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 ole... | 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... | 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-d... | 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 ... | 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 thiopho... | 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 ... | 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... | 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 poly... | 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 ... | 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 organi... | 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 alco... | 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 |
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