mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>N1([C@@](CCC1)(C(=O)NC2=CN=C(C=C2)F)C)C3=NN4C(C(=N3)NC5=NNC(=C5)C6CC6)=CC=C4</smiles> is A pyrrolotriazine that is pyrrolo[2,1-f][1,2,4]triazine which is substituted at position 2 by the pyrrolidine nitrogen of (2S)-N-(6-fluoropyridin-3-yl)-2-methylprolinamide, and at position 4 by a (5-cyclopropyl-1H-pyrazol-3-yl)amino group. It is a potent, reversible inhibitor of the insulin-like growth factor 1 receptor/insulin receptor family kinases. It has the role of antineoplastic agent. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is also related to or classified as pyrazoles, pyridines, pyrrolidines, pyrrolotriazine.
The molecule <smiles>S(=O)(=O)(OC=1C(=CC(=CC1)CC(O)=O)OC)O</smiles> is Homovanillic acid sulfate. It is also related to or classified as alcohol . It is also related to or classified as phenols .
The molecule <smiles>C/1(\C[C@H]2O[C@@H](C1)C[C@]3(C([C@H](C[C@@H](C[C@H](CC(O[C@@H]([C@@H](C)O)C[C@@]4(C\C(\[C@@H]([C@](C(C=C2)(C)C)(O4)O)OC(/C=C/C=C/CCC)=O)=C/C(OC)=O)[H])=O)O)O3)OC(C)=O)(C)C)O)=C\C(OC)=O</smiles> is A member of the class of bryostatins that is (17E)-2-oxooxacyclohexacos-17-ene which is substituted by hydroxy groups at positions 4, 10, and 20; an acetoxy group at position 8; methyl groups at positions 9, 9, 18, and 19; 2-methoxy-2-oxoethylidene groups at positions 14 and 24; an (E,E)-octa-2,4-dienoyloxy group at position 21; and with oxygen bridges linking positions 6 to 10, 12 to 16, and 20 to 24. It is one of the most abundant member of the class of bryostatins. It has the role of antineoplastic agent. It has the role of protein kinase C agonist. It has the role of anti-HIV-1 agent. It has the role of marine metabolite. It has the role of alpha-secretase activator. It is also related to or classified as methyl ester .  It is also related to or classified as secondary alcohol .  It is also related to or classified as acetate ester . It is also related to or classified as enoate ester . It is also related to or classified as bryostatins, organic heterotetracyclic compound, cyclic hemiketal.
The molecule <smiles>CCOC(=O)C(C)CC</smiles> is A fatty acid ethyl ester obtained by the formal condensation of  2-methylbutyric acid with ethanol. It is a constituent of the aroma of wines, strawberries, blueberries, and apples. It has the role of flavouring agent. It has the role of fragrance. It has the role of plant metabolite. It has the role of human metabolite. Its functional parent is ethanol. Its functional parent is 2-methylbutyric acid.  It is also related to or classified as fatty acid ethyl ester . It is also related to or classified as volatile organic compound.
The molecule <smiles>CCCCC(C)O</smiles> is A hexanol in which the hydroxy group is at position 2. It has the role of semiochemical. It has the role of plant metabolite. It has the role of human metabolite.  It is also related to or classified as secondary alcohol . It is also related to or classified as hexanol.
The molecule <smiles>C=C(C)C(C)=O</smiles> is 3-Methyl-3-buten-2-one. Its functional parent is acrylic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>C(CCC/C=C\C/C=C\C/C=C\CC(C(C/C=C\CC)O)O)(=O)O</smiles> is 14,15-DiHETE. It is also related to or classified as hydroxy fatty acid, polyunsaturated fatty acid.
The molecule <smiles>C=1C=CC(=C(C1)C(=O)OCCCC)C(=O)O</smiles> is Monobutylphthalate. Its functional parent is butan-1-ol. It is also related to or classified as phthalic acid monoester.
The molecule <smiles>CC/C=C\CC(C(C/C=C\CCCCCCCC(O)=O)O)O</smiles> is 12,13-DiHODE. It is also related to or classified as hydroxy fatty acid, polyunsaturated fatty acid, dihydroxy monocarboxylic acid, octadecanoid.
The molecule <smiles>C(CCC)CC([H])=O</smiles> is A saturated fatty aldehyde that is hexane in which one of the terminal methyl group has been mono-oxygenated to form the corresponding aldehyde. It has the role of human urinary metabolite. It is also related to or classified as n-alkanal . It is also related to or classified as saturated fatty aldehyde . It is also related to or classified as medium-chain fatty aldehyde .
The molecule <smiles>CCCCOC(=O)[H]</smiles> is A formate ester resulting from the formal condensation of formic acid with the hydroxy group of butan-1-ol. Found in apples, strawberries, sherry and Pamesan cheese, it has a fruity, plum-like odour and taste. It has the role of flavouring agent. It has the role of fragrance. It has the role of polar aprotic solvent. Its functional parent is butan-1-ol. It is also related to or classified as formate ester.
The molecule <smiles>CCC(CO)=O</smiles> is A primary alpha-hydroxy ketone that is butane-1,2-diol in which the hydroxy group at position 2 has been formally oxidised to give the corresponding ketone. Its functional parent is butan-2-one. Its functional parent is butane-1,2-diol. It is also related to or classified as primary alpha-hydroxy ketone .
The molecule <smiles>OC=1C=C2[C@@H](N(CCC2=CC1O)C)C</smiles> is (S)-N-Methylsalsolinol. Its functional parent is (S)-salsolinol. It is also related to or classified as isoquinolines.
The molecule <smiles>C=CC(C)(CCC=C(C)C)OC(C1=CC=CC=C1N)=O</smiles> is Linalyl anthranilate. It is also related to or classified as arene . It is also related to or classified as terpene .
The molecule <smiles>C1C=CC(=C(C1(C)C)CCC(C)=O)C</smiles> is A member of the class of cyclohexadienes that is cyclohexa-1,3-diene substituted by a 3-oxobutyl group at position 1 and by methyl groups at positions 2 and 6. It has the role of flavouring agent. It has the role of human urinary metabolite. It is also related to or classified as cyclohexadiene . It is also related to or classified as methyl ketone.
The molecule <smiles>COc1c2C[C@@H](Oc2[n+](C)c2ccc(O)cc12)C(C)(C)O</smiles> is Ribalinium. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound, oxacycle.
The molecule <smiles>CC1CCCC1</smiles> is A cycloalkane that is cyclopentane substituted by a single methyl group. It has the role of plant metabolite. It has the role of human metabolite.  It is also related to or classified as cycloalkane . It is also related to or classified as volatile organic compound.
The molecule <smiles>C(C(O)CC=1C=C(C(=CC1)O)OC)(=O)O</smiles> is Vanillactic acid. Its functional parent is pyruvic acid. It is also related to or classified as 2-oxo monocarboxylic acid .
The molecule <smiles>CC(=O)OC(C1=CC=CC=C1)C(Cl)(Cl)Cl</smiles> is alpha-Trichloromethylbenzyl acetate. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>CCCCCCCC\C=C\CC</smiles> is A 3-dodecene in which the double bond adopts a trans-configuration. It has the role of human metabolite. It has the role of human urinary metabolite. It is also related to or classified as 3-dodecene .
The molecule <smiles>CCCCC(CC)COC(C1=CC=CC=C1O)=O</smiles> is Ethylhexyl salicylate. Its functional parent is salicylic acid. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>CCCC(CC)O</smiles> is A hexanol in which the hydroxy group is at position 3. It has the role of pheromone. It has the role of flavouring agent. It has the role of plant metabolite.  It is also related to or classified as secondary alcohol . It is also related to or classified as hexanol.
The molecule <smiles>CCC1=CC=C(C)O1</smiles> is A member of the class of furans that is furan in which the hydrogens at positions 2 and 5 are replaced by ethyl and methyl groups, respectively. It has the role of flavouring agent. It has the role of mouse metabolite. It has the role of plant metabolite. It has the role of fungal metabolite. It has the role of human urinary metabolite. It is also related to or classified as furans.
The molecule <smiles>CC(C)CC1CCCC=C1</smiles> is A member of the class of cycloalkenes that is cyclohexene substituted by a 2-methylpropyl group at position 3. It has the role of human metabolite. It is also related to or classified as cycloalkene .
The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](O)COC(CCCCCCCCC/C=C\CCCCCCCC)=O</smiles> is A 1-icosenoyl-sn-glycero-3-phosphocholine in which the the double bond of the icosenoyl group is at the 11-12 position and has Z configuration. It is also related to or classified as 1-icosenoyl-sn-glycero-3-phosphocholine .
The molecule <smiles>C=1(C=C(C=C(C1)O)CC(CCC(O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O)=O)O)O</smiles> is 4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide. It is also related to or classified as O-acyl carbohydrate, fatty acid derivative.
The molecule <smiles>CCCCCCCC\C=C/CC</smiles> is A 3-dodecene in which the double bond adopts a cis-configuration. It has the role of volatile oil component. It has the role of flavouring agent. It has the role of mammalian metabolite. It has the role of plant metabolite. It has the role of human metabolite. It is also related to or classified as 3-dodecene .
The molecule <smiles>C(CCC(O)=O)[C@@H](/C=C/C=C\C/C=C\CCCCCCCC)O</smiles> is A 5-HETrE consisting of (6E,8Z,11Z)-icosatrienoic acid in which the 5-hydroxy group has S-configuration. It has the role of human xenobiotic metabolite. It is also related to or classified as 5-HETrE .
The molecule <smiles>C=1C=C(C=CC1)CC(CCC(OC2O[C@H]([C@@H]([C@H]([C@@H]2O)O)O)C(=O)O)=O)O</smiles> is 4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide. It is also related to or classified as O-acyl carbohydrate, fatty acid derivative.
The molecule <smiles>C=1C=C(C=CC1)CC(CCC(OS(=O)(=O)O)=O)O</smiles> is 4-Hydroxy-5-(phenyl)-valeric acid-O-sulphate. It is also related to or classified as alkyl sulfate, fatty acid derivative.
The molecule <smiles>O[C@@H](C[N+]=1C=C(C(C[C@H](N)C(O)=O)=C(O)C1)CC[C@H](N)C(O)=O)CC[C@H](N)C([O-])=O</smiles> is Pyridinoline. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>Cc1nc2CCCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12</smiles> is A member of the class of pyridopyrimidines that is 2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one carrying an additional 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl group at position 2. It has the role of psychotropic drug. It has the role of alpha-adrenergic antagonist. It has the role of H1-receptor antagonist. It has the role of serotonergic antagonist. It has the role of dopaminergic antagonist. It has the role of second generation antipsychotic. It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is also related to or classified as organofluorine compound . It is also related to or classified as pyridopyrimidine . It is also related to or classified as heteroarylpiperidine, 1,2-benzoxazoles.
The molecule <smiles>C=1(C=C(C=CC1)CC(CCC(O)=O)O)OS(=O)(=O)O</smiles> is 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate. It is also related to or classified as alkyl sulfate, fatty acid derivative.
The molecule <smiles>C=1C=C(C=CC1OS(=O)(=O)O)CC(CCC(O)=O)O</smiles> is 4-Hydroxy-5-(4'-hydroxyphenyl)-valeric acid-4'-O-sulphate. It is also related to or classified as alcohol . It is also related to or classified as phenols .
The molecule <smiles>OC(=O)C1=CC=C(O)C(O)=C1O</smiles> is A trihydroxybenzoic acid that is benzoic acid substituted by hydroxy groups at positions 2, 3, and 4. It has the role of radical scavenger. It has the role of plant metabolite. It is also related to or classified as monocarboxylic acid, trihydroxybenzoic acid.
The molecule <smiles>C(CC([O-])=O)(OC(CCCCCCCC=C)=O)C[N+](C)(C)C</smiles> is 9-Decenoylcarnitine. It is also related to or classified as O-decenoylcarnitine . It is also related to or classified as O-acylcarnitine.
The molecule <smiles>C=1(C=C(C=CC1)CC2CCC(O2)=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(O)=O)O)O)O</smiles> is A butan-4-olide that is 5-(3'-hydroxyphenyl)-gamma-valerolactone in which the phenolic hydrogen has been replaced by a beta-D-glucuronyl residue. It has the role of human urinary metabolite. It is also related to or classified as beta-D-glucosiduronic acid, butan-4-olide.
The molecule <smiles>C1(=CC(=CC(=C1)OC)OC)O</smiles> is 3,5-Dimethoxyphenol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>O([C@@H]1CC=2[C@@](C3C(C4[C@@](C(CC4)[C@@H](CCCC(C)C)C)(CC3)C)CC2)(CC1)C)C(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O</smiles> is CE(20:4(8Z,11Z,14Z,17Z)). It is also related to or classified as cholesteryl icosatetraenoate . It is also related to or classified as CE(20:4) .
The molecule <smiles>[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A steroid glucosiduronic acid that is 5alpha-androstane-3beta,17beta-diol having a single beta-D-glucuronic acid residue attached at position 3. It is a biochemical marker of peripheral tissue androgen metabolism. It has the role of human urinary metabolite. It has the role of human blood serum metabolite. Its functional parent is beta-D-glucuronic acid. Its functional parent is 5alpha-androstane-3alpha,17beta-diol.   It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as beta-D-glucosiduronic acid, steroid glucosiduronic acid.
The molecule <smiles>Oc1ccc2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O</smiles> is A pentahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 7, 3, 4' and 5'. It has the role of plant metabolite.  It is also related to or classified as 7-hydroxyflavonol . It is also related to or classified as pentahydroxyflavone.
The molecule <smiles>C=1(C=C(C=CC1O)CC(CCC(O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O)=O)O)O</smiles> is 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide. It is also related to or classified as O-acyl carbohydrate, fatty acid derivative.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCC\C=C/CCCCCC)[C@H](C)CCCC(C)C</smiles> is A cholesteryl octadecenoate in which the acy group is specified as (11Z)-octadec-11-enoyl. Its functional parent is cis-vaccenic acid. It is also related to or classified as cholesteryl octadecenoate .
The molecule <smiles>[H]C1(CCC2([H])C3([H])CC=C4CC(CCC4(C)C3([H])CCC12C)OC(=O)CCCCCCCCC\C=C/CCCCCCCC)C(C)CCCC(C)C</smiles> is A cholesteryl ester obtained by formal condensation of the carboxy group of (11Z)-icos-11-enoic acid with the 3-hydroxy group of cholesterol. Its functional parent is (11Z)-icos-11-enoic acid. It is also related to or classified as cholesteryl icosenoate .
The molecule <smiles>C([C@@H](COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCC)=O)O</smiles> is A 1,2-diacyl-sn-glycerol that has palmitoyl and tetradecanoyl as 1- and 2-acyl groups respectively. It is also related to or classified as 1,2-diacyl-sn-glycerol . It is also related to or classified as hexadecanoate ester . It is also related to or classified as diacylglycerol 30:0 . It is also related to or classified as tetradecanoate ester .
The molecule <smiles>C([C@@H](COC(CCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCC)=O)O</smiles> is A 1,2-diacyl-sn-glycerol that has pentadecanoyl as 1- and 2-acyl groups. Its functional parent is pentadecanoic acid. It is also related to or classified as 1,2-diacyl-sn-glycerol . It is also related to or classified as diacylglycerol 30:0 .
The molecule <smiles>OS(=O)(=O)CC(S)CS</smiles> is an alkanesulfonic acid that is propane-1-sulfonic acid substituted by sulfanyl groups at positions 2 and 3. It is also related to or classified as dithiol, alkanesulfonic acid.
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A  glycosyloxyflavone that is kaempherol substituted by a 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-galactopyranosyl residue at position 3 and a 6-deoxy-alpha-L-mannopyranosyl residue at position 7 via a glycosidic linkage. It has the role of plant metabolite. Its functional parent is kaempferol.  It is also related to or classified as glycosyloxyflavone . It is also related to or classified as dihydroxyflavone.
The molecule <smiles>CCCC(=O)OCC</smiles> is A butyrate ester resulting from the formal condensation of the hydroxy group of ethanol with the carboxy group of butyric acid. It has the role of plant metabolite. Its functional parent is ethanol. It is also related to or classified as butyrate ester .
The molecule <smiles>CCOC(=O)CCC(O)=O</smiles> is 4-Ethoxy-4-oxobutanoic acid.  It is also related to or classified as fatty acid ester . It is also related to or classified as hemisuccinate.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])C</smiles> is A cholesteryl octadecatrienoate obtained by formal condensation of the carboxy group of gamma-linolenic acid with the hydroxy group of cholesterol. It has the role of human blood serum metabolite. Its functional parent is gamma-linolenic acid. It is also related to or classified as cholesteryl octadecatrienoate .
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])C</smiles> is A cholesteryl octadecatrienoate obtained by formal condensation of the carboxy group of (5Z,8Z,11Z)-icosatrienoic acid with the hydroxy group of cholesterol. It has the role of human blood serum metabolite. Its functional parent is (5Z,8Z,11Z)-icosatrienoic acid. It is also related to or classified as cholesteryl icosatrienoate .
The molecule <smiles>CCCCC\C=C/C</smiles> is A 2-octene in which the double bond adopts a cis-configuration. It has the role of plant metabolite. It has the role of human metabolite. It is also related to or classified as 2-octene .
The molecule <smiles>CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1</smiles> is A  N-sulfonylurea that is N-carbamoyl-3-(ethylsulfonyl)pyridine-2-sulfonamide substituted by a 4,6-dimethoxypyrimidin-2-yl group at the amino nitrogen atom. It has the role of herbicide. It has the role of xenobiotic. It has the role of environmental contaminant.   It is also related to or classified as sulfone .  It is also related to or classified as N-sulfonylurea . It is also related to or classified as pyridines, aromatic ether, pyrimidines.
The molecule <smiles>CCC(C)CC(C)CCCC(C)C</smiles> is an alkane that is decane substituted by a methyl group at positions 2,6 and 8. It is a combustion product of natural gas. It has the role of volatile oil component. It has the role of mammalian metabolite. It has the role of plant metabolite. It has the role of fungal metabolite. It has the role of human metabolite.  It is also related to or classified as alkane . It is also related to or classified as volatile organic compound.
The molecule <smiles>CC1CCC(C=C1)=C(C)C</smiles> is A p-menthadiene with double bonds at positions 2 and 4(8). It has the role of plant metabolite. It has the role of human metabolite. It is also related to or classified as cycloalkene . It is also related to or classified as p-menthadiene.
The molecule <smiles>CC(C)C1=CCC(C)CC1</smiles> is xi-p-Menth-3-ene.  It is also related to or classified as monoterpene . It is also related to or classified as alicyclic compound.
The molecule <smiles>CCCC\C=C\CC</smiles> is A 3-octene in which the double bond adopts a trans-configuration. It has the role of human metabolite. It is also related to or classified as 3-octene .
The molecule <smiles>[H][C@@]12Cc3ccc(O)c(c3)-c3cc(C[C@]4([H])N(C)CCc5cc(OC)c(OC)c(Oc6cc1c(CCN2C)cc6OC)c45)ccc3OC</smiles> is rodiasine. It is also related to or classified as bisbenzylisoquinoline alkaloid, isoquinoline alkaloid fundamental parent.
The molecule <smiles>COc1c2ccoc2nc2c(O)cccc12</smiles> is A quinoline alkaloid that is furo[2,3-b]quinoline substituted by a methoxy and a hydroxy group at positions 4 and 8 respectively. It has the role of metabolite.   It is also related to or classified as phenols . It is also related to or classified as quinoline alkaloid, organic heterotricyclic compound, aromatic ether, cyclic ether.
The molecule <smiles>COC(=O)C1CCCCC1</smiles> is A methyl ester resulting from the formal condensation of the carboxy group of cyclohexanecarboxylic acid with methanol. It has the role of flavouring agent. It has the role of human metabolite. Its functional parent is cyclohexanecarboxylic acid.  It is also related to or classified as methyl ester . It is also related to or classified as volatile organic compound.
The molecule <smiles>CCCCC(=C)CC</smiles> is an alkene that is heptane which carries a methylidene group at position 3. It has the role of human metabolite.  It is also related to or classified as alkene . It is also related to or classified as volatile organic compound.
The molecule <smiles>CC1=CC=CO1</smiles> is A member of the class of furans that is furan in which the hydrogen at position 2 is replaced by a methyl group. It has the role of fuel. It has the role of flavouring agent. It has the role of hepatotoxic agent. It has the role of plant metabolite. It has the role of human urinary metabolite. It is also related to or classified as volatile organic compound, furans.
The molecule <smiles>COc1cc(O)c2cc(O)c([o+]c2c1)-c1ccc(O)c(OC)c1</smiles> is an anthocyanidin cation consisting of benzopyrylium with hydroxy substituents at positions 3 and 5, a methoxy group at position 7 and a 4-hydroxy-3-methoxyphenyl group at position 2. It has the role of plant metabolite. It is also related to or classified as 5-hydroxyanthocyanidin .
The molecule <smiles>O=C(N)C1=C(N=CC=C1)CC</smiles> is 6-Methylnicotinamide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>[Br-].[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@H](OC(C)=O)[C@H](C[C@@]34[H])[N+]3(CCCC3)CC=C)[C@@]1(C)C[C@@H]([C@@H](O)C2)N1CCOCC1</smiles> is the organic bromide salt of a 5alpha androstane compound having 3alpha-hydroxy-, 17beta-acetoxy-, 2beta-morpholino- and 16beta-N-allyllyrrolidinium substituents. It has the role of muscle relaxant. It has the role of neuromuscular agent. It is also related to or classified as quaternary ammonium salt, organic bromide salt.
The molecule <smiles>CCCCC\C=C\C</smiles> is A 2-octene in which the double bond adopts a trans-configuration. It has the role of plant metabolite. It has the role of human metabolite. It is also related to or classified as 2-octene .
The molecule <smiles>CCCCCCCCCCCC(=O)OC(C)C</smiles> is A fatty acid ester obtained by the formal condensation of carboxy group of dodecanoic acid with propan-2-ol. A metabolite found in human saliva. It has the role of human metabolite. Its functional parent is dodecanoic acid. It is also related to or classified as isopropyl ester . It is also related to or classified as fatty acid ester .
The molecule <smiles>CCCCCC(C=C)=O</smiles> is 1-Octen-3-one. Its functional parent is acrylic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>C=C1CC2CCC1C2(C)C</smiles> is (-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane. It is also related to or classified as monoterpene . It is also related to or classified as carbobicyclic compound.
The molecule <smiles>CC1=CC=C(C)O1</smiles> is A member of the class of furans that is furan in which the hydrogens at positions 2 and 5 are replaced by methyl groups. It has the role of fuel. It has the role of antifungal agent. It has the role of fumigant. It has the role of plant metabolite. It has the role of bacterial metabolite. It has the role of Maillard reaction product. It has the role of human urinary metabolite. It is also related to or classified as furans.