Superordinated Chemicals
This dataset contains identifiers of chemicals that were used to explicitly represent generalization in the chemical graph.
Chemicals considered by the Superordinated Chemicals dataset
(+-)-Cotinine
(+-)-Indoxacarb
(+-)-Lipoic acid
(+/-)-Camptothecin
(+/-)-Methionine
(+/-)-Naringenin
(R,S)-Epinephrine hydrochloride
(R,S)-Equol
(Z)-7-Dodecen-1-ol
(Z,E)-Diethylstilbestrol
1,1,2,2a,6a,6b-Hexachlorodecahydro-2,3,6-(methanetriyl)cyclopropa[cd]azulene-5-carbaldehyde
1,2,3,4,5,6-Hexachlorocyclohexane
1,2,3,6-Tetrahydrophthalimide
1,2,5,6,9,10-Hexabromocyclododecane
1,2-Cyclohexanedicarboxylic acid
1,2-Dichloroethylene
1,2-Dimethylcyclohexane
1,3-Dichloropropene
1,3-Dimethylcyclopentane
1,3-Pentadiene
1,4-Dichloro-2-butene
1,4-Diphenyl-1,3-butadiene
1,6,10,14-Hexadecatetraen-3-ol, 3,7,11,15-tetramethyl-
1,6-Dibromo-1,6-dideoxyhexitol
1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol
1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl 3-methylbutanoate
1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one
1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-butenone
1-(4-methylphenyl)-1-(2-pyridyl)-3-pyrrolidino prop-1-ene
1-[4,4-bis(3-methylthiophen-2-yl)but-3-en-1-yl]piperidine-3-carboxylic acid
1-[4-(4-{[2-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]ethanone
1-Cyclopropyl-6-fluoro-8-methoxy-7-(octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
1-Naphthalenepropanol, .alpha.-ethenyldecahydro-.alpha.,5,5,8a-tetramethyl-2-methylene-
1-Nitroso-1,2,3,6-tetrahydro-2,3'-bipyridine
1-Nitrosoproline
1-Octen-3-ol
1-{3-[(1E)-2-Chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropyl}-2-(2-methyl[1,1'-biphenyl]-3-yl)ethan-1-one
1.Xi.,6.xi.,7.xi.-Cadina-4,9-diene
10-Hydroxyamitriptyline
13-Docosenamide
17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-16-carbonitrile
2'-Methylspiro[4-azabicyclo[2.2.2]octane-2,5'-[1,3]oxathiolane]
2,13-Octadecadien-1-ol, 1-acetate, (2Z,13Z)-
2,2'-Bioxirane
2,3-Bis[amino[(2-aminophenyl)thio]methylene]butanedinitrile
2,3-Butanediol, 1,4-dimercapto-
2,3-Dimercaptobutanedioic acid
2,4-Decadienal
2,4-Heptadienal
2,4-HEXADIENOIC ACID, METHYL ESTER
2,5,8-Trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-ol
2,6,9,11-Dodecatetraenal, 2,6,10-trimethyl-
2,6-Nonadien-1-ol
2,6-Nonadienal
2,6-Octadien-1-ol, 3,7-dimethyl-, 1-propanoate
2,8-Dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-6-ol
2-(1-Methylheptyl)-4,6-dinitrophenyl crotonate
2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol
2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol
2-(4-tert-Butylphenoxy)cyclohexanol
2-(6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl)ethyl acetate
2-(8-Heptadecenyl)-2-imidazoline-1-ethanol
2-(Phenylmethylene)-heptanal
2-[Methyl(oleoyl)amino]ethanesulfonic acid
2-Bornyl methacrylate
2-Butene
2-Butene-1,4-dione, 1,4-diphenyl-
2-Butenedioic acid (2E)-, 1,4-dimethyl ester
2-Butenedioic acid (2E)-, di-2-propenyl ester
2-Butenedioic acid (2Z)-, butyl ester
2-Butenedioic acid, 1,4-bis(1,3-dimethylbutyl) ester
2-Butenoic acid
2-Butenoic acid, 2(or 3)-methyl-, (2E)-3,7-dimethyl-2,6-octadienyl ester
2-Butenoic acid, 2-methyl-
2-Butenoic acid, 2-phenylethyl ester
2-Butenoic acid, ethyl ester
2-Decenal
2-Ethylhexyl 2-(2,4-dichlorophenoxy)propanoate
2-Heptenal
2-Hexadecen-1-ol, 3,7,11,15-tetramethyl-
2-Hexen-1-ol, 1-acetate
2-Hexenal
2-Hexenoic acid
2-Methyl-4-propyl-1,3-oxathiane
2-Methyl-5-(2-methyl-3-methylenebicyclo[2.2.1]hept-2-yl)-2-penten-1-ol
2-Nonen-1-ol
2-Nonenal
2-Octen-1-ol, 1-acetate
2-Octenal
2-Octene
2-Octenoic acid, methyl ester
2-Pentenal
2-Pentene
2-Pentenenitrile, (2E)-
2-Phenylcyclohexanol
2-Phenylethyl 2-methylbut-2-enoate
2-Pinanol
2-Undecen-1-ol
2-Butenedioic acid
2-Dodecenal
2-Hexen-1-ol
3,4,5,6,9,9-Hexachloro-1a,2,2a,3,6,6a,7,7a-octahydro-2,7:3,6-dimethanonaphtho[2,3-b]oxirene
3,5,4'-Trihydroxystilbene
3,5-Diiodotyrosine
3,6-Anhydro-1-O-octadecanoylhexitol
3,6-Dimethyl-2,5-dioxo-1,4-dioxane
3,6-Nonadien-1-ol
3,7-Dimethyl-2,6-octadienal
3,7-Dimethyl-2,6-octadienol
3,7-Dimethyl-2,6-octadienyl acetate
3,7-Dimethyloct-6-en-1-yl 2-methylbut-2-enoate
3,7-Dimethylocta-2,6-dien-1-yl butanoate
3,7-Dimethylocta-2,6-dienyl formate
3-(1-(dimethylamino)-2-methylpentan-3-yl)phenol
3-(1-Methylpyrrolidin-2-yl)pyridine--hydrogen chloride (1/1)
3-(1-{4-[2-(Dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl)phenol
3-(4-Bromophenyl)-N,N-dimethyl-3-(pyridin-3-yl)prop-2-en-1-amine
3-(Hexahydro-4,7-methanoidan-5-yl)-1,1-dimethylurea
3-Anilino-5-methyl-5-phenylimidazolidine-2,4-dione
3-Bromo camphor
3-Buten-2-ol, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-
3-Cyclopentene-1-acetaldehyde, 2,2,3-trimethyl-
3-Epi-25-Hydroxyvitamin D3
3-Hexen-1-ol
3-Hexenal
3-Hexenoic acid
3-Hydroxy-N,N-dimethylcrotonamide dimethyl phosphate
3-Octen-1-ol
3-Phenylprop-2-enal
3-Thujanone
4,4'-(Hexane-3,4-diyl)diphenol
4-(2,6,6-Trimethyl-cyclohex-1-enyl)-but-3-en-2-one
4-Cyclohexene-1,2-dicarboxylic acid
4-Decenal
4-Hydroxytamoxifen
4-Methoxy-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-1,11-dione
4-Methyl-2-(2-methylprop-1-en-1-yl)tetrahydro-2H-pyran
4-Nonanol
4-tert-Butylcyclohexyl acetate
5,7-Dihydroxyflavanone
5-Fluoro-2'-deoxyuridine
5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one
5-Methyl-2-(prop-1-en-2-yl)cyclohexanol
5-Methyl-2-(propan-2-yl)cyclohexyl 2-hydroxybenzoate
5-Oxatricyclo[8.2.0.04,6]dodecane, 4,12,12-trimethyl-9-methylene-
6,10-Dimethyl-5,9-undecadiene-2-one
6-Isopropenyl-3-methyl-9-decen-1-yl acetate
7-[2-Amino(phenyl)acetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
7-Dodecen-1-yl acetate
7-Oxabicyclo[4.1.0]heptan-2-one, 1-methyl-4-(1-methylethenyl)-
8-Chloro-2,3,4,5-tetrahydro-3-methyl-5-phenyl-1H-3-benzazepin-7-o
8-Chloro-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol,hydrogen chloride (1:1)
8-iso PROSTAGLANDIN E2
9,12,15-Octadecatrienoic acid
9,12-Octadecadienoic acid
9-Cycloheptadecen-1-one
9-Hexadecenoic acid
9-Octadecen-1-amine
9-Octadecenenitrile
9-Octadecenoic acid, methyl ester
9-Tricosene
9a-Hydroxy-3,8a-dimethyl-5-methylidene-4a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(4H)-one
Abieta-7,13-dien-18-oic acid
AC1LDF9C
Acetic acid alpha-tocopherol
acetic acid, 1,7,7-trimethyl-bicyclo[2.2.1]hept-2-yl ester
Acetyl-DL-carnitine
Albuterol
Aldrin parent
Allethrin
alpha-[1-[(1,1-Dimethylethyl)amino]ethyl]-2,5-dimethoxybenzenemethanol
alpha-Fenchone
alpha-Phellandrene
alpha-Pinene
alpha-Terpineol
alpha-Tocopherol
Alphate
Amphetamine
Amphetamine sulfate
Anethole
Arginine
Aromadedrin
Aspartic acid
Atenolol
Benalaxyl
Benzeneacetamide, 2-[(2,5-dimethylphenoxy)methyl]-a-(methoxyimino)-N-methyl-
Benzoic acid, 2-hydroxy-6-(8-pentadecenyl)-
Benzoylprop-ethyl
Benzyl 2-methylbut-2-enoate
beta,beta-Carotene, neo D-
beta-Ocimene
beta-Pinene
Borneol propionate
Bracco 15000
But-2-enedioic acid--3-(2-aminopropyl)-1H-indol-5-ol (1/1)
Butanoic acid, 2-methyl-, 3-hexen-1-yl ester
Butanoic acid, 3-hydroxy-
Butanoic acid, 3-methyl-, 3-hexenyl ester
Butanoic acid, 3-methyl-, 5-methyl-2-(1-methylethyl)cyclohexyl ester
Buthionine sulfoximine
Cadinene
Camphene
Camphor
Captafol
Carbamic acid, ethylmethyl-, 3-[1-(dimethylamino)ethyl]phenyl ester
Carbocysteine
Carnitine
Carveol
Cedran-8-ol
CHEMBL17639
CHEMBL76399
Chlordane
Chlorpheniramine
Cillin
Cinmethylin non-stereo
Cinnamic acid
Citalopram
Citronellal
Citronellol
Colchine
Crotonaldehyde
Cyano(3-phenoxyphenyl)methyl 3-(2,2-dibromoethenyl)-2,2-dimethyl-cyclopropanecarboxylate
Cyclohexanol, 2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-
cyclohexanone, 5-methyl-2-(1-methylethyl)-
Cycloocta-1,5-diene
Cyclopentaneacetic acid, 3-oxo-2-(2-penten-1-yl)-, methyl ester
Cyclopropanecarboxylic acid, 3-(2,2-dichloroethenyl)-2,2-dimethyl-, methyl ester
Cyfluthrin
Cypermethrin
Decalin
Deprenyl hydrochloride
Diallate
Dichlorprop
Diclofop
Diclopentezol
Diethyl 2-butenedioate
Difenoconazole
Diltiazem
Dimethenamid
Dimethomorph
Dimethylamine 2-(2,4-dichlorophenoxy)propionate
Dimethylmalate
DL-Alanine
DL-Asparagine
dl-Carvone
dl-Coniine
DL-Cysteine
dl-Dopa
dl-Ethionine
DL-Glutamic acid
DL-Glutamine
dl-Methamphetamine
dl-Methamphetamine hydrochloride
DL-Methionine methylsulfonium chloride
DL-Nicotine
DL-Pantothenic acid
DL-Penicillamine
dl-Tartaric acid
DL-Thyroxine
dl-Tryptophan
DL-Verbenone
Dodec-4-en-1-al
Endosulfan
Estra-1(10),2,4-triene-2,3,17-triol
Ethyl 2-methylbut-2-enoate
Ethyl octadec-9-enoate
Etiracetam
Farnesene mixture of isomers
Farnesol
Fenoxaprop
Fenoxaprop-ethyl
Fenpropathrin
Fenpyroximate (Z,E)
Fenvalerate
Ferulic acid
Flamprop
Flamprop-isopropyl
Flamprop-methyl
Fluazifop
Fluazifop-butyl
Fludarabine Base
Fluoxastrobin (E,Z isomer)
Fluoxetine
Fluoxetine hydrochloride
Fluvalinate
Fosthiazate
Furaltadone
Furconazole
gamma-Tocopherol
Haloxyfop-methyl
Heptachlor epoxide
Heptenoic acid
hesperetine
Hex-3-en-1-yl 2-methylbut-2-enoate
Hex-3-en-1-yl 2-methylpropanoate
Hex-3-en-1-yl benzoate
Hex-3-en-1-yl formate
Hex-3-en-1-yl hexanoate
Hex-3-en-1-yl propanoate
Hex-3-ene-3,4-diyldibenzene-4,1-diyl dipropanoate
Hex-3-enyl acetate
Hexaconazole
Ibuprofen
ICRF-159
Imidazo[2,1-b]thiazole, 2,3,5,6-tetrahydro-6-phenyl-
Inositol
Isocyclemone E
Isoproterenol hydrochloride
Isovincamine
Lactic acid
Leucine
Limonene
Linalool
Lorcaserin A
Malic acid
Mecoprop
Mecoprop-dimethylammonium
Menthol
Merphalan
Metalaxyl
Methyl 2-hydroxypropanoate
Methyl 3-hexenoate
Methyl alpha-aspartylphenylalaninate
Methyl crotonate
Methyl dihydrojasmonate
Methyl geranate
Metolachlor
Mevinphos
MLS002638434
MLS003373964
Morpholine, 4-(3-(4-(1,1-dimethylethyl)phenyl)-2-methylpropyl)-2,6-dimethyl-, (4(R)-cis)-
N-(4-{[(2,4-Diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)glutamic acid
N-Acetyl-methionine
N-Acetylcysteine
N-Methyl-3-[(naphthalen-1-yl)oxy]-3-(thiophen-2-yl)propan-1-amine--hydrogen chloride (1/1)
N-Methyl-N-(1-oxo-9-octadecen-1-yl)glycine
Nerolidol
Nitenpyram
Non-6-en-1-ol
Nonachlor
O,O-Dimethyl O-[1-methyl-2-(1-phenylcarbethoxy)vinyl]phosphate
Octadec-9-enoic acid
Ofloxacin
Omeprazole
Oxamyl oximeMethyl 2-(dimethylamino)-N-hydroxy-2-oxoethanimidothioate
Panthenol
Pentitol
Perillaldehyde
Permethrin
Phenothrin
Phenylalanine
Phosphamidon
Pinane
Piperitone
Prallethrin
Proline
Prop-2-yn-1-yl 2-{4-[(5-chloro-3-fluoropyridin-2-yl)oxy]phenoxy}propanoate
Propanoic acid, 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]-
Propanoic acid, 2-hydroxy-, 2-ethylhexyl ester
Propanoic acid,2-hydroxy-,propylester
Propranolol
Propranolol hydrochloride
Pulegone
Quizalofop
Quizalofop-ethyl
Resmethrin
Rhodinol
Riboflavin monophosphate
Selenomethionine
Serine
Squalene
Stilbene
Tetrachlorovinphos
Tetramethrin
Tridec-4-en-1-yl acetate
Verbenol
Warfarin
Zopiclone