anilide; monocarboxylic acid amide; piperidinecarboxylate ester | intravenous anaesthetic; mu-opioid receptor agonist; opioid analgesic; sedative |
7-hydroxyflavone | [no description available] | medium | 1 | 0 | hydroxyflavonoid | |
e-z cinnamic acid | [no description available] | medium | 1 | 0 | cinnamic acid | plant metabolite |
ver 155008 | [no description available] | medium | 1 | 0 | purine nucleoside | |
defibrotide | [no description available] | medium | 4 | 0 | | |
procyanidin | [no description available] | medium | 1 | 0 | proanthocyanidin | |
perovskite | [no description available] | medium | 1 | 0 | | |
thiazolyl blue | [no description available] | medium | 7 | 0 | organic bromide salt | colorimetric reagent; dye |
guanylyl imidodiphosphate | [no description available] | medium | 2 | 0 | nucleoside triphosphate analogue | |
ranitidine | [no description available] | medium | 20 | 3 | C-nitro compound; furans; organic sulfide; tertiary amino compound | anti-ulcer drug; drug allergen; environmental contaminant; H2-receptor antagonist; xenobiotic |
dipyridamole | [no description available] | medium | 11 | 0 | piperidines; pyrimidopyrimidine; tertiary amino compound; tetrol | adenosine phosphodiesterase inhibitor; EC 3.5.4.4 (adenosine deaminase) inhibitor; platelet aggregation inhibitor; vasodilator agent |
mucidin | [no description available] | medium | 1 | 0 | enoate ester; enol ether | antifungal agent; fungal metabolite |
wnt-c59 | [no description available] | medium | 1 | 0 | | |
lgk974 | [no description available] | medium | 1 | 0 | bipyridines; pyrazines; pyridines; secondary carboxamide | Wnt signalling inhibitor |
peroxymonosulfate | [no description available] | medium | 1 | 0 | sulfur oxide; sulfur oxoanion | |
1,2,5,8-tetrahydroxy anthraquinone | [no description available] | medium | 2 | 0 | tetrahydroxyanthraquinone | EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor |
isotretinoin | [no description available] | medium | 2 | 0 | retinoic acid | antineoplastic agent; keratolytic drug; teratogenic agent |
tenuigenin | [no description available] | medium | 1 | 0 | 12alpha-hydroxy steroid | |
verdinexor | [no description available] | medium | 2 | 0 | | |
ml 7 | [no description available] | medium | 1 | 0 | N-sulfonyldiazepane; organoiodine compound | EC 2.7.11.18 (myosin-light-chain kinase) inhibitor |
fumagillin | [no description available] | medium | 2 | 0 | antibiotic antifungal drug; carboxylic ester; dicarboxylic acid monoester; meroterpenoid; organooxygen heterocyclic antibiotic; spiro-epoxide | angiogenesis inhibitor; antibacterial drug; antimicrobial agent; antiprotozoal drug; fungal metabolite; methionine aminopeptidase 2 inhibitor |
cabergoline | [no description available] | medium | 3 | 2 | N-acylurea | antineoplastic agent; antiparkinson drug; dopamine agonist |
ergoline | [no description available] | medium | 7 | 2 | diamine; ergoline alkaloid; indole alkaloid fundamental parent; indole alkaloid; organic heterotetracyclic compound | |
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 |
chlortoluron | [no description available] | medium | 4 | 0 | monochlorobenzenes; phenylureas | agrochemical; environmental contaminant; herbicide; xenobiotic |
6-methyl-2-(phenylethynyl)pyridine | [no description available] | medium | 4 | 0 | acetylenic compound; methylpyridines | anxiolytic drug; metabotropic glutamate receptor antagonist |
3-chloro-5-(6-(5-fluoropyridin-2-yl)pyrimidin-4-yl)benzonitrile | [no description available] | medium | 1 | 0 | | |
lycorine | [no description available] | medium | 1 | 0 | indolizidine alkaloid | anticoronaviral agent; antimalarial; plant metabolite; protein synthesis inhibitor |
potassium hydroxide | [no description available] | medium | 1 | 1 | alkali metal hydroxide | |
chaetocin | [no description available] | medium | 1 | 0 | | |
cephalothin | [no description available] | medium | 2 | 0 | azabicycloalkene; beta-lactam antibiotic allergen; carboxylic acid; cephalosporin; semisynthetic derivative; thiophenes | antibacterial drug; antimicrobial agent |
oxybenzone | [no description available] | medium | 2 | 0 | hydroxybenzophenone; monomethoxybenzene | dermatologic drug; environmental contaminant; protective agent; ultraviolet filter; xenobiotic |
4-chlorobenzoic acid | [no description available] | medium | 1 | 0 | monochlorobenzoic acid | bacterial xenobiotic metabolite |
pregnenolone | [no description available] | medium | 5 | 0 | 20-oxo steroid; 3beta-hydroxy-Delta(5)-steroid; C21-steroid | human metabolite; mouse metabolite |
7-ethoxycoumarin | [no description available] | medium | 3 | 0 | aromatic ether; coumarins | |
(1,2-bis(1,2-benzisoselenazolone-3(2h)-ketone))ethane | [no description available] | medium | 1 | 0 | | |
psb603 | [no description available] | medium | 2 | 0 | | |
bms-790052 | [no description available] | medium | 2 | 0 | biphenyls; carbamate ester; carboxamide; imidazoles; valine derivative | antiviral drug; nonstructural protein 5A inhibitor |
n,n-carbonyldiimidazole | [no description available] | medium | 1 | 0 | | |
risperidone | [no description available] | medium | 4 | 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 |
bupropion | [no description available] | medium | 29 | 2 | aromatic ketone; monochlorobenzenes; secondary amino compound | antidepressant; environmental contaminant; xenobiotic |
mianserin | [no description available] | medium | 29 | 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 |
efonidipine | [no description available] | medium | 1 | 0 | C-nitro compound; carboxylic ester; dihydropyridine; tertiary amino compound | |
phytosphingosine | [no description available] | medium | 1 | 0 | amino alcohol; sphingoid; triol | mouse metabolite; Saccharomyces cerevisiae metabolite |
terbufos | [no description available] | medium | 1 | 0 | organic thiophosphate; organosulfur compound; organothiophosphate insecticide | agrochemical; EC 3.1.1.7 (acetylcholinesterase) inhibitor; nematicide |
2-cyano-n-((ethylamino)carbonyl)-2-(methoxyimino)acetamide | [no description available] | medium | 3 | 0 | | |
acrolein | [no description available] | medium | 2 | 0 | enal | herbicide; human xenobiotic metabolite; toxin |
cinnamaldehyde | [no description available] | medium | 2 | 0 | 3-phenylprop-2-enal; cinnamaldehydes | antifungal agent; EC 4.3.1.24 (phenylalanine ammonia-lyase) inhibitor; flavouring agent; hypoglycemic agent; plant metabolite; sensitiser; vasodilator agent |
lysophosphatidic acid | [no description available] | medium | 1 | 0 | 1-acyl-sn-glycerol 3-phosphate | |
promethazine | [no description available] | medium | 2 | 0 | phenothiazines; tertiary amine | anti-allergic agent; anticoronaviral agent; antiemetic; antipruritic drug; H1-receptor antagonist; local anaesthetic; sedative |
indole-2-carboxylic acid | [no description available] | medium | 1 | 0 | indolyl carboxylic acid | |
cloprostenol | [no description available] | medium | 1 | 0 | prostanoid | |
bemotrizinol | [no description available] | medium | 1 | 0 | methoxybenzenes | |
fusidic acid | [no description available] | medium | 2 | 0 | monoterpenoid | |
cetyltrimethylammonium ion | [no description available] | medium | 2 | 0 | quaternary ammonium ion | |
4-(3-isothiocyanatopyrrolidin-1-yl)-7-(n,n-dimethylaminosulfonyl)-2,1,3-benzoxadiazole | [no description available] | medium | 1 | 0 | | |
liranaftate | [no description available] | medium | 1 | 0 | tetralins | |
vu0409106 | [no description available] | medium | 1 | 0 | | |
mk-0524 | [no description available] | medium | 1 | 0 | indolyl carboxylic acid | |
carmustine | [no description available] | medium | 2 | 0 | N-nitrosoureas; organochlorine compound | alkylating agent; antineoplastic agent |
ivabradine | [no description available] | medium | 1 | 0 | aromatic ether; benzazepine; carbobicyclic compound; tertiary amino compound | cardiotonic drug |
valsartan | [no description available] | medium | 1 | 0 | biphenylyltetrazole; monocarboxylic acid amide; monocarboxylic acid | angiotensin receptor antagonist; antihypertensive agent; environmental contaminant; xenobiotic |
naloxegol | [no description available] | medium | 1 | 0 | aromatic ether; organic heteropentacyclic compound; phenols; polyether; tertiary alcohol | cathartic; mu-opioid receptor antagonist |
methapyrilene | [no description available] | medium | 2 | 0 | ethylenediamine derivative | anti-allergic agent; carcinogenic agent; H1-receptor antagonist; sedative |
sb674042 | [no description available] | medium | 1 | 0 | | |
prolinamide | [no description available] | medium | 1 | 0 | amino acid amide; L-proline derivative; pyrrolidinecarboxamide | |
3-n-butylphthalide | [no description available] | medium | 1 | 0 | benzofurans | |
gma-edma | [no description available] | medium | 1 | 0 | | |
mandelic acid | [no description available] | medium | 2 | 0 | 2-hydroxy monocarboxylic acid; benzenes | antibacterial agent; human xenobiotic metabolite |
ethylene dimethacrylate | [no description available] | medium | 3 | 0 | enoate ester | allergen; cross-linking reagent; polymerisation monomer |
17-dihydroexemestane | [no description available] | medium | 1 | 0 | | |
phenylglyoxal | [no description available] | medium | 1 | 0 | phenylacetaldehydes | |
gs-9669 | [no description available] | medium | 2 | 1 | | |
ethyl cellulose | [no description available] | medium | 1 | 0 | glycoside | |
ethidium | [no description available] | medium | 3 | 0 | phenanthridines | fluorochrome; intercalator |
oleylamide | [no description available] | medium | 1 | 0 | primary fatty amide | human metabolite; plant metabolite |
fenchlorazole-ethyl | [no description available] | medium | 6 | 0 | dichlorobenzene | |
dichlormid | [no description available] | medium | 1 | 0 | tertiary carboxamide | |
citrulline | [no description available] | medium | 3 | 0 | amino acid zwitterion; citrulline | Daphnia magna metabolite; EC 1.14.13.39 (nitric oxide synthase) inhibitor; Escherichia coli metabolite; human metabolite; micronutrient; mouse metabolite; nutraceutical; plant metabolite; protective agent; Saccharomyces cerevisiae metabolite |
clodronic acid | [no description available] | medium | 4 | 0 | 1,1-bis(phosphonic acid); one-carbon compound; organochlorine compound | antineoplastic agent; bone density conservation agent |
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 |
lesogaberan | [no description available] | medium | 1 | 0 | | |
arbaclofen placarbil | [no description available] | medium | 1 | 0 | | |
bucillamine | [no description available] | medium | 1 | 0 | organic molecular entity | |
mepazine | [no description available] | medium | 1 | 0 | phenothiazines | |
ex 527 | [no description available] | medium | 1 | 0 | carbazoles; monocarboxylic acid amide; organochlorine compound | |
pf-06687252 | [no description available] | medium | 1 | 0 | azabicycloalkane; enone; phenols; pyridines | |
amyloid beta-peptides | [no description available] | medium | 2 | 0 | | |
venlafaxine hydrochloride | [no description available] | medium | 44 | 4 | hydrochloride | |
sertraline | [no description available] | medium | 21 | 6 | dichlorobenzene; secondary amino compound; tetralins | antidepressant; serotonin uptake inhibitor |
safingol | [no description available] | medium | 1 | 0 | amino alcohol | |
lcl161 | [no description available] | medium | 1 | 0 | 1,3-thiazoles; aromatic ketone; L-alanine derivative; monofluorobenzenes; N-acylpyrrolidine | antineoplastic agent; apoptosis inducer |
gdc-0152 | [no description available] | medium | 2 | 0 | | |
dabigatran | [no description available] | medium | 1 | 0 | aromatic amide; benzimidazoles; beta-alanine derivative; carboxamidine; pyridines | anticoagulant; EC 1.10.99.2 [ribosyldihydronicotinamide dehydrogenase (quinone)] inhibitor; EC 3.4.21.5 (thrombin) inhibitor |
eluxadoline | [no description available] | medium | 1 | 0 | amino acid amide; benzamides; imidazoles; L-phenylalanine derivative; methoxybenzoic acid | delta-opioid receptor antagonist; gastrointestinal drug; kappa-opioid receptor agonist; mu-opioid receptor agonist |
ethylnitrosourea | [no description available] | medium | 1 | 0 | N-nitrosoureas | alkylating agent; carcinogenic agent; genotoxin; mutagen |
pateamine a | [no description available] | medium | 1 | 0 | 1,3-thiazoles; macrodiolide; olefinic compound; primary amino compound; tertiary amino compound | antineoplastic agent; antiviral agent; eukaryotic initiation factor 4F inhibitor; marine metabolite |
santonin | [no description available] | medium | 2 | 0 | botanical anti-fungal agent; santonin | plant metabolite |
fructans | [no description available] | medium | 2 | 0 | | |
phenylalanine methyl ester | [no description available] | medium | 1 | 0 | alpha-amino acid ester; L-phenylalanine derivative | |
l-phenylalanine ethylester | [no description available] | medium | 1 | 0 | | |
dextromethorphan | [no description available] | medium | 3 | 2 | 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 |
flibanserin | [no description available] | medium | 2 | 0 | benzimidazoles; N-alkylpiperazine; N-arylpiperazine; organofluorine compound | antidepressant; serotonergic agonist; serotonergic antagonist |
brexpiprazole | [no description available] | medium | 1 | 0 | N-arylpiperazine | |
4-vinyl-1-cyclohexene dioxide | [no description available] | medium | 2 | 0 | epoxide | carcinogenic agent |
dichlorvos | [no description available] | medium | 1 | 0 | alkenyl phosphate; dialkyl phosphate; organochlorine acaricide; organophosphate insecticide | anthelminthic drug; antibacterial agent; antifungal agent; EC 3.1.1.7 (acetylcholinesterase) inhibitor; EC 3.1.1.8 (cholinesterase) inhibitor |
malaoxon | [no description available] | medium | 1 | 0 | diester; ethyl ester; organic thiophosphate | |
duloxetine hydrochloride | [no description available] | medium | 3 | 0 | duloxetine hydrochloride | antidepressant |
nortriptyline | [no description available] | medium | 2 | 0 | organic tricyclic compound; secondary amine | adrenergic uptake inhibitor; analgesic; antidepressant; antineoplastic agent; apoptosis inducer; drug metabolite |
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 |
desipramine | [no description available] | medium | 11 | 2 | 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 |
nitrofurazone | [no description available] | medium | 2 | 0 | | |
2-phenylquinoline | [no description available] | medium | 1 | 0 | | |
diphenyl | [no description available] | medium | 3 | 0 | aromatic fungicide; benzenes; biphenyls | antifungal agrochemical; antimicrobial food preservative |
sodium dodecyl sulfate | [no description available] | medium | 4 | 0 | organic sodium salt | detergent; protein denaturant |
8-cyclopentyl-1,3-dimethylxanthine | [no description available] | medium | 22 | 0 | oxopurine | |
quinone | [no description available] | medium | 4 | 0 | 1,4-benzoquinones | cofactor; human xenobiotic metabolite; mouse metabolite |
5,6-epoxycholesterol | [no description available] | medium | 1 | 0 | | |
GDC-0623 | [no description available] | medium | 1 | 0 | hydroxamic acid ester; imidazopyridine; monofluorobenzenes; organoiodine compound; primary alcohol; secondary amino compound; substituted aniline | antineoplastic agent; apoptosis inducer; EC 2.7.12.2 (mitogen-activated protein kinase kinase) inhibitor |
4-bromoaniline | [no description available] | medium | 1 | 0 | | |
alpha-asarone | [no description available] | medium | 1 | 0 | asarone | anticonvulsant; GABA modulator |
opc-67683 | [no description available] | medium | 1 | 0 | piperidines | |
4-(methylnitrosamino)-1-(3-pyridyl)-1-butan-1-ol | [no description available] | medium | 1 | 0 | nitrosamine; pyridines; secondary alcohol | biomarker; carcinogenic agent; human urinary metabolite |
jnj38877605 | [no description available] | medium | 2 | 0 | quinolines | |
perylene | [no description available] | medium | 2 | 0 | ortho- and peri-fused polycyclic arene; perylenes | |
thioinosine | [no description available] | medium | 7 | 0 | | |
4-nitrobenzylthioinosine | [no description available] | medium | 7 | 0 | purine nucleoside | |
alpha,beta-methyleneadenosine 5'-triphosphate | [no description available] | medium | 4 | 0 | nucleoside triphosphate analogue | |
adenosine 5'-o-(3-thiotriphosphate) | [no description available] | medium | 4 | 0 | nucleoside triphosphate analogue | |
gamma-valerolactone | [no description available] | medium | 1 | 0 | butan-4-olide | flavouring agent; human xenobiotic metabolite |
1-bromopropane | [no description available] | medium | 1 | 0 | bromoalkane; bromohydrocarbon | neurotoxin; solvent |
carbamylhydrazine | [no description available] | medium | 1 | 0 | carbohydrazide; monocarboxylic acid amide; one-carbon compound; ureas | |
gkt137831 | [no description available] | medium | 1 | 0 | | |
gossypol | [no description available] | medium | 1 | 0 | | |
benzyloxyamine | [no description available] | medium | 1 | 0 | | |
dichloroacetic acid | [no description available] | medium | 1 | 0 | monocarboxylic acid; organochlorine compound | astringent; marine metabolite |
butachlor | [no description available] | medium | 4 | 0 | aromatic amide; organochlorine compound; tertiary carboxamide | environmental contaminant; herbicide; xenobiotic |
zanamivir | [no description available] | medium | 3 | 0 | guanidines | antiviral agent; EC 3.2.1.18 (exo-alpha-sialidase) inhibitor |
trinitrobenzenesulfonic acid | [no description available] | medium | 5 | 0 | arenesulfonic acid; C-nitro compound | epitope; explosive; reagent |
4-methyl-1,2,4-triazoline-3,5-dione | [no description available] | medium | 6 | 0 | | |
nvp-ast487 | [no description available] | medium | 1 | 0 | | |
pd 0325901 | [no description available] | medium | 2 | 0 | difluorobenzene; hydroxamic acid ester; monofluorobenzenes; organoiodine compound; propane-1,2-diols; secondary amino compound | antineoplastic agent; EC 2.7.12.2 (mitogen-activated protein kinase kinase) inhibitor |
thioacetic acid | [no description available] | medium | 1 | 0 | thioacetic acid | |
pronamide | [no description available] | medium | 2 | 0 | benzamides; dichlorobenzene; terminal acetylenic compound | agrochemical; herbicide |
4,5-amino-3,5-dichloro-6-fluoro-2-pyridinyloxyacetic acid | [no description available] | medium | 1 | 0 | aminopyridine; aromatic ether; monocarboxylic acid; organochlorine compound; organofluorine compound | environmental contaminant; herbicide; xenobiotic |
florasulam | [no description available] | medium | 1 | 0 | sulfonamide | |
fluroxypyr methylheptyl ester | [no description available] | medium | 1 | 0 | | |
2-(2'-hydroxy-3',5'-di-tert-butylphenyl)benzotriazole | [no description available] | medium | 7 | 0 | | |
fluorapatite | [no description available] | medium | 1 | 0 | | |
abiraterone acetate | [no description available] | medium | 1 | 0 | pyridines; sterol ester | antineoplastic agent; EC 1.14.99.9 (steroid 17alpha-monooxygenase) inhibitor; prodrug |
tryptanthrine | [no description available] | medium | 1 | 0 | alkaloid antibiotic; organic heterotetracyclic compound; organonitrogen heterocyclic compound | |
dexketoprofen trometamol | [no description available] | medium | 1 | 0 | | |
tromethamine | [no description available] | medium | 1 | 0 | primary amino compound; triol | buffer |
cetirizine | [no description available] | medium | 1 | 0 | ether; monocarboxylic acid; monochlorobenzenes; piperazines | anti-allergic agent; environmental contaminant; H1-receptor antagonist; xenobiotic |
ginkgolide b | [no description available] | medium | 83 | 0 | | |
cyproheptadine | [no description available] | medium | 8 | 0 | piperidines; tertiary amine | anti-allergic agent; antipruritic drug; gastrointestinal drug; H1-receptor antagonist; serotonergic antagonist |
levocetirizine | [no description available] | medium | 1 | 0 | diarylmethane | |
cv 6209 | [no description available] | medium | 20 | 0 | | |
rupatadine | [no description available] | medium | 2 | 0 | benzocycloheptapyridine | |
4-aminoquinazoline | [no description available] | medium | 1 | 0 | | |
taxane | [no description available] | medium | 5 | 1 | diterpene; terpenoid fundamental parent | |
t-butyloxycarbonyl-methionyl-leucyl-phenylalanine | [no description available] | medium | 1 | 0 | | |
9-anthroic acid | [no description available] | medium | 1 | 0 | anthroic acid | |
boldenone | [no description available] | medium | 1 | 0 | 17beta-hydroxy steroid; 3-oxo-Delta(1),Delta(4)-steroid; anabolic androgenic steroid | |
regadenoson | [no description available] | medium | 3 | 0 | purine nucleoside | |
mobiflex | [no description available] | medium | 1 | 1 | 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 |
piroxicam | [no description available] | medium | 5 | 1 | benzothiazine; monocarboxylic acid amide; pyridines | analgesic; antirheumatic drug; cyclooxygenase 1 inhibitor; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-steroidal anti-inflammatory drug |
5,6-dichlorobenzimidazole | [no description available] | medium | 1 | 0 | | |
eflornithine | [no description available] | medium | 2 | 0 | alpha-amino acid; fluoroamino acid | trypanocidal drug |
arry 520 | [no description available] | medium | 1 | 0 | | |
sepharose | [no description available] | medium | 3 | 0 | | |
irganox 1010 | [no description available] | medium | 1 | 0 | | |
irganox 1076 | [no description available] | medium | 1 | 0 | | |
garenoxacin | [no description available] | medium | 1 | 0 | aromatic ether; cyclopropanes; isoindoles; organofluorine compound; quinolinemonocarboxylic acid; quinolone antibiotic | antibacterial drug; non-steroidal anti-inflammatory drug |
enoxacin | [no description available] | medium | 1 | 0 | 1,8-naphthyridine derivative; amino acid; fluoroquinolone antibiotic; monocarboxylic acid; N-arylpiperazine; quinolone antibiotic | antibacterial drug; DNA synthesis inhibitor |
levovirin valinate hydrochloride | [no description available] | medium | 6 | 1 | | |
formic acid | [no description available] | medium | 2 | 0 | monocarboxylic acid | antibacterial agent; astringent; metabolite; protic solvent; solvent |
givinostat | [no description available] | medium | 1 | 0 | carbamate ester | |
fenpiclonil | [no description available] | medium | 1 | 0 | dichlorobenzene; nitrile; pyrroles | antifungal agrochemical |
alendronate | [no description available] | medium | 1 | 0 | 1,1-bis(phosphonic acid); primary amino compound | bone density conservation agent; EC 2.5.1.1 (dimethylallyltranstransferase) inhibitor |
citral | [no description available] | medium | 1 | 0 | enal; monoterpenoid; polyprenal | plant metabolite; volatile oil component |
estragole | [no description available] | medium | 1 | 0 | alkenylbenzene; monomethoxybenzene; phenylpropanoid | carcinogenic agent; flavouring agent; genotoxin; insect attractant; plant metabolite |
4-hydroxy-n-desmethyltamoxifen | [no description available] | medium | 1 | 0 | stilbenoid | |
afimoxifene | [no description available] | medium | 3 | 0 | phenols; tertiary amino compound | antineoplastic agent; estrogen receptor antagonist; metabolite |
aminosalicylic acid | [no description available] | medium | 1 | 0 | aminobenzoic acid; phenols | antitubercular agent |
iturelix | [no description available] | medium | 1 | 0 | | |
9h-purine-9-propanamine, 6-amino-8-((6-iodo-1,3-benzodioxol-5-yl)thio)-n-(1-methylethyl)- | [no description available] | medium | 1 | 0 | | |
thiouracil | [no description available] | medium | 2 | 0 | nucleobase analogue; thiocarbonyl compound | antithyroid drug; metabolite |
anoplin | [no description available] | medium | 1 | 0 | | |
melarsoprol | [no description available] | medium | 1 | 0 | triazines | |
n-isopropylacrylamide | [no description available] | medium | 1 | 0 | | |
pituitrin | [no description available] | medium | 3 | 0 | | |
farnesyl pyrophosphate | [no description available] | medium | 1 | 0 | farnesyl diphosphate | Escherichia coli metabolite; mouse metabolite |
geranylgeranyl pyrophosphate | [no description available] | medium | 2 | 0 | geranylgeranyl diphosphate | mouse metabolite |
tolbutamide | [no description available] | medium | 3 | 0 | N-sulfonylurea | human metabolite; hypoglycemic agent; insulin secretagogue; potassium channel blocker |
tetrandrine | [no description available] | medium | 4 | 0 | bisbenzylisoquinoline alkaloid; isoquinolines | |
veliparib | [no description available] | medium | 1 | 0 | benzimidazoles | EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor |
gsk1278863 | [no description available] | medium | 2 | 0 | | |
n,n-diisopropylethylamine | [no description available] | medium | 5 | 0 | tertiary amino compound | |
2-(1h-benzotriazol-1-yl)-1,1,3,3-tetramethyluronium hexafluorophosphate | [no description available] | medium | 12 | 0 | | |
firefly luciferin | [no description available] | medium | 2 | 0 | 1,3-thiazolemonocarboxylic acid; benzothiazoles; imidothioate | luciferin |
pyrithiobac sodium | [no description available] | medium | 2 | 0 | organic molecular entity | |
chlorimuron ethyl | [no description available] | medium | 2 | 0 | aromatic ether; ethyl ester; N-sulfonylurea; organochlorine pesticide; pyrimidines; sulfamoylbenzoate | agrochemical; EC 2.2.1.6 (acetolactate synthase) inhibitor; proherbicide |
bispyribac | [no description available] | medium | 1 | 0 | aromatic ether; benzoic acids; monocarboxylic acid; pyrimidines | herbicide |
imazaquin | [no description available] | medium | 3 | 0 | imidazolone; monocarboxylic acid; quinolinemonocarboxylic acid | |
6-hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic acid | [no description available] | medium | 1 | 0 | chromanol; monocarboxylic acid; phenols | antioxidant; ferroptosis inhibitor; neuroprotective agent; radical scavenger; Wnt signalling inhibitor |
ganglioside, gd2 | [no description available] | medium | 1 | 0 | | |
phosphites | [no description available] | medium | 2 | 0 | phosphite ion; trivalent inorganic anion | |
bilirubin | [no description available] | medium | 10 | 2 | biladienes; dicarboxylic acid | antioxidant; human metabolite; mouse metabolite |
hydroxyethyl methacrylate | [no description available] | medium | 1 | 0 | enoate ester | allergen; polymerisation monomer |
polyterephthalic acid anhydride | [no description available] | medium | 1 | 0 | | |
ferric ammonium citrate | [no description available] | medium | 1 | 0 | | |
4-benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione | [no description available] | medium | 1 | 0 | benzenes; thiadiazolidine | anti-inflammatory agent; antineoplastic agent; apoptosis inducer; EC 2.7.11.26 (tau-protein kinase) inhibitor; neuroprotective agent |
ceruletide | [no description available] | medium | 4 | 0 | oligopeptide | diagnostic agent; gastrointestinal drug |
pr-104a | [no description available] | medium | 1 | 0 | | |
tasimelteon | [no description available] | medium | 1 | 0 | 1-benzofurans; cyclopropanes; monocarboxylic acid amide | melatonin receptor agonist |
bromodeoxyuridine | [no description available] | medium | 8 | 0 | pyrimidine 2'-deoxyribonucleoside | antimetabolite; antineoplastic agent |
cidofovir anhydrous | [no description available] | medium | 1 | 0 | phosphonic acids; pyrimidone | anti-HIV agent; antineoplastic agent; antiviral drug; photosensitizing agent |
brivudine | [no description available] | medium | 1 | 0 | | |
ro 31-8220 | [no description available] | medium | 3 | 0 | imidothiocarbamic ester; indoles; maleimides | EC 2.7.11.13 (protein kinase C) inhibitor |
debio 0932 | [no description available] | medium | 1 | 0 | | |
reactive orange | [no description available] | medium | 1 | 0 | | |
buspirone | [no description available] | medium | 12 | 3 | azaspiro compound; N-alkylpiperazine; N-arylpiperazine; organic heteropolycyclic compound; piperidones; pyrimidines | anxiolytic drug; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; sedative; serotonergic agonist |
aminophylline | [no description available] | medium | 8 | 0 | mixture | bronchodilator agent; cardiotonic drug |
xct790 | [no description available] | medium | 1 | 0 | cinnamamides | |
anabasine | [no description available] | medium | 1 | 0 | anabasine | |
tipranavir | [no description available] | medium | 4 | 0 | sulfonamide | antiviral drug; HIV protease inhibitor |
alpha-naphthoflavone | [no description available] | medium | 7 | 0 | extended flavonoid; naphtho-gamma-pyrone; organic heterotricyclic compound | aryl hydrocarbon receptor agonist; aryl hydrocarbon receptor antagonist; EC 1.14.14.14 (aromatase) inhibitor |
l 731988 | [no description available] | medium | 3 | 0 | | |
s 1360 | [no description available] | medium | 16 | 0 | | |
losartan | [no description available] | medium | 9 | 0 | biphenylyltetrazole; imidazoles | angiotensin receptor antagonist; anti-arrhythmia drug; antihypertensive agent; endothelin receptor antagonist |
doripenem | [no description available] | medium | 1 | 0 | carbapenems | |
ixabepilone | [no description available] | medium | 2 | 0 | 1,3-thiazoles; beta-hydroxy ketone; epoxide; lactam; macrocycle | antineoplastic agent; microtubule-destabilising agent |
sapropterin | [no description available] | medium | 1 | 0 | 5,6,7,8-tetrahydrobiopterin | coenzyme; cofactor; diagnostic agent; human metabolite |
nateglinide | [no description available] | medium | 2 | 0 | phenylalanine derivative | |
nonactin | [no description available] | medium | 2 | 0 | | |
telbivudine | [no description available] | medium | 2 | 0 | pyrimidine 2'-deoxyribonucleoside | antiviral drug; EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor |
liarozole | [no description available] | medium | 4 | 0 | benzimidazoles | |
n(6)-cyclopentyladenosine | [no description available] | medium | 29 | 0 | | |
thionyl chloride | [no description available] | medium | 2 | 0 | chlorine molecular entity; sulfinyl halide | |
dl 111-it | [no description available] | medium | 38 | 0 | | |
pentetic acid | [no description available] | medium | 2 | 0 | pentacarboxylic acid | copper chelator |
1,5-benzothiazepine | [no description available] | medium | 2 | 0 | | |
simazine | [no description available] | medium | 2 | 0 | chloro-1,3,5-triazine; diamino-1,3,5-triazine | environmental contaminant; herbicide; xenobiotic |
saquinavir | [no description available] | medium | 4 | 1 | L-asparagine derivative; quinolines | antiviral drug; HIV protease inhibitor |
tocopherols | [no description available] | medium | 1 | 0 | | |
tocotrienols | [no description available] | medium | 1 | 0 | diterpenoid | |
methyl tert-butyl ether | [no description available] | medium | 1 | 0 | ether | fuel additive; metabolite; non-polar solvent |
pyrazolo(3,4-d)pyrimidine | [no description available] | medium | 2 | 0 | | |
benzo(a)pyrene | [no description available] | medium | 3 | 0 | ortho- and peri-fused polycyclic arene | carcinogenic agent; mouse metabolite |
cucurbit(6)uril | [no description available] | medium | 2 | 0 | | |
ticrynafen | [no description available] | medium | 1 | 0 | aromatic ether; aromatic ketone; dichlorobenzene; monocarboxylic acid; thiophenes | antihypertensive agent; hepatotoxic agent; loop diuretic |
sudoxicam | [no description available] | medium | 1 | 0 | | |
taurocholic acid | [no description available] | medium | 3 | 0 | amino sulfonic acid; bile acid taurine conjugate | human metabolite |
glycodeoxycholic acid | [no description available] | medium | 1 | 0 | bile acid glycine conjugate | human metabolite |
tcv 309 | [no description available] | medium | 3 | 0 | | |
lexipafant | [no description available] | medium | 2 | 0 | | |
tibolone | [no description available] | medium | 4 | 1 | 17beta-hydroxy steroid; terminal acetylenic compound | bone density conservation agent; hormone agonist |
zaprinast | [no description available] | medium | 3 | 0 | triazolopyrimidines | |
18-crown-6 | [no description available] | medium | 1 | 0 | crown ether; saturated organic heteromonocyclic parent | phase-transfer catalyst |
tinuvin 770 | [no description available] | medium | 2 | 1 | | |
pramiconazole | [no description available] | medium | 14 | 6 | piperazines | |
sulfamethoxazole hydroxylamine | [no description available] | medium | 1 | 0 | isoxazoles; sulfonamide | allergen; metabolite |
thromboxane b2 | [no description available] | medium | 26 | 2 | thromboxanes B | human metabolite; mouse metabolite |
mk 0663 | [no description available] | medium | 1 | 1 | bipyridines; organochlorine compound; sulfone | cyclooxygenase 2 inhibitor; non-steroidal anti-inflammatory drug |
6-n-propyluracil | [no description available] | medium | 1 | 0 | | |
ethyl bromoacetate | [no description available] | medium | 2 | 0 | | |
chloramphenicol | [no description available] | medium | 11 | 0 | C-nitro compound; carboxamide; diol; organochlorine compound | antibacterial drug; antimicrobial agent; Escherichia coli metabolite; geroprotector; Mycoplasma genitalium metabolite; protein synthesis inhibitor |
minfiensine | [no description available] | medium | 1 | 0 | | |
indacrinone | [no description available] | medium | 1 | 0 | | |
flustramine b | [no description available] | medium | 1 | 0 | | |
8,11,14-eicosatrienoic acid | [no description available] | medium | 5 | 0 | fatty acid 20:3; long-chain fatty acid | fungal metabolite; human metabolite; nutraceutical |
n-methylsulfonyl-6-(2-propargyloxyphenyl)hexanamide | [no description available] | medium | 2 | 0 | | |
1,5-bis(2-methoxy-4-nitro-5-sulfophenyl)-3-((phenylamino)carbonyl)formazan | [no description available] | medium | 2 | 0 | | |
vinylphosphonic acid | [no description available] | medium | 1 | 0 | | |
ibandronic acid | [no description available] | medium | 7 | 1 | | |
phenylacetylene | [no description available] | medium | 2 | 0 | benzenes | |
acetylene | [no description available] | medium | 13 | 0 | alkyne; gas molecular entity; terminal acetylenic compound | |
niacin | [no description available] | medium | 5 | 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 |
cholic acid | [no description available] | medium | 3 | 0 | 12alpha-hydroxy steroid; 3alpha-hydroxy steroid; 7alpha-hydroxy steroid; bile acid; C24-steroid; trihydroxy-5beta-cholanic acid | human metabolite; mouse metabolite |
hexylresorcinol | [no description available] | medium | 1 | 0 | resorcinols | |
arabinose | [no description available] | medium | 4 | 0 | L-arabinose | Escherichia coli metabolite; mouse metabolite |
indolepropionic acid | [no description available] | medium | 1 | 0 | indol-3-yl carboxylic acid | auxin; human metabolite; plant metabolite |
mefenoxam | [no description available] | medium | 3 | 0 | acylamino acid fungicide; anilide fungicide; D-alanine derivative; methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)alaninate | agrochemical |
silver nitrate | [no description available] | medium | 2 | 0 | inorganic nitrate salt; silver salt | astringent |
digitonin | [no description available] | medium | 1 | 0 | | |
thiolactic acid | [no description available] | medium | 1 | 0 | mercaptopropanoic acid | |
2-mercaptoacetate | [no description available] | medium | 3 | 0 | monocarboxylic acid anion | |
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 |
benzylamine | [no description available] | medium | 1 | 0 | aralkylamine; primary amine | allergen; EC 3.5.5.1 (nitrilase) inhibitor; plant metabolite |
trovirdine | [no description available] | medium | 2 | 0 | | |
cyclam | [no description available] | medium | 3 | 0 | azacycloalkane; crown amine; saturated organic heteromonocyclic parent | |
fosfluconazole | [no description available] | medium | 2 | 0 | conazole antifungal drug; triazole antifungal drug; triazoles | prodrug |
ly686017 | [no description available] | medium | 6 | 2 | | |
benzo-1,2,3-thiadiazole | [no description available] | medium | 2 | 0 | | |
flunitrazepam | [no description available] | medium | 17 | 0 | 1,4-benzodiazepinone; C-nitro compound; monofluorobenzenes | anxiolytic drug; GABAA receptor agonist; sedative |
flumazenil | [no description available] | medium | 21 | 1 | ethyl ester; imidazobenzodiazepine; organofluorine compound | antidote to benzodiazepine poisoning; GABA antagonist |
methyl 6,7-dimethoxy-4-ethyl-beta-carboline-3-carboxylate | [no description available] | medium | 7 | 0 | beta-carbolines | |
n-butyl beta-carboline-3-carboxylate | [no description available] | medium | 1 | 0 | beta-carbolines | |
ah 111585 | [no description available] | medium | 1 | 0 | | |
primidone | [no description available] | medium | 3 | 0 | pyrimidone | anticonvulsant; environmental contaminant; xenobiotic |
raubasine | [no description available] | medium | 1 | 0 | yohimban alkaloid | |
aceclidine | [no description available] | medium | 2 | 0 | quinuclidines | |
isobutylparaben | [no description available] | medium | 1 | 0 | 4-hydroxybenzoate ester | |
cv 3988 | [no description available] | medium | 26 | 0 | | |
involucrin | [no description available] | medium | 1 | 0 | | |
scutellarin | [no description available] | medium | 1 | 0 | glucosiduronic acid; glycosyloxyflavone; monosaccharide derivative; trihydroxyflavone | antineoplastic agent; proteasome inhibitor |
aplaviroc | [no description available] | medium | 8 | 0 | | |
tak 779 | [no description available] | medium | 8 | 0 | | |
capsaicin | [no description available] | medium | 12 | 1 | capsaicinoid | non-narcotic analgesic; TRPV1 agonist; voltage-gated sodium channel blocker |
zd 7155 | [no description available] | medium | 1 | 0 | | |
diethylhexyl phthalate | [no description available] | medium | 3 | 0 | diester; phthalate ester | androstane receptor agonist; apoptosis inhibitor; plasticiser |
mono-(2-ethylhexyl)phthalate | [no description available] | medium | 3 | 0 | phthalic acid monoester | |
cimetidine | [no description available] | medium | 28 | 3 | aliphatic sulfide; guanidines; imidazoles; nitrile | adjuvant; analgesic; anti-ulcer drug; H2-receptor antagonist; P450 inhibitor |
zinc hematoporphyrin | [no description available] | medium | 3 | 0 | | |
uamc00039 | [no description available] | medium | 1 | 0 | | |
ubenimex | [no description available] | medium | 1 | 0 | | |
gemfibrozil | [no description available] | medium | 3 | 1 | aromatic ether | antilipemic drug |
homocastasterone | [no description available] | medium | 1 | 0 | | |
gulonic acid | [no description available] | medium | 1 | 0 | gulonic acid | |
8-bromocyclic gmp | [no description available] | medium | 8 | 0 | 3',5'-cyclic purine nucleotide; organobromine compound | muscle relaxant; protein kinase G agonist |
s-nitroso-n-acetylpenicillamine | [no description available] | medium | 8 | 0 | nitroso compound; nitrosothio compound | nitric oxide donor; vasodilator agent |
masoprocol | [no description available] | medium | 9 | 0 | nordihydroguaiaretic acid | antineoplastic agent; hypoglycemic agent; lipoxygenase inhibitor; metabolite |
cyproterone acetate | [no description available] | medium | 3 | 0 | 20-oxo steroid; 3-oxo-Delta(4) steroid; acetate ester; chlorinated steroid; steroid ester | androgen antagonist; geroprotector; progestin |
salvinorin a | [no description available] | medium | 1 | 0 | organic heterotricyclic compound; organooxygen compound | metabolite; oneirogen |
methylenecyclopropane | [no description available] | medium | 1 | 0 | | |
reserpine | [no description available] | medium | 19 | 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 |
nomifensine | [no description available] | medium | 1 | 0 | isoquinolines | dopamine uptake inhibitor |
cryptophane a | [no description available] | medium | 2 | 0 | | |
apicidin | [no description available] | medium | 1 | 0 | | |
benzyne | [no description available] | medium | 3 | 0 | aryne; benzyne | |
fenofibrate | [no description available] | medium | 1 | 0 | benzochromenone; delta-lactone; naphtho-alpha-pyrone | platelet aggregation inhibitor; Sir2 inhibitor |
5-(5-nitrothiazol-2-ylthio)-1,3,4-thiadiazol-2-amine | [no description available] | medium | 1 | 0 | 1,3-thiazoles; C-nitro compound; organic sulfide; primary amino compound; thiadiazoles | antibacterial agent; c-Jun N-terminal kinase inhibitor |
cyclosporin o | [no description available] | medium | 1 | 0 | | |
bms201038 | [no description available] | medium | 1 | 0 | (trifluoromethyl)benzenes; benzamides; fluorenes; piperidines | anticholesteremic drug; MTP inhibitor |
threoninol | [no description available] | medium | 1 | 0 | | |
valganciclovir | [no description available] | medium | 2 | 0 | L-valyl ester; purines | antiviral drug; prodrug |
methylphenidate | [no description available] | medium | 4 | 0 | beta-amino acid ester; methyl ester; piperidines | |
isoalloxazine | [no description available] | medium | 8 | 0 | benzo[g]pteridine-2,4-dione | |
methacholine chloride | [no description available] | medium | 6 | 1 | quaternary ammonium salt | |
2-butenal | [no description available] | medium | 1 | 0 | enal | |
argifin | [no description available] | medium | 1 | 0 | | |
n(6)-(3-iodobenzyl)-5'-n-methylcarboxamidoadenosine | [no description available] | medium | 16 | 0 | adenosines; monocarboxylic acid amide; organoiodine compound | adenosine A3 receptor agonist |
mrs 1191 | [no description available] | medium | 10 | 0 | cinnamate ester | |
luf 5834 | [no description available] | medium | 1 | 0 | | |
atl 313 | [no description available] | medium | 7 | 0 | | |
nicotinamide-beta-riboside | [no description available] | medium | 1 | 0 | N-glycosylnicotinamide; pyridine nucleoside | geroprotector; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite |
triamcinolone acetonide | [no description available] | medium | 3 | 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 |
2-cyanoacetamide | [no description available] | medium | 2 | 0 | | |
prohexadione-ca | [no description available] | medium | 1 | 0 | | |
diketene | [no description available] | medium | 1 | 0 | | |
benserazide | [no description available] | medium | 2 | 0 | carbohydrazide; catechols; primary alcohol; primary amino compound | antiparkinson drug; dopaminergic agent; EC 4.1.1.28 (aromatic-L-amino-acid decarboxylase) inhibitor |
etomidate | [no description available] | medium | 5 | 0 | ethyl ester; imidazoles | intravenous anaesthetic; sedative |
rotenone | [no description available] | medium | 2 | 0 | organic heteropentacyclic compound; rotenones | antineoplastic agent; metabolite; mitochondrial NADH:ubiquinone reductase inhibitor; phytogenic insecticide; piscicide; toxin |
2-methylquinoline | [no description available] | medium | 2 | 0 | quinolines | |
tak 456 | [no description available] | medium | 2 | 0 | | |
propidium | [no description available] | medium | 6 | 0 | phenanthridines; quaternary ammonium ion | fluorochrome; intercalator |
mtt formazan | [no description available] | medium | 1 | 0 | | |
ribose | [no description available] | medium | 10 | 0 | D-ribose; ribopyranose | |
yohimbine | [no description available] | medium | 9 | 0 | methyl 17-hydroxy-20xi-yohimban-16-carboxylate | alpha-adrenergic antagonist; dopamine receptor D2 antagonist; serotonergic antagonist |
flumequine | [no description available] | medium | 1 | 0 | 3-oxo monocarboxylic acid; organofluorine compound; pyridoquinoline; quinolone antibiotic | |
oxolinic acid | [no description available] | medium | 1 | 0 | aromatic carboxylic acid; organic heterotricyclic compound; oxacycle; quinolinemonocarboxylic acid; quinolone antibiotic | antibacterial drug; antifungal agent; antiinfective agent; antimicrobial agent; enzyme inhibitor |
nalidixic acid | [no description available] | medium | 3 | 0 | 1,8-naphthyridine derivative; monocarboxylic acid; quinolone antibiotic | antibacterial drug; antimicrobial agent; DNA synthesis inhibitor |
cinoxacin | [no description available] | medium | 1 | 0 | cinnolines; oxacycle; oxo carboxylic acid | antibacterial drug; antiinfective agent |
r-120758 | [no description available] | medium | 8 | 0 | | |
lanthanum | [no description available] | medium | 9 | 0 | f-block element atom; lanthanoid atom; scandium group element atom | |
thorium | [no description available] | medium | 1 | 0 | actinoid atom; f-block element atom | |
cycloheximide | [no description available] | medium | 21 | 0 | antibiotic fungicide; cyclic ketone; dicarboximide; piperidine antibiotic; piperidones; secondary alcohol | anticoronaviral agent; bacterial metabolite; ferroptosis inhibitor; neuroprotective agent; protein synthesis inhibitor |
anisomycin | [no description available] | medium | 1 | 0 | monohydroxypyrrolidine; organonitrogen heterocyclic antibiotic | anticoronaviral agent; antimicrobial agent; antineoplastic agent; antiparasitic agent; bacterial metabolite; DNA synthesis inhibitor; protein synthesis inhibitor |
lathosterol | [no description available] | medium | 1 | 0 | 3beta-sterol; C27-steroid; cholestanoid; Delta(7)-sterol | human metabolite; mouse metabolite |
bay 11-7085 | [no description available] | medium | 1 | 0 | benzenes; nitrile; sulfone | anti-inflammatory agent; antibacterial agent; antineoplastic agent; apoptosis inducer; autophagy inducer; EC 2.7.11.10 (IkappaB kinase) inhibitor; ferroptosis inducer; NF-kappaB inhibitor |
cerulenin | [no description available] | medium | 1 | 0 | epoxide; monocarboxylic acid amide | antifungal agent; antiinfective agent; antilipemic drug; antimetabolite; antimicrobial agent; fatty acid synthesis inhibitor |
2',3'-didehydro-2',3'-dideoxyuridine | [no description available] | medium | 1 | 0 | | |
3,5-dihydroxyphenylglycine | [no description available] | medium | 2 | 0 | alpha-amino acid | |
2-phenyl-6-(2'-(4'-(ethoxycarbonyl)thiazolyl))thiazolo(3,2-b)(1,2,4)triazole | [no description available] | medium | 11 | 0 | | |
acyl carrier protein (65-74) | [no description available] | medium | 1 | 0 | | |
ditiocarb | [no description available] | medium | 6 | 0 | dithiocarbamic acids | chelator; copper chelator |
propyl gallate | [no description available] | medium | 1 | 0 | trihydroxybenzoic acid | |
grandiflorenic acid | [no description available] | medium | 1 | 0 | | |
pimozide | [no description available] | medium | 2 | 0 | benzimidazoles; heteroarylpiperidine; organofluorine compound | antidyskinesia agent; dopaminergic antagonist; first generation antipsychotic; H1-receptor antagonist; serotonergic antagonist |
pyrrolidine-2,4-dicarboxylic acid | [no description available] | medium | 2 | 0 | | |
digoxigenin | [no description available] | medium | 1 | 0 | 12beta-hydroxy steroid; 14beta-hydroxy steroid; 3beta-hydroxy steroid; 3beta-sterol | hapten; plant metabolite |
n-hydroxysuccinimidyl digoxigenin-3-o-methylcarbonyl-epsilon-aminocaproate | [no description available] | medium | 1 | 0 | | |
am 251 | [no description available] | medium | 2 | 0 | amidopiperidine; carbohydrazide; dichlorobenzene; organoiodine compound; pyrazoles | antidepressant; antineoplastic agent; apoptosis inducer; CB1 receptor antagonist |
2-chloro-5-hydroxyphenylglycine | [no description available] | medium | 3 | 0 | | |
1h-(1,2,4)oxadiazolo(4,3-a)quinoxalin-1-one | [no description available] | medium | 7 | 0 | oxadiazoloquinoxaline | EC 4.6.1.2 (guanylate cyclase) inhibitor |
4,5-dihydro-1h-1,2,4-triazol-5-one | [no description available] | medium | 3 | 0 | | |
dichlofluanid | [no description available] | medium | 4 | 0 | organochlorine compound; organofluorine compound; phenylsulfamide fungicide; sulfamides | acaricide; antifungal agrochemical |
crotamiton | [no description available] | medium | 1 | 0 | | |
recombinant soluble cd4 | [no description available] | medium | 2 | 0 | | |
combivir | [no description available] | medium | 2 | 2 | | |
geraniol | [no description available] | medium | 1 | 0 | 3,7-dimethylocta-2,6-dien-1-ol; monoterpenoid; primary alcohol | allergen; fragrance; plant metabolite; volatile oil component |
myrcene | [no description available] | medium | 1 | 0 | monoterpene | anabolic agent; anti-inflammatory agent; flavouring agent; fragrance; plant metabolite; volatile oil component |
metyrapone | [no description available] | medium | 11 | 1 | aromatic ketone | antimetabolite; diagnostic agent; EC 1.14.15.4 (steroid 11beta-monooxygenase) inhibitor |
2,3-dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline | [no description available] | medium | 2 | 0 | naphthalenes; sulfonic acid derivative | |
bay 60-6583 | [no description available] | medium | 2 | 0 | aminopyridine; aromatic ether; aryl sulfide; cyanopyridine; cyclopropanes; monocarboxylic acid amide | adenosine A2B receptor agonist; anti-inflammatory agent; cardioprotective agent |
fenoxaprop ethyl | [no description available] | medium | 1 | 0 | aromatic ether | |
11-cis-retinal | [no description available] | medium | 5 | 0 | retinal | chromophore; human metabolite; mouse metabolite |
galactose | [no description available] | medium | 6 | 0 | | |
monorden | [no description available] | medium | 3 | 0 | cyclic ketone; enone; epoxide; macrolide antibiotic; monochlorobenzenes; phenols | antifungal agent; metabolite; tyrosine kinase inhibitor |
bevirimat | [no description available] | medium | 1 | 0 | dicarboxylic acid monoester; monocarboxylic acid; pentacyclic triterpenoid | HIV-1 maturation inhibitor; metabolite |
selegiline | [no description available] | medium | 1 | 0 | selegiline; terminal acetylenic compound | geroprotector |
resorufin | [no description available] | medium | 2 | 0 | phenoxazine | |
cp-346086 | [no description available] | medium | 5 | 1 | | |
nitrosobenzene | [no description available] | medium | 1 | 0 | benzenes; nitroso compound | xenobiotic metabolite |
modipafant | [no description available] | medium | 6 | 0 | | |
bn 50730 | [no description available] | medium | 49 | 2 | | |
s 1743 | [no description available] | medium | 3 | 1 | magnesium salt | anti-ulcer drug; EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor |
p-dimethylaminoazobenzene | [no description available] | medium | 7 | 0 | azobenzenes | |
emodin | [no description available] | medium | 4 | 0 | trihydroxyanthraquinone | antineoplastic agent; laxative; plant metabolite; tyrosine kinase inhibitor |
5-((2-aminoethyl)amino)naphthalene-1-sulfonic acid | [no description available] | medium | 1 | 0 | | |
4-(4-dimethylaminophenylazo)benzoic acid | [no description available] | medium | 1 | 0 | | |
kavain | [no description available] | medium | 1 | 0 | 2-pyranones; aromatic ether | |
v 2006 | [no description available] | medium | 2 | 0 | | |
as 3201 | [no description available] | medium | 1 | 0 | | |
ent-dextilidine | [no description available] | medium | 1 | 1 | ethyl 2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate | |
nortilidine | [no description available] | medium | 1 | 1 | ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate | drug metabolite; NMDA receptor antagonist |
sr 16234 | [no description available] | medium | 1 | 0 | | |
zibotentan | [no description available] | medium | 1 | 0 | phenylpyridine | |
thiopental | [no description available] | medium | 3 | 0 | barbiturates | anticonvulsant; drug allergen; environmental contaminant; intravenous anaesthetic; sedative; xenobiotic |
nitroglycerin | [no description available] | medium | 6 | 2 | nitroglycerol | explosive; muscle relaxant; nitric oxide donor; prodrug; tocolytic agent; vasodilator agent; xenobiotic |
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 |
1-o-hexadecyl-2-n-methylcarbamylphosphatidylcholine | [no description available] | medium | 9 | 0 | | |
4-(2-chlorophenyl)-2-(2-(4-isobutylphenyl)ethyl)-6,9-dimethyl-6h-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine | [no description available] | medium | 41 | 1 | | |
ethephon | [no description available] | medium | 3 | 0 | phosphonic acids | plant growth regulator |
gr 73632 | [no description available] | medium | 1 | 1 | | |
trichostatin a | [no description available] | medium | 1 | 0 | antibiotic antifungal agent; hydroxamic acid; trichostatin | bacterial metabolite; EC 3.5.1.98 (histone deacetylase) inhibitor; geroprotector |
diazoacetic ester | [no description available] | medium | 1 | 0 | | |
4-anisidine | [no description available] | medium | 1 | 0 | methoxybenzenes; primary amino compound; substituted aniline | genotoxin; reagent |
chlorates | [no description available] | medium | 1 | 0 | chlorine oxoanion; monovalent inorganic anion | |
nu 1025 | [no description available] | medium | 1 | 0 | phenols; quinazolines | EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor |
thiocyanic acid | [no description available] | medium | 2 | 0 | hydracid; one-carbon compound; organosulfur compound | Escherichia coli metabolite |
fenpropimorph | [no description available] | medium | 6 | 0 | alkylbenzene | |
fenpropidine | [no description available] | medium | 2 | 0 | piperidines; tertiary amine | |
silodosin | [no description available] | medium | 1 | 0 | indolecarboxamide | |
tapentadol | [no description available] | medium | 1 | 0 | alkylbenzene | |
milnacipran | [no description available] | medium | 3 | 0 | acetamides | |
besifloxacin | [no description available] | medium | 1 | 0 | quinolines | |
fesoterodine | [no description available] | medium | 1 | 0 | diarylmethane | |
cgp-56697 | [no description available] | medium | 1 | 0 | | |
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 | |
cadusafos | [no description available] | medium | 1 | 0 | organic thiophosphate; organothiophosphate insecticide | agrochemical; EC 3.1.1.7 (acetylcholinesterase) inhibitor; nematicide |
phorate | [no description available] | medium | 2 | 0 | organic thiophosphate; organothiophosphate insecticide | acaricide; agrochemical; EC 3.1.1.7 (acetylcholinesterase) inhibitor; EC 3.1.1.8 (cholinesterase) inhibitor |
6-cyano-7-nitroquinoxaline-2,3-dione | [no description available] | medium | 4 | 0 | quinoxaline derivative | |
guanosine 5'-o-(2-thiodiphosphate) | [no description available] | medium | 1 | 0 | nucleoside diphosphate analogue | |
guanosine diphosphate | [no description available] | medium | 3 | 0 | guanosine 5'-phosphate; purine ribonucleoside 5'-diphosphate | Escherichia coli metabolite; mouse metabolite; uncoupling protein inhibitor |
methyl syringate | [no description available] | medium | 1 | 0 | benzoate ester; dimethoxybenzene; phenols | plant metabolite |
syringaldehyde | [no description available] | medium | 2 | 0 | dimethoxybenzene; hydroxybenzaldehyde | hypoglycemic agent; plant metabolite |
gallic acid | [no description available] | medium | 3 | 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 |
2-chloropyridine | [no description available] | medium | 1 | 0 | monochloropyridine | |
thymosin | [no description available] | medium | 2 | 0 | | |
uridine diphosphate glucose | [no description available] | medium | 1 | 0 | UDP-D-glucose | fundamental metabolite |
mefenamic acid | [no description available] | medium | 5 | 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 |
ly 355703 | [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 |
tris(2-aminoethyl)amine | [no description available] | medium | 1 | 0 | tetramine | |
6-anilino-5,8-quinolinedione | [no description available] | medium | 3 | 0 | aminoquinoline; aromatic amine; p-quinones; quinolone | antineoplastic agent; EC 4.6.1.2 (guanylate cyclase) inhibitor |
acadesine | [no description available] | medium | 1 | 0 | 1-ribosylimidazolecarboxamide; aminoimidazole; nucleoside analogue | antineoplastic agent; platelet aggregation inhibitor |
thromboplastin | [no description available] | medium | 3 | 0 | | |
nickel chloride | [no description available] | medium | 1 | 0 | nickel coordination entity | calcium channel blocker; hapten |
sulfuric acid | [no description available] | medium | 1 | 0 | sulfur oxoacid | catalyst |
novobiocin | [no description available] | medium | 3 | 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 |
ticarcillin | [no description available] | medium | 2 | 0 | penicillin allergen; penicillin | antibacterial drug |
4-nitrophenylphosphate | [no description available] | medium | 1 | 0 | aryl phosphate | mouse metabolite |
croconazole | [no description available] | medium | 1 | 0 | aromatic ether; conazole antifungal drug; imidazole antifungal drug; monochlorobenzenes | |
acid phosphatase | [no description available] | medium | 7 | 0 | | |
hydroxide ion | [no description available] | medium | 2 | 0 | oxygen hydride | mouse metabolite |
beta-lapachone | [no description available] | medium | 1 | 0 | benzochromenone; orthoquinones | anti-inflammatory agent; antineoplastic agent; plant metabolite |
d-glucal | [no description available] | medium | 1 | 0 | | |
kmi-420 | [no description available] | medium | 1 | 0 | | |
aee 788 | [no description available] | medium | 1 | 0 | 6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine | angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; epidermal growth factor receptor antagonist; trypanocidal drug |
phytosterols | [no description available] | medium | 7 | 0 | | |
3-tyr-octreotide | [no description available] | medium | 1 | 0 | | |
kanamycin a | [no description available] | medium | 2 | 0 | kanamycins | bacterial metabolite |
dihydrorhodamine 123 | [no description available] | medium | 3 | 0 | | |
telmisartan | [no description available] | medium | 3 | 0 | benzimidazoles; biphenyls; carboxybiphenyl | angiotensin receptor antagonist; antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; environmental contaminant; xenobiotic |
iminodiacetic acid | [no description available] | medium | 1 | 0 | amino dicarboxylic acid; glycine derivative; non-proteinogenic alpha-amino acid | chelator |
2-picoline | [no description available] | medium | 1 | 0 | methylpyridine | |
4-methylpyridine | [no description available] | medium | 1 | 0 | methylpyridine | |
cv 1808 | [no description available] | medium | 6 | 0 | purine nucleoside | |
cadmium sulfide | [no description available] | medium | 1 | 0 | cadmium molecular entity | |
allylsilane | [no description available] | medium | 1 | 0 | | |
psb 36 | [no description available] | medium | 1 | 0 | oxopurine | |
avapro | [no description available] | medium | 1 | 0 | azaspiro compound; biphenylyltetrazole | angiotensin receptor antagonist; antihypertensive agent; environmental contaminant; xenobiotic |
thiodigalactoside | [no description available] | medium | 1 | 0 | | |
camphor, (+-)-isomer | [no description available] | medium | 2 | 0 | bornane monoterpenoid; cyclic monoterpene ketone | plant metabolite |
4-phenyl-1-(1h-1,2,4-triazol-1-yl)-2-butanone | [no description available] | medium | 1 | 0 | | |
lavendustin c6 | [no description available] | medium | 1 | 0 | | |
lavendustin a | [no description available] | medium | 1 | 0 | aromatic amine | |
vardenafil dihydrochloride | [no description available] | medium | 2 | 1 | | |
5-ethynyl-2'-deoxyuridine | [no description available] | medium | 1 | 0 | | |
3-azido-7-hydroxycoumarin | [no description available] | medium | 2 | 0 | | |
oxandrolone | [no description available] | medium | 1 | 1 | 17beta-hydroxy steroid; 3-oxo steroid; anabolic androgenic steroid; oxa-steroid | anabolic agent; androgen |
taribavirin | [no description available] | medium | 1 | 0 | nucleobase-containing molecular entity | |
6-(4-chlorophenyl)imidazo(2,1-b)(1,3)thiazole-5-carbaldehyde o-(3,4-dichlorobenzyl)oxime | [no description available] | medium | 1 | 0 | | |
24,25-dihydrolanosterol | [no description available] | medium | 1 | 0 | 3beta-sterol; tetracyclic triterpenoid | human metabolite; mouse metabolite |
ebericol | [no description available] | medium | 2 | 0 | 14alpha-methyl steroid; 3beta-sterol; tetracyclic triterpenoid | fungal metabolite |
boric acid | [no description available] | medium | 2 | 0 | boric acids | astringent |
thioperamide | [no description available] | medium | 4 | 0 | primary aliphatic amine | |
tranylcypromine | [no description available] | medium | 2 | 0 | 2-phenylcyclopropan-1-amine | |
(2-phenylthiazol-4-yl)-(3,4,5-trimethoxyphenyl)methanone | [no description available] | medium | 1 | 0 | | |
oxamic acid | [no description available] | medium | 1 | 0 | dicarboxylic acid monoamide | Escherichia coli metabolite |
trehalose | [no description available] | medium | 1 | 0 | trehalose | Escherichia coli metabolite; geroprotector; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite |
vatalanib | [no description available] | medium | 1 | 0 | monochlorobenzenes; phthalazines; pyridines; secondary amino compound | angiogenesis inhibitor; antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; vascular endothelial growth factor receptor antagonist |
thallium chloride | [no description available] | medium | 1 | 0 | inorganic chloride; thallium molecular entity | |
guanazole | [no description available] | medium | 15 | 1 | aromatic amine; triazoles | antineoplastic agent; DNA synthesis inhibitor; EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor |
2,3-oxidosqualene | [no description available] | medium | 1 | 0 | epoxide; squalene triterpenoid | |
bathocuproine | [no description available] | medium | 1 | 0 | | |
riboflavin | [no description available] | medium | 5 | 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 |
clofarabine | [no description available] | medium | 1 | 0 | adenosines; organofluorine compound | antimetabolite; antineoplastic agent |
uftoral | [no description available] | medium | 1 | 0 | | |
cmpd 167 | [no description available] | medium | 3 | 0 | | |
2,4,6-triisopropylbenzenesulfonyl chloride | [no description available] | medium | 2 | 0 | | |
sansalvamide a | [no description available] | medium | 1 | 0 | | |
1,3-diphenyl-1-triazene | [no description available] | medium | 1 | 0 | | |
bromates | [no description available] | medium | 1 | 0 | bromine oxoanion; monovalent inorganic anion | |
sorbitol | [no description available] | medium | 1 | 0 | hexitol | |
neopterin | [no description available] | medium | 2 | 1 | | |
4-(2-aminoethyl)benzenesulfonylfluoride | [no description available] | medium | 1 | 0 | | |
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 |
lubiprostone | [no description available] | medium | 2 | 0 | | |
1,2-dimethylimidazole | [no description available] | medium | 1 | 0 | imidazoles | |
1-methylcyclopropene | [no description available] | medium | 1 | 0 | cycloalkene; cyclopropenes | agrochemical; plant growth regulator |
1-monooleoyl-rac-glycerol | [no description available] | medium | 1 | 0 | 1-acylglycerol 18:1; monooleoylglycerol | plant metabolite |
acyloin | [no description available] | medium | 1 | 0 | | |
gliotoxin | [no description available] | medium | 1 | 0 | dipeptide; organic disulfide; organic heterotetracyclic compound; pyrazinoindole | antifungal agent; EC 2.5.1.58 (protein farnesyltransferase) inhibitor; immunosuppressive agent; mycotoxin; proteasome inhibitor |
benzothiophene | [no description available] | medium | 4 | 0 | 1-benzothiophenes; benzothiophene | |
mrk 016 | [no description available] | medium | 1 | 0 | | |
8-azaadenine | [no description available] | medium | 1 | 0 | aromatic amine; nucleobase analogue; triazolopyrimidines | EC 1.17.3.2 (xanthine oxidase) inhibitor; Mycoplasma genitalium metabolite |
propargylglycine | [no description available] | medium | 2 | 0 | | |
11-hydroxyprogesterone | [no description available] | medium | 1 | 0 | | |
daminozide | [no description available] | medium | 2 | 0 | straight-chain fatty acid | |
methoxysuccinyl-alanyl-alanyl-prolyl-valine chloromethyl ketone | [no description available] | medium | 1 | 0 | alpha-chloroketone; methyl ester; tripeptide | EC 3.4.21.37 (leukocyte elastase) inhibitor |
ametryne | [no description available] | medium | 1 | 0 | diamino-1,3,5-triazine; methylthio-1,3,5-triazine | environmental contaminant; herbicide |
sorbic acid | [no description available] | medium | 2 | 0 | alpha,beta-unsaturated monocarboxylic acid; sorbic acid | |
2,4,3',5'-tetramethoxystilbene | [no description available] | medium | 1 | 0 | | |
amd 070 | [no description available] | medium | 1 | 0 | aminoquinoline | |
insulin detemir | [no description available] | medium | 1 | 1 | | |
vecuronium bromide | [no description available] | medium | 1 | 0 | organic bromide salt; quaternary ammonium salt | muscle relaxant; neuromuscular agent; nicotinic antagonist |
pancuronium | [no description available] | medium | 1 | 0 | acetate ester; steroid ester | cholinergic antagonist; muscle relaxant; nicotinic antagonist |
atracurium | [no description available] | medium | 1 | 0 | diester; quaternary ammonium ion | muscle relaxant; nicotinic antagonist |
tubocurarine | [no description available] | medium | 1 | 0 | bisbenzylisoquinoline alkaloid | drug allergen; muscle relaxant; nicotinic antagonist |
hexamethonium | [no description available] | medium | 1 | 0 | quaternary ammonium salt | |
cisatracurium | [no description available] | medium | 1 | 0 | diester; quaternary ammonium ion | muscle relaxant; nicotinic antagonist |
apigetrin | [no description available] | medium | 1 | 0 | beta-D-glucoside; dihydroxyflavone; glycosyloxyflavone; monosaccharide derivative | antibacterial agent; metabolite; non-steroidal anti-inflammatory drug |
lissamine rhodamine b | [no description available] | medium | 1 | 0 | | |
3,3'-diaminobenzidine | [no description available] | medium | 2 | 0 | biphenyls; substituted aniline | histological dye |
iopromide | [no description available] | medium | 1 | 0 | dicarboxylic acid diamide; organoiodine compound | environmental contaminant; nephrotoxic agent; radioopaque medium; xenobiotic |
bz-423 | [no description available] | medium | 3 | 0 | | |
fluorodifen | [no description available] | medium | 1 | 0 | aromatic ether | |
aflatoxicol | [no description available] | medium | 1 | 0 | | |
aflatoxin b1 | [no description available] | medium | 2 | 0 | aflatoxin; aromatic ether; aromatic ketone | carcinogenic agent; human metabolite |
prometryne | [no description available] | medium | 1 | 0 | diamino-1,3,5-triazine; methylthio-1,3,5-triazine | environmental contaminant; herbicide; xenobiotic |
fluphenacur | [no description available] | medium | 1 | 0 | aromatic ether; benzoylurea insecticide; dichlorobenzene; N-acylurea; organofluorine compound | |
pinoxaden | [no description available] | medium | 1 | 0 | pivalate ester; pyrazolooxadiazepine | agrochemical; EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor; environmental contaminant; proherbicide; xenobiotic |
tert-butyl alcohol | [no description available] | medium | 2 | 0 | tertiary alcohol | human xenobiotic metabolite |
mrk-409 | [no description available] | medium | 1 | 0 | | |
potassium carbonate | [no description available] | medium | 1 | 0 | carbonate salt; potassium salt | catalyst; fertilizer; flame retardant |
aminocandin | [no description available] | medium | 2 | 0 | aromatic ether; echinocandin; homodetic cyclic peptide | antiinfective agent |
kitazine | [no description available] | medium | 1 | 0 | | |
1,1-diphenylethylene | [no description available] | medium | 1 | 0 | | |
p-methoxy-n-methylphenethylamine | [no description available] | medium | 7 | 0 | aromatic ether; secondary amino compound | metabolite |
glutaral | [no description available] | medium | 3 | 0 | dialdehyde | cross-linking reagent; disinfectant; fixative |
povidone-iodine | [no description available] | medium | 1 | 0 | | |
uk-432097 | [no description available] | medium | 1 | 0 | | |
pyrazolo(1,5-a)pyrimidine | [no description available] | medium | 2 | 0 | | |
vx680 | [no description available] | medium | 2 | 0 | N-arylpiperazine | |
bn 50739 | [no description available] | medium | 56 | 0 | | |
2-amino-4-phosphonobutyric acid | [no description available] | medium | 1 | 0 | | |
fenretinide | [no description available] | medium | 1 | 0 | monocarboxylic acid amide; retinoid | antineoplastic agent; antioxidant |
lasofoxifene | [no description available] | medium | 1 | 0 | aromatic ether; N-alkylpyrrolidine; naphthols; tetralins | antineoplastic agent; bone density conservation agent; cardioprotective agent; estrogen receptor agonist; estrogen receptor antagonist |
ly 353381 | [no description available] | medium | 1 | 0 | | |
4-(3-pentylamino)-2,7-dimethyl-8-(2-methyl-4-methoxyphenyl)pyrazolo(1,5-a)pyrimidine | [no description available] | medium | 1 | 0 | | |
sn003 | [no description available] | medium | 3 | 0 | | |
busulfan | [no description available] | medium | 2 | 0 | methanesulfonate ester | alkylating agent; antineoplastic agent; carcinogenic agent; insect sterilant; teratogenic agent |
cyazofamid | [no description available] | medium | 1 | 0 | imidazole fungicide; imidazoles; nitrile; organochlorine compound; sulfamides; sulfonamide fungicide | antifungal agrochemical; mitochondrial cytochrome-bc1 complex inhibitor |
tachyplesin peptide, tachypleus tridentatus | [no description available] | medium | 1 | 0 | | |
cyanoacetic acid | [no description available] | medium | 2 | 0 | monocarboxylic acid | |
ee 581 | [no description available] | medium | 1 | 0 | | |
4-phenylenediamine | [no description available] | medium | 1 | 0 | phenylenediamine | allergen; dye; hapten; reagent |
2-chloroadenosine | [no description available] | medium | 10 | 0 | purine nucleoside | |
perchlorate | [no description available] | medium | 1 | 0 | chlorine oxoanion; monovalent inorganic anion | |
carfentanil | [no description available] | medium | 1 | 1 | methyl ester; piperidines; tertiary amino compound; tertiary carboxamide | mu-opioid receptor agonist; opioid analgesic; tranquilizing drug |
metazachlor | [no description available] | medium | 1 | 0 | aromatic amide; organochlorine compound; pyrazoles | environmental contaminant; herbicide; xenobiotic |
diacetyl | [no description available] | medium | 1 | 0 | alpha-diketone | Escherichia coli metabolite; Saccharomyces cerevisiae metabolite |
homocysteine | [no description available] | medium | 4 | 1 | amino acid zwitterion; homocysteine; serine family amino acid | fundamental metabolite; mouse metabolite |
3,6-dioxa-1,8-octanedithiol | [no description available] | medium | 1 | 0 | | |
3-mercaptopropionic acid | [no description available] | medium | 1 | 0 | mercaptopropanoic acid | algal metabolite |
4,5-diaminofluorescein diacetate | [no description available] | medium | 1 | 0 | | |
4-nitrophenyl acetate | [no description available] | medium | 1 | 0 | C-nitro compound; phenyl acetates | |
proadifen | [no description available] | medium | 17 | 0 | diarylmethane | |
methylmalonic acid | [no description available] | medium | 1 | 0 | C4-dicarboxylic acid | human metabolite |
spliceostatin a | [no description available] | medium | 1 | 0 | | |
phlorhizin | [no description available] | medium | 1 | 0 | aryl beta-D-glucoside; dihydrochalcones; monosaccharide derivative | antioxidant; plant metabolite |
lysergic acid diethylamide | [no description available] | medium | 3 | 0 | ergoline alkaloid; monocarboxylic acid amide; organic heterotetracyclic compound | dopamine agonist; hallucinogen; serotonergic agonist |
linoleic acid | [no description available] | medium | 4 | 0 | octadecadienoic acid; omega-6 fatty acid | algal metabolite; Daphnia galeata metabolite; plant metabolite |
suberoyl bis-hydroxamic acid | [no description available] | medium | 1 | 0 | hydroxamic acid | |
ethoxyacetic acid | [no description available] | medium | 1 | 0 | carboxylic acid | |
methoxyacetic acid | [no description available] | medium | 1 | 0 | ether; monocarboxylic acid | antineoplastic agent; apoptosis inducer; human xenobiotic metabolite; mutagen |
phenoxyacetic acid | [no description available] | medium | 2 | 0 | aromatic ether; monocarboxylic acid | allergen; Aspergillus metabolite; human xenobiotic metabolite; plant growth retardant |
amoxapine | [no description available] | medium | 1 | 0 | dibenzooxazepine | adrenergic uptake inhibitor; antidepressant; dopaminergic antagonist; geroprotector; serotonin uptake inhibitor |
withaferin a | [no description available] | medium | 1 | 0 | 27-hydroxy steroid; 4-hydroxy steroid; delta-lactone; enone; epoxy steroid; ergostanoid; primary alcohol; secondary alcohol; withanolide | antineoplastic agent; apoptosis inducer |
withanolides | [no description available] | medium | 1 | 0 | | |
histidinoalanine | [no description available] | medium | 1 | 0 | dipeptide zwitterion; dipeptide | metabolite |
cucurbit(8)uril | [no description available] | medium | 1 | 0 | | |
procainamide | [no description available] | medium | 1 | 0 | benzamides | anti-arrhythmia drug; platelet aggregation inhibitor; sodium channel blocker |
tris(pyrazolyl)borate | [no description available] | medium | 1 | 0 | | |
zinc chloride | [no description available] | medium | 3 | 0 | inorganic chloride; zinc molecular entity | astringent; disinfectant; EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor; Lewis acid |
sulfaphenazole | [no description available] | medium | 4 | 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 |
precocene i | [no description available] | medium | 1 | 0 | aromatic ether; chromenes | plant metabolite; precocenes |
strigol | [no description available] | medium | 1 | 0 | indenofuran; secondary alcohol; strigolactone | |
ocinaplon | [no description available] | medium | 1 | 0 | | |
sulfadoxine | [no description available] | medium | 2 | 0 | pyrimidines; sulfonamide | antibacterial drug; antimalarial |
germanium | [no description available] | medium | 1 | 0 | carbon group element atom; metalloid atom; nonmetal atom | |
corrole | [no description available] | medium | 1 | 0 | | |
rutecarpine | [no description available] | medium | 1 | 0 | beta-carbolines | |
ceric ammonium nitrate | [no description available] | medium | 1 | 0 | | |
metamitron | [no description available] | medium | 1 | 0 | 1,2,4-triazines | environmental contaminant; herbicide; xenobiotic |
ethidium homodimer | [no description available] | medium | 1 | 0 | | |
sybr green i | [no description available] | medium | 1 | 0 | benzothiazolium ion; cyanine dye; quinolines; tertiary amine | fluorescent dye |
calcium sulfate | [no description available] | medium | 1 | 0 | calcium salt; inorganic calcium salt | |
8-(3-chlorostyryl)caffeine | [no description available] | medium | 8 | 0 | monochlorobenzenes; trimethylxanthine | adenosine A2A receptor antagonist; EC 1.4.3.4 (monoamine oxidase) inhibitor |
permethrin | [no description available] | medium | 2 | 0 | cyclopropanecarboxylate ester; cyclopropanes | agrochemical; ectoparasiticide; pyrethroid ester acaricide; pyrethroid ester insecticide; scabicide |
raclopride | [no description available] | medium | 5 | 0 | salicylamides | |
8-hydroxyguanine | [no description available] | medium | 1 | 0 | oxopurine | |
lornoxicam | [no description available] | medium | 2 | 0 | heteroaryl hydroxy compound; monocarboxylic acid amide; organochlorine compound; pyridines; thienothiazine | antipyretic; non-narcotic analgesic; non-steroidal anti-inflammatory drug |
pimonidazole | [no description available] | medium | 1 | 0 | | |
androsterone | [no description available] | medium | 1 | 0 | 17-oxo steroid; 3alpha-hydroxy steroid; androstanoid; C19-steroid | androgen; anticonvulsant; human blood serum metabolite; human metabolite; human urinary metabolite; mouse metabolite; pheromone |
8-(4-((2-aminoethyl)aminocarbonylmethyloxy)phenyl)-1,3-dipropylxanthine | [no description available] | medium | 3 | 0 | | |
bromhexine | [no description available] | medium | 1 | 0 | organobromine compound; substituted aniline; tertiary amino compound | mucolytic |
furamidine | [no description available] | medium | 1 | 0 | | |
quinalphos | [no description available] | medium | 2 | 0 | organic thiophosphate; organothiophosphate insecticide | acaricide; agrochemical; EC 3.1.1.7 (acetylcholinesterase) inhibitor |
dendrodoine | [no description available] | medium | 1 | 0 | | |
1,4-benzodioxan | [no description available] | medium | 1 | 0 | | |
oxacillin | [no description available] | medium | 1 | 0 | penicillin | antibacterial agent; antibacterial drug |
sulfalene | [no description available] | medium | 1 | 0 | pyrazines; sulfonamide antibiotic; sulfonamide | |
chelerythrine | [no description available] | medium | 4 | 0 | benzophenanthridine alkaloid; organic cation | antibacterial agent; antineoplastic agent; EC 2.7.11.13 (protein kinase C) inhibitor |
bisindolylmaleimide i | [no description available] | medium | 8 | 0 | | |
cariporide | [no description available] | medium | 1 | 0 | | |
emedastine | [no description available] | medium | 1 | 0 | benzimidazoles | anti-allergic agent; antipruritic drug; H1-receptor antagonist |
cupric acetate | [no description available] | medium | 2 | 0 | | |
formylmethionyl-leucyl-phenylalanine methyl ester | [no description available] | medium | 1 | 0 | peptide | |
ochratoxin a | [no description available] | medium | 2 | 0 | isochromanes; monocarboxylic acid amide; N-acyl-L-phenylalanine; organochlorine compound; phenylalanine derivative | Aspergillus metabolite; calcium channel blocker; carcinogenic agent; mycotoxin; nephrotoxin; Penicillium metabolite; teratogenic agent |
pentaerythritol | [no description available] | medium | 3 | 0 | primary alcohol; tetrol | flame retardant; laxative |
parecoxib | [no description available] | medium | 1 | 0 | isoxazoles; N-sulfonylcarboxamide | cyclooxygenase 2 inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug; prodrug |
bromazepam | [no description available] | medium | 1 | 0 | organic molecular entity | |
fendiline | [no description available] | medium | 1 | 0 | diarylmethane | |
oxfendazole | [no description available] | medium | 1 | 0 | benzimidazoles; carbamate ester; sulfoxide | antinematodal drug |
chlorprothixene | [no description available] | medium | 2 | 0 | chlorprothixene | |
pamaquine | [no description available] | medium | 1 | 0 | aminoquinoline | |
ht-2 toxin | [no description available] | medium | 1 | 0 | | |
t-2 toxin | [no description available] | medium | 1 | 0 | | |
4-nitrophenyl butyrate | [no description available] | medium | 1 | 0 | butyrate ester; C-nitro compound | |
dimedone | [no description available] | medium | 1 | 0 | | |
strombine | [no description available] | medium | 1 | 0 | | |
cupric chloride | [no description available] | medium | 2 | 0 | copper molecular entity; inorganic chloride | EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor |
2-butynedioic acid | [no description available] | medium | 1 | 0 | acetylenic compound; C4-dicarboxylic acid | |
aminoethylphosphonic acid | [no description available] | medium | 1 | 0 | phosphonic acids; primary amino compound; zwitterion | human metabolite; metabolite; mouse metabolite |
triphenylene | [no description available] | medium | 1 | 0 | ortho-fused polycyclic arene | |
phenylacetic acid | [no description available] | medium | 2 | 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 |
hypoxanthine | [no description available] | medium | 5 | 0 | nucleobase analogue; oxopurine; purine nucleobase | fundamental metabolite |
4-hydroxybenzoic acid | [no description available] | medium | 1 | 0 | monohydroxybenzoic acid | algal metabolite; plant metabolite |
histidylproline | [no description available] | medium | 1 | 0 | dipeptide zwitterion; dipeptide | metabolite |
angiotensin ii, des-asp(1)-des-arg(2)-ile(5)- | [no description available] | medium | 1 | 0 | organic molecular entity | |
n-(3-chlorophenyl)picolinamide | [no description available] | medium | 1 | 0 | | |
n,n',n''-triacetylfusarinine c | [no description available] | medium | 1 | 0 | iron coordination entity; organonitrogen compound | |
9-(2-hydroxy-3-nonyl)adenine | [no description available] | medium | 5 | 0 | | |
uk 453,061 | [no description available] | medium | 1 | 1 | aromatic ether | |
coumarin 153 | [no description available] | medium | 1 | 0 | 7-aminocoumarins | fluorochrome |
hydrogen cyanide | [no description available] | medium | 1 | 0 | hydracid; one-carbon compound | Escherichia coli metabolite; human metabolite; poison |
perhexiline | [no description available] | medium | 1 | 0 | piperidines | cardiovascular drug |
nsc 600032 | [no description available] | medium | 2 | 0 | | |
donepezil | [no description available] | medium | 2 | 0 | aromatic ether; indanones; piperidines; racemate | EC 3.1.1.7 (acetylcholinesterase) inhibitor; EC 3.1.1.8 (cholinesterase) inhibitor; nootropic agent |
limestone | [no description available] | medium | 2 | 0 | calcium salt; carbonate salt; inorganic calcium salt; one-carbon compound | antacid; fertilizer; food colouring; food firming agent |
androstan-3-ol | [no description available] | medium | 1 | 0 | 3-hydroxy steroid | androgen |
1-hexanol | [no description available] | medium | 1 | 0 | hexanol; primary alcohol | alarm pheromone; antibacterial agent; fragrance; plant metabolite |
veratryl alcohol | [no description available] | medium | 2 | 0 | benzyl alcohols; dimethoxybenzene; primary alcohol | fungal metabolite |
peptones | [no description available] | medium | 2 | 0 | | |
fh535 | [no description available] | medium | 1 | 0 | sulfonamide | |
sodium tungstate(vi) | [no description available] | medium | 2 | 0 | inorganic sodium salt | reagent |
4,4'-dimethoxytrityl cation | [no description available] | medium | 1 | 0 | | |
acyline | [no description available] | medium | 2 | 1 | | |
xantphos | [no description available] | medium | 1 | 0 | | |
ah 23848 | [no description available] | medium | 1 | 0 | (4Z)-7-{5-[([1,1'-biphenyl]-4-yl)methoxy]-2-(morpholin-4-yl)-3-oxocyclopentyl}hept-4-enoic acid | |
16,16-dimethylprostaglandin e2 | [no description available] | medium | 1 | 0 | cyclopentanones; monocarboxylic acid; prostanoid; secondary allylic alcohol | anti-ulcer drug; gastrointestinal drug; radiation protective agent |
peptide t1249 | [no description available] | medium | 1 | 0 | | |
7-amino-4-methylcoumarin | [no description available] | medium | 2 | 0 | 7-aminocoumarins | fluorochrome |
h-d-phe-pip-arg-pna | [no description available] | medium | 1 | 0 | | |
bisbenzimidazole | [no description available] | medium | 1 | 0 | bibenzimidazole; N-methylpiperazine | anthelminthic drug; fluorochrome |
temazepam | [no description available] | medium | 3 | 2 | benzodiazepine | |
hydroxypropyl-gamma-cyclodextrin | [no description available] | medium | 3 | 0 | | |
clavulanic acid | [no description available] | medium | 3 | 0 | oxapenam | antibacterial drug; anxiolytic drug; bacterial metabolite; EC 3.5.2.6 (beta-lactamase) inhibitor |
raptors | [no description available] | medium | 1 | 0 | ether; imidazolines; imidazolone; pyridinemonocarboxylic acid | |
aminolevulinic acid | [no description available] | medium | 4 | 0 | 4-oxo monocarboxylic acid; amino acid zwitterion; delta-amino acid | antineoplastic agent; dermatologic drug; Escherichia coli metabolite; human metabolite; mouse metabolite; photosensitizing agent; plant metabolite; prodrug; Saccharomyces cerevisiae metabolite |
ambroxol | [no description available] | medium | 1 | 0 | aromatic amine | |
dihydroergotamine | [no description available] | medium | 6 | 0 | ergot alkaloid; semisynthetic derivative | dopamine agonist; non-narcotic analgesic; serotonergic agonist; sympatholytic agent; vasoconstrictor agent |
dicyclohexylamine | [no description available] | medium | 2 | 0 | primary aliphatic amine | |
hexanitrostilbene | [no description available] | medium | 1 | 0 | | |
n-acetylglucosaminono-1,5-lactone o-(phenylcarbamoyl)oxime | [no description available] | medium | 1 | 0 | | |
l 744832 | [no description available] | medium | 1 | 0 | benzenes; ether; isopropyl ester; secondary carboxamide; sulfone; thiol | antineoplastic agent; EC 2.5.1.58 (protein farnesyltransferase) inhibitor; geroprotector |
guanosine diphosphate mannose | [no description available] | medium | 1 | 0 | GDP-D-mannose | Escherichia coli metabolite; human metabolite; mouse metabolite; plant metabolite |
o-iodoxybenzoic acid | [no description available] | medium | 1 | 0 | benziodoxole | EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor; oxidising agent |
1,4-dioxane | [no description available] | medium | 3 | 0 | dioxane; volatile organic compound | carcinogenic agent; metabolite; NMR chemical shift reference compound; non-polar solvent |
ammonium acetate | [no description available] | medium | 1 | 0 | acetate salt; ammonium salt | buffer; food acidity regulator |
o-bromobenzamide | [no description available] | medium | 1 | 0 | | |
potassium thiocyanate | [no description available] | medium | 2 | 0 | potassium salt | |
dibenzothiophene | [no description available] | medium | 1 | 0 | dibenzothiophenes; mancude organic heterotricyclic parent | keratolytic drug |
thiamine | [no description available] | medium | 6 | 0 | primary alcohol; vitamin B1 | Escherichia coli metabolite; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite |
coenzyme q10 | [no description available] | medium | 3 | 0 | ubiquinones | antioxidant; ferroptosis inhibitor; human metabolite |
didecyldimethylammonium | [no description available] | medium | 1 | 0 | quaternary ammonium salt | |
2-iodophenol | [no description available] | medium | 1 | 0 | 2-halophenol; iodophenol | |
formestane | [no description available] | medium | 38 | 6 | 17-oxo steroid; 3-oxo-Delta(4) steroid; enol; hydroxy steroid | antineoplastic agent; EC 1.14.14.14 (aromatase) inhibitor |
diacetyldichlorofluorescein | [no description available] | medium | 1 | 0 | | |
tert-butylhydroperoxide | [no description available] | medium | 1 | 0 | alkyl hydroperoxide | antibacterial agent; oxidising agent |
2',7'-bis(carboxyethyl)-5(6)-carboxyfluorescein | [no description available] | medium | 1 | 0 | | |
wortmannin | [no description available] | medium | 3 | 0 | acetate ester; cyclic ketone; delta-lactone; organic heteropentacyclic compound | anticoronaviral agent; antineoplastic agent; autophagy inhibitor; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; geroprotector; Penicillium metabolite; radiosensitizing agent |
1,1'-binaphthyl | [no description available] | medium | 1 | 0 | | |
ajoene | [no description available] | medium | 1 | 0 | sulfoxide | |
2-pentenenitrile | [no description available] | medium | 1 | 0 | | |
hepes | [no description available] | medium | 2 | 0 | HEPES; organosulfonic acid | |
mancozeb | [no description available] | medium | 1 | 0 | | |
1,4-butanediol | [no description available] | medium | 1 | 0 | butanediol; glycol | neurotoxin; prodrug; protic solvent |
benzoyltyrosine ethyl ester | [no description available] | medium | 1 | 0 | benzamides; ethyl ester; L-tyrosine derivative; phenols | chromogenic compound |
ipragliflozin | [no description available] | medium | 1 | 1 | glycoside | |
cesium | [no description available] | medium | 5 | 0 | alkali metal atom | |
1-naphthol | [no description available] | medium | 1 | 0 | naphthol | genotoxin; human xenobiotic metabolite |
salvianolic acid B | [no description available] | medium | 1 | 0 | 1-benzofurans; catechols; dicarboxylic acid; enoate ester; polyphenol | anti-inflammatory agent; antidepressant; antineoplastic agent; antioxidant; apoptosis inducer; autophagy inhibitor; cardioprotective agent; hepatoprotective agent; hypoglycemic agent; neuroprotective agent; osteogenesis regulator; plant metabolite |
technetium tc 99m exametazime | [no description available] | medium | 1 | 0 | | |
ancymidol | [no description available] | medium | 4 | 0 | pyrimidines; tertiary alcohol | cellulose synthesis inhibitor; gibberellin biosynthesis inhibitor; plant growth retardant |
1,4-diazepane | [no description available] | medium | 1 | 0 | | |
bakuchiol | [no description available] | medium | 1 | 0 | | |
cesium carbonate | [no description available] | medium | 1 | 0 | | |
sr 1078 | [no description available] | medium | 1 | 0 | | |
oxadixyl | [no description available] | medium | 1 | 0 | anilide fungicide; aromatic amide; carbohydrazide; ether; oxazolidinone | agrochemical |
azathioprine | [no description available] | medium | 3 | 0 | aryl sulfide; C-nitro compound; imidazoles; thiopurine | antimetabolite; antineoplastic agent; carcinogenic agent; DNA synthesis inhibitor; hepatotoxic agent; immunosuppressive agent; prodrug |
diapep 277 | [no description available] | medium | 1 | 0 | | |
propamidine isethionate | [no description available] | medium | 1 | 0 | guanidinium salt; organosulfonate salt | antimicrobial agent; antiseptic drug |
loxtidine | [no description available] | medium | 46 | 0 | aromatic ether; piperidines; primary alcohol; triazoles | H2-receptor antagonist |
chlorophyll b | [no description available] | medium | 2 | 0 | chlorophyll | cofactor |
homoserine | [no description available] | medium | 1 | 0 | amino acid zwitterion; homoserine | algal metabolite; Escherichia coli metabolite; human metabolite; Saccharomyces cerevisiae metabolite |
gadolinium dtpa | [no description available] | medium | 2 | 0 | gadolinium coordination entity | MRI contrast agent |
tipifarnib | [no description available] | medium | 3 | 1 | imidazoles; monochlorobenzenes; primary amino compound; quinolone | antineoplastic agent; apoptosis inducer; EC 2.5.1.58 (protein farnesyltransferase) inhibitor |
chromated copper arsenate | [no description available] | medium | 1 | 0 | | |
diacerein | [no description available] | medium | 1 | 0 | anthraquinone | |
tolterodine tartrate | [no description available] | medium | 1 | 0 | tartrate salt | |
tamsulosin | [no description available] | medium | 1 | 0 | 5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide | alpha-adrenergic antagonist; antineoplastic agent |
phenylpropanolamine | [no description available] | medium | 1 | 0 | amphetamines; phenethylamine alkaloid | plant metabolite |
cloxacillin | [no description available] | medium | 2 | 0 | penicillin allergen; penicillin; semisynthetic derivative | antibacterial agent; antibacterial drug |
cinacalcet | [no description available] | medium | 1 | 0 | (trifluoromethyl)benzenes; naphthalenes; secondary amino compound | calcimimetic; P450 inhibitor |
xanthosine 5'-triphosphate | [no description available] | medium | 1 | 0 | purine ribonucleoside 5'-monophosphate; xanthosine 5'-phosphate | Escherichia coli metabolite; metabolite; mouse metabolite |
xanthine | [no description available] | medium | 2 | 0 | xanthine | Saccharomyces cerevisiae metabolite |
1-naphthaleneacetic acid | [no description available] | medium | 1 | 0 | naphthylacetic acid | synthetic auxin |
castasterone | [no description available] | medium | 1 | 0 | 22-hydroxy steroid; 23-hydroxy steroid; 2alpha-hydroxy steroid; 3alpha-hydroxy steroid; 6-oxo steroid; brassinosteroid | plant growth stimulator |
isoproterenol | [no description available] | medium | 22 | 0 | catechols; secondary alcohol; secondary amino compound | beta-adrenergic agonist; bronchodilator agent; cardiotonic drug; sympathomimetic agent |
denopamine | [no description available] | medium | 1 | 0 | dimethoxybenzene | |
methanesulfonic acid | [no description available] | medium | 2 | 0 | alkanesulfonic acid; one-carbon compound | Escherichia coli metabolite |
neuropeptide y | [no description available] | medium | 4 | 0 | | |
bibp 3226 | [no description available] | medium | 1 | 0 | | |
peptide yy | [no description available] | medium | 1 | 0 | | |
trypan blue | [no description available] | medium | 1 | 0 | | |
rimantadine | [no description available] | medium | 1 | 0 | alkylamine | |
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 |
2-aminoindan-2-phosphonic acid | [no description available] | medium | 1 | 0 | | |
2-phenylbenzothiazole | [no description available] | medium | 1 | 0 | | |
4-(n-methyl-n-nitrosamino)-1-(3-pyridyl)-1-butanone | [no description available] | medium | 1 | 0 | nitrosamine; pyridines | |
isoprocarb | [no description available] | medium | 1 | 0 | carbamate ester | agrochemical; carbamate insecticide; EC 3.1.1.7 (acetylcholinesterase) inhibitor |
hexafluoron | [no description available] | medium | 1 | 0 | aromatic ether; benzoylurea insecticide; dichlorobenzene; N-acylurea; organochlorine insecticide; organofluorine insecticide | |
terbutylazine | [no description available] | medium | 2 | 0 | chloro-1,3,5-triazine; diamino-1,3,5-triazine | environmental contaminant; herbicide; xenobiotic |
pendimethalin | [no description available] | medium | 2 | 0 | C-nitro compound; secondary amino compound; substituted aniline | agrochemical; environmental contaminant; herbicide |
orotic acid | [no description available] | medium | 2 | 0 | pyrimidinemonocarboxylic acid | Escherichia coli metabolite; metabolite; mouse metabolite |
clinafloxacin | [no description available] | medium | 1 | 0 | quinolines | |
cyclohexene | [no description available] | medium | 2 | 0 | cycloalkene | |
bretazenil | [no description available] | medium | 5 | 0 | | |
propamidine | [no description available] | medium | 2 | 0 | aromatic ether; guanidines; polyether | antimicrobial agent; antiseptic drug |
cilostazol | [no description available] | medium | 2 | 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 |
promegestone | [no description available] | medium | 1 | 0 | 20-oxo steroid; 3-oxo-Delta(4) steroid | antineoplastic agent; progesterone receptor agonist; progestin |
telapristone acetate | [no description available] | medium | 1 | 0 | steroid ester | |
mangiferin | [no description available] | medium | 1 | 0 | C-glycosyl compound; xanthones | anti-inflammatory agent; antioxidant; hypoglycemic agent; plant metabolite |
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 |
4,5-dicyanoimidazole | [no description available] | medium | 1 | 0 | | |
tolcapone | [no description available] | medium | 1 | 0 | 2-nitrophenols; benzophenones; catechols | antiparkinson drug; EC 2.1.1.6 (catechol O-methyltransferase) inhibitor |
piroximone | [no description available] | medium | 1 | 0 | | |
ns 11394 | [no description available] | medium | 2 | 0 | | |
alx-0600 | [no description available] | medium | 1 | 0 | polypeptide | antioxidant; glucagon-like peptide-2 receptor agonist; metabolite; protective agent |
3-methyladenine | [no description available] | medium | 1 | 0 | | |
adefovir dipivoxil | [no description available] | medium | 2 | 0 | 6-aminopurines; carbonate ester; ether; organic phosphonate | antiviral drug; DNA synthesis inhibitor; HIV-1 reverse transcriptase inhibitor; nephrotoxic agent; prodrug |
flecainide | [no description available] | medium | 1 | 0 | aromatic ether; monocarboxylic acid amide; organofluorine compound; piperidines | anti-arrhythmia drug |
clofilium | [no description available] | medium | 1 | 0 | benzenes; organic amino compound | |
2-chloro-n(6)-(3-iodobenzyl)adenosine-5'-n-methyluronamide | [no description available] | medium | 6 | 1 | | |
(3S,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid | [no description available] | medium | 1 | 0 | (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid | |
desogestrel | [no description available] | medium | 2 | 2 | 17beta-hydroxy steroid; terminal acetylenic compound | contraceptive drug; progestin; synthetic oral contraceptive |
eleutherin | [no description available] | medium | 1 | 0 | benzoisochromanequinone; p-quinones | |
isoeleutherin | [no description available] | medium | 1 | 0 | | |
antalarmin | [no description available] | medium | 2 | 0 | pyrrolopyrimidine; tertiary amino compound | corticotropin-releasing factor receptor antagonist |
perindopril | [no description available] | medium | 1 | 0 | alpha-amino acid ester; dicarboxylic acid monoester; ethyl ester; organic heterobicyclic compound | antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor |
thioacetanilide | [no description available] | medium | 1 | 0 | | |
idph-791 | [no description available] | medium | 4 | 0 | | |
fexinidazole | [no description available] | medium | 1 | 0 | | |
nickel monoxide | [no description available] | medium | 1 | 0 | | |
5-thio-d-glucose | [no description available] | medium | 1 | 0 | | |
n-acetylglucopyranosylamine | [no description available] | medium | 1 | 0 | | |
t 0070907 | [no description available] | medium | 1 | 0 | carbonyl compound; organohalogen compound | |
cyclopropane | [no description available] | medium | 1 | 0 | cycloalkane; cyclopropanes | inhalation anaesthetic |
alpha-cyclodextrin | [no description available] | medium | 1 | 0 | cyclodextrin | |
melamine | [no description available] | medium | 1 | 0 | triamino-1,3,5-triazine | xenobiotic metabolite |
dichlorophen | [no description available] | medium | 1 | 0 | bridged diphenyl fungicide; diarylmethane | |
clorophene | [no description available] | medium | 1 | 0 | | |
hippuric acid | [no description available] | medium | 1 | 0 | N-acylglycine | human blood serum metabolite; uremic toxin |
4-cymene | [no description available] | medium | 1 | 0 | monoterpene; toluenes | human urinary metabolite; plant metabolite; volatile oil component |
triethanolamine | [no description available] | medium | 1 | 0 | amino alcohol; tertiary amino compound; triol | buffer; surfactant |
heroin | [no description available] | medium | 1 | 0 | morphinane alkaloid | mu-opioid receptor agonist; opioid analgesic; prodrug |
4-chlorobiphenyl | [no description available] | medium | 1 | 0 | monochlorobiphenyl | |
17-octadecynoic acid | [no description available] | medium | 2 | 0 | acetylenic fatty acid; long-chain fatty acid; monounsaturated fatty acid; terminal acetylenic compound | EC 1.14.14.94 (leukotriene-B4 20-monooxygenase) inhibitor; EC 1.14.15.3 (alkane 1-monooxygenase) inhibitor; P450 inhibitor |
shogaol | [no description available] | medium | 1 | 0 | enone; monomethoxybenzene; phenols | |
vinyl chloride | [no description available] | medium | 1 | 0 | chloroethenes; gas molecular entity; monohaloethene | carcinogenic agent |
decaprenoic acid | [no description available] | medium | 1 | 0 | monoterpenoid | |
troleandomycin | [no description available] | medium | 2 | 0 | acetate ester; epoxide; macrolide antibiotic; monosaccharide derivative; polyketide; semisynthetic derivative | EC 1.14.13.97 (taurochenodeoxycholate 6alpha-hydroxylase) inhibitor; xenobiotic |
ellipticine | [no description available] | medium | 1 | 0 | indole alkaloid; organic heterotetracyclic compound; organonitrogen heterocyclic compound; polycyclic heteroarene | antineoplastic agent; plant metabolite |
2,3,7,8-tetrabromodibenzo-4-dioxin | [no description available] | medium | 1 | 0 | dibenzodioxine; organobromine compound | |
zinc sulfate | [no description available] | medium | 1 | 0 | metal sulfate; zinc molecular entity | fertilizer |
hecogenin | [no description available] | medium | 1 | 0 | triterpenoid | |
sapogenins | [no description available] | medium | 1 | 0 | | |
3-nitrotyrosine | [no description available] | medium | 2 | 1 | 2-nitrophenols; C-nitro compound; nitrotyrosine; non-proteinogenic alpha-amino acid | |
vinyl ether | [no description available] | medium | 1 | 0 | ether | |
psn 632408 | [no description available] | medium | 1 | 0 | | |
tyloxapol | [no description available] | medium | 1 | 0 | | |
cobalt phthalocyanine | [no description available] | medium | 1 | 0 | | |
ergotamine | [no description available] | medium | 9 | 3 | peptide ergot alkaloid | alpha-adrenergic agonist; mycotoxin; non-narcotic analgesic; oxytocic; serotonergic agonist; vasoconstrictor agent |
ketotifen | [no description available] | medium | 9 | 0 | cyclic ketone; olefinic compound; organic heterotricyclic compound; organosulfur heterocyclic compound; piperidines; tertiary amino compound | anti-asthmatic drug; H1-receptor antagonist |
1-methyl-3-isobutylxanthine | [no description available] | medium | 9 | 0 | 3-isobutyl-1-methylxanthine | |
4-chloroindole-3-acetic acid | [no description available] | medium | 1 | 0 | chloroindole-3-acetic acid | auxin |
astemizole | [no description available] | medium | 2 | 0 | benzimidazoles; piperidines | anti-allergic agent; anticoronaviral agent; H1-receptor antagonist |
cisapride | [no description available] | medium | 1 | 0 | benzamides | |
r 59949 | [no description available] | medium | 1 | 0 | diarylmethane | |
farnesol | [no description available] | medium | 4 | 0 | farnesol | plant metabolite |
r 59022 | [no description available] | medium | 2 | 0 | diarylmethane | |
sc-10 | [no description available] | medium | 1 | 0 | naphthalenes; sulfonic acid derivative | |
contrast agent p792 | [no description available] | medium | 2 | 0 | | |
zm 189154 | [no description available] | medium | 2 | 0 | | |
antarelix | [no description available] | medium | 1 | 0 | | |
quinolinic acid | [no description available] | medium | 9 | 0 | pyridinedicarboxylic acid | Escherichia coli metabolite; human metabolite; mouse metabolite; NMDA receptor agonist |
neticonazole | [no description available] | medium | 1 | 0 | aromatic ether; benzenes; conazole antifungal drug; enamine; imidazole antifungal drug; imidazoles; methyl sulfide | antifungal drug; EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor |
bromocriptine | [no description available] | medium | 3 | 0 | indole alkaloid | antidyskinesia agent; antiparkinson drug; dopamine agonist; hormone antagonist |
pregnanolone | [no description available] | medium | 5 | 0 | 3-hydroxy-5beta-pregnan-20-one; 3alpha-hydroxy steroid | human metabolite; intravenous anaesthetic; sedative |
sodium sulfide | [no description available] | medium | 1 | 0 | | |
l 663536 | [no description available] | medium | 10 | 0 | aryl sulfide; indoles; monocarboxylic acid; monochlorobenzenes | antineoplastic agent; EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor; leukotriene antagonist |
r-106 | [no description available] | medium | 1 | 0 | | |
l 368899 | [no description available] | medium | 1 | 0 | | |
2,2-dichloroacetamide | [no description available] | medium | 1 | 0 | | |
mannose-6-phosphate | [no description available] | medium | 1 | 0 | D-mannopyranose 6-phosphate | |
aa 861 | [no description available] | medium | 4 | 0 | 1,4-benzoquinones; acetylenic compound; primary alcohol | EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor; ferroptosis inhibitor |
doxazosin | [no description available] | medium | 1 | 1 | aromatic amine; benzodioxine; monocarboxylic acid amide; N-acylpiperazine; N-arylpiperazine; quinazolines | alpha-adrenergic antagonist; antihyperplasia drug; antihypertensive agent; antineoplastic agent; vasodilator agent |
mesotrione | [no description available] | medium | 1 | 0 | aromatic ketone; beta-triketone; C-nitro compound; sulfone | carotenoid biosynthesis inhibitor; EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor; environmental contaminant; herbicide; xenobiotic |
strontium | [no description available] | medium | 1 | 0 | alkaline earth metal atom | |
barium | [no description available] | medium | 4 | 0 | alkaline earth metal atom; elemental barium | |
2-aminoethoxydiphenyl borate | [no description available] | medium | 4 | 0 | organoboron compound; primary amino compound | calcium channel blocker; IP3 receptor antagonist; potassium channel opener |
rmi 12330a | [no description available] | medium | 3 | 0 | | |
pirarubicin | [no description available] | medium | 1 | 0 | anthracycline | |
tak 187 | [no description available] | medium | 6 | 0 | | |
2-methylthio-atp | [no description available] | medium | 1 | 0 | | |
adp beta s | [no description available] | medium | 3 | 0 | | |
sertindole | [no description available] | medium | 1 | 0 | heteroarylpiperidine; imidazolidinone; organochlorine compound; organofluorine compound; phenylindole | alpha-adrenergic antagonist; H1-receptor antagonist; second generation antipsychotic; serotonergic antagonist |
putrescine | [no description available] | medium | 2 | 0 | alkane-alpha,omega-diamine | antioxidant; fundamental metabolite |
enprofylline | [no description available] | medium | 5 | 0 | oxopurine | anti-arrhythmia drug; anti-asthmatic drug; bronchodilator agent; non-steroidal anti-inflammatory drug |
atl 146e | [no description available] | medium | 6 | 0 | | |
diethyl maleate | [no description available] | medium | 1 | 0 | ethyl ester; maleate ester | glutathione depleting agent |
bq 123 | [no description available] | medium | 1 | 0 | cyclic peptide | |
lactacystin | [no description available] | medium | 1 | 0 | lactam; S-substituted L-cysteine | |
bay 41-4109 | [no description available] | medium | 1 | 0 | | |
phenmedipham | [no description available] | medium | 1 | 0 | carbamate ester | environmental contaminant; herbicide; xenobiotic |
1-(2-(3-(4-methoxyphenyl)propoxy)-4-methoxyphenylethyl)-1h-imidazole | [no description available] | medium | 5 | 0 | ether; imidazoles; monomethoxybenzene | TRP channel blocker |
refludan | [no description available] | medium | 1 | 0 | | |
hirudin | [no description available] | medium | 2 | 0 | | |
mulundocandin | [no description available] | medium | 1 | 0 | | |
urethane | [no description available] | medium | 4 | 0 | carbamate ester | fungal metabolite; mutagen |
desferrithiocin | [no description available] | medium | 2 | 0 | | |
nebularine | [no description available] | medium | 1 | 0 | purine ribonucleoside; purines D-ribonucleoside | fungal metabolite |
dihydroergocristine | [no description available] | medium | 1 | 0 | ergot alkaloid | adrenergic antagonist; vasodilator agent |
thapsigargin | [no description available] | medium | 14 | 0 | butyrate ester; organic heterotricyclic compound; sesquiterpene lactone | calcium channel blocker; EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor |
mecamylamine | [no description available] | medium | 1 | 0 | primary aliphatic amine | |
etiocholanolone | [no description available] | medium | 2 | 0 | 17-oxo steroid; 3alpha-hydroxy steroid; androstanoid | human metabolite; mouse metabolite |
androstane-3,17-dione, (5alpha)-isomer | [no description available] | medium | 2 | 0 | 3-oxo-5alpha-steroid; androstane-3,17-dione | mouse metabolite |
furafylline | [no description available] | medium | 1 | 0 | oxopurine | |
em 800 | [no description available] | medium | 1 | 0 | | |
phentin acetate | [no description available] | medium | 2 | 0 | acetate ester; organotin compound | antifungal agrochemical |
tetramethrin | [no description available] | medium | 1 | 0 | cyclopropanecarboxylate ester; maleimides; phthalimide insecticide | pyrethroid ester insecticide |
phenylpiperazine | [no description available] | medium | 1 | 0 | | |
cgs 24012 | [no description available] | medium | 5 | 0 | | |
1-chloronaphthalene | [no description available] | medium | 1 | 0 | | |
2-chloronaphthalene | [no description available] | medium | 1 | 0 | | |
phenanthrene | [no description available] | medium | 5 | 0 | ortho-fused polycyclic arene; ortho-fused tricyclic hydrocarbon; phenanthrenes | environmental contaminant; mouse metabolite |
8-epi-prostaglandin f2alpha | [no description available] | medium | 1 | 0 | F2-isoprostane | biomarker; bronchoconstrictor agent; vasoconstrictor agent |
epidepride | [no description available] | medium | 1 | 0 | dimethoxybenzene | |
4-(3-butoxy-4-methoxybenzyl)-2-imidazolidinone | [no description available] | medium | 5 | 0 | methoxybenzenes | |
s-trans,trans-farnesylthiosalicylic acid | [no description available] | medium | 1 | 0 | sesquiterpenoid | |
cortodoxone | [no description available] | medium | 3 | 1 | deoxycortisol; glucocorticoid; primary alpha-hydroxy ketone; tertiary alpha-hydroxy ketone | human metabolite; mouse metabolite |
oxotremorine | [no description available] | medium | 3 | 0 | N-alkylpyrrolidine | |
n-(2,6-difluorophenyl)-5-methyl(1,2,4)-triazol(1,5-a)pyrimidine-2-sulfonamide | [no description available] | medium | 1 | 0 | sulfonamide | |
n-(1-methyl-2-phenylethyl)adenosine | [no description available] | medium | 6 | 0 | | |
n(6)-cyclohexyladenosine | [no description available] | medium | 11 | 0 | | |
megestrol | [no description available] | medium | 6 | 3 | 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 |
anisyl alcohol | [no description available] | medium | 1 | 0 | benzyl alcohols | |
phenolsulfonphthalein | [no description available] | medium | 2 | 0 | 2,1-benzoxathiole; arenesulfonate ester; phenols; sultone | acid-base indicator; diagnostic agent; two-colour indicator |
3-hydroxyanthranilic acid | [no description available] | medium | 1 | 0 | aminobenzoic acid; monohydroxybenzoic acid | human metabolite; mouse metabolite |
jjc 323 | [no description available] | medium | 2 | 0 | | |
phenylthiourea | [no description available] | medium | 1 | 0 | thioureas | EC 1.14.18.1 (tyrosinase) inhibitor |
lonidamine | [no description available] | medium | 1 | 0 | dichlorobenzene; indazoles; monocarboxylic acid | antineoplastic agent; antispermatogenic agent; EC 2.7.1.1 (hexokinase) inhibitor; geroprotector |
mrs 1523 | [no description available] | medium | 3 | 0 | | |
moclobemide | [no description available] | medium | 4 | 1 | benzamides; monochlorobenzenes; morpholines | antidepressant; environmental contaminant; xenobiotic |
diethylstilbestrol | [no description available] | medium | 4 | 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 |
stilbamidine | [no description available] | medium | 1 | 0 | | |
1,4-cyclohexanediol | [no description available] | medium | 1 | 0 | | |
bromoacetate | [no description available] | medium | 1 | 0 | carboxylic acid; organohalogen compound | |
arsphenamine | [no description available] | medium | 1 | 0 | | |
fluoroacetic acid | [no description available] | medium | 1 | 0 | haloacetic acid; organofluorine compound | EC 4.2.1.3 (aconitate hydratase) inhibitor |
resorcinol | [no description available] | medium | 1 | 0 | benzenediol; phenolic donor; resorcinols | erythropoietin inhibitor; sensitiser |
potassium cyanide | [no description available] | medium | 2 | 0 | cyanide salt; one-carbon compound; potassium salt | EC 1.15.1.1 (superoxide dismutase) inhibitor; EC 1.9.3.1 (cytochrome c oxidase) inhibitor; neurotoxin |
vitamin k semiquinone radical | [no description available] | medium | 7 | 0 | | |
diphenylmethane | [no description available] | medium | 1 | 0 | diarylmethane | |
methenamine | [no description available] | medium | 1 | 0 | polyazaalkane; polycyclic cage; tetramine | antibacterial drug |
tert-butylbicyclophosphorothionate | [no description available] | medium | 7 | 0 | organic thiophosphate | |
tungsten | [no description available] | medium | 1 | 0 | chromium group element atom | micronutrient |
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 |
salicylanilide | [no description available] | medium | 1 | 0 | benzanilide fungicide; salicylamides; salicylanilides | |
thiethylperazine | [no description available] | medium | 1 | 0 | N-methylpiperazine; phenothiazines | antiemetic; dopaminergic antagonist; histamine antagonist; muscarinic antagonist; phenothiazine antipsychotic drug; serotonergic antagonist |
hydroxyzine | [no description available] | medium | 3 | 0 | hydroxyether; monochlorobenzenes; N-alkylpiperazine | anticoronaviral agent; antipruritic drug; anxiolytic drug; dermatologic drug; H1-receptor antagonist |
perphenazine | [no description available] | medium | 1 | 0 | N-(2-hydroxyethyl)piperazine; N-alkylpiperazine; organochlorine compound; phenothiazines | antiemetic; dopaminergic antagonist; phenothiazine antipsychotic drug |
hydroxystilbamidine | [no description available] | medium | 1 | 0 | | |
methylthiouracil | [no description available] | medium | 4 | 0 | pyrimidone | |
ethionine | [no description available] | medium | 3 | 0 | S-ethylhomocysteine | antimetabolite; carcinogenic agent |
furaldehyde | [no description available] | medium | 1 | 0 | aldehyde; furans | Maillard reaction product; metabolite |
5-nitro-2-furaldehyde | [no description available] | medium | 1 | 0 | C-nitro compound; furans | |
indophenol | [no description available] | medium | 4 | 0 | quinone imine | dye |
pyridoxal | [no description available] | medium | 2 | 0 | hydroxymethylpyridine; methylpyridines; monohydroxypyridine; pyridinecarbaldehyde; vitamin B6 | cofactor; Escherichia coli metabolite; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite |
levulinic acid | [no description available] | medium | 1 | 0 | oxopentanoic acid; straight-chain saturated fatty acid | plant metabolite |
phenylhydrazine | [no description available] | medium | 3 | 0 | phenylhydrazines | xenobiotic |
quinacrine | [no description available] | medium | 9 | 0 | acridines; aromatic ether; organochlorine compound; tertiary amino compound | antimalarial; EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor |
hydrobromic acid | [no description available] | medium | 1 | 0 | gas molecular entity; hydrogen halide; mononuclear parent hydride | mouse metabolite |
ethylamine | [no description available] | medium | 1 | 0 | primary aliphatic amine | human metabolite |
allylisopropylacetamide | [no description available] | medium | 6 | 0 | | |
apronalide | [no description available] | medium | 1 | 0 | N-acylurea | |
quinapril | [no description available] | medium | 1 | 1 | dicarboxylic acid monoester; ethyl ester; isoquinolines; tertiary carboxamide | antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; prodrug |
iloprost | [no description available] | medium | 5 | 0 | carbobicyclic compound; monocarboxylic acid; secondary alcohol | platelet aggregation inhibitor; vasodilator agent |
2-methyl-3-furanthiol | [no description available] | medium | 1 | 0 | heteroarene | |
furfuryl mercaptan | [no description available] | medium | 1 | 0 | heteroarene | |
chlorodiphenyl (54% chlorine) | [no description available] | medium | 1 | 0 | | |
10,10'-dimethyl-9,9'-biacridinium | [no description available] | medium | 3 | 0 | | |
ibopamine | [no description available] | medium | 2 | 2 | benzoate ester; phenols | |
deoxyepinephrine | [no description available] | medium | 2 | 2 | catecholamine | |
vanillyl alcohol | [no description available] | medium | 2 | 0 | benzyl alcohols; guaiacols | plant metabolite |
indinavir sulfate | [no description available] | medium | 1 | 1 | dicarboxylic acid diamide; N-(2-hydroxyethyl)piperazine; piperazinecarboxamide | HIV protease inhibitor |
dichlorfop-methyl | [no description available] | medium | 1 | 0 | aromatic ether; dichlorobenzene; diether; methyl ester | |
fura-2 | [no description available] | medium | 9 | 0 | | |
7-nitroindazole | [no description available] | medium | 1 | 0 | | |
ryanodine | [no description available] | medium | 2 | 0 | | |
tetracaine | [no description available] | medium | 1 | 0 | benzoate ester; tertiary amino compound | local anaesthetic |
cystine | [no description available] | medium | 1 | 0 | | |
isopentenyl pyrophosphate | [no description available] | medium | 1 | 0 | prenol phosphate | antigen; antioxidant; epitope; Escherichia coli metabolite; mouse metabolite; phosphoantigen |
u 73122 | [no description available] | medium | 3 | 0 | aromatic ether; aza-steroid; maleimides | EC 3.1.4.11 (phosphoinositide phospholipase C) inhibitor |
1-(3-chlorophenyl)piperazine | [no description available] | medium | 18 | 5 | monochlorobenzenes; N-arylpiperazine | drug metabolite; environmental contaminant; serotonergic agonist; xenobiotic |
4-oxothiazolidine | [no description available] | medium | 1 | 0 | | |
sch 37224 | [no description available] | medium | 2 | 0 | | |
strychnine | [no description available] | medium | 7 | 0 | monoterpenoid indole alkaloid; organic heteroheptacyclic compound | avicide; cholinergic antagonist; glycine receptor antagonist; neurotransmitter agent; rodenticide |
bay-k-8644 | [no description available] | medium | 2 | 0 | (trifluoromethyl)benzenes; C-nitro compound; dihydropyridine; methyl ester | |
stigmasterol | [no description available] | medium | 2 | 0 | 3beta-hydroxy-Delta(5)-steroid; 3beta-sterol; phytosterols; stigmastane sterol | plant metabolite |
gamma-sitosterol | [no description available] | medium | 1 | 0 | 3beta-hydroxy-Delta(5)-steroid; 3beta-sterol; phytosterols | marine metabolite; plant metabolite |
cytellin | [no description available] | medium | 2 | 0 | | |
hematoporphyrin | [no description available] | medium | 1 | 0 | | |
testosterone propionate | [no description available] | medium | 1 | 0 | steroid ester | |
7-hydroxy-4-trifluoromethylcoumarin | [no description available] | medium | 1 | 0 | | |
trifluoperazine | [no description available] | medium | 1 | 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 |
1-aminocyclopropane-1-carboxylic acid | [no description available] | medium | 2 | 0 | amino acid zwitterion; monocarboxylic acid; non-proteinogenic alpha-amino acid | ethylene releasers; plant metabolite |
carbonic acid | [no description available] | medium | 1 | 0 | carbon oxoacid; chalcocarbonic acid | mouse metabolite |
phenoxyethanol | [no description available] | medium | 1 | 0 | aromatic ether; glycol ether; primary alcohol | antiinfective agent; central nervous system depressant |
acenaphthene | [no description available] | medium | 1 | 0 | acenaphthenes | |
dodecanedioic acid | [no description available] | medium | 1 | 0 | alpha,omega-dicarboxylic acid; dicarboxylic fatty acid | EC 1.1.1.1 (alcohol dehydrogenase) inhibitor; human metabolite |
meperidine | [no description available] | medium | 1 | 0 | ethyl ester; piperidinecarboxylate ester; tertiary amino compound | antispasmodic drug; kappa-opioid receptor agonist; mu-opioid receptor agonist; opioid analgesic |
n-benzyl-1-aminobenzotriazole | [no description available] | medium | 14 | 0 | | |
benzphetamine | [no description available] | medium | 2 | 0 | amphetamines; tertiary amine | adrenergic uptake inhibitor; appetite depressant; dopamine uptake inhibitor; sympathomimetic agent |
7-ethoxy-4-trifluoromethylcoumarin | [no description available] | medium | 2 | 0 | | |
3-(2-carboxypiperazin-4-yl)propyl-1-phosphonic acid | [no description available] | medium | 3 | 0 | | |
remoxipride | [no description available] | medium | 2 | 0 | dimethoxybenzene | |
disperse blue 1 | [no description available] | medium | 1 | 0 | anthraquinone | |
dihydroxyacetone | [no description available] | medium | 1 | 0 | ketotriose; primary alpha-hydroxy ketone | antifungal agent; Escherichia coli metabolite; human metabolite; metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite |
motilin | [no description available] | medium | 1 | 0 | | |
ra vii | [no description available] | medium | 2 | 0 | | |
bucladesine | [no description available] | medium | 12 | 0 | 3',5'-cyclic purine nucleotide | |
staurosporine aglycone | [no description available] | medium | 2 | 0 | | |
adenosine kinase | [no description available] | medium | 4 | 0 | | |
tricyclazole | [no description available] | medium | 1 | 0 | triazolobenzothiazole | antifungal agrochemical; melanin synthesis inhibitor |
vosaroxin | [no description available] | medium | 1 | 0 | | |
2,2-bis(bromomethyl)-1,3-propanediol | [no description available] | medium | 3 | 0 | primary alcohol | |
aminopyrine | [no description available] | medium | 11 | 0 | pyrazolone; tertiary amino compound | antipyretic; environmental contaminant; non-narcotic analgesic; non-steroidal anti-inflammatory drug; xenobiotic |
phenylmethanesulfonic acid | [no description available] | medium | 1 | 0 | | |
ns 1619 | [no description available] | medium | 1 | 0 | (trifluoromethyl)benzenes; benzimidazoles; phenols | potassium channel opener |
cyclothiazide | [no description available] | medium | 1 | 0 | benzothiadiazine | antihypertensive agent; diuretic |
2-(2,3-dicarboxycyclopropyl)glycine | [no description available] | medium | 1 | 0 | | |
iodonitrotetrazolium | [no description available] | medium | 1 | 0 | organic chloride salt | histological dye |
methyl bensulfuron | [no description available] | medium | 1 | 0 | aromatic ether; methyl ester; N-sulfonylurea; pyrimidines | agrochemical; EC 2.2.1.6 (acetolactate synthase) inhibitor; herbicide |
schizandrin a | [no description available] | medium | 1 | 0 | | |
schizandrin b | [no description available] | medium | 2 | 0 | | |
ginkgolide a | [no description available] | medium | 2 | 0 | diterpene lactone | |
14-deoxyandrographolide | [no description available] | medium | 1 | 0 | | |
8-cyclopropyltheophylline | [no description available] | medium | 1 | 0 | | |
pamidronate | [no description available] | medium | 4 | 0 | phosphonoacetic acid | |
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 |
5-carboxamidotryptamine | [no description available] | medium | 2 | 0 | tryptamines | |
gr 127935 | [no description available] | medium | 1 | 0 | 1,2,4-oxadiazole; benzamides; N-alkylpiperazine; N-arylpiperazine | |
l 772405 | [no description available] | medium | 2 | 0 | | |
chicoric acid | [no description available] | medium | 1 | 0 | organooxygen compound | geroprotector; HIV-1 integrase inhibitor |
e 6123 | [no description available] | medium | 27 | 0 | | |
pd 123319 | [no description available] | medium | 1 | 0 | imidazopyridine | angiotensin receptor antagonist; endothelin receptor antagonist; vasoconstrictor agent |
candesartan cilexetil | [no description available] | medium | 2 | 0 | biphenyls | |
ono 1078 | [no description available] | medium | 5 | 0 | chromones | |
s 145 | [no description available] | medium | 4 | 0 | monoterpenoid | |
2-(2-(4-chlorophenyl)ethoxy)adenosine | [no description available] | medium | 1 | 0 | | |
5-phenyl-1-pentyne | [no description available] | medium | 1 | 0 | | |
4-vinylphenol | [no description available] | medium | 1 | 0 | phenols | human urinary metabolite; human xenobiotic metabolite |
tolfenamic acid | [no description available] | medium | 3 | 1 | aminobenzoic acid; organochlorine compound; secondary amino compound | EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; EC 2.7.1.33 (pantothenate kinase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug |
rofecoxib | [no description available] | medium | 2 | 2 | butenolide; sulfone | analgesic; cyclooxygenase 2 inhibitor; non-steroidal anti-inflammatory drug |
amsacrine | [no description available] | medium | 2 | 0 | acridines; aromatic ether; sulfonamide | antineoplastic agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor |
razoxane | [no description available] | medium | 1 | 0 | N-alkylpiperazine | |
hydroxyindoleacetic acid | [no description available] | medium | 4 | 0 | indole-3-acetic acids | drug metabolite; human metabolite; mouse metabolite |
alpha-methyltyrosine methyl ester | [no description available] | medium | 1 | 0 | | |
linsidomine | [no description available] | medium | 22 | 0 | morpholines | |
molsidomine | [no description available] | medium | 23 | 0 | ethyl ester; morpholines; oxadiazole; zwitterion | antioxidant; apoptosis inhibitor; cardioprotective agent; nitric oxide donor; vasodilator agent |
yessotoxin | [no description available] | medium | 1 | 0 | ciguatoxin | |
norvaline | [no description available] | medium | 1 | 0 | 2-aminopentanoic acid; L-alpha-amino acid zwitterion | bacterial metabolite; hypoglycemic agent; neuroprotective agent |
norleucine | [no description available] | medium | 2 | 0 | 2-aminohexanoic acid; L-alpha-amino acid zwitterion; non-proteinogenic L-alpha-amino acid | |
steviolbioside | [no description available] | medium | 1 | 0 | monocarboxylic acid anion | |
steviol | [no description available] | medium | 1 | 0 | bridged compound; ent-kaurane diterpenoid; monocarboxylic acid; tertiary allylic alcohol; tetracyclic diterpenoid | antineoplastic agent |
stevioside | [no description available] | medium | 1 | 0 | beta-D-glucoside; bridged compound; diterpene glycoside; ent-kaurane diterpenoid; tetracyclic diterpenoid | anti-inflammatory agent; antineoplastic agent; antioxidant; hypoglycemic agent; plant metabolite; sweetening agent |
pyridinoline | [no description available] | medium | 2 | 0 | organonitrogen compound; organooxygen compound | |
pefloxacin | [no description available] | medium | 1 | 0 | fluoroquinolone antibiotic; monocarboxylic acid; N-alkylpiperazine; N-arylpiperazine; quinolone antibiotic; quinolone | antibacterial drug; antiinfective agent; DNA synthesis inhibitor |
dicloran | [no description available] | medium | 2 | 0 | aromatic fungicide; dichlorobenzene; nitroaniline | antifungal agrochemical |
cefazolin | [no description available] | medium | 4 | 0 | beta-lactam antibiotic allergen; cephalosporin; tetrazoles; thiadiazoles | antibacterial drug |
2-phenylphenol | [no description available] | medium | 1 | 0 | hydroxybiphenyls | antifungal agrochemical; environmental food contaminant |
copper | [no description available] | medium | 1 | 0 | copper cation; monoatomic monocation | cofactor |
pindolol | [no description available] | medium | 4 | 1 | indoles; secondary amine | antiglaucoma drug; antihypertensive agent; beta-adrenergic antagonist; serotonergic antagonist; vasodilator agent |
abecarnil | [no description available] | medium | 1 | 0 | | |
acrylamide | [no description available] | medium | 3 | 0 | acrylamides; N-acylammonia; primary carboxamide | alkylating agent; carcinogenic agent; Maillard reaction product; mutagen; neurotoxin |
pyridine-2-carbothioamide | [no description available] | medium | 1 | 0 | | |
cp 96345 | [no description available] | medium | 2 | 0 | | |
doxifluridine | [no description available] | medium | 2 | 0 | organofluorine compound; pyrimidine 5'-deoxyribonucleoside | antimetabolite; antineoplastic agent; prodrug |
nikkomycin | [no description available] | medium | 3 | 0 | | |
5-chloromethylfluorescein diacetate | [no description available] | medium | 1 | 0 | acetate ester | fluorochrome |
clonidine | [no description available] | medium | 10 | 1 | clonidine; imidazoline | |
tizanidine | [no description available] | medium | 1 | 0 | benzothiadiazole; imidazoles | alpha-adrenergic agonist; muscle relaxant |
candesartan | [no description available] | medium | 1 | 0 | benzimidazolecarboxylic acid; biphenylyltetrazole | angiotensin receptor antagonist; antihypertensive agent; environmental contaminant; xenobiotic |
ezetimibe | [no description available] | medium | 1 | 0 | azetidines; beta-lactam; organofluorine compound | anticholesteremic drug; antilipemic drug; antimetabolite |
valdecoxib | [no description available] | medium | 1 | 0 | isoxazoles; sulfonamide | antipyretic; antirheumatic drug; cyclooxygenase 2 inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug |
tak 603 | [no description available] | medium | 15 | 1 | | |
osteoprotegerin | [no description available] | medium | 2 | 1 | long-chain fatty acid | |
zirconium | [no description available] | medium | 2 | 0 | titanium group element atom | |
fluo-3 | [no description available] | medium | 2 | 0 | xanthene dye | fluorochrome |
u 0126 | [no description available] | medium | 1 | 0 | aryl sulfide; dinitrile; enamine; substituted aniline | antineoplastic agent; antioxidant; apoptosis inducer; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor; osteogenesis regulator; vasoconstrictor agent |
testosterone enanthate | [no description available] | medium | 1 | 1 | heptanoate ester; sterol ester | androgen |
r 121919 | [no description available] | medium | 1 | 0 | | |
cp 154526 | [no description available] | medium | 1 | 0 | | |
anisole | [no description available] | medium | 1 | 0 | monomethoxybenzene | plant metabolite |
pyridoxal isonicotinoyl hydrazone | [no description available] | medium | 1 | 0 | | |
abarelix | [no description available] | medium | 1 | 0 | polypeptide | antineoplastic agent; hormone antagonist |
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 |
vidarabine phosphate | [no description available] | medium | 1 | 0 | | |
oblimersen | [no description available] | medium | 1 | 0 | | |
methoxuron | [no description available] | medium | 1 | 0 | 3-(3,4-substituted-phenyl)-1,1-dimethylurea; monochlorobenzenes; monomethoxybenzene | agrochemical; environmental contaminant; herbicide; photosystem-II inhibitor; plant growth regulator; xenobiotic |
3-(2-hydroxy-4-(1,1-dimethylheptyl)phenyl)-4-(3-hydroxypropyl)cyclohexanol | [no description available] | medium | 4 | 0 | alkylbenzene; ring assembly | |
fluorescein glucuronide | [no description available] | medium | 1 | 0 | | |
grifolin | [no description available] | medium | 1 | 0 | sesquiterpenoid | |
reboxetine | [no description available] | medium | 4 | 0 | aromatic ether | |
gepirone | [no description available] | medium | 3 | 2 | N-arylpiperazine | |
methiocarb | [no description available] | medium | 4 | 0 | aryl sulfide; carbamate ester; methyl sulfide | acaricide; agrochemical; avicide; EC 3.1.1.7 (acetylcholinesterase) inhibitor; environmental contaminant; insecticide; molluscicide; xenobiotic |
pirimicarb | [no description available] | medium | 2 | 0 | aminopyrimidine; carbamate ester; tertiary amino compound | agrochemical; carbamate insecticide; EC 3.1.1.7 (acetylcholinesterase) inhibitor; environmental contaminant; insecticide; xenobiotic |
phenyl-n-tert-butylnitrone | [no description available] | medium | 1 | 0 | | |
iberiotoxin | [no description available] | medium | 7 | 0 | | |
triadimenol a | [no description available] | medium | 5 | 0 | | |
propane | [no description available] | medium | 5 | 0 | alkane; gas molecular entity | food propellant |
deamino arginine vasopressin | [no description available] | medium | 1 | 0 | heterodetic cyclic peptide | diagnostic agent; renal agent; vasopressin receptor agonist |
yf 476 | [no description available] | medium | 1 | 0 | | |
foscarnet | [no description available] | medium | 1 | 0 | carboxylic acid; one-carbon compound; phosphonic acids | antiviral drug; geroprotector; HIV-1 reverse transcriptase inhibitor; sodium-dependent Pi-transporter inhibitor |
prolinedithiocarbamate | [no description available] | medium | 1 | 0 | | |
rwj 67657 | [no description available] | medium | 1 | 0 | | |
palmarumycin cp(1) | [no description available] | medium | 1 | 0 | | |
2',3'-o-(2,4,6-trinitrophenyl)adenosine 5'-triphosphate | [no description available] | medium | 1 | 0 | C-nitro compound; spiroketal | antagonist |
hafnium | [no description available] | medium | 1 | 0 | titanium group element atom | |
chloroacetaldehyde | [no description available] | medium | 1 | 0 | organochlorine compound | |
bay 11-7082 | [no description available] | medium | 1 | 0 | nitrile; sulfone | apoptosis inducer; EC 2.7.11.10 (IkappaB kinase) inhibitor; EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor; non-steroidal anti-inflammatory drug; platelet aggregation inhibitor |
s-nitrosoglutathione | [no description available] | medium | 3 | 0 | glutathione derivative; nitrosothio compound | bronchodilator agent; nitric oxide donor; platelet aggregation inhibitor; signalling molecule |
8-((4-chlorophenyl)thio)cyclic-3',5'-amp | [no description available] | medium | 1 | 0 | 3',5'-cyclic purine nucleotide; adenyl ribonucleotide; aryl sulfide; organochlorine compound | protein kinase agonist |
butenafine | [no description available] | medium | 2 | 0 | naphthalenes; tertiary amine | antifungal drug; EC 1.14.13.132 (squalene monooxygenase) inhibitor |
fluoroboric acid | [no description available] | medium | 1 | 0 | boron fluoride | |
cyclopentenone | [no description available] | medium | 1 | 0 | alicyclic ketone; enone | Hsp70 inducer |
acetic anhydride | [no description available] | medium | 3 | 0 | acyclic carboxylic anhydride | metabolite; reagent |
(prolyl-hydroxylprolyl-glycine)10 | [no description available] | medium | 1 | 0 | | |
1-ethyl-3-(3-(dimethylamino)propyl)carbodiimide methiodide | [no description available] | medium | 1 | 0 | | |
pimagedine | [no description available] | medium | 4 | 0 | guanidines; one-carbon compound | EC 1.14.13.39 (nitric oxide synthase) inhibitor; EC 1.4.3.4 (monoamine oxidase) inhibitor |
fg 7142 | [no description available] | medium | 2 | 0 | beta-carbolines | |
rubidium | [no description available] | medium | 2 | 0 | alkali metal atom | |
ethosuximide | [no description available] | medium | 1 | 0 | dicarboximide; pyrrolidinone | anticonvulsant; geroprotector; T-type calcium channel blocker |
2,5-norbornadiene | [no description available] | medium | 1 | 0 | | |
fg 9041 | [no description available] | medium | 1 | 0 | quinoxaline derivative | |
dephostatin | [no description available] | medium | 1 | 0 | | |
s-nitro-n-acetylpenicillamine | [no description available] | medium | 6 | 0 | | |
2-adamantanol | [no description available] | medium | 1 | 0 | | |
1-adamantanol | [no description available] | medium | 1 | 0 | | |
purvalanol a | [no description available] | medium | 1 | 0 | purvalanol | |
sk&f 95282 | [no description available] | medium | 2 | 0 | piperidines | |
arachidonyltrifluoromethane | [no description available] | medium | 1 | 0 | fatty acid derivative; ketone; olefinic compound; organofluorine compound | EC 3.1.1.4 (phospholipase A2) inhibitor |
vanoxerine | [no description available] | medium | 1 | 0 | ether; N-alkylpiperazine; organofluorine compound; tertiary amino compound | dopamine uptake inhibitor |
trimethylsilyl cyanide | [no description available] | medium | 1 | 0 | | |
5-ethynyl-1-ribofuranosylimidazole-4-carboxamide | [no description available] | medium | 1 | 0 | | |
nuarimol, (+-)-isomer | [no description available] | medium | 2 | 0 | | |
sch 51048 | [no description available] | medium | 7 | 0 | | |
sibutramine | [no description available] | medium | 1 | 0 | organochlorine compound; tertiary amino compound | anti-obesity agent; serotonin uptake inhibitor |
hp 228 | [no description available] | medium | 1 | 0 | | |
chlorzoxazone | [no description available] | medium | 2 | 0 | 1,3-benzoxazoles; heteroaryl hydroxy compound; organochlorine compound | muscle relaxant; sedative |
deferitrin | [no description available] | medium | 2 | 0 | | |
eglumetad | [no description available] | medium | 1 | 0 | L-alpha-amino acid | |
alphaxalone | [no description available] | medium | 4 | 0 | corticosteroid hormone | |
lomustine | [no description available] | medium | 1 | 0 | N-nitrosoureas; organochlorine compound | alkylating agent; antineoplastic agent |
l-826266 | [no description available] | medium | 1 | 0 | | |
2,6-diaminopurine | [no description available] | medium | 1 | 0 | 2,6-diaminopurines; primary amino compound | antineoplastic agent |
2-aminopurine | [no description available] | medium | 1 | 0 | 2-aminopurines; nucleobase analogue | antimetabolite |
thromboxane a2 | [no description available] | medium | 28 | 0 | epoxy monocarboxylic acid; thromboxanes A | mouse metabolite |
ku 2285 | [no description available] | medium | 1 | 0 | | |
nimorazole | [no description available] | medium | 2 | 0 | C-nitro compound; imidazoles | |
puromycin aminonucleoside | [no description available] | medium | 3 | 0 | 3'-deoxyribonucleoside; adenosines | |
nsc 401077 | [no description available] | medium | 2 | 0 | | |
nelfinavir | [no description available] | medium | 1 | 1 | aryl sulfide; benzamides; organic heterobicyclic compound; phenols; secondary alcohol; tertiary amino compound | antineoplastic agent; HIV protease inhibitor |
steganacin | [no description available] | medium | 2 | 0 | | |
triazulenone | [no description available] | medium | 1 | 0 | imidazobenzodiazepine | |
propizepine | [no description available] | medium | 1 | 0 | organonitrogen heterocyclic compound | |
neurokinin a | [no description available] | medium | 1 | 0 | | |
vasoactive intestinal peptide | [no description available] | medium | 7 | 0 | | |
europium cryptate | [no description available] | medium | 1 | 0 | | |
1-(4-ethynylphenyl)-4-propyl-2,6,7-trioxabicyclo(2.2.2)octane | [no description available] | medium | 1 | 0 | | |
fibrin | [no description available] | medium | 2 | 0 | peptide | |
nepafenac | [no description available] | medium | 2 | 0 | monocarboxylic acid amide | cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug; prodrug |
prochlorperazine | [no description available] | medium | 1 | 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 |
mercaptoethanol | [no description available] | medium | 3 | 0 | alkanethiol; primary alcohol | geroprotector |
muraglitazar | [no description available] | medium | 1 | 0 | 1,3-oxazoles | |
bumetanide | [no description available] | medium | 1 | 0 | amino acid; benzoic acids; sulfonamide | diuretic; EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor |
nitroarginine | [no description available] | medium | 7 | 0 | guanidines; L-arginine derivative; N-nitro compound; non-proteinogenic L-alpha-amino acid | |
n-succinimidyl 3-(2-pyridyldithio)propionate | [no description available] | medium | 1 | 0 | | |
dextrorphan | [no description available] | medium | 2 | 0 | morphinane alkaloid | |
mre 3008-f20 | [no description available] | medium | 8 | 0 | | |
n-desmethyltamoxifen | [no description available] | medium | 1 | 0 | stilbenoid | |
tyramine | [no description available] | medium | 2 | 1 | monoamine molecular messenger; primary amino compound; tyramines | EC 3.1.1.8 (cholinesterase) inhibitor; Escherichia coli metabolite; human metabolite; mouse metabolite; neurotransmitter |
bentazone | [no description available] | medium | 4 | 0 | benzothiadiazine | environmental contaminant; herbicide; xenobiotic |
9-(3-hydroxy-2-phosphonomethoxypropyl)-2,6-diaminopurine | [no description available] | medium | 1 | 0 | | |
besonprodil | [no description available] | medium | 1 | 0 | | |
trimebutine | [no description available] | medium | 2 | 1 | trihydroxybenzoic acid | |
benomyl | [no description available] | medium | 4 | 0 | aromatic amide; benzimidazole fungicide; benzimidazoles; benzimidazolylcarbamate fungicide; carbamate ester | acaricide; anthelminthic drug; antifungal agrochemical; microtubule-destabilising agent; tubulin modulator |
fenclorim | [no description available] | medium | 1 | 0 | organohalogen compound; pyrimidines | |
dinitrochlorobenzene | [no description available] | medium | 1 | 0 | C-nitro compound; monochlorobenzenes | allergen; epitope; sensitiser |
fluxofenim | [no description available] | medium | 1 | 0 | organochlorine compound | |
benoxacor | [no description available] | medium | 1 | 0 | benzoxazine | |
2-amino-1,3,4-thiadiazole | [no description available] | medium | 1 | 0 | | |
etilefrine | [no description available] | medium | 1 | 0 | phenols | |
senicapoc | [no description available] | medium | 1 | 0 | | |
carnitine | [no description available] | medium | 2 | 0 | amino-acid betaine | human metabolite; mouse metabolite |
polygalacturonic acid | [no description available] | medium | 1 | 0 | D-galacturonic acid | |
ramipril | [no description available] | medium | 1 | 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 |
eicosapentaenoic acid | [no description available] | medium | 2 | 0 | icosapentaenoic acid; omega-3 fatty acid | anticholesteremic drug; antidepressant; antineoplastic agent; Daphnia galeata metabolite; fungal metabolite; micronutrient; mouse metabolite; nutraceutical |
omacor | [no description available] | medium | 1 | 0 | | |
iron tetraphenylporphyrin | [no description available] | medium | 1 | 0 | | |
granisetron | [no description available] | medium | 1 | 0 | aromatic amide; indazoles | |
arginine | [no description available] | medium | 1 | 0 | | |
nirtetralin | [no description available] | medium | 1 | 0 | | |
niranthin | [no description available] | medium | 1 | 0 | | |
n-hydroxy-n'-aminoguanidine | [no description available] | medium | 1 | 0 | | |
sulpiride | [no description available] | medium | 1 | 0 | benzamides; N-alkylpyrrolidine; sulfonamide | antidepressant; antiemetic; antipsychotic agent; dopaminergic antagonist |
4-(3-(benzotriazol-1-yl)propyl)-1-(2-methoxyphenyl)piperazine | [no description available] | medium | 8 | 0 | | |
nan 190 | [no description available] | medium | 3 | 0 | N-alkylpiperazine; N-arylpiperazine; phthalimides | serotonergic antagonist |
phosphoric acid | [no description available] | medium | 1 | 0 | phosphoric acids | algal metabolite; fertilizer; human metabolite; NMR chemical shift reference compound; solvent |
naringenin | [no description available] | medium | 1 | 0 | (2S)-flavan-4-one; naringenin | expectorant; plant metabolite |
apocarotenal | [no description available] | medium | 1 | 0 | apo carotenoid triterpenoid; enal | |
3-methylcholanthrene | [no description available] | medium | 8 | 0 | ortho- and peri-fused polycyclic arene | aryl hydrocarbon receptor agonist; carcinogenic agent |
mephenytoin | [no description available] | medium | 1 | 0 | imidazolidine-2,4-dione | anticonvulsant |
sulprostone | [no description available] | medium | 1 | 0 | prostanoid | |
17-phenyltrinorprostaglandin e2 | [no description available] | medium | 1 | 0 | alicyclic ketone; beta-hydroxy ketone; hydroxy monocarboxylic acid; olefinic compound; oxo monocarboxylic acid; prostanoid; secondary alcohol | human metabolite; prostaglandin receptor agonist |
cefotaxime | [no description available] | medium | 2 | 0 | 1,3-thiazoles; cephalosporin; oxime O-ether | antibacterial drug; drug allergen |
guanylin | [no description available] | medium | 1 | 0 | | |
1-(5-isoquinolinesulfonyl)-2-methylpiperazine | [no description available] | medium | 4 | 0 | isoquinolines; N-sulfonylpiperazine | EC 2.7.11.13 (protein kinase C) inhibitor |
kn 62 | [no description available] | medium | 1 | 0 | piperazines | |
nimodipine | [no description available] | medium | 1 | 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 |
1-((2-hydroxyethoxy)methyl)-6-(phenylthio)thymine | [no description available] | medium | 1 | 0 | aryl sulfide; primary alcohol; pyrimidone | antiviral drug; HIV-1 reverse transcriptase inhibitor |
atamestane | [no description available] | medium | 4 | 2 | | |
glycerol 1-stearate | [no description available] | medium | 1 | 0 | 1-acylglycerol 18:0; rac-1-monoacylglycerol | algal metabolite; Caenorhabditis elegans metabolite |
tramadol | [no description available] | medium | 1 | 0 | 2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol | adrenergic uptake inhibitor; antitussive; capsaicin receptor antagonist; delta-opioid receptor agonist; kappa-opioid receptor agonist; metabolite; mu-opioid receptor agonist; muscarinic antagonist; nicotinic antagonist; NMDA receptor antagonist; opioid analgesic; serotonergic antagonist; serotonin uptake inhibitor |
levorphanol | [no description available] | medium | 1 | 0 | morphinane alkaloid | |
cercosporin | [no description available] | medium | 1 | 0 | | |
alfentanil | [no description available] | medium | 1 | 1 | monocarboxylic acid amide; piperidines | central nervous system depressant; intravenous anaesthetic; mu-opioid receptor agonist; opioid analgesic; peripheral nervous system drug |
lawsone | [no description available] | medium | 1 | 0 | | |
hexachlorocyclohexane | [no description available] | medium | 1 | 0 | chlorocyclohexane | |
2,5-dimethylpyrazine | [no description available] | medium | 1 | 0 | pyrazines | |
lithium hydroxide | [no description available] | medium | 1 | 0 | alkali metal hydroxide | |
ytterbium(iii) triflate | [no description available] | medium | 1 | 0 | | |
2-aminobenzimidazole | [no description available] | medium | 1 | 0 | benzimidazoles | marine xenobiotic metabolite |
4-fluorobenzaldehyde | [no description available] | medium | 1 | 0 | | |
phenyl isocyanate | [no description available] | medium | 1 | 0 | benzenes; isocyanates | allergen; hapten |
oxybutynin | [no description available] | medium | 2 | 0 | acetylenic compound; carboxylic ester; racemate; tertiary alcohol; tertiary amino compound | antispasmodic drug; calcium channel blocker; local anaesthetic; muscarinic antagonist; muscle relaxant; parasympatholytic |
virginiamycin | [no description available] | medium | 1 | 0 | | |
dalfopristin | [no description available] | medium | 1 | 0 | | |
quinupristin | [no description available] | medium | 1 | 0 | cyclodepsipeptide | |
hydroxynefazodone | [no description available] | medium | 15 | 6 | piperazines | |
benzotriazol-1-yloxy-tris(dimethylamino)phosphonium | [no description available] | medium | 1 | 0 | | |
diethyl malonate | [no description available] | medium | 1 | 0 | dicarboxylic acid | |
sulfur dioxide | [no description available] | medium | 1 | 0 | sulfur oxide | Escherichia coli metabolite; food bleaching agent; refrigerant |
methylinositol | [no description available] | medium | 1 | 0 | | |
pak 104p | [no description available] | medium | 1 | 0 | | |
ezogabine | [no description available] | medium | 2 | 0 | carbamate ester; organofluorine compound; secondary amino compound; substituted aniline | anticonvulsant; potassium channel modulator |
ganaxolone | [no description available] | medium | 1 | 0 | corticosteroid hormone | |
ly 300164 | [no description available] | medium | 1 | 0 | benzodioxoles | |
nandrolone | [no description available] | medium | 1 | 0 | 17beta-hydroxy steroid; 3-oxo-Delta(4) steroid; anabolic androgenic steroid | human metabolite |
ly 73497 | [no description available] | medium | 2 | 0 | | |
xylitol | [no description available] | medium | 1 | 0 | | |
quisqualic acid | [no description available] | medium | 2 | 0 | non-proteinogenic alpha-amino acid | |
paxilline | [no description available] | medium | 2 | 0 | diterpene alkaloid; enone; organic heterohexacyclic compound; terpenoid indole alkaloid; tertiary alcohol | anticonvulsant; Aspergillus metabolite; EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor; genotoxin; geroprotector; mycotoxin; Penicillium metabolite; potassium channel blocker |
2-fluoroethylazide | [no description available] | medium | 1 | 0 | | |
1,4-diethynylbenzene | [no description available] | medium | 1 | 0 | | |
dicofol | [no description available] | medium | 1 | 0 | monochlorobenzenes; organochlorine acaricide; tertiary alcohol | |
oxepins | [no description available] | medium | 2 | 0 | | |
1-ethyl-2-benzimidazolinone | [no description available] | medium | 1 | 0 | imidazoles | |
6-hydroxydopa | [no description available] | medium | 1 | 0 | non-proteinogenic alpha-amino acid | |
dihydroxyphenylalanine | [no description available] | medium | 3 | 0 | hydroxyphenylalanine; non-proteinogenic alpha-amino acid; tyrosine derivative | human metabolite |
tryptoquivaline | [no description available] | medium | 1 | 0 | | |
1,2-dioxetane | [no description available] | medium | 1 | 0 | | |
bretylium tosylate | [no description available] | medium | 1 | 0 | organosulfonate salt; quaternary ammonium salt | adrenergic antagonist; anti-arrhythmia drug; antihypertensive agent |
terazosin | [no description available] | medium | 1 | 0 | furans; piperazines; primary amino compound; quinazolines | alpha-adrenergic antagonist; antihypertensive agent; antineoplastic agent |
pheophorbide a | [no description available] | medium | 1 | 0 | | |
trans-4-coumaric acid | [no description available] | medium | 1 | 0 | 4-coumaric acid | food component; mouse metabolite; plant metabolite |
promazine | [no description available] | medium | 2 | 0 | phenothiazines; tertiary amine | antiemetic; dopaminergic antagonist; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; H1-receptor antagonist; muscarinic antagonist; phenothiazine antipsychotic drug; serotonergic antagonist |
fuberidazole | [no description available] | medium | 2 | 0 | benzimidazole fungicide; benzimidazoles; furans | antifungal agrochemical |
sodium ethoxide | [no description available] | medium | 1 | 0 | organic sodium salt | nucleophilic reagent |
benzoxazolone | [no description available] | medium | 1 | 0 | benzoxazole | allelochemical; phytoalexin |
2-hydroxy-1-naphthylaldehyde isonicotinoyl hydrazone | [no description available] | medium | 1 | 0 | | |
lonafarnib | [no description available] | medium | 1 | 0 | 4-{2-[4-(3,10-dibromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl)piperidin-1-yl]-2-oxoethyl}piperidine-1-carboxamide | antineoplastic agent; EC 2.5.1.58 (protein farnesyltransferase) inhibitor |
nordazepam | [no description available] | medium | 1 | 1 | 1,4-benzodiazepinone; organochlorine compound | anticonvulsant; anxiolytic drug; GABA modulator; human metabolite; sedative |
desvenlafaxine succinate | [no description available] | medium | 1 | 1 | | |
trichloroethylene | [no description available] | medium | 2 | 0 | chloroethenes | inhalation anaesthetic; mouse metabolite |
ethylene chlorohydrin | [no description available] | medium | 1 | 0 | chloroethanol | xenobiotic metabolite |
2,2,2-trichloroethanol | [no description available] | medium | 1 | 0 | chloroethanol | mouse metabolite |
17-alpha-hydroxyprogesterone | [no description available] | medium | 2 | 1 | 17alpha-hydroxy-C21-steroid; 17alpha-hydroxy steroid; tertiary alpha-hydroxy ketone | human metabolite; metabolite; mouse metabolite; progestin |
jasplakinolide | [no description available] | medium | 1 | 0 | cyclodepsipeptide; phenols | actin polymerisation inducer; animal metabolite; antifungal agent; antineoplastic agent; apoptosis inducer; marine metabolite; neuroprotective agent |
alachlor | [no description available] | medium | 3 | 0 | aromatic amide; monocarboxylic acid amide; organochlorine compound | environmental contaminant; herbicide; xenobiotic |
didodecyldimethylammonium | [no description available] | medium | 1 | 0 | | |
ancriviroc | [no description available] | medium | 2 | 0 | aromatic carboxylic acid; pyridinemonocarboxylic acid | |
thioflavin t | [no description available] | medium | 1 | 0 | organic chloride salt | fluorochrome; geroprotector; histological dye |
caseins | [no description available] | medium | 3 | 0 | | |
1-methylimidazole | [no description available] | medium | 2 | 0 | imidazoles | |
hexacyanoferrate iii | [no description available] | medium | 1 | 0 | | |
4-amino-3-(2-furyl)-5-mercapto-1,2,4-triazole | [no description available] | medium | 1 | 0 | triazoles | |
2-phenylbenzotriazole | [no description available] | medium | 1 | 0 | | |
1,2,4-triazine | [no description available] | medium | 1 | 0 | 1,2,4-triazines; triazine | |
phoxim | [no description available] | medium | 1 | 0 | | |
tin | [no description available] | medium | 1 | 0 | carbon group element atom; elemental tin; metal atom | micronutrient |
norfentanyl | [no description available] | medium | 1 | 1 | anilide; monocarboxylic acid amide; piperidines | drug metabolite; opioid analgesic |
2-furoic acid | [no description available] | medium | 2 | 0 | furoic acid | bacterial xenobiotic metabolite; human xenobiotic metabolite; inhibitor; plant metabolite; Saccharomyces cerevisiae metabolite |
1,1-cyclopropanedicarboxylate | [no description available] | medium | 1 | 0 | | |
diphenylacetic acid | [no description available] | medium | 1 | 0 | monocarboxylic acid | xenobiotic metabolite |
novaluron | [no description available] | medium | 1 | 0 | aromatic ether; benzoylurea insecticide; monochlorobenzenes; organofluorine compound | |
2,4,6-trichlorophenol | [no description available] | medium | 2 | 0 | trichlorophenol | carcinogenic agent |
flavanone | [no description available] | medium | 1 | 0 | flavanones | |
tak-220 | [no description available] | medium | 1 | 0 | | |
pentachlorophenol | [no description available] | medium | 1 | 0 | aromatic fungicide; chlorophenol; organochlorine pesticide; pentachlorobenzenes | human xenobiotic metabolite |
picryl chloride | [no description available] | medium | 1 | 0 | C-nitro compound; monochlorobenzenes | allergen; epitope; explosive; hapten |
3-(3-(dimethylamino)propyl)-4-hydroxy-n-(4-(4-pyridinyl)phenyl)benzamide | [no description available] | medium | 1 | 0 | | |
fk 866 | [no description available] | medium | 1 | 0 | benzamides; N-acylpiperidine | |
n,n-dimethyl-4-anisidine | [no description available] | medium | 1 | 0 | | |
sk&f-38393 | [no description available] | medium | 3 | 0 | benzazepine; catechols; secondary amino compound | |
6-methyl-2-ethyl-3-hydroxypyridine | [no description available] | medium | 1 | 0 | | |
icatibant | [no description available] | medium | 4 | 0 | | |
benzene oxide | [no description available] | medium | 1 | 0 | | |
methyl benzoate | [no description available] | medium | 1 | 0 | benzoate ester; methyl ester | insect attractant; metabolite |
diphenyldiselenide | [no description available] | medium | 1 | 0 | | |
efaroxan | [no description available] | medium | 1 | 0 | 1-benzofurans | |
dihexadecyldimethylammonium chloride | [no description available] | medium | 1 | 0 | | |
hydrofluoric acid | [no description available] | medium | 1 | 0 | hydrogen halide; mononuclear parent hydride | NMR chemical shift reference compound |
kaempferol | [no description available] | medium | 1 | 0 | 7-hydroxyflavonol; flavonols; tetrahydroxyflavone | antibacterial agent; geroprotector; human blood serum metabolite; human urinary metabolite; human xenobiotic metabolite; plant metabolite |
n-oleoylethanolamine | [no description available] | medium | 1 | 0 | endocannabinoid; N-(long-chain-acyl)ethanolamine; N-acylethanolamine 18:1 | EC 3.5.1.23 (ceramidase) inhibitor; geroprotector; PPARalpha agonist |
n 0437, (-)-isomer | [no description available] | medium | 1 | 0 | tetralins | |
paliperidone palmitate | [no description available] | medium | 1 | 0 | 1,2-benzoxazoles; fatty acid ester; heteroarylpiperidine; organofluorine compound; pyridopyrimidine | |
2-aminothiazole | [no description available] | medium | 1 | 0 | 1,3-thiazoles; primary amino compound | |
oxiconazole | [no description available] | medium | 5 | 0 | conazole antifungal drug; dichlorobenzene; imidazole antifungal drug; imidazoles; oxime O-ether | antiinfective agent |
intrinsic factor | [no description available] | medium | 1 | 0 | | |
allopurinol riboside | [no description available] | medium | 1 | 0 | nucleoside analogue | metabolite |
bay n 7133 | [no description available] | medium | 37 | 1 | | |
2,3-dihydro-1h-imidazo(1,2-b)pyrazole | [no description available] | medium | 2 | 0 | | |
2-amino-3-methylimidazo(4,5-f)quinoline | [no description available] | medium | 1 | 0 | imidazoquinoline | carcinogenic agent |
4-methyl-5-amino-1-formylisoquinoline thiosemicarbazone | [no description available] | medium | 2 | 0 | | |
isoconazole | [no description available] | medium | 4 | 0 | dichlorobenzene; ether; imidazoles | |
butoconazole | [no description available] | medium | 3 | 0 | aryl sulfide; conazole antifungal drug; dichlorobenzene; imidazole antifungal drug; imidazoles; monochlorobenzenes | |
sulconazole | [no description available] | medium | 2 | 0 | dichlorobenzene; imidazoles; monochlorobenzenes; organic sulfide | |
bay-i 9139 | [no description available] | medium | 12 | 0 | | |
ici 153066 | [no description available] | medium | 19 | 0 | | |
rhc 3164 | [no description available] | medium | 4 | 0 | | |
hydralazine pyruvic acid hydrazone | [no description available] | medium | 1 | 0 | | |
3-methyl-s-triazolo(3,4-a)phthalazine | [no description available] | medium | 4 | 0 | triazolophthalazine | |
mizoribine | [no description available] | medium | 1 | 0 | imidazoles | anticoronaviral agent |
pyrazofurin | [no description available] | medium | 1 | 0 | C-glycosyl compound; pyrazoles | antimetabolite; antimicrobial agent; antineoplastic agent; EC 4.1.1.23 (orotidine-5'-phosphate decarboxylase) inhibitor |
fla-136 | [no description available] | medium | 6 | 0 | | |
methohexital | [no description available] | medium | 1 | 0 | acetylenic compound; barbiturates | drug allergen; intravenous anaesthetic |
sk&f 93479 | [no description available] | medium | 2 | 0 | | |
lamtidine | [no description available] | medium | 8 | 0 | aromatic amine | |
burimamide | [no description available] | medium | 1 | 0 | imidazoles | |
metergoline | [no description available] | medium | 1 | 0 | carbamate ester; ergoline alkaloid | dopamine agonist; geroprotector; serotonergic antagonist |
physostigmine salicylate | [no description available] | medium | 1 | 0 | azaheterocycle salicylate salt; salicylates | |
timolol | [no description available] | medium | 7 | 2 | timolol | anti-arrhythmia drug; antiglaucoma drug; antihypertensive agent; beta-adrenergic antagonist |
physostigmine | [no description available] | medium | 4 | 0 | carbamate ester; indole alkaloid | antidote to curare poisoning; EC 3.1.1.8 (cholinesterase) inhibitor; miotic |
metaproterenol | [no description available] | medium | 1 | 0 | aralkylamino compound; phenylethanolamines; resorcinols; secondary alcohol; secondary amino compound | |
pentifylline | [no description available] | medium | 1 | 0 | oxopurine | |
ici 63197 | [no description available] | medium | 3 | 0 | triazolopyrimidines | |
cromolyn sodium | [no description available] | medium | 8 | 0 | organic sodium salt | anti-asthmatic drug; drug allergen |
osmium tetroxide | [no description available] | medium | 2 | 0 | osmium coordination entity | fixative; histological dye; oxidising agent; poison |
oxatomide | [no description available] | medium | 1 | 0 | benzimidazoles; diarylmethane; N-alkylpiperazine | anti-allergic agent; anti-inflammatory agent; geroprotector; H1-receptor antagonist; serotonergic antagonist |
muscimol | [no description available] | medium | 4 | 0 | alkaloid; isoxazoles; primary amino compound | fungal metabolite; GABA agonist; oneirogen; psychotropic drug |
beta-carboline-3-carboxylic acid ethyl ester | [no description available] | medium | 2 | 0 | beta-carbolines | |
cilofungin | [no description available] | medium | 3 | 0 | antibiotic antifungal drug; echinocandin | antiinfective agent |
phenylbutazone | [no description available] | medium | 6 | 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 |
anaxirone | [no description available] | medium | 22 | 1 | | |
furagin | [no description available] | medium | 1 | 0 | | |
furazolidone | [no description available] | medium | 2 | 0 | nitrofuran antibiotic; oxazolidines | antibacterial drug; antiinfective agent; antitrichomonal drug; EC 1.4.3.4 (monoamine oxidase) inhibitor |
pentazocine | [no description available] | medium | 1 | 0 | benzazocine | |
1-hydroxy-6-nitrobenzotriazole | [no description available] | medium | 1 | 0 | | |
heptenophos | [no description available] | medium | 1 | 0 | organochlorine compound; organophosphate insecticide; trialkyl phosphate | acaricide; agrochemical; EC 3.1.1.7 (acetylcholinesterase) inhibitor |
formycins | [no description available] | medium | 3 | 0 | | |
7-azatryptophan | [no description available] | medium | 1 | 0 | | |
3-fluorophenylalanine | [no description available] | medium | 1 | 0 | | |
2-fluorophenylalanine | [no description available] | medium | 1 | 0 | monofluorobenzenes; non-proteinogenic alpha-amino acid; phenylalanine derivative | |
triazolealanine | [no description available] | medium | 1 | 0 | non-proteinogenic alpha-amino acid; triazoles | |
p-fluorophenylalanine | [no description available] | medium | 1 | 0 | fluoroamino acid; monofluorobenzenes; non-proteinogenic alpha-amino acid; phenylalanine derivative | |
flurazepam | [no description available] | medium | 9 | 6 | 1,4-benzodiazepinone; monofluorobenzenes; organochlorine compound; tertiary amino compound | anticonvulsant; anxiolytic drug; GABAA receptor agonist; sedative |
ureidosuccinic acid | [no description available] | medium | 1 | 0 | aspartic acid derivative; C4-dicarboxylic acid; N-carbamoyl-amino acid | Escherichia coli metabolite; human metabolite; Saccharomyces cerevisiae metabolite |
orotidine | [no description available] | medium | 1 | 0 | nucleoside; pyrimidinemonocarboxylic acid; uridines | bacterial metabolite; fungal metabolite; plant metabolite |
dimercaprol | [no description available] | medium | 1 | 0 | dithiol; primary alcohol | chelator |
lucanthone hydrochloride | [no description available] | medium | 3 | 0 | | |
oxamniquine | [no description available] | medium | 1 | 0 | aromatic primary alcohol; C-nitro compound; quinolines; secondary amino compound | |
diisopropanolnitrosamine | [no description available] | medium | 1 | 0 | diol; nitrosamine; secondary alcohol | carcinogenic agent |
clofibrate | [no description available] | medium | 8 | 0 | aromatic ether; ethyl ester; monochlorobenzenes | anticholesteremic drug; antilipemic drug; geroprotector; PPARalpha agonist |
3-(n-salicyloyl)amino-1,2,4-triazole | [no description available] | medium | 1 | 0 | | |
phenyl salicylate | [no description available] | medium | 1 | 0 | benzoate ester; phenols; salicylates | ultraviolet filter |
thymidine monophosphate | [no description available] | medium | 1 | 0 | thymidine 5'-monophosphate | fundamental metabolite |
protoporphyrin ix | [no description available] | medium | 3 | 0 | | |
stearyl alcohol | [no description available] | medium | 1 | 0 | long-chain primary fatty alcohol; octadecanol | algal metabolite; human metabolite; plant metabolite |
4-amino-5-hydrazino-1,2,4-triazole-3-thiol | [no description available] | medium | 2 | 0 | | |
suritozole | [no description available] | medium | 7 | 1 | triazoles | |
microcystin | [no description available] | medium | 2 | 0 | peptide | |
p-chloroamphetamine | [no description available] | medium | 2 | 0 | | |
ici 195739 | [no description available] | medium | 51 | 4 | | |
bisacodyl | [no description available] | medium | 1 | 0 | diarylmethane | |
cp 66713 | [no description available] | medium | 3 | 0 | | |
1-propanol | [no description available] | medium | 3 | 0 | propan-1-ols; short-chain primary fatty alcohol | metabolite; protic solvent |
nitroaniline | [no description available] | medium | 1 | 0 | | |
edifenphos | [no description available] | medium | 1 | 0 | organic thiophosphate | antifungal agrochemical; EC 3.1.1.7 (acetylcholinesterase) inhibitor; neurotoxin; phospholipid biosynthesis inhibitor |
ly 171883 | [no description available] | medium | 5 | 0 | acetophenones; aromatic ether; phenols; tetrazoles | anti-asthmatic drug; leukotriene antagonist |
ds 4574 | [no description available] | medium | 13 | 2 | | |
n-formylmethionylphenylalanine | [no description available] | medium | 1 | 0 | peptide | |
tsao-t | [no description available] | medium | 1 | 0 | | |
arginyl-glycyl-aspartyl-phenylalanine | [no description available] | medium | 1 | 0 | | |
evans blue | [no description available] | medium | 12 | 0 | organic sodium salt | fluorochrome; histological dye; sodium channel blocker; teratogenic agent |
veratridine | [no description available] | medium | 1 | 0 | | |
bis(1,3-diethylthiobarbiturate)trimethineoxonol | [no description available] | medium | 1 | 0 | | |
sodium bicarbonate | [no description available] | medium | 1 | 0 | one-carbon compound; organic sodium salt | antacid; food anticaking agent |
sri 63-441 | [no description available] | medium | 16 | 0 | | |
r-82913 | [no description available] | medium | 1 | 0 | | |
sm 8668 | [no description available] | medium | 58 | 5 | | |
setipafant | [no description available] | medium | 18 | 1 | | |
sc 51316 | [no description available] | medium | 7 | 0 | | |
foropafant | [no description available] | medium | 9 | 0 | | |
cytidine diphosphate choline | [no description available] | medium | 1 | 0 | nucleotide-(amino alcohol)s; phosphocholines | human metabolite; mouse metabolite; neuroprotective agent; psychotropic drug; Saccharomyces cerevisiae metabolite |
1-palmityl-2-acetylglycerol | [no description available] | medium | 1 | 0 | | |
pyrilamine | [no description available] | medium | 27 | 0 | aromatic ether; ethylenediamine derivative | H1-receptor antagonist |
methysergide | [no description available] | medium | 11 | 0 | ergoline alkaloid | |
n-(3-chlorophenyl)-3-(3-pyridinyl)-1h,3h-pyrrolo(1,2-c)thiazole-7-carboxamide | [no description available] | medium | 5 | 0 | | |
2-methyl-3-(4-(3-pyridinylmethyl)phenyl)-2-propenoic acid | [no description available] | medium | 1 | 0 | | |
leukotriene e4 | [no description available] | medium | 3 | 0 | amino dicarboxylic acid; L-cysteine thioether; leukotriene; non-proteinogenic L-alpha-amino acid; secondary alcohol | |
phalloidine | [no description available] | medium | 2 | 0 | homodetic cyclic peptide | |
pobilukast | [no description available] | medium | 3 | 0 | | |
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 |
sta 2 | [no description available] | medium | 2 | 0 | | |
lipoxin b4 | [no description available] | medium | 1 | 0 | hydroxy fatty acid anion; lipoxin anion | |
bis(4-nitrophenyl)phosphate | [no description available] | medium | 1 | 0 | aryl phosphate | |
bn 52063 | [no description available] | medium | 2 | 0 | | |
1,25-dihydroxy-16-ene-vitamin d3 | [no description available] | medium | 1 | 0 | | |
epiyangambin | [no description available] | medium | 4 | 0 | | |
a25822b | [no description available] | medium | 1 | 0 | | |
bm 13505 | [no description available] | medium | 3 | 0 | | |
thromboxanes | [no description available] | medium | 6 | 0 | | |
obtusifoliol | [no description available] | medium | 1 | 0 | 14alpha-methyl steroid; 3beta-sterol | mouse metabolite; plant metabolite |
methylaniline | [no description available] | medium | 1 | 0 | methylaniline; phenylalkylamine; secondary amine | |
1-hexadecyl-2-methoxyglycero-3-phosphocholine | [no description available] | medium | 1 | 0 | | |
p-aminohippuric acid | [no description available] | medium | 2 | 0 | N-acylglycine | Daphnia magna metabolite |
gallopamil | [no description available] | medium | 1 | 0 | benzenes; organic amino compound | |
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 |
17-n,n-diethylcarbamoyl-4-methyl-4-azaandrostane-3-one | [no description available] | medium | 1 | 0 | | |
technetium tc 99m pentetate | [no description available] | medium | 2 | 0 | | |
1,3-dipropyl-8-(2-amino-4-chlorophenyl)xanthine | [no description available] | medium | 2 | 0 | | |
butyric acid | [no description available] | medium | 1 | 0 | fatty acid 4:0; straight-chain saturated fatty acid | human urinary metabolite; Mycoplasma genitalium metabolite |
n-((1s,trans)-2-hydroxycyclopentyl)adenosine | [no description available] | medium | 1 | 0 | purine nucleoside | |
metrifudil | [no description available] | medium | 1 | 0 | | |
3,5-dimethyl-2-(3-pyridyl)thiazolidin-4-one | [no description available] | medium | 5 | 0 | | |
rp 48740 | [no description available] | medium | 4 | 0 | | |
n-hydroxyamphetamine | [no description available] | medium | 1 | 1 | | |
azelastine | [no description available] | medium | 4 | 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 |
fpl 55712 | [no description available] | medium | 5 | 0 | aromatic ketone | |
e 6080 | [no description available] | medium | 1 | 0 | | |
2-phenylpyrazolo(4,3-c)quinolin-3(5h)-one | [no description available] | medium | 3 | 0 | | |
dpi 201-106 | [no description available] | medium | 1 | 0 | diarylmethane | |
ym 264 | [no description available] | medium | 2 | 0 | | |
isradipine | [no description available] | medium | 2 | 0 | benzoxadiazole; dihydropyridine; isopropyl ester; methyl ester | |
we 201 | [no description available] | medium | 1 | 0 | | |
bay x 1005 | [no description available] | medium | 1 | 0 | | |
arecoline | [no description available] | medium | 1 | 0 | enoate ester; methyl ester; pyridine alkaloid; tetrahydropyridine | metabolite; muscarinic agonist |
chloroneb | [no description available] | medium | 1 | 0 | aromatic fungicide; dichlorobenzene; dimethoxybenzene | antifungal agrochemical |
2,5-bis(3,4,5-trimethoxyphenyl)tetrahydrofuran | [no description available] | medium | 15 | 0 | | |
pentagastrin | [no description available] | medium | 3 | 0 | organic molecular entity | |
pca 4248 | [no description available] | medium | 4 | 0 | dihydropyridine | |
quipazine | [no description available] | medium | 3 | 0 | piperazines; pyridines | |
ro 31-7549 | [no description available] | medium | 1 | 0 | | |
trimethadione | [no description available] | medium | 1 | 0 | oxazolidinone | anticonvulsant; geroprotector |
sodium metasilicate | [no description available] | medium | 1 | 0 | inorganic sodium salt | |
sodium borate | [no description available] | medium | 1 | 0 | | |
8-hydroxy-2-(di-n-propylamino)tetralin | [no description available] | medium | 4 | 0 | phenols; tertiary amino compound; tetralins | serotonergic antagonist |
kf 17837s | [no description available] | medium | 3 | 0 | | |
tetragastrin | [no description available] | medium | 1 | 0 | peptidyl amide; tetrapeptide | anxiogenic; human metabolite |
5-hydroxy-6,8,11,14-eicosatetraenoic acid | [no description available] | medium | 2 | 0 | HETE | human metabolite; mouse metabolite |
d 888 | [no description available] | medium | 1 | 0 | aromatic ether; nitrile; tertiary amino compound | anti-arrhythmia drug; calcium channel blocker; vasodilator agent |
dequalinium | [no description available] | medium | 1 | 0 | quinolinium ion | antifungal agent; antineoplastic agent; antiseptic drug; mitochondrial NADH:ubiquinone reductase inhibitor |
(9R)-9-chloro-11,17-dihydroxy-17-(2-hydroxy-1-oxoethyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one | [no description available] | medium | 1 | 1 | 21-hydroxy steroid | |
dihydroxyfumarate | [no description available] | medium | 1 | 0 | 2-hydroxydicarboxylic acid; C4-dicarboxylic acid | |
nisoldipine | [no description available] | medium | 1 | 0 | C-nitro compound; dicarboxylic acids and O-substituted derivatives; diester; dihydropyridine; methyl ester | |
methionine sulfoximine | [no description available] | medium | 1 | 0 | methionine derivative; non-proteinogenic alpha-amino acid; sulfoximide | |
precocene ii | [no description available] | medium | 2 | 0 | chromenes | precocenes |
dauricine | [no description available] | medium | 1 | 0 | aromatic ether; bisbenzylisoquinoline alkaloid; isoquinolines; phenols; tertiary amino compound | plant metabolite |
4-methyl-3-methylsulfonyl-5-phenyl-4h-1,2,4-triazole | [no description available] | medium | 4 | 0 | | |
ifetroban | [no description available] | medium | 2 | 0 | benzenes; monocarboxylic acid | |
phenylalanyl-prolyl-arginine-chloromethyl ketone | [no description available] | medium | 1 | 0 | | |
15-crown-5 | [no description available] | medium | 1 | 0 | crown ether; saturated organic heteromonocyclic parent | |
prolylleucine | [no description available] | medium | 1 | 0 | | |
1-0-octadecyl 2-0-acetyl sn-glycero-3-phosphorylcholine | [no description available] | medium | 2 | 0 | | |
sri 63-675 | [no description available] | medium | 3 | 0 | | |
ono 3708 | [no description available] | medium | 1 | 0 | | |
alpha-methylhistamine | [no description available] | medium | 1 | 0 | aralkylamino compound; imidazoles | animal metabolite; H3-receptor agonist |
gr 117289 | [no description available] | medium | 1 | 0 | 1-benzofurans; biaryl; imidazolyl carboxylic acid; monocarboxylic acid; organobromine compound; organochlorine compound; tetrazoles | angiotensin receptor antagonist; antihypertensive agent |
bw-755c | [no description available] | medium | 8 | 0 | | |
vesamicol | [no description available] | medium | 1 | 0 | piperidines | |
hemicholinium 3 | [no description available] | medium | 2 | 0 | | |
ibotenic acid | [no description available] | medium | 1 | 0 | non-proteinogenic alpha-amino acid | neurotoxin |
procaterol | [no description available] | medium | 1 | 0 | quinolines | |
sc 41930 | [no description available] | medium | 2 | 0 | | |
afdx 116 | [no description available] | medium | 1 | 0 | benzodiazepine | |
n-methylscopolamine | [no description available] | medium | 1 | 0 | | |
phosphoramidon | [no description available] | medium | 1 | 0 | deoxyaldohexose phosphate; dipeptide | bacterial metabolite; EC 3.4.24.11 (neprilysin) inhibitor; EC 3.4.24.71 (endothelin-converting enzyme 1) inhibitor |
propionyl-coenzyme a | [no description available] | medium | 1 | 0 | acyl-CoA | Escherichia coli metabolite; metabolite; mouse metabolite |
methyl 2-((3,4-dihydro-3,4-dioxo-1-naphthalenyl)amino)benzoate | [no description available] | medium | 2 | 0 | | |
as 35 | [no description available] | medium | 1 | 0 | | |
clonixin | [no description available] | medium | 2 | 0 | aminopyridine; organochlorine compound; pyridinemonocarboxylic acid | antipyretic; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; lipoxygenase inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug; platelet aggregation inhibitor; vasodilator agent |
flunixin meglumine | [no description available] | medium | 2 | 0 | organoammonium salt | antipyretic; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug |
c 1303 | [no description available] | medium | 1 | 0 | | |
vapiprost | [no description available] | medium | 2 | 0 | | |
cgp 47645 | [no description available] | medium | 5 | 0 | | |
9,10-dimethyl-1,2-benzanthracene | [no description available] | medium | 8 | 0 | ortho-fused polycyclic arene; tetraphenes | carcinogenic agent |
cosyntropin | [no description available] | medium | 1 | 1 | | |
ci 986 | [no description available] | medium | 1 | 0 | | |
methylmethacrylate | [no description available] | medium | 1 | 0 | enoate ester; methyl ester | allergen; polymerisation monomer |
apraclonidine | [no description available] | medium | 1 | 0 | dichlorobenzene; guanidines; imidazolines | alpha-adrenergic agonist; antiglaucoma drug; beta-adrenergic agonist; diagnostic agent; ophthalmology drug |
succinylcholine | [no description available] | medium | 3 | 0 | quaternary ammonium ion; succinate ester | drug allergen; muscle relaxant; neuromuscular agent |
ozagrel | [no description available] | medium | 5 | 0 | cinnamic acids | |
ici 192605 | [no description available] | medium | 1 | 0 | | |
prostaglandin d2 | [no description available] | medium | 3 | 0 | prostaglandins D | human metabolite; mouse metabolite |
prostaglandin a1 | [no description available] | medium | 1 | 0 | prostaglandins A | |
ro 5-4864 | [no description available] | medium | 4 | 0 | | |
1-naphthylisothiocyanate | [no description available] | medium | 1 | 0 | isothiocyanate | insecticide |
zileuton | [no description available] | medium | 2 | 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 |
phenylhydroquinone | [no description available] | medium | 1 | 0 | | |
nedocromil | [no description available] | medium | 5 | 0 | dicarboxylic acid; organic heterotricyclic compound | anti-allergic agent; anti-asthmatic drug; non-steroidal anti-inflammatory drug |
galactosamine | [no description available] | medium | 3 | 0 | D-galactosamine; primary amino compound | toxin |
nitrosomethylurethane | [no description available] | medium | 1 | 0 | carboxylic ester | |
1-nitrosoindole-3-acetonitrile | [no description available] | medium | 1 | 0 | | |
propyl-n'-nitro-n-nitrosoguanidine | [no description available] | medium | 1 | 0 | | |
methylnitronitrosoguanidine | [no description available] | medium | 4 | 0 | nitroso compound | alkylating agent |
enng | [no description available] | medium | 1 | 0 | | |
sodium fluoride | [no description available] | medium | 2 | 0 | fluoride salt | mutagen |
lipoteichoic acid | [no description available] | medium | 1 | 0 | | |
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 |
sarpogrelate | [no description available] | medium | 1 | 0 | hemisuccinate; stilbenoid | |
sulotroban | [no description available] | medium | 5 | 0 | | |
gr 144053 | [no description available] | medium | 1 | 0 | piperazines | |
edelfosine | [no description available] | medium | 4 | 0 | glycerophosphocholine | |
zm 230487 | [no description available] | medium | 1 | 0 | | |
n(6)-2-(4-amino-3-iodophenyl)ethyladenosine | [no description available] | medium | 1 | 0 | | |
tris-(2,4-di-tert-butylphenyl) phosphite | [no description available] | medium | 1 | 0 | alkylbenzene | |
mazindol | [no description available] | medium | 1 | 0 | organic molecular entity | |
amanitins | [no description available] | medium | 1 | 0 | | |
bw a1433 | [no description available] | medium | 2 | 0 | | |
n-(2-(dimethylamino)ethyl)-n-methyl-4-(2,3,6,7-tetrahydro-2,6-dioxo-1,3-dipropyl-1h-purin-8-yl)benzenesulfonamide | [no description available] | medium | 1 | 0 | | |
dehydroascorbic acid | [no description available] | medium | 1 | 0 | dehydroascorbic acid; vitamin C | coenzyme; mouse metabolite |
monodehydroascorbate | [no description available] | medium | 1 | 0 | organic radical | mouse metabolite |
desflurane | [no description available] | medium | 1 | 0 | organofluorine compound | inhalation anaesthetic |
cme-carbodiimide | [no description available] | medium | 1 | 0 | | |
vasotocin | [no description available] | medium | 2 | 0 | | |
ethoxyresorufin | [no description available] | medium | 4 | 0 | phenoxazine | |
pentoxyresorufin | [no description available] | medium | 2 | 0 | | |
carbidopa | [no description available] | medium | 1 | 0 | | |
carbidopa, levodopa drug combination | [no description available] | medium | 1 | 0 | | |
9,10-anthraquinone | [no description available] | medium | 1 | 0 | anthraquinone | |
1,3-dichloro-1-propene | [no description available] | medium | 1 | 0 | | |
methidathion | [no description available] | medium | 1 | 0 | organic thiophosphate; organothiophosphate insecticide | acaricide; agrochemical; EC 3.1.1.7 (acetylcholinesterase) inhibitor |
aldicarb | [no description available] | medium | 1 | 0 | | |
ralitoline | [no description available] | medium | 1 | 0 | | |
remacemide | [no description available] | medium | 1 | 0 | stilbenoid | |
tiagabine | [no description available] | medium | 2 | 0 | beta-amino acid; piperidinemonocarboxylic acid; tertiary amino compound; thiophenes | anticonvulsant; GABA reuptake inhibitor |
4-chloromercuribenzenesulfonate | [no description available] | medium | 1 | 0 | arenesulfonic acid; arylmercury compound | |
barium chloride | [no description available] | medium | 1 | 0 | barium salt; inorganic chloride | potassium channel blocker |
ornithine | [no description available] | medium | 1 | 0 | non-proteinogenic L-alpha-amino acid; ornithine | algal metabolite; hepatoprotective agent; mouse metabolite |
n(g)-iminoethylornithine | [no description available] | medium | 1 | 0 | L-alpha-amino acid | |
3-(2-carboxypiperazine-4-yl)-1-propenyl-1-phosphonic acid | [no description available] | medium | 1 | 0 | | |
picrotoxinin | [no description available] | medium | 2 | 0 | | |
chlormethiazole | [no description available] | medium | 2 | 0 | thiazoles | |
uridine diphosphate | [no description available] | medium | 2 | 0 | pyrimidine ribonucleoside 5'-diphosphate; uridine 5'-phosphate | Escherichia coli metabolite; mouse metabolite |
phosphorus radioisotopes | [no description available] | medium | 2 | 0 | | |
10-undecynoic acid | [no description available] | medium | 2 | 0 | medium-chain fatty acid | |
octanoylcarnitine | [no description available] | medium | 1 | 0 | O-octanoylcarnitine; saturated fatty acyl-L-carnitine | human metabolite |
acetoacetic acid | [no description available] | medium | 1 | 0 | 3-oxo fatty acid; ketone body | metabolite |
web 2347 | [no description available] | medium | 5 | 0 | | |
marimastat | [no description available] | medium | 1 | 0 | hydroxamic acid; secondary carboxamide | antineoplastic agent; matrix metalloproteinase inhibitor |
batimastat | [no description available] | medium | 2 | 0 | hydroxamic acid; L-phenylalanine derivative; organic sulfide; secondary carboxamide; thiophenes; triamide | angiogenesis inhibitor; antineoplastic agent; matrix metalloproteinase inhibitor |
o-(chloroacetylcarbamoyl)fumagillol | [no description available] | medium | 3 | 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 |
irsogladine | [no description available] | medium | 1 | 0 | dichlorobenzene | |
seratrodast | [no description available] | medium | 2 | 0 | organic molecular entity | |
4,4-dimethyloxazoline | [no description available] | medium | 1 | 0 | | |
adenosine-3',5'-cyclic phosphorothioate | [no description available] | medium | 2 | 0 | nucleoside 3',5'-cyclic phosphorothioate | |
peroxynitric acid | [no description available] | medium | 3 | 0 | nitrogen oxoacid | |
1,1-diethyl-2-hydroxy-2-nitrosohydrazine | [no description available] | medium | 2 | 0 | organic anion | |
way 100135 | [no description available] | medium | 1 | 0 | piperazines | |
ipsapirone | [no description available] | medium | 1 | 0 | N-arylpiperazine | |
cp 99994 | [no description available] | medium | 1 | 0 | | |
resiniferatoxin | [no description available] | medium | 1 | 0 | carboxylic ester; diterpenoid; enone; monomethoxybenzene; organic heteropentacyclic compound; ortho ester; phenols; tertiary alpha-hydroxy ketone | analgesic; neurotoxin; plant metabolite; TRPV1 agonist |
ahc 52 | [no description available] | medium | 1 | 0 | | |
tryptophol | [no description available] | medium | 1 | 0 | indolyl alcohol | auxin; plant metabolite; Saccharomyces cerevisiae metabolite |
nitric acid | [no description available] | medium | 1 | 0 | nitrogen oxoacid | protic solvent; reagent |
sodium lactate | [no description available] | medium | 1 | 0 | lactate salt; organic sodium salt | food acidity regulator; food preservative |
iodosobenzene | [no description available] | medium | 1 | 0 | | |
sodium tetradecyl sulfate | [no description available] | medium | 1 | 0 | | |
cl 184005 | [no description available] | medium | 1 | 0 | | |
nitrous acid | [no description available] | medium | 1 | 0 | nitrogen oxoacid | |
s-nitrosocysteine | [no description available] | medium | 1 | 0 | L-cysteine derivative; nitrosothio compound | hematologic agent; platelet aggregation inhibitor; vasodilator agent |
bw a522 | [no description available] | medium | 1 | 0 | | |
ha 1004 | [no description available] | medium | 2 | 0 | isoquinolines | |
2,4-dimethylpyridine | [no description available] | medium | 1 | 0 | methylpyridines | |
2-hexynyladenosine-5'-n-ethylcarboxamide | [no description available] | medium | 3 | 0 | | |
1,3-diisopropylcarbodiimide | [no description available] | medium | 2 | 0 | carbodiimide | peptide coupling reagent |
cromakalim | [no description available] | medium | 2 | 0 | | |
folpet | [no description available] | medium | 2 | 0 | organochlorine compound; organosulfur compound; phthalimide fungicide | antifungal agrochemical |
4-aminophenol | [no description available] | medium | 1 | 0 | aminophenol | allergen; metabolite |
dibutyryl cyclic gmp | [no description available] | medium | 1 | 0 | | |
sodium borohydride | [no description available] | medium | 1 | 0 | inorganic sodium salt; metal tetrahydridoborate | |
rogletimide | [no description available] | medium | 2 | 0 | | |
ono 4057 | [no description available] | medium | 1 | 0 | | |
tri-o-cresyl phosphate | [no description available] | medium | 1 | 0 | | |
onapristone | [no description available] | medium | 1 | 0 | | |
bromouracil | [no description available] | medium | 1 | 0 | nucleobase analogue; pyrimidines | mutagen |
bromacil | [no description available] | medium | 1 | 0 | organobromine compound; pyrimidone | |
terbacil | [no description available] | medium | 1 | 0 | organohalogen compound; pyrimidines | |
hexazinone | [no description available] | medium | 1 | 0 | 1,3,5-triazines | |
cytidylyl-3',5'-adenosine | [no description available] | medium | 3 | 0 | nucleoside analogue; purines | |
mechlorethamine | [no description available] | medium | 3 | 0 | nitrogen mustard; organochlorine compound | alkylating agent |
ici 198615 | [no description available] | medium | 3 | 0 | | |
mk 458 | [no description available] | medium | 1 | 0 | hydrochloride | anticonvulsant; antiparkinson drug; dopamine agonist |
roxatidine acetate | [no description available] | medium | 1 | 0 | piperidines | |
pibutidine hydrochloride | [no description available] | medium | 1 | 0 | hydrochloride | anti-ulcer drug; H2-receptor antagonist |
sufotidine | [no description available] | medium | 8 | 5 | piperidines | |
6-(4-nitrobenzylthio)guanosine | [no description available] | medium | 1 | 0 | | |
phenyldiazene | [no description available] | medium | 2 | 0 | | |
fura-2-am | [no description available] | medium | 1 | 0 | | |
5-iodotubercidin | [no description available] | medium | 1 | 0 | organoiodine compound | |
tubercidin | [no description available] | medium | 1 | 0 | antibiotic antifungal agent; N-glycosylpyrrolopyrimidine; ribonucleoside | antimetabolite; antineoplastic agent; bacterial metabolite |
draflazine | [no description available] | medium | 1 | 0 | | |
microcystin rr | [no description available] | medium | 1 | 0 | microcystin; organic molecular entity | bacterial metabolite; environmental contaminant; xenobiotic |
diphenic acid | [no description available] | medium | 1 | 0 | dicarboxylic acid | |
cyclobenzaprine | [no description available] | medium | 1 | 0 | carbotricyclic compound | antidepressant; muscle relaxant; tranquilizing drug |
charybdotoxin | [no description available] | medium | 2 | 0 | | |
phentolamine | [no description available] | medium | 1 | 0 | imidazoles; phenols; substituted aniline; tertiary amino compound | alpha-adrenergic antagonist; vasodilator agent |
flag peptide | [no description available] | medium | 1 | 0 | peptide | |
1-o-hexadecyl-2-arachidonyl-sn-glycero-3-phosphocholine | [no description available] | medium | 1 | 0 | | |
rink amide resin | [no description available] | medium | 1 | 0 | | |
betamethasone sodium phosphate | [no description available] | medium | 1 | 0 | organic sodium salt; tertiary alpha-hydroxy ketone | |
betamethasone | [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; fluorinated steroid; glucocorticoid; primary alpha-hydroxy ketone; tertiary alpha-hydroxy ketone | anti-asthmatic agent; anti-inflammatory drug; immunosuppressive agent |
pergolide | [no description available] | medium | 1 | 0 | diamine; methyl sulfide; organic heterotetracyclic compound | antiparkinson drug; dopamine agonist |
lactoferricin b | [no description available] | medium | 1 | 0 | | |
2-methyl-5-nitroimidazole | [no description available] | medium | 1 | 0 | C-nitro compound; imidazoles | |
avitriptan | [no description available] | medium | 1 | 0 | tryptamines | |
4-ethyl-5-(4-fluorophenyl)-2,4-dihydro-3h-1,2,4-triazole-3-thione | [no description available] | medium | 1 | 0 | | |
mezlocillin | [no description available] | medium | 1 | 0 | penicillin allergen; penicillin | antibacterial drug |
acriflavine | [no description available] | medium | 2 | 0 | | |
penicillin v | [no description available] | medium | 1 | 0 | penicillin allergen; penicillin | |
4-carboxyfluorescein | [no description available] | medium | 1 | 0 | monocarboxylic acid | fluorochrome |
sch 37370 | [no description available] | medium | 1 | 0 | | |
1,2-diaminoanthraquinone | [no description available] | medium | 1 | 0 | | |
alpha-conotoxin pnia | [no description available] | medium | 1 | 0 | | |
aminopotentidine | [no description available] | medium | 1 | 0 | aromatic ether; benzamides; guanidines; nitrile; piperidines; substituted aniline | H2-receptor antagonist |
amthamine | [no description available] | medium | 1 | 0 | thiazoles | |
iodoaminopotentidine | [no description available] | medium | 1 | 0 | | |
p-hydroxyamphetamine | [no description available] | medium | 1 | 1 | amphetamines | |
1-butanol | [no description available] | medium | 3 | 0 | alkyl alcohol; primary alcohol; short-chain primary fatty alcohol | human metabolite; mouse metabolite; protic solvent |
quinelorane | [no description available] | medium | 1 | 0 | quinazolines | |
2-(2,4-difluorophenyl)-3-(4-(4-(2-(4-trifluoromethoxybenzyl)-2h-1,2,4-triazol-3-one-4-yl)phenyl)piperazin-1-yl)-1-(1h-1,2,4-triazol-1-yl)butan-2-ol | [no description available] | medium | 8 | 0 | | |
coomassie brilliant blue | [no description available] | medium | 1 | 0 | | |
ethylmaleimide | [no description available] | medium | 7 | 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 |
tabersonine | [no description available] | medium | 1 | 0 | alkaloid ester; methyl ester; monoterpenoid indole alkaloid; organic heteropentacyclic compound | antineoplastic agent; metabolite |
2,5-pyridinedicarboxylic acid | [no description available] | medium | 1 | 0 | pyridinedicarboxylic acid | |
sch 23982 | [no description available] | medium | 1 | 0 | | |
camonagrel | [no description available] | medium | 2 | 0 | | |
setoperone | [no description available] | medium | 1 | 0 | | |
spiperone | [no description available] | medium | 2 | 0 | aromatic ketone; azaspiro compound; organofluorine compound; piperidines; tertiary amino compound | alpha-adrenergic antagonist; antipsychotic agent; dopaminergic antagonist; psychotropic drug; serotonergic antagonist |
7-hydroxy-2-n,n-dipropylaminotetralin | [no description available] | medium | 1 | 0 | tetralins | |
cefdinir | [no description available] | medium | 1 | 0 | | |
3-(2-(2,4,6-trimethylphenyl)thioethyl)-4-methylsydnone | [no description available] | medium | 1 | 0 | | |
ornidazole | [no description available] | medium | 1 | 0 | C-nitro compound; imidazoles; organochlorine compound; secondary alcohol | antiamoebic agent; antibacterial drug; antiinfective agent; antiprotozoal drug; antitrichomonal drug; epitope |
tinidazole | [no description available] | medium | 1 | 0 | imidazoles | antiamoebic agent; antibacterial drug; antiparasitic agent; antiprotozoal drug |
doranidazole | [no description available] | medium | 1 | 0 | | |
a 85783.0 | [no description available] | medium | 1 | 0 | | |
triphenyl phosphate | [no description available] | medium | 1 | 0 | aryl phosphate | flame retardant; plasticiser |
meclizine | [no description available] | medium | 3 | 0 | diarylmethane | |
benztropine | [no description available] | medium | 1 | 0 | diarylmethane | |
cy 208-243 | [no description available] | medium | 1 | 0 | phenanthridines | |
ethyl 4-dimethylaminobenzoate | [no description available] | medium | 1 | 0 | benzoate ester; ethyl ester; tertiary amino compound | |
triethylene glycol dimethacrylate | [no description available] | medium | 1 | 0 | | |
camphoroquinone | [no description available] | medium | 1 | 0 | bornane monoterpenoid; carbobicyclic compound | |
binodenoson | [no description available] | medium | 2 | 0 | | |
8-((4-chlorophenyl)thio)cyclic-3',5'-gmp | [no description available] | medium | 1 | 0 | 3',5'-cyclic purine nucleotide; aryl sulfide; organochlorine compound; ribonucleotide | protein kinase agonist |
ethyl chloride | [no description available] | medium | 1 | 0 | chloroethanes | antipruritic drug; inhalation anaesthetic; local anaesthetic |
bromoethane | [no description available] | medium | 1 | 0 | bromoalkane; bromohydrocarbon; volatile organic compound | alkylating agent; carcinogenic agent; local anaesthetic; refrigerant; solvent |
direct blue 15 | [no description available] | medium | 1 | 0 | | |
pentane | [no description available] | medium | 1 | 0 | alkane; volatile organic compound | non-polar solvent; refrigerant |
phenylalanylglycine | [no description available] | medium | 1 | 0 | dipeptide | metabolite |
ethofumesate | [no description available] | medium | 1 | 0 | 1-benzofurans; ether; methanesulfonate ester | |
rottlerin | [no description available] | medium | 1 | 0 | aromatic ketone; benzenetriol; chromenol; enone; methyl ketone | anti-allergic agent; antihypertensive agent; antineoplastic agent; apoptosis inducer; K-ATP channel agonist; metabolite |
go 6976 | [no description available] | medium | 1 | 0 | indolocarbazole; organic heterohexacyclic compound | EC 2.7.11.13 (protein kinase C) inhibitor |
7,12-dimethylbenz(a)anthracene-dihydrodiol | [no description available] | medium | 1 | 0 | | |
nicorandil | [no description available] | medium | 1 | 0 | nitrate ester; pyridinecarboxamide | potassium channel opener; vasodilator agent |
pinacidil | [no description available] | medium | 1 | 0 | pyridines | |
2-(1-octynyl)adenosine | [no description available] | medium | 2 | 0 | | |
mrs 1067 | [no description available] | medium | 1 | 0 | | |
bufotenin | [no description available] | medium | 1 | 0 | tertiary amine; tryptamine alkaloid | coral metabolite; hallucinogen |
ym 022 | [no description available] | medium | 1 | 0 | | |
8-bromoguanosino-3',5'-cyclic monophosphorothioate | [no description available] | medium | 1 | 0 | | |
eticlopride | [no description available] | medium | 1 | 0 | salicylamides | |
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 |
4-(dimethylamino)benzaldehyde | [no description available] | medium | 1 | 0 | benzaldehydes; substituted aniline; tertiary amino compound | chromogenic compound |
cerium sulfate | [no description available] | medium | 1 | 0 | | |
mestranol | [no description available] | medium | 1 | 1 | 17beta-hydroxy steroid; aromatic ether; terminal acetylenic compound | prodrug; xenoestrogen |
glycidamide | [no description available] | medium | 1 | 0 | | |
calcein am | [no description available] | medium | 1 | 0 | 2-benzofurans; acetate ester; gamma-lactone; organic heteropentacyclic compound; oxaspiro compound; xanthene dye | fluorochrome |
ro 15-4513 | [no description available] | medium | 2 | 0 | organic heterotricyclic compound; organonitrogen heterocyclic compound | |
aspartimide | [no description available] | medium | 1 | 0 | dicarboximide; primary amino compound; pyrrolidinone | Maillard reaction product |
1,2-dichloroethylene | [no description available] | medium | 1 | 0 | chloroethenes | |
phosphoryl chloride | [no description available] | medium | 1 | 0 | phosphorus coordination entity | |
pseudouridine | [no description available] | medium | 2 | 0 | pseudouridines | fundamental metabolite |
bwa 4c | [no description available] | medium | 1 | 0 | | |
alloxan | [no description available] | medium | 1 | 0 | pyrimidone | hyperglycemic agent; metabolite |
hydantocidin | [no description available] | medium | 1 | 0 | | |
cgp 35348 | [no description available] | medium | 1 | 0 | | |
1-oleoyl-2-acetylglycerol | [no description available] | medium | 1 | 0 | 1,2-diglyceride | |
2,2'-azobis(2-amidinopropane) | [no description available] | medium | 1 | 0 | monoazo compound | |
nitroblue tetrazolium | [no description available] | medium | 3 | 0 | organic cation | |
allyl sulfide | [no description available] | medium | 1 | 0 | organic sulfide | |
2-keto-4-methylvalerate | [no description available] | medium | 1 | 1 | 2-oxo monocarboxylic acid; branched-chain keto acid | algal metabolite; human metabolite |
herbimycin | [no description available] | medium | 1 | 0 | 1,4-benzoquinones; lactam; macrocycle | antimicrobial agent; apoptosis inducer; herbicide; Hsp90 inhibitor; tyrosine kinase inhibitor |
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 |
tosylphenylalanyl chloromethyl ketone | [no description available] | medium | 2 | 0 | alpha-chloroketone; sulfonamide | alkylating agent; serine proteinase inhibitor |
pyrrolidine dithiocarbamate | [no description available] | medium | 2 | 0 | dithiocarbamic acids; pyrrolidines | anticonvulsant; antineoplastic agent; geroprotector; neuroprotective agent; NF-kappaB inhibitor; radical scavenger |
2-(4-(2-(2-((4-aminophenyl)methylcarbonylamino)ethylaminocarbonyl)ethyl)phenyl)ethylamino-5'-n-ethylcarboxamidoadenosine | [no description available] | medium | 1 | 0 | | |
5-(n,n-hexamethylene)amiloride | [no description available] | medium | 1 | 0 | aromatic amine; azepanes; guanidines; monocarboxylic acid amide; organochlorine compound; pyrazines | antineoplastic agent; apoptosis inducer; odorant receptor antagonist; sodium channel blocker |
4-chloroaniline | [no description available] | medium | 1 | 0 | chloroaniline; monochlorobenzenes | |
retinol acetate | [no description available] | medium | 1 | 0 | acetate ester | |
anhydrovitamin a | [no description available] | medium | 1 | 0 | sesquiterpenoid | |
5,8,11,14-eicosatetraynoic acid | [no description available] | medium | 2 | 0 | long-chain fatty acid | |
dodine | [no description available] | medium | 1 | 0 | acetate salt; aliphatic nitrogen antifungal agent | antibacterial agent; antifungal agrochemical |
dimethyldithiocarbamate | [no description available] | medium | 1 | 0 | dithiocarbamate anions | |
quintozene | [no description available] | medium | 1 | 0 | aromatic fungicide; C-nitro compound; pentachlorobenzenes | antifungal agrochemical |
ferbam | [no description available] | medium | 1 | 0 | | |
triforine | [no description available] | medium | 1 | 0 | amide fungicide; formamides; N-alkylpiperazine; organochlorine compound | allergen; antifungal agrochemical; EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor |
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 |
norfluoxetine | [no description available] | medium | 1 | 0 | (trifluoromethyl)benzenes | |
desmethylsertraline | [no description available] | medium | 1 | 0 | | |
p(1),p(5)-di(adenosine-5'-)pentaphosphate | [no description available] | medium | 1 | 0 | organophosphate oxoanion | |
ly 367265 | [no description available] | medium | 1 | 0 | dihydropyridine; fluoroindole; tertiary amino compound; thiadiazoloquinoline | antidepressant; geroprotector; serotonergic antagonist; serotonin uptake inhibitor |
trimethylsilyl iodide | [no description available] | medium | 1 | 0 | | |
sodium iodide | [no description available] | medium | 1 | 0 | inorganic sodium salt; iodide salt | |
manoalide | [no description available] | medium | 1 | 0 | butenolide; lactol; sesterterpenoid | EC 3.1.1.4 (phospholipase A2) inhibitor; EC 5.99.1.2 (DNA topoisomerase) inhibitor; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; metabolite |
12-hydroxy-5,8,10,14-eicosatetraenoic acid | [no description available] | medium | 1 | 0 | | |
mepivacaine | [no description available] | medium | 1 | 0 | piperidinecarboxamide | drug allergen; local anaesthetic |
himbacine | [no description available] | medium | 1 | 0 | gamma-lactone; organic heterotricyclic compound; piperidine alkaloid | muscarinic antagonist |
5'-n-methylcarboxamideadenosine | [no description available] | medium | 1 | 0 | | |
suplatast tosilate | [no description available] | medium | 1 | 0 | | |
ebastine | [no description available] | medium | 1 | 0 | organic molecular entity | |
seocalcitol | [no description available] | medium | 1 | 0 | | |
desoxycorticosterone | [no description available] | medium | 1 | 0 | 20-oxo steroid; 21-hydroxy steroid; 3-oxo-Delta(4) steroid; mineralocorticoid; primary alpha-hydroxy ketone | human metabolite; mouse metabolite |
tetrahydrodeoxycorticosterone | [no description available] | medium | 1 | 0 | 21-hydroxy steroid | |
1,4-cyclohexadiene | [no description available] | medium | 1 | 0 | cyclohexadiene | |
calvatic acid | [no description available] | medium | 1 | 0 | | |
methyl sulfate | [no description available] | medium | 1 | 0 | alkyl sulfate; one-carbon compound | |
diazipine | [no description available] | medium | 1 | 0 | | |
angiotensin i | [no description available] | medium | 1 | 0 | angiotensin; peptide zwitterion | human metabolite; neurotransmitter agent |
terics | [no description available] | medium | 1 | 0 | | |
n-(2-(hydroxyethoxy)methyl)-5-methyluracil | [no description available] | medium | 1 | 0 | | |
methylacetylene | [no description available] | medium | 1 | 0 | alkyne; gas molecular entity; terminal acetylenic compound | |
ethion | [no description available] | medium | 1 | 0 | organic thiophosphate | acaricide; agrochemical; EC 3.1.1.7 (acetylcholinesterase) inhibitor; environmental contaminant; insecticide |
sulindac sulfide | [no description available] | medium | 1 | 0 | aryl sulfide; monocarboxylic acid; organofluorine compound | antineoplastic agent; apoptosis inducer; non-steroidal anti-inflammatory drug |
sulindac | [no description available] | medium | 1 | 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 |
diazoxon | [no description available] | medium | 1 | 0 | organic phosphate; pyrimidines | marine xenobiotic metabolite |
14,15-epoxy-5,8,11-eicosatrienoic acid | [no description available] | medium | 1 | 0 | long-chain fatty acid | |
nitazoxanide | [no description available] | medium | 1 | 0 | benzamides; carboxylic ester | |
canavanine | [no description available] | medium | 2 | 0 | amino acid zwitterion; non-proteinogenic L-alpha-amino acid | phytogenic insecticide; plant metabolite |
dichlorprop | [no description available] | medium | 1 | 0 | aromatic ether; dichlorobenzene; monocarboxylic acid | |
norclozapine | [no description available] | medium | 1 | 0 | dibenzodiazepine; organochlorine compound; piperazines | delta-opioid receptor agonist; metabolite; serotonergic antagonist |
vigabatrin | [no description available] | medium | 1 | 0 | gamma-amino acid | anticonvulsant; EC 2.6.1.19 (4-aminobutyrate--2-oxoglutarate transaminase) inhibitor |
castanospermine | [no description available] | medium | 1 | 0 | indolizidine alkaloid | anti-HIV-1 agent; anti-inflammatory agent; EC 3.2.1.* (glycosidase) inhibitor; metabolite |
1-azafagomine | [no description available] | medium | 1 | 0 | | |
7-hydroxystaurosporine | [no description available] | medium | 1 | 0 | | |
sq-11725 | [no description available] | medium | 1 | 1 | | |
pnu 142633f | [no description available] | medium | 1 | 0 | | |
ly 334370 | [no description available] | medium | 1 | 0 | | |
s-nitroso-n-acetylcysteine | [no description available] | medium | 1 | 0 | | |
2-amino-5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazole | [no description available] | medium | 1 | 0 | | |
methyl octanoate | [no description available] | medium | 1 | 0 | fatty acid methyl ester; octanoate ester | metabolite |
elarofiban | [no description available] | medium | 1 | 0 | | |
5'-adenylyl (beta,gamma-methylene)diphosphonate | [no description available] | medium | 1 | 0 | nucleoside triphosphate analogue | |
thiotepa | [no description available] | medium | 1 | 0 | aziridines | |
4,4'-diisothiocyanostilbene-2,2'-disulfonic acid | [no description available] | medium | 1 | 0 | | |
aspartame | [no description available] | medium | 1 | 0 | carboxylic acid; dipeptide zwitterion; dipeptide; methyl ester | apoptosis inhibitor; EC 3.1.3.1 (alkaline phosphatase) inhibitor; environmental contaminant; micronutrient; nutraceutical; sweetening agent; xenobiotic |
gibberellin a1 | [no description available] | medium | 1 | 0 | C19-gibberellin; gibberellin monocarboxylic acid; lactone | plant metabolite |
3-((3-cholamidopropyl)dimethylammonium)-1-propanesulfonate | [no description available] | medium | 1 | 0 | 1,1-diunsubstituted alkanesulfonate | |
idoxifene | [no description available] | medium | 2 | 0 | stilbenoid | |
ecdysone | [no description available] | medium | 1 | 0 | 14alpha-hydroxy steroid; 22-hydroxy steroid; 25-hydroxy steroid; 2beta-hydroxy steroid; 3beta-sterol; 6-oxo steroid; ecdysteroid | prohormone |
cyhexatin | [no description available] | medium | 1 | 0 | | |
vendex | [no description available] | medium | 1 | 0 | organotin acaricide | |
nitisinone | [no description available] | medium | 1 | 0 | (trifluoromethyl)benzenes; C-nitro compound; cyclohexanones; mesotrione | EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor |
9-ethylguanine | [no description available] | medium | 1 | 0 | | |
potassium bromide | [no description available] | medium | 1 | 0 | potassium salt | |
pkh 26 | [no description available] | medium | 1 | 0 | | |
rolofylline | [no description available] | medium | 1 | 0 | oxopurine | |
adenosine amine congener | [no description available] | medium | 1 | 0 | | |
2,3-dihydroxybenzoic acid | [no description available] | medium | 1 | 0 | dihydroxybenzoic acid | human xenobiotic metabolite; plant metabolite |
sulfasalazine | [no description available] | medium | 1 | 0 | | |
chlorfenapyr | [no description available] | medium | 1 | 0 | hemiaminal ether; monochlorobenzenes; nitrile; organochlorine acaricide; organochlorine insecticide; organofluorine acaricide; organofluorine insecticide; pyrroles | proacaricide; proinsecticide |
dimethomorph | [no description available] | medium | 1 | 0 | aromatic ether; enamide; monochlorobenzenes; morpholine fungicide; tertiary carboxamide | |
droloxifene | [no description available] | medium | 1 | 0 | stilbenoid | |
zindoxifene | [no description available] | medium | 1 | 0 | phenylindole | |
tat 59 | [no description available] | medium | 1 | 0 | aryl phosphate | |
e 5880 | [no description available] | medium | 1 | 0 | | |
ddms | [no description available] | medium | 1 | 0 | chlorophenylethane; monochlorobenzenes | |
cephalexin | [no description available] | medium | 6 | 0 | beta-lactam antibiotic allergen; cephalosporin; semisynthetic derivative | antibacterial drug |
phenoxybenzamine | [no description available] | medium | 2 | 0 | aromatic amine | |
nafenopin | [no description available] | medium | 1 | 0 | aromatic ether; monocarboxylic acid | |
nialamide | [no description available] | medium | 1 | 0 | organonitrogen compound; organooxygen compound | |
methyldopa | [no description available] | medium | 1 | 0 | L-tyrosine derivative; non-proteinogenic L-alpha-amino acid | alpha-adrenergic agonist; antihypertensive agent; hapten; peripheral nervous system drug; sympatholytic agent |
normetanephrine | [no description available] | medium | 1 | 0 | catecholamine | |
etazolate | [no description available] | medium | 1 | 0 | ethyl ester; hydrazone; pyrazolopyridine | alpha-secretase activator; antidepressant; antipsychotic agent; anxiolytic drug; GABA agent; neuroprotective agent; phosphodiesterase IV inhibitor |
fenclonine | [no description available] | medium | 1 | 0 | phenylalanine derivative | |
dimethylnitrosamine | [no description available] | medium | 3 | 0 | nitrosamine | geroprotector; mutagen |
ribavirin 5'-diphosphate | [no description available] | medium | 1 | 0 | 1-ribosyltriazole; aromatic amide; monocarboxylic acid amide; primary carboxamide; ribose monophosphate | antiviral agent; drug metabolite; EC 1.1.1.205 (IMP dehydrogenase) inhibitor; human blood serum metabolite |
hexobarbital | [no description available] | medium | 7 | 0 | barbiturates | |
dianisidine | [no description available] | medium | 1 | 0 | biphenyls | |
benzydamine | [no description available] | medium | 1 | 0 | aromatic ether; indazoles; tertiary amino compound | analgesic; central nervous system stimulant; hallucinogen; local anaesthetic; non-steroidal anti-inflammatory drug |
azaserine | [no description available] | medium | 3 | 0 | carboxylic ester; diazo compound; L-serine derivative; non-proteinogenic L-alpha-amino acid | antifungal agent; antimetabolite; antimicrobial agent; antineoplastic agent; glutamine antagonist; immunosuppressive agent; metabolite |
l 11204 | [no description available] | medium | 2 | 0 | | |
carbon disulfide | [no description available] | medium | 1 | 0 | one-carbon compound; organosulfur compound | |
3-chloroperbenzoic acid | [no description available] | medium | 1 | 0 | monochlorobenzenes; peroxy acid | |
papaverine | [no description available] | medium | 6 | 0 | benzylisoquinoline alkaloid; dimethoxybenzene; isoquinolines | antispasmodic drug; vasodilator agent |
showdomycin | [no description available] | medium | 1 | 0 | | |
allantoin | [no description available] | medium | 1 | 0 | imidazolidine-2,4-dione; ureas | Escherichia coli metabolite; human metabolite; Saccharomyces cerevisiae metabolite; vulnerary |
cephaloridine | [no description available] | medium | 1 | 0 | beta-lactam antibiotic allergen; cephalosporin; semisynthetic derivative | antibacterial drug |
ethylenebis(isothiocyanate) | [no description available] | medium | 1 | 0 | | |
methimazole | [no description available] | medium | 2 | 0 | 1,3-dihydroimidazole-2-thiones | antithyroid drug |
thiamylal | [no description available] | medium | 1 | 0 | barbiturates; organosulfur compound | sedative |
l 10503 | [no description available] | medium | 3 | 0 | | |
secobarbital | [no description available] | medium | 1 | 1 | barbiturates | anaesthesia adjuvant; GABA modulator; sedative |
nitrazepam | [no description available] | medium | 9 | 1 | 1,4-benzodiazepinone; C-nitro compound | anticonvulsant; antispasmodic drug; drug metabolite; GABA modulator; sedative |
histidinol | [no description available] | medium | 1 | 0 | amino alcohol; imidazoles | EC 2.3.1.97 (glycylpeptide N-tetradecanoyltransferase) inhibitor; Escherichia coli metabolite; human metabolite; Saccharomyces cerevisiae metabolite |
puromycin | [no description available] | medium | 2 | 0 | puromycins | antiinfective agent; antimicrobial agent; antineoplastic agent; EC 3.4.11.14 (cytosol alanyl aminopeptidase) inhibitor; EC 3.4.14.2 (dipeptidyl-peptidase II) inhibitor; nucleoside antibiotic; protein synthesis inhibitor |
acetoin | [no description available] | medium | 1 | 0 | methyl ketone; secondary alpha-hydroxy ketone | metabolite |
betazole | [no description available] | medium | 1 | 0 | primary amino compound; pyrazoles | diagnostic agent; gastrointestinal drug; histamine agonist |
trapidil | [no description available] | medium | 1 | 0 | triazolopyrimidines | |
phenylmethylsulfonyl fluoride | [no description available] | medium | 1 | 0 | acyl fluoride | serine proteinase inhibitor |
rp 59227 | [no description available] | medium | 3 | 0 | | |
ly 255283 | [no description available] | medium | 1 | 0 | aromatic ketone | |
prostaglandin f1 | [no description available] | medium | 2 | 0 | prostaglandins Falpha | human metabolite |
moxisylyte | [no description available] | medium | 1 | 0 | monoterpenoid | |
ritanserin | [no description available] | medium | 1 | 0 | organofluorine compound; piperidines; thiazolopyrimidine | antidepressant; antipsychotic agent; anxiolytic drug; dopaminergic antagonist; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; serotonergic antagonist |
4-bromophenacyl bromide | [no description available] | medium | 1 | 0 | | |
progabide | [no description available] | medium | 1 | 0 | diarylmethane | |
2-(4-chlorophenyl)-2,5-dihydropyrazolo(4,3-c)quinoline-3(3h)-one | [no description available] | medium | 1 | 0 | | |
dermorphin | [no description available] | medium | 1 | 0 | oligopeptide | |
enkephalinamide-leu | [no description available] | medium | 1 | 0 | | |
mephenesin | [no description available] | medium | 2 | 0 | aromatic ether; glycerol ether | |
dichlorodiphenyldichloroethane | [no description available] | medium | 1 | 0 | chlorophenylethane; monochlorobenzenes; organochlorine insecticide | xenobiotic metabolite |
3-nitro-2-pyridinesulfenyl | [no description available] | medium | 1 | 0 | | |
bn 50726 | [no description available] | medium | 4 | 0 | | |
bendazac | [no description available] | medium | 1 | 0 | indazoles; monocarboxylic acid | non-steroidal anti-inflammatory drug; radical scavenger |
sri 62-834 | [no description available] | medium | 3 | 0 | | |
saperconazole | [no description available] | medium | 3 | 0 | | |
rs 5186 | [no description available] | medium | 1 | 0 | | |
methylprednisolone hemisuccinate | [no description available] | medium | 1 | 0 | corticosteroid hormone; hemisuccinate | |
mdl 19660 | [no description available] | medium | 4 | 0 | | |
phosphocreatine | [no description available] | medium | 2 | 0 | phosphagen; phosphoamino acid | human metabolite; mouse metabolite |
esculetin | [no description available] | medium | 2 | 0 | hydroxycoumarin | antioxidant; plant metabolite; ultraviolet filter |
l 659989 | [no description available] | medium | 2 | 0 | | |
ro 19-3704 | [no description available] | medium | 2 | 0 | | |
beta-endorphin | [no description available] | medium | 1 | 0 | | |
phosphatidylethanol | [no description available] | medium | 1 | 0 | | |
ro 24-4736 | [no description available] | medium | 1 | 0 | | |
netropsin | [no description available] | medium | 1 | 0 | | |
lexitropsin | [no description available] | medium | 1 | 0 | | |
ws 7739 b | [no description available] | medium | 1 | 0 | | |
ym 461 | [no description available] | medium | 1 | 0 | | |
quinone methide | [no description available] | medium | 1 | 0 | quinomethane | |
tiotidine | [no description available] | medium | 1 | 0 | thiazoles | |
thymopentin | [no description available] | medium | 1 | 0 | oligopeptide | |
thymalfasin | [no description available] | medium | 1 | 0 | polypeptide | |
septide | [no description available] | medium | 1 | 0 | | |
senktide | [no description available] | medium | 1 | 0 | | |
n-formylnorleucyl-leucyl-4-phenylalanine | [no description available] | medium | 1 | 0 | | |
l 670596 | [no description available] | medium | 1 | 0 | carbazoles | |
arachidonic acid 5-hydroperoxide | [no description available] | medium | 1 | 0 | HPETE | human xenobiotic metabolite |
captafol | [no description available] | medium | 1 | 0 | isoindoles; organochlorine compound; organosulfur compound; phthalimide fungicide | antifungal agrochemical |
ro 24-0238 | [no description available] | medium | 1 | 0 | | |
lemax | [no description available] | medium | 1 | 0 | | |
ginkgolide j | [no description available] | medium | 1 | 0 | | |
ginkgolide c | [no description available] | medium | 3 | 0 | | |
selfotel | [no description available] | medium | 2 | 0 | non-proteinogenic alpha-amino acid | |
8-(n,n-diethylamino)octyl-3,4,5-trimethoxybenzoate | [no description available] | medium | 2 | 0 | trihydroxybenzoic acid | |
impromidine | [no description available] | medium | 1 | 0 | | |
quinomethionate | [no description available] | medium | 1 | 0 | dithioloquinoxaline; quinoxaline acaricide; quinoxaline antifungal agent | agrochemical |
1-dodecylimidazole | [no description available] | medium | 1 | 0 | | |
ono 6240 | [no description available] | medium | 1 | 0 | | |
2-(2-hydroxy-4-methylphenyl)aminothiazole | [no description available] | medium | 1 | 0 | organic molecular entity | |
etizolam | [no description available] | medium | 1 | 0 | organic molecular entity | |
temelastine | [no description available] | medium | 1 | 0 | pyrimidone | |
diphenylhexatriene | [no description available] | medium | 1 | 0 | alkatriene | fluorochrome |
aphidicolin | [no description available] | medium | 1 | 0 | tetracyclic diterpenoid | antimicrobial agent; antimitotic; antineoplastic agent; antiviral drug; apoptosis inducer; Aspergillus metabolite; DNA synthesis inhibitor; EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor; fungal metabolite |
phenidone | [no description available] | medium | 1 | 0 | | |
6-(5-methylimidazol-1-yl)methyl-2-naphthoic acid hydrochloride | [no description available] | medium | 1 | 0 | | |
dazmegrel | [no description available] | medium | 1 | 0 | | |
u 44069 | [no description available] | medium | 1 | 0 | prostanoid | |
ici 204,219 | [no description available] | medium | 1 | 0 | carbamate ester; indoles; N-sulfonylcarboxamide | anti-asthmatic agent; leukotriene antagonist |
cumene hydroperoxide | [no description available] | medium | 1 | 0 | peroxol | environmental contaminant; Mycoplasma genitalium metabolite; oxidising agent |
dicarbethoxydihydrocollidine | [no description available] | medium | 1 | 0 | dihydropyridine; ethyl ester | hepatic steatosis inducing agent |
3,5-dicarbethoxy-2,6-dimethyl-4-ethyl-1,4-dihydropyridine | [no description available] | medium | 1 | 0 | | |
sdz 64-412 | [no description available] | medium | 1 | 0 | | |
methylbenzoprim | [no description available] | medium | 1 | 0 | | |
cathepsin g | [no description available] | medium | 1 | 0 | | |
1,2-distearoyllecithin | [no description available] | medium | 1 | 0 | | |
7,8-dichloro-1,2,3,4-tetrahydroisoquinoline | [no description available] | medium | 1 | 0 | isoquinolines; organochlorine compound | |
mafosfamide | [no description available] | medium | 2 | 0 | | |
sarcosine | [no description available] | medium | 2 | 0 | N-alkylglycine zwitterion; N-alkylglycine; N-methyl-amino acid; N-methylglycines | Escherichia coli metabolite; glycine receptor agonist; glycine transporter 1 inhibitor; human metabolite; mouse metabolite |
sarcosine dithiocarbamate | [no description available] | medium | 2 | 0 | | |
racemetirosine | [no description available] | medium | 1 | 0 | | |
kadsurenone | [no description available] | medium | 1 | 0 | benzofurans | |
doxantrazole | [no description available] | medium | 1 | 0 | | |
cgs 15696 | [no description available] | medium | 1 | 0 | | |
octylonium | [no description available] | medium | 1 | 0 | benzamides | |
octylmethoxycinnamate | [no description available] | medium | 1 | 0 | cinnamate ester | |
idazoxan | [no description available] | medium | 1 | 0 | benzodioxine; imidazolines | alpha-adrenergic antagonist |
tridemorph | [no description available] | medium | 1 | 0 | morpholines; tertiary amino compound | antifungal agrochemical |
halofantrine | [no description available] | medium | 1 | 0 | phenanthrenes | |
l 643441 | [no description available] | medium | 1 | 0 | | |
inosine dialdehyde | [no description available] | medium | 1 | 0 | | |
dihydroalprenolol | [no description available] | medium | 1 | 0 | | |
hyaluronoglucosaminidase | [no description available] | medium | 1 | 0 | | |
fomepizole | [no description available] | medium | 1 | 0 | pyrazoles | antidote; EC 1.1.1.1 (alcohol dehydrogenase) inhibitor; protective agent |
cadaverine | [no description available] | medium | 1 | 0 | alkane-alpha,omega-diamine | Daphnia magna metabolite; Escherichia coli metabolite; mouse metabolite; plant metabolite |
rb 6110 | [no description available] | medium | 1 | 0 | | |
monomethylarsonic acid | [no description available] | medium | 1 | 0 | arsonic acids; one-carbon compound; organoarsonic acid | |
methylphosphonic acid | [no description available] | medium | 1 | 0 | one-carbon compound; phosphonic acids | |
dazoxiben | [no description available] | medium | 1 | 0 | | |
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 |
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 |
estazolam | [no description available] | medium | 1 | 0 | triazoles; triazolobenzodiazepine | anticonvulsant; anxiolytic drug; GABA modulator |
n-nitrosobutylurea | [no description available] | medium | 1 | 0 | | |
propiolactone | [no description available] | medium | 1 | 0 | propan-3-olide | |
methyl methanesulfonate | [no description available] | medium | 1 | 0 | methanesulfonate ester | alkylating agent; apoptosis inducer; carcinogenic agent; genotoxin; mutagen |
11-dodecynoic acid | [no description available] | medium | 1 | 0 | medium-chain fatty acid | |
azaconazole | [no description available] | medium | 1 | 0 | conazole fungicide; cyclic ketal; dichlorobenzene; dioxolane; triazole fungicide; triazoles | antifungal agrochemical; EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor |
ornithylamphotericin methyl ester | [no description available] | medium | 2 | 0 | | |
2-nitrophenol | [no description available] | medium | 1 | 0 | 2-nitrophenols | |
chloral hydrate | [no description available] | medium | 1 | 0 | aldehyde hydrate; ethanediol; organochlorine compound | general anaesthetic; mouse metabolite; sedative; xenobiotic |
triiodothyronine, reverse | [no description available] | medium | 1 | 0 | 3,3',5'-triiodothyronine; amino acid zwitterion | |
sulbenicillin | [no description available] | medium | 1 | 0 | penicillin | |
carbenicillin | [no description available] | medium | 1 | 0 | penicillin allergen; penicillin | antibacterial drug |
cyclacillin | [no description available] | medium | 1 | 0 | penicillin | antibacterial drug |
delphinidin | [no description available] | medium | 1 | 0 | anthocyanidin chloride | |
dicumarol | [no description available] | medium | 1 | 0 | hydroxycoumarin | anticoagulant; EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor; Hsp90 inhibitor; vitamin K antagonist |
thioguanine anhydrous | [no description available] | medium | 2 | 0 | 2-aminopurines | anticoronaviral agent; antimetabolite; antineoplastic agent |
gentian violet | [no description available] | medium | 1 | 0 | organic chloride salt | anthelminthic drug; antibacterial agent; antifungal agent; antiseptic drug; histological dye |
halothane | [no description available] | medium | 2 | 0 | haloalkane; organobromine compound; organochlorine compound; organofluorine compound | inhalation anaesthetic |
prenylamine | [no description available] | medium | 2 | 0 | diarylmethane | |
lidoflazine | [no description available] | medium | 1 | 0 | diarylmethane | |
khellin | [no description available] | medium | 1 | 0 | furanochromone; organic heterotricyclic compound; oxacycle | anti-asthmatic agent; bronchodilator agent; cardiovascular drug; vasodilator agent |
nitrosoguanidines | [no description available] | medium | 1 | 0 | | |
phosphoenolpyruvate | [no description available] | medium | 3 | 0 | carboxyalkyl phosphate; monocarboxylic acid | fundamental metabolite |
glyceraldehyde | [no description available] | medium | 1 | 0 | aldotriose | fundamental metabolite |
tripelennamine | [no description available] | medium | 1 | 0 | aromatic amine | |
1-aminoadenosine | [no description available] | medium | 1 | 0 | | |
methallibure | [no description available] | medium | 1 | 0 | | |
chlormezanone | [no description available] | medium | 1 | 0 | 1,3-thiazine; lactam; monochlorobenzenes; sulfone | antipsychotic agent; anxiolytic drug; muscle relaxant |
methocarbamol | [no description available] | medium | 1 | 0 | aromatic ether; carbamate ester; secondary alcohol | |
cyclamic acid | [no description available] | medium | 2 | 0 | sulfamic acids | environmental contaminant; human xenobiotic metabolite |
vanilmandelic acid | [no description available] | medium | 1 | 0 | 2-hydroxy monocarboxylic acid; aromatic ether; phenols | human metabolite |
zoxazolamine | [no description available] | medium | 3 | 0 | benzoxazole | |
trichloroacetic acid | [no description available] | medium | 1 | 0 | monocarboxylic acid; organochlorine compound | carcinogenic agent; metabolite; mouse metabolite |
dicamba | [no description available] | medium | 1 | 0 | dichlorobenzene; methoxybenzoic acid | agrochemical; environmental contaminant; herbicide; synthetic auxin; xenobiotic |
oxalates | [no description available] | medium | 1 | 0 | | |
mescaline | [no description available] | medium | 1 | 0 | methoxybenzenes; phenethylamine alkaloid; primary amino compound | hallucinogen |
tetrabenazine | [no description available] | medium | 1 | 0 | benzoquinolizine; cyclic ketone; tertiary amino compound | |
8-azahypoxanthine | [no description available] | medium | 1 | 0 | nucleobase analogue; triazolopyrimidines | antimalarial; EC 2.4.2.8 (hypoxanthine phosphoribosyltransferase) inhibitor |
sulfaguanidine | [no description available] | medium | 1 | 0 | sulfonamide antibiotic | antiinfective agent |
pyridoxine | [no description available] | medium | 1 | 0 | hydroxymethylpyridine; methylpyridines; monohydroxypyridine; vitamin B6 | cofactor; Escherichia coli metabolite; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite |
oxyphenbutazone | [no description available] | medium | 1 | 0 | phenols; pyrazolidines | antimicrobial agent; antineoplastic agent; antipyretic; drug metabolite; gout suppressant; non-narcotic analgesic; non-steroidal anti-inflammatory drug; xenobiotic metabolite |
trazodone hydrochloride | [no description available] | medium | 128 | 0 | hydrochloride | adrenergic antagonist; antidepressant; H1-receptor antagonist; sedative; serotonin uptake inhibitor |
fusarium | [no description available] | medium | 230 | 3 | | |
octachloronaphthalene | [no description available] | medium | 3 | 0 | | |
isomethyleugenol | [no description available] | medium | 42 | 1 | isomethyleugenol | |
glyphosate | [no description available] | medium | 19 | 0 | glycine derivative; phosphonic acid | agrochemical; EC 2.5.1.19 (3-phosphoshikimate 1-carboxyvinyltransferase) inhibitor; herbicide |
diospyros | [no description available] | medium | 1 | 0 | | |
foxes | [no description available] | medium | 1 | 1 | | |
sabinene | [no description available] | medium | 8 | 0 | thujene | plant metabolite |
s,n,n'-tripropylthiocarbamate | [no description available] | medium | 21 | 2 | tertiary amine | |
exudates | [no description available] | medium | 4 | 1 | | |
ursolic acid | [no description available] | medium | 4 | 0 | hydroxy monocarboxylic acid; pentacyclic triterpenoid | geroprotector; plant metabolite |
humulene | [no description available] | medium | 3 | 0 | alpha-humulene | |
ppi-0903 | [no description available] | medium | 1 | 0 | 1,3-thiazoles; cephalosporin; iminium betaine; organic phosphoramidate; oxime O-ether; thiadiazoles | antibacterial drug; antimicrobial agent; prodrug |
eye | [no description available] | medium | 20 | 1 | | |
cucurbitaceae | [no description available] | medium | 2 | 0 | | |
methyl salicylate | [no description available] | medium | 2 | 0 | benzoate ester; methyl ester; salicylates | flavouring agent; insect attractant; metabolite |
torpedo | [no description available] | medium | 3 | 0 | | |
trolamine salicylate | [no description available] | medium | 10 | 0 | | |
rebaudioside a | [no description available] | medium | 1 | 0 | beta-D-glucoside; rebaudioside; tetracyclic diterpenoid | sweetening agent |
apnea | [no description available] | medium | 1 | 0 | purine nucleoside | |
jaw | [no description available] | medium | 6 | 0 | indolecarboxamide | |
rosmarinic acid | [no description available] | medium | 1 | 0 | rosmarinic acid | geroprotector; plant metabolite |
phenylephrine hydrochloride | [no description available] | medium | 3 | 0 | hydrochloride | |
cinidon-ethyl | [no description available] | medium | 1 | 0 | ethyl ester; isoindoles; monochlorobenzenes | herbicide |
cetylpyridinium chloride anhydrous | [no description available] | medium | 2 | 2 | chloride salt; organic chloride salt | antiseptic drug; surfactant |
4-methoxyamphetamine | [no description available] | medium | 4 | 0 | | |
guaifenesin | [no description available] | medium | 1 | 0 | methoxybenzenes | |
hypericum | [no description available] | medium | 1 | 1 | penicillanic acids | |
inositol 3-phosphate | [no description available] | medium | 2 | 0 | | |
fenpyroximate | [no description available] | medium | 1 | 0 | pyrazole acaricide; tert-butyl ester | mitochondrial NADH:ubiquinone reductase inhibitor |