BASF-AI/PubChemSMILESCanonDescPC · Datasets at Hugging Face

description stringlengths 21 773	canonical_smiles stringlengths 19 42	labels int64 0 1
8-Mercapto-p-menthan-3-one is a p-menthane monoterpenoid.	COC1=CC=CC=C1OCC2CNC(=O)O2	0
1,2,3,4-tetrahydronaphthalene-2,3-diol is a 1,2,3,4-tetrahydronaphthalenediol.	C1=C(C=C(C(=C1C(=O)O)N)O)O	0
2-Acetyl-3-ethylpyrazine is an aromatic ketone.	C1=CC(=O)OC2=CC3=C(C=CO3)C=C21	0
Theaspirane is a norisoprenoid with forumula C13H22O that is a flavour component found in various essential oils such as raspberry oil and passion fruit oil. It has a role as a fragrance, a flavouring agent and a volatile oil component. It is an oxaspiro compound, a volatile organic compound, a norisoprenoid and an olefinic compound.	C1=CC=C2C=C(C=CC2=C1)C=O	0
6-Phenyl-2,3,4,5-tetrahydropyridazin-3-one is a member of pyridazines.	C[N+]12CN3CN(C1)CN(C3)C2	0
Cadiamine is a member of quinolizines.	CC1=NC=C(C(=C1O)C=O)CO.Cl	0
Lenalidomide is a dicarboximide that consists of 1-oxoisoindoline bearing an amino substituent at position 4 and a 2,6-dioxopiperidin-3-yl group at position 2. Inhibits the secretion of TNF-alpha. It has a role as an angiogenesis inhibitor, an antineoplastic agent and an immunomodulator. It is a member of isoindoles, a dicarboximide, a member of piperidones and an aromatic amine.	C(=O)([O-])[O-].[Ca+2]	0
3-allyl-2-hydroxybenzoic acid is a hydroxybenzoic acid. It is functionally related to a salicylic acid.	C1=CC(OC1=O)(CC(=O)O)C(=O)O	0
Potassium carbonate is a potassium salt that is the dipotassium salt of carbonic acid. It has a role as a catalyst, a fertilizer and a flame retardant. It is a carbonate salt and a potassium salt.	C1=CC(=C(C=C1CC(=O)O)O)O	0
Promecarb is an alkylbenzene.	CCCC(C)CC(C)CCC(=O)O	0
1,3-bis(3-chlorophenyl)urea is a member of ureas.	C(P(=O)(O)O)P(=O)(O)O	0
Valyl-Serine is a dipeptide.	CCCCCCCC1=CC=C(C=C1)O	0
1-(4-Methoxyphenyl)-2-phenylethane is a stilbenoid.	CCSC(=O)N(CC(C)C)CC(C)C	0
Prothipendyl is a tertiary amino compound and an aromatic amine.	CC1(CC(=O)C2=C(O1)C=CC(=C2N)C(=O)CC(CO)N)C	0
2-Cyanophenol is a member of benzenes and a nitrile.	COC1=C(C=CC(=C1)C(CO)O)OS(=O)(=O)O	0
M-tyramine is a primary amino compound that is 2-phenylethanamine substituted by a hydroxy group at position 3. It has a role as a human urinary metabolite and a neurotransmitter. It is a member of tyramines and a primary amino compound. It is a conjugate base of a m-tyraminium.	CN1CCN2C(C1)C3=CC=CC=C3CC4=CC=CC=C42	0
Ammonium sulfamate is an organic molecular entity.	CC1=CC2CCC1(C2(C)C)C	0
Tolazoline is a member of the class of imidazoles that is 4,5-dihydro-1H-imidazole substituted by a benzyl group. It has a role as an alpha-adrenergic antagonist, an antihypertensive agent and a vasodilator agent.	CC1=C2C=COC2=C(C=C1)C	0
Cartap is a nereistoxin analogue insecticide.	CC1=CC(=C(C=C1S(=O)(=O)N)S(=O)(=O)N)Cl	0
6-chloro-[1,2,4]triazolo[3,4-a]phthalazine is a triazolophthalazine.	CC1=CCCC2=C1C=CC3=C2C(=O)C(=O)C4=C3OC=C4C	0
N-butyrylbenzamide is a N-acylamide. It is functionally related to a benzamide.	CC1=CN(C(=O)NC1=O)C2CC3C(O2)COP(=O)(O3)O	0
2-[(Tert-butoxycarbonyl)amino]-3-(1H-imidazol-4-yl)propanoic acid is a histidine derivative.	C1=CC=C(C=C1)N=CC2=C(C=CC3=CC=CC=C32)O	0
Phenosulfazole is a sulfonamide.	C1CCN(C(C1)C(=O)O)O	0
Ciclobendazole is a member of benzimidazoles and a carbamate ester.	C1=CC2=C(C=CN2)C=C1N	0
7,8-Dihydro-alpha-ionone is a sesquiterpenoid.	C1=CC=C(C=C1)C(=O)C2=CC=CC=C2Cl	0
7-ethoxycoumarin is a member of the class of coumarins that is umbelliferone in which the hydroxy group at position 7 is replaced by an ethoxy group. It is an aromatic ether and a member of coumarins. It is functionally related to an umbelliferone.	C1C(OC(=N1)N)C2=CC=CC=C2	0
2-Methylfluoranthene is a member of naphthalenes.	C[N+](C)(C)CCOC(=O)C1=CC=CC=C1	0
P-hydroxymercuribenzoic acid is a mercuribenzoic acid.	CC1=CC(=C(C(=C1)OC(=O)NC)C)C	0
Benalfocin is a benzazepine.	CCC1(C(=O)NC(=O)N(C1=O)C)C2=CC=CC=C2	0
9,10-dihydroxyoctadecanoic acid is a hydroxy-fatty acid formally derived from octacecanoic (stearic) acid by hydroxy substitution at positions 9 and 10. It is a dihydroxy monocarboxylic acid and a hydroxyoctadecanoic acid. It is a conjugate acid of a 9,10-dihydroxystearate.	CC1=C(C=CC=C1Cl)[N+](=O)[O-]	0
Cinnamamide, p-hydroxy-N-(p-hydroxyphenethyl)- is a hydroxycinnamic acid.	CN1C=CC(=O)C2=CC=CC=C21	0
Ethyl 4-nitrophenyl ethylphosphonate is a phosphonic ester and an organic phosphonate.	C1=CC=C2C(=C1)C(=CN2)CCO	0
3-dimethylallyl-4-hydroxybenzoic acid is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid bearing an additional dimethylallyl substituent at position 3. It has a role as a plant metabolite. It is a conjugate acid of a 3-dimethylallyl-4-hydroxybenzoate.	CCCCCCCCCCCCOC(=O)C(C)C	0
3-dimethylallyl-4-hydroxymandelic acid is a 2-hydroxy monocarboxylic acid that is mandelic acid carrying dimethylallyl and hydroxy substituents at positions 3 and 4 respectively. It is a 2-hydroxy monocarboxylic acid and a member of phenols. It is functionally related to a mandelic acid. It is a conjugate acid of a 3-dimethylallyl-4-hydroxymandelate.	C1=CC(=CC=C1C(=O)O)N=C=S	0
3-dimethylallyl-4-hydroxyphenylpyruvic acid is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3-dimethylallyl-4-hydroxyphenyl group. It is a 2-oxo monocarboxylic acid and a member of phenols. It is functionally related to a pyruvic acid. It is a conjugate acid of a 3-dimethylallyl-4-hydroxyphenylpyruvate(1-).	C1=CC(=O)NC(=C1)C(=O)O	0
Anatalline is a citraconoyl group.	CC1=CC2=NC=CN=C2C=C1	0
Butan-2-yl 2-(2-hydroxyethyl)piperidine-1-carboxylate is a carboxylic acid and a member of piperidines.	CCN(CCCC1=CC=CC=C1)CCCC2=CC=CC=C2.Cl	0
3-Methylfluoranthene is a member of naphthalenes.	COC(=O)CP(=O)(OC)OC	0
9-methyladenine is adenine substituted with a methyl group at position N-9. It has a role as a metabolite.	C1=CC(=C(C=C1CCO)O)O	0
Azatadine is a benzo[5,6]cyclohepta[1,2-b]pyridine having a 1-methylpiperidin-4-ylidene group at the 11-position. It has a role as a H1-receptor antagonist and an anti-allergic agent. It is a benzocycloheptapyridine and a tertiary amine.	C(CS(=O)(=O)O)C(=O)O	0
Amrinone is a 3,4'-bipyridine substituted at positions 5 and 6 by an amino group and a keto function respectively. A pyridine phosphodiesterase 3 inhibitor, it is a drug that may improve the prognosis in patients with congestive heart failure. It has a role as an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor.	CC#CC#CC1=CC=C(SS1)C#CC=C	0
Incadronic acid is a 1,1-bis(phosphonic acid).	CC#CC#CC#CC#CC#CC=C	0
4-(Hydroxymethyl)benzenediazonium(1+) is a member of benzyl alcohols.	[C-]#[N+]C1=CC=CC=C1	0
N,N-dimethyltetradecanamide is a fatty amide obtained by formal condensation of the carboxy group of hexadec-9-enoic acid with dimethylamine. Skin and eye irritant. It has a role as an epitope. It is functionally related to a tetradecanoic acid and a dimethylamine.	C1=CC2=C(C=C1O)OC3=CC(=O)C=CC3=[N+]2[O-]	0
2-amino-4-chloro-5-sulfamoylbenzoic acid is a sulfonamide and a member of benzenes.	C1=CC=C2C(=C1)C=CC=C2N=C=S	0
AAPH is a monoazo compound.	C1=CC=C(C(=C1)C(=O)O)[N+](=O)[O-]	0
7-methoxycoumarin-4-acetic acid is a monocarboxylic acid. It has a role as a fluorochrome. It is functionally related to a coumarin.	CC(=O)C1=C(C=C(C=C1)OC)O	0
4-hydroxy-2,6-dimethylaniline is a substituted aniline in which the aniline ring carries 4-hydroxy and 2,6-dimethyl substituents; a urinary metabolite of lidocaine. It has a role as a drug metabolite. It is a substituted aniline and a member of phenols.	CCCCCCCCCCCCCCCC1=CC(=CC=C1)O	0
Ginkgotoxin is a member of pyridines.	C1C(COC(O1)C2=CC=CC=C2)O	0
Mecarbam is an organic thiophosphate that is O,O-diethyl hydrogen phosphorodithioate in which the hydrogen attached to a sulfur is replaced by a 2-[(ethoxycarbonyl)(methyl)amino]-2-oxoethyl group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It is an organic thiophosphate, an organothiophosphate insecticide and a carbamate ester.	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)CC4	0
1,4-diguanidinobutane is a guanidine derivative consisting of butane having guanidino groups at the 1- and 4-positions. It is a conjugate base of a 1,4-diguanidiniumylbutane. It derives from a hydride of a butane.	CCCCCCCCS(=O)C(C)CC1=CC2=C(C=C1)OCO2	0
1-methyl-3,6-dihydro-2H-pyridine-5-carboxylic acid prop-2-ynyl ester is a dihydropyridine.	COC1=C2C=COC2=NC3=CC=CC=C31	0
2-(1-piperazinyl)quinoline is a member of pyridines and a member of piperazines.	C1=C(C(=O)NC(=O)N1)Cl	0
Dotriacontanal is a long-chain fatty aldehyde resulting from the formal oxidation of the hydroxy group of dotriacontan-1-ol. It has a role as a plant metabolite. It is a long-chain fatty aldehyde and a 2,3-saturated fatty aldehyde. It is functionally related to a dotriacontane.	C1=CC=C(C=C1)N=NC2=C(N=C(C=C2)N)N	0
Methyl 3-aminobenzoate is a benzoate ester.	C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)Cl)Cl	0
Bis(2-ethylhexyl) amine is a secondary amino compound.	C[CH2-].[Mg+2].[Cl-]	0
Ethyl laurate is a fatty acid ethyl ester of lauric acid. It has a role as a metabolite.	CC(C)C1=C(C=CC(=C1)O)O	0
2-Ethoxynaphthalene is a member of naphthalenes.	CN1C2=CC=CC=C2C(=O)OC1=O	0
Methyl 4-acetylbenzoate is an aromatic ketone.	C1=CC(=C(C(=C1)Cl)CN2C=NC3=C(N=CN=C32)N)F	0
S-Seven is a dichlorobenzene.	CC1=C(C=CC(=C1)Cl)N	0
Tromantadine is a secondary carboxamide.	CC1=C(C=C(C=C1)Cl)Cl	0
Borneol is a bornane monoterpenoid that is 1,7,7-trimethylbicyclo[2.2.1]heptane substituted by a hydroxy group at position 2. It has a role as a volatile oil component and a metabolite.	CC1=C(C=C(C=C1)N)Cl	0
1-O-Tetradecylglycerol is an alkylglycerol.	C1=CC(=C(C=C1N)Cl)Cl	0
Bupivacaine hydrochloride (anhydrous) is a racemate composed of equimolar amounts of dextrobupivacaine hydrochloride and levobupivacaine hydrochloride. The monohydrate form is commonly used as a local anaesthetic. It has a role as an adrenergic antagonist, an amphiphile, an EC 3.1.1.8 (cholinesterase) inhibitor, an EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor and a local anaesthetic. It contains a levobupivacaine hydrochloride (anhydrous), a dextrobupivacaine hydrochloride (anhydrous) and a bupivacaine(1+).	C1=CC(=C(C=C1O)Cl)Cl	0
Benzoylacetonitrile is a beta-ketonitrile and an aromatic ketone. It is functionally related to a benzoic acid.	CC1=C(C=C(C=C1)Cl)N	0
7-amino-4-(trifluoromethyl)coumarin is a member of 7-aminocoumarins. It has a role as a fluorochrome.	C1=CC(=C(C=C1Cl)N)Cl	0
Tricaine methanesulfonate is a methanesulfonate salt obtained by reaction of tricaine with one molar equivalent of methanesulfonic acid. Used as an anaesthetic for fish. It has a role as a general anaesthetic. It contains a tricaine(1+).	C1=CC=C(C(=C1)C(=O)O)I=O	0
Dichromate(2-) is a divalent inorganic anion obtained by removal of both protons from dichromic acid. It is a chromium oxoanion and a divalent inorganic anion. It is a conjugate base of a hydrogen dichromate.	CCCCN=C(N)N[N+](=O)[O-]	0
4-hydroxymellein is an isochromane that is mellein bearing a hydroxy group at position 4. It has a role as an antifungal agent, a fungal metabolite, a plant metabolite, an animal metabolite and an antimicrobial agent. It is a member of isochromanes, a member of phenols and a delta-lactone. It is functionally related to a mellein.	CCC(C1=CC=CC=C1)C(=O)OCCOCCN(CC)CC	0
2',6'-dihydroxy-4'-methoxydihydrochalcone is a member of the class of dihydrochalcones that is dihydrochalcone substituted by hydroxy groups at positions 2' and 6' and a methoxy group at position 4' respectively. It has a role as an antiplasmodial drug and a radical scavenger. It is a member of dihydrochalcones, a polyphenol and a monomethoxybenzene. It is functionally related to a dihydrochalcone.	COC1=CC(=CC(=C1OC)OC)C(CN)O	0
2,4-Dihydroxy-nitrophenol is a nitrophenol.	CNCCON=C1C2=CC=CC=C2C=CC3=CC=CC=C31	0
Formyl-5-hydroxykynurenamine is a hydroxykynurenamine that is 5-hydroxykynurenamine with the hydrogen on the aryl amine replaced by a formyl group. It has a role as a metabolite and a mouse metabolite. It is a hydroxykynurenamine and a primary amino compound. It is functionally related to a 5-hydroxykynurenamine.	C1CCC(C1)C2=CC=CC=C2O	0
6-{propyl[2-(thiophen-2-yl)ethyl]amino}-5,6,7,8-tetrahydronaphthalen-1-ol is a member of tetralins.	C(CCCCCCO)CCCCCC(=O)O	0
3-(3-pyridinyl)propanoic acid is a member of pyridines.	C1CCN=C(C1)C2=CN=CC=C2	0
Diclomezine is a pyridazinone that is pyridazin-3(2H)-one which is substituted at position 6 by a 3,5-dichloro-4-methylphenyl group. A fugicide, it is used to treat rice sheath blight caused by Rhizoctonia solani. It has a role as an antifungal agrochemical. It is a dichlorobenzene and a pyridazinone.	CS(=O)(=O)OCCCNCCCOS(=O)(=O)C	0
Forchlorfenuron is a member of the class of phenylureas that is urea substituted by a phenyl group and a 2-chloropyridin-4-yl group at positions 1 and 3 respectively. It is a plant growth regulator widely used in agriculture for improving fruit quality and fruit size. It has a role as a plant growth regulator. It is a member of phenylureas and a monochloropyridine.	COC1=CC2=C(C=C1)NC=C2CC(=O)O	0
2-Hydroxy-6-tridecylbenzoic acid is a hydroxybenzoic acid. It is functionally related to a salicylic acid.	CCOC(=O)CSCCC1NC(CS1)C(=O)O	0
Nonanophenone is an aromatic ketone that consists of benzene substituted by a nonanoyl group.	C1=CC2=C3C(=C1)C=CC4=C3C(=CC(=C4)O)C=C2	0
Bis(2-butoxyethyl)phthalate is a phthalate ester obtained by the formal condensation of both the carboxy groups of phthalic acid with two molecules of 2-butoxyethanol. It has a role as a xenobiotic. It is a diester and a phthalate ester. It is functionally related to a 2-butoxyethanol.	C1=CN2C(=O)C3=C(NC2=N1)N=CN3	0
Decylamine-N,N-dimethyl-N-oxide is a tertiary amine oxide that is the N-oxide of N,N-dimethyldecan-1-amine. It has a role as an environmental contaminant and a xenobiotic.	C1CCN(CC1)C2=NC(=N)N(C(=C2)N)O	0
2-aminosulfonyl-benzoic acid methyl ester is a benzoate ester that is methyl benzoate substituted by a sulfamoyl group at position 2. It is a metabolite of the herbicide metsulfuron-methyl. It has a role as a marine xenobiotic metabolite. It is a benzoate ester, a sulfonamide and a methyl ester.	CCCCCCCCCCCC(=O)N(CCO)CCO	0
MCPA-thioethyl is an aromatic ether. It has a role as a phenoxy herbicide.	CC1=CC2=CC=CC(=C2C=C1)C	0
Nitrapyrin is a chloropyridine that is 2-chloropyridine which is substituted by a trichloromethyl group at position 6. It is a nitrification inhibitor that is co-applied with nitrogen fertilizer in agroecosystems. It has a role as a nitrification inhibitor, an antibacterial agent and an agrochemical.	CCC1=CN=C(C(=N1)CC)C	0
Benzthiazuron is a member of benzothiazoles.	CC(=O)CCC(C1=COC=C1)O	0
Atropaldehyde is a member of phenylacetaldehydes.	CCCCCCCCCCCCCCCCC(C(=O)O)O	0
Alpha-Trichloromethylbenzyl acetate is a carboxylic ester. It is functionally related to a benzyl alcohol.	CC(=C1CCC(CC1)(C)OC(=O)C)C	0
Pentadecanedioic acid is a long-chain fatty acid.	CC(C)N(C1=CC=CC=C1)C(=O)CCl	0
Dihydro-7-hydroxymyoporone is an aliphatic alcohol.	CCCNCC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O	0
Alpha-Campholene acetate is a monoterpenoid.	C1=CC=C2C(=C1)NC(=N2)C3=NC4=CC=CC=C4S3	0
Fenpentadiol is an organochlorine compound.	CCC(CCCC(=O)O)COC(=O)C1=CC=CC=C1C(=O)O	0
6-Methoxyflavone is a member of flavonoids and an ether.	CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C	0
2-oxosuberic acid is an oxo dicarboxylic acid that is suberic acid substituted by an oxo group at position 2. It is functionally related to a suberic acid. It is a conjugate acid of a 2-oxosuberate(2-).	CNC(=O)N(C)C1=NN=C(S1)C(F)(F)F	0
1-(1,3-benzodioxol-5-yl)-3-(1-piperidinyl)-1-propanone is a member of benzodioxoles.	CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)O	0
4-carboxymethyl-4-methylbut-2-en-1,4-olide is a 5-oxo-2-furylacetic acid having a 4-methyl substituent. It is a conjugate acid of a 4-carboxylatomethyl-4-methylbut-2-en-1,4-olide(1-).	COC1=CC2=C(C=C1)C(=CC=C2)C#N	0
Alpha-Methylbiotin is a member of biotins.	C1=CC2=C(C=C1O)OC(=C2)C3=CC(=CC(=C3)O)O	0
(2,2,3-trimethylcyclopent-3-en-1-yl)acetonitrile is a nitrile that is acetonitrile in which one of the hydrogens has been replaced by a 2,2,3-trimethylcyclopent-3-en-1-yl group. A powerful fragrance compound with pine, rosemary and hay-like tonalities. It has a role as a fragrance. It is a nitrile and a volatile organic compound. It derives from a hydride of a cyclopentene.	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO	0
Ethyl 3-(4-methoxyphenyl)oxirane-2-carboxylate is a member of methoxybenzenes.	CC(C)C1=CC=C(C=C1)NC(=O)N	0
1-(4-chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)pentan-3-ol is a tertiary alcohol that is pentan-3-ol substituted by a 4-chlorophenyl, methyl, methyl, and a 1H-1,2,4-triazol-1-ylmethyl at positions 1, 4, 4 and 3 respectively. It is a member of monochlorobenzenes, a member of triazoles and a tertiary alcohol.	C1=CC(=CC=C1CCC2=CC(=CC(=C2)O)O)O	0
Methyl 3,5-dichloro-4-hydroxybenzoate is a 4-hydroxybenzoate ester.	O1[SiH2]O[SiH2]O[SiH2]O[SiH2]1	0
2-Methoxy-4-nitrophenol is a member of 4-nitrophenols.	CC(C)(C)NCC(COC1=CC=CC2=C1C(=C(N2)C#N)I)O	0

8-Mercapto-p-menthan-3-one is a p-menthane monoterpenoid.

COC1=CC=CC=C1OCC2CNC(=O)O2

0

1,2,3,4-tetrahydronaphthalene-2,3-diol is a 1,2,3,4-tetrahydronaphthalenediol.

C1=C(C=C(C(=C1C(=O)O)N)O)O

0

2-Acetyl-3-ethylpyrazine is an aromatic ketone.

C1=CC(=O)OC2=CC3=C(C=CO3)C=C21

0

Theaspirane is a norisoprenoid with forumula C13H22O that is a flavour component found in various essential oils such as raspberry oil and passion fruit oil. It has a role as a fragrance, a flavouring agent and a volatile oil component. It is an oxaspiro compound, a volatile organic compound, a norisoprenoid and an olefinic compound.

C1=CC=C2C=C(C=CC2=C1)C=O

0

6-Phenyl-2,3,4,5-tetrahydropyridazin-3-one is a member of pyridazines.

C[N+]12CN3CN(C1)CN(C3)C2

0

Cadiamine is a member of quinolizines.

CC1=NC=C(C(=C1O)C=O)CO.Cl

0

Lenalidomide is a dicarboximide that consists of 1-oxoisoindoline bearing an amino substituent at position 4 and a 2,6-dioxopiperidin-3-yl group at position 2. Inhibits the secretion of TNF-alpha. It has a role as an angiogenesis inhibitor, an antineoplastic agent and an immunomodulator. It is a member of isoindoles, a dicarboximide, a member of piperidones and an aromatic amine.

C(=O)([O-])[O-].[Ca+2]

0

3-allyl-2-hydroxybenzoic acid is a hydroxybenzoic acid. It is functionally related to a salicylic acid.

C1=CC(OC1=O)(CC(=O)O)C(=O)O

0

Potassium carbonate is a potassium salt that is the dipotassium salt of carbonic acid. It has a role as a catalyst, a fertilizer and a flame retardant. It is a carbonate salt and a potassium salt.

C1=CC(=C(C=C1CC(=O)O)O)O

0

Promecarb is an alkylbenzene.

CCCC(C)CC(C)CCC(=O)O

0

1,3-bis(3-chlorophenyl)urea is a member of ureas.

C(P(=O)(O)O)P(=O)(O)O

0

Valyl-Serine is a dipeptide.

CCCCCCCC1=CC=C(C=C1)O

0

1-(4-Methoxyphenyl)-2-phenylethane is a stilbenoid.

CCSC(=O)N(CC(C)C)CC(C)C

0

Prothipendyl is a tertiary amino compound and an aromatic amine.

CC1(CC(=O)C2=C(O1)C=CC(=C2N)C(=O)CC(CO)N)C

0

2-Cyanophenol is a member of benzenes and a nitrile.

COC1=C(C=CC(=C1)C(CO)O)OS(=O)(=O)O

0

M-tyramine is a primary amino compound that is 2-phenylethanamine substituted by a hydroxy group at position 3. It has a role as a human urinary metabolite and a neurotransmitter. It is a member of tyramines and a primary amino compound. It is a conjugate base of a m-tyraminium.

CN1CCN2C(C1)C3=CC=CC=C3CC4=CC=CC=C42

0

Ammonium sulfamate is an organic molecular entity.

CC1=CC2CCC1(C2(C)C)C

0

Tolazoline is a member of the class of imidazoles that is 4,5-dihydro-1H-imidazole substituted by a benzyl group. It has a role as an alpha-adrenergic antagonist, an antihypertensive agent and a vasodilator agent.

CC1=C2C=COC2=C(C=C1)C

0

Cartap is a nereistoxin analogue insecticide.

CC1=CC(=C(C=C1S(=O)(=O)N)S(=O)(=O)N)Cl

0

6-chloro-[1,2,4]triazolo[3,4-a]phthalazine is a triazolophthalazine.

CC1=CCCC2=C1C=CC3=C2C(=O)C(=O)C4=C3OC=C4C

0

N-butyrylbenzamide is a N-acylamide. It is functionally related to a benzamide.

CC1=CN(C(=O)NC1=O)C2CC3C(O2)COP(=O)(O3)O

0

2-[(Tert-butoxycarbonyl)amino]-3-(1H-imidazol-4-yl)propanoic acid is a histidine derivative.

C1=CC=C(C=C1)N=CC2=C(C=CC3=CC=CC=C32)O

0

Phenosulfazole is a sulfonamide.

C1CCN(C(C1)C(=O)O)O

0

Ciclobendazole is a member of benzimidazoles and a carbamate ester.

C1=CC2=C(C=CN2)C=C1N

0

7,8-Dihydro-alpha-ionone is a sesquiterpenoid.

C1=CC=C(C=C1)C(=O)C2=CC=CC=C2Cl

0

7-ethoxycoumarin is a member of the class of coumarins that is umbelliferone in which the hydroxy group at position 7 is replaced by an ethoxy group. It is an aromatic ether and a member of coumarins. It is functionally related to an umbelliferone.

C1C(OC(=N1)N)C2=CC=CC=C2

0

2-Methylfluoranthene is a member of naphthalenes.

C[N+](C)(C)CCOC(=O)C1=CC=CC=C1

0

P-hydroxymercuribenzoic acid is a mercuribenzoic acid.

CC1=CC(=C(C(=C1)OC(=O)NC)C)C

0

Benalfocin is a benzazepine.

CCC1(C(=O)NC(=O)N(C1=O)C)C2=CC=CC=C2

0

9,10-dihydroxyoctadecanoic acid is a hydroxy-fatty acid formally derived from octacecanoic (stearic) acid by hydroxy substitution at positions 9 and 10. It is a dihydroxy monocarboxylic acid and a hydroxyoctadecanoic acid. It is a conjugate acid of a 9,10-dihydroxystearate.

CC1=C(C=CC=C1Cl)[N+](=O)[O-]

0

Cinnamamide, p-hydroxy-N-(p-hydroxyphenethyl)- is a hydroxycinnamic acid.

CN1C=CC(=O)C2=CC=CC=C21

0

Ethyl 4-nitrophenyl ethylphosphonate is a phosphonic ester and an organic phosphonate.

C1=CC=C2C(=C1)C(=CN2)CCO

0

3-dimethylallyl-4-hydroxybenzoic acid is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid bearing an additional dimethylallyl substituent at position 3. It has a role as a plant metabolite. It is a conjugate acid of a 3-dimethylallyl-4-hydroxybenzoate.

CCCCCCCCCCCCOC(=O)C(C)C

0

3-dimethylallyl-4-hydroxymandelic acid is a 2-hydroxy monocarboxylic acid that is mandelic acid carrying dimethylallyl and hydroxy substituents at positions 3 and 4 respectively. It is a 2-hydroxy monocarboxylic acid and a member of phenols. It is functionally related to a mandelic acid. It is a conjugate acid of a 3-dimethylallyl-4-hydroxymandelate.

C1=CC(=CC=C1C(=O)O)N=C=S

0

3-dimethylallyl-4-hydroxyphenylpyruvic acid is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3-dimethylallyl-4-hydroxyphenyl group. It is a 2-oxo monocarboxylic acid and a member of phenols. It is functionally related to a pyruvic acid. It is a conjugate acid of a 3-dimethylallyl-4-hydroxyphenylpyruvate(1-).

C1=CC(=O)NC(=C1)C(=O)O

0

Anatalline is a citraconoyl group.

CC1=CC2=NC=CN=C2C=C1

0

Butan-2-yl 2-(2-hydroxyethyl)piperidine-1-carboxylate is a carboxylic acid and a member of piperidines.

CCN(CCCC1=CC=CC=C1)CCCC2=CC=CC=C2.Cl

0

3-Methylfluoranthene is a member of naphthalenes.

COC(=O)CP(=O)(OC)OC

0

9-methyladenine is adenine substituted with a methyl group at position N-9. It has a role as a metabolite.

C1=CC(=C(C=C1CCO)O)O

0

Azatadine is a benzo[5,6]cyclohepta[1,2-b]pyridine having a 1-methylpiperidin-4-ylidene group at the 11-position. It has a role as a H1-receptor antagonist and an anti-allergic agent. It is a benzocycloheptapyridine and a tertiary amine.

C(CS(=O)(=O)O)C(=O)O

0

Amrinone is a 3,4'-bipyridine substituted at positions 5 and 6 by an amino group and a keto function respectively. A pyridine phosphodiesterase 3 inhibitor, it is a drug that may improve the prognosis in patients with congestive heart failure. It has a role as an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor.

CC#CC#CC1=CC=C(SS1)C#CC=C

0

Incadronic acid is a 1,1-bis(phosphonic acid).

CC#CC#CC#CC#CC#CC=C

0

4-(Hydroxymethyl)benzenediazonium(1+) is a member of benzyl alcohols.

[C-]#[N+]C1=CC=CC=C1

0

N,N-dimethyltetradecanamide is a fatty amide obtained by formal condensation of the carboxy group of hexadec-9-enoic acid with dimethylamine. Skin and eye irritant. It has a role as an epitope. It is functionally related to a tetradecanoic acid and a dimethylamine.

C1=CC2=C(C=C1O)OC3=CC(=O)C=CC3=[N+]2[O-]

0

2-amino-4-chloro-5-sulfamoylbenzoic acid is a sulfonamide and a member of benzenes.

C1=CC=C2C(=C1)C=CC=C2N=C=S

0

AAPH is a monoazo compound.

C1=CC=C(C(=C1)C(=O)O)[N+](=O)[O-]

0

7-methoxycoumarin-4-acetic acid is a monocarboxylic acid. It has a role as a fluorochrome. It is functionally related to a coumarin.

CC(=O)C1=C(C=C(C=C1)OC)O

0

4-hydroxy-2,6-dimethylaniline is a substituted aniline in which the aniline ring carries 4-hydroxy and 2,6-dimethyl substituents; a urinary metabolite of lidocaine. It has a role as a drug metabolite. It is a substituted aniline and a member of phenols.

CCCCCCCCCCCCCCCC1=CC(=CC=C1)O

0

Ginkgotoxin is a member of pyridines.

C1C(COC(O1)C2=CC=CC=C2)O

0

Mecarbam is an organic thiophosphate that is O,O-diethyl hydrogen phosphorodithioate in which the hydrogen attached to a sulfur is replaced by a 2-[(ethoxycarbonyl)(methyl)amino]-2-oxoethyl group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It is an organic thiophosphate, an organothiophosphate insecticide and a carbamate ester.

CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)CC4

0

1,4-diguanidinobutane is a guanidine derivative consisting of butane having guanidino groups at the 1- and 4-positions. It is a conjugate base of a 1,4-diguanidiniumylbutane. It derives from a hydride of a butane.

CCCCCCCCS(=O)C(C)CC1=CC2=C(C=C1)OCO2

0

1-methyl-3,6-dihydro-2H-pyridine-5-carboxylic acid prop-2-ynyl ester is a dihydropyridine.

COC1=C2C=COC2=NC3=CC=CC=C31

0

2-(1-piperazinyl)quinoline is a member of pyridines and a member of piperazines.

C1=C(C(=O)NC(=O)N1)Cl

0

Dotriacontanal is a long-chain fatty aldehyde resulting from the formal oxidation of the hydroxy group of dotriacontan-1-ol. It has a role as a plant metabolite. It is a long-chain fatty aldehyde and a 2,3-saturated fatty aldehyde. It is functionally related to a dotriacontane.

C1=CC=C(C=C1)N=NC2=C(N=C(C=C2)N)N

0

Methyl 3-aminobenzoate is a benzoate ester.

C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)Cl)Cl

0

Bis(2-ethylhexyl) amine is a secondary amino compound.

C[CH2-].[Mg+2].[Cl-]

0

Ethyl laurate is a fatty acid ethyl ester of lauric acid. It has a role as a metabolite.

CC(C)C1=C(C=CC(=C1)O)O

0

2-Ethoxynaphthalene is a member of naphthalenes.

CN1C2=CC=CC=C2C(=O)OC1=O

0

Methyl 4-acetylbenzoate is an aromatic ketone.

C1=CC(=C(C(=C1)Cl)CN2C=NC3=C(N=CN=C32)N)F

0

S-Seven is a dichlorobenzene.

CC1=C(C=CC(=C1)Cl)N

0

Tromantadine is a secondary carboxamide.

CC1=C(C=C(C=C1)Cl)Cl

0

Borneol is a bornane monoterpenoid that is 1,7,7-trimethylbicyclo[2.2.1]heptane substituted by a hydroxy group at position 2. It has a role as a volatile oil component and a metabolite.

CC1=C(C=C(C=C1)N)Cl

0

1-O-Tetradecylglycerol is an alkylglycerol.

C1=CC(=C(C=C1N)Cl)Cl

0

Bupivacaine hydrochloride (anhydrous) is a racemate composed of equimolar amounts of dextrobupivacaine hydrochloride and levobupivacaine hydrochloride. The monohydrate form is commonly used as a local anaesthetic. It has a role as an adrenergic antagonist, an amphiphile, an EC 3.1.1.8 (cholinesterase) inhibitor, an EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor and a local anaesthetic. It contains a levobupivacaine hydrochloride (anhydrous), a dextrobupivacaine hydrochloride (anhydrous) and a bupivacaine(1+).

C1=CC(=C(C=C1O)Cl)Cl

0

Benzoylacetonitrile is a beta-ketonitrile and an aromatic ketone. It is functionally related to a benzoic acid.

CC1=C(C=C(C=C1)Cl)N

0

7-amino-4-(trifluoromethyl)coumarin is a member of 7-aminocoumarins. It has a role as a fluorochrome.

C1=CC(=C(C=C1Cl)N)Cl

0

Tricaine methanesulfonate is a methanesulfonate salt obtained by reaction of tricaine with one molar equivalent of methanesulfonic acid. Used as an anaesthetic for fish. It has a role as a general anaesthetic. It contains a tricaine(1+).

C1=CC=C(C(=C1)C(=O)O)I=O

0

Dichromate(2-) is a divalent inorganic anion obtained by removal of both protons from dichromic acid. It is a chromium oxoanion and a divalent inorganic anion. It is a conjugate base of a hydrogen dichromate.

CCCCN=C(N)N[N+](=O)[O-]

0

4-hydroxymellein is an isochromane that is mellein bearing a hydroxy group at position 4. It has a role as an antifungal agent, a fungal metabolite, a plant metabolite, an animal metabolite and an antimicrobial agent. It is a member of isochromanes, a member of phenols and a delta-lactone. It is functionally related to a mellein.

CCC(C1=CC=CC=C1)C(=O)OCCOCCN(CC)CC

0

2',6'-dihydroxy-4'-methoxydihydrochalcone is a member of the class of dihydrochalcones that is dihydrochalcone substituted by hydroxy groups at positions 2' and 6' and a methoxy group at position 4' respectively. It has a role as an antiplasmodial drug and a radical scavenger. It is a member of dihydrochalcones, a polyphenol and a monomethoxybenzene. It is functionally related to a dihydrochalcone.

COC1=CC(=CC(=C1OC)OC)C(CN)O

0

2,4-Dihydroxy-nitrophenol is a nitrophenol.

CNCCON=C1C2=CC=CC=C2C=CC3=CC=CC=C31

0

Formyl-5-hydroxykynurenamine is a hydroxykynurenamine that is 5-hydroxykynurenamine with the hydrogen on the aryl amine replaced by a formyl group. It has a role as a metabolite and a mouse metabolite. It is a hydroxykynurenamine and a primary amino compound. It is functionally related to a 5-hydroxykynurenamine.

C1CCC(C1)C2=CC=CC=C2O

0

6-{propyl[2-(thiophen-2-yl)ethyl]amino}-5,6,7,8-tetrahydronaphthalen-1-ol is a member of tetralins.

C(CCCCCCO)CCCCCC(=O)O

0

3-(3-pyridinyl)propanoic acid is a member of pyridines.

C1CCN=C(C1)C2=CN=CC=C2

0

Diclomezine is a pyridazinone that is pyridazin-3(2H)-one which is substituted at position 6 by a 3,5-dichloro-4-methylphenyl group. A fugicide, it is used to treat rice sheath blight caused by Rhizoctonia solani. It has a role as an antifungal agrochemical. It is a dichlorobenzene and a pyridazinone.

CS(=O)(=O)OCCCNCCCOS(=O)(=O)C

0

Forchlorfenuron is a member of the class of phenylureas that is urea substituted by a phenyl group and a 2-chloropyridin-4-yl group at positions 1 and 3 respectively. It is a plant growth regulator widely used in agriculture for improving fruit quality and fruit size. It has a role as a plant growth regulator. It is a member of phenylureas and a monochloropyridine.

COC1=CC2=C(C=C1)NC=C2CC(=O)O

0

2-Hydroxy-6-tridecylbenzoic acid is a hydroxybenzoic acid. It is functionally related to a salicylic acid.

CCOC(=O)CSCCC1NC(CS1)C(=O)O

0

Nonanophenone is an aromatic ketone that consists of benzene substituted by a nonanoyl group.

C1=CC2=C3C(=C1)C=CC4=C3C(=CC(=C4)O)C=C2

0

Bis(2-butoxyethyl)phthalate is a phthalate ester obtained by the formal condensation of both the carboxy groups of phthalic acid with two molecules of 2-butoxyethanol. It has a role as a xenobiotic. It is a diester and a phthalate ester. It is functionally related to a 2-butoxyethanol.

C1=CN2C(=O)C3=C(NC2=N1)N=CN3

0

Decylamine-N,N-dimethyl-N-oxide is a tertiary amine oxide that is the N-oxide of N,N-dimethyldecan-1-amine. It has a role as an environmental contaminant and a xenobiotic.

C1CCN(CC1)C2=NC(=N)N(C(=C2)N)O

0

2-aminosulfonyl-benzoic acid methyl ester is a benzoate ester that is methyl benzoate substituted by a sulfamoyl group at position 2. It is a metabolite of the herbicide metsulfuron-methyl. It has a role as a marine xenobiotic metabolite. It is a benzoate ester, a sulfonamide and a methyl ester.

CCCCCCCCCCCC(=O)N(CCO)CCO

0

MCPA-thioethyl is an aromatic ether. It has a role as a phenoxy herbicide.

CC1=CC2=CC=CC(=C2C=C1)C

0

Nitrapyrin is a chloropyridine that is 2-chloropyridine which is substituted by a trichloromethyl group at position 6. It is a nitrification inhibitor that is co-applied with nitrogen fertilizer in agroecosystems. It has a role as a nitrification inhibitor, an antibacterial agent and an agrochemical.

CCC1=CN=C(C(=N1)CC)C

0

Benzthiazuron is a member of benzothiazoles.

CC(=O)CCC(C1=COC=C1)O

0

Atropaldehyde is a member of phenylacetaldehydes.

CCCCCCCCCCCCCCCCC(C(=O)O)O

0

Alpha-Trichloromethylbenzyl acetate is a carboxylic ester. It is functionally related to a benzyl alcohol.

CC(=C1CCC(CC1)(C)OC(=O)C)C

0

Pentadecanedioic acid is a long-chain fatty acid.

CC(C)N(C1=CC=CC=C1)C(=O)CCl

0

Dihydro-7-hydroxymyoporone is an aliphatic alcohol.

CCCNCC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O

0

Alpha-Campholene acetate is a monoterpenoid.

C1=CC=C2C(=C1)NC(=N2)C3=NC4=CC=CC=C4S3

0

Fenpentadiol is an organochlorine compound.

CCC(CCCC(=O)O)COC(=O)C1=CC=CC=C1C(=O)O

0

6-Methoxyflavone is a member of flavonoids and an ether.

CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C

0

2-oxosuberic acid is an oxo dicarboxylic acid that is suberic acid substituted by an oxo group at position 2. It is functionally related to a suberic acid. It is a conjugate acid of a 2-oxosuberate(2-).

CNC(=O)N(C)C1=NN=C(S1)C(F)(F)F

0

1-(1,3-benzodioxol-5-yl)-3-(1-piperidinyl)-1-propanone is a member of benzodioxoles.

CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)O

0

4-carboxymethyl-4-methylbut-2-en-1,4-olide is a 5-oxo-2-furylacetic acid having a 4-methyl substituent. It is a conjugate acid of a 4-carboxylatomethyl-4-methylbut-2-en-1,4-olide(1-).

COC1=CC2=C(C=C1)C(=CC=C2)C#N

0

Alpha-Methylbiotin is a member of biotins.

C1=CC2=C(C=C1O)OC(=C2)C3=CC(=CC(=C3)O)O

0

(2,2,3-trimethylcyclopent-3-en-1-yl)acetonitrile is a nitrile that is acetonitrile in which one of the hydrogens has been replaced by a 2,2,3-trimethylcyclopent-3-en-1-yl group. A powerful fragrance compound with pine, rosemary and hay-like tonalities. It has a role as a fragrance. It is a nitrile and a volatile organic compound. It derives from a hydride of a cyclopentene.

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO

0

Ethyl 3-(4-methoxyphenyl)oxirane-2-carboxylate is a member of methoxybenzenes.

CC(C)C1=CC=C(C=C1)NC(=O)N

0

1-(4-chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)pentan-3-ol is a tertiary alcohol that is pentan-3-ol substituted by a 4-chlorophenyl, methyl, methyl, and a 1H-1,2,4-triazol-1-ylmethyl at positions 1, 4, 4 and 3 respectively. It is a member of monochlorobenzenes, a member of triazoles and a tertiary alcohol.

C1=CC(=CC=C1CCC2=CC(=CC(=C2)O)O)O

0

Methyl 3,5-dichloro-4-hydroxybenzoate is a 4-hydroxybenzoate ester.

O1[SiH2]O[SiH2]O[SiH2]O[SiH2]1

0

2-Methoxy-4-nitrophenol is a member of 4-nitrophenols.

CC(C)(C)NCC(COC1=CC=CC2=C1C(=C(N2)C#N)I)O

0