mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCC(=O)OCC(COP([O-])([O-])=O)OC(=O)CCCCCCCCC</smiles> is A phosphatidate(2-) obtained by deprotonation of both phosphate OH groups of didecanoylphosphatidic acid; major species at pH 7.3. It is also related to or classified as phosphatidate(2-) .
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\C([O-])=O</smiles> is A polyunsaturated fatty acid anion obtained by deprotonation of the carboxy group of (2E,6E)-farnesoic acid; major species at pH 7.3. It is also related to or classified as methyl-branched fatty acid anion, polyunsaturated fatty acid anion.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\C(O)=O</smiles> is A farnesoic acid in which the double bonds at positions 2 and 6 both have E-configuration. It has the role of animal metabolite. It is a conjugate acid of (2E,6E)-farnesoate. It is also related to or classified as farnesoic acid .
The molecule <smiles>CCCCC[C@@H](O)[C@@H]1[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@H](O)\C(C)=C\C=C\C=C\C=C\C=C\[C@H](O)[C@@H](C)OC1=O</smiles> is A macrolide that is the major component of a mixture of four isomeric polyene macrolides isolated from Streptomyces filipinensis. It has the role of fluorescent probe. It has the role of bacterial metabolite. It is also related to or classified as macrolide . It is also related to or classified as polyol, olefinic compound.
The molecule <smiles>C[C@@H]1CCCCN1CCCOC(=O)c1ccc(Cl)c(Cl)c1</smiles> is A 3-(2-methylpiperidin-1-yl)propyl 3,4-dichlorobenzoate that has R configuration. It is also related to or classified as 3-(2-methylpiperidin-1-yl)propyl 3,4-dichlorobenzoate .
The molecule <smiles>C[C@H]1CCCCN1CCCOC(=O)c1ccc(Cl)c(Cl)c1</smiles> is A 3-(2-methylpiperidin-1-yl)propyl 3,4-dichlorobenzoate that has S configuration. It is also related to or classified as 3-(2-methylpiperidin-1-yl)propyl 3,4-dichlorobenzoate .
The molecule <smiles>CCCCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCCCC</smiles> is A phosphatidic acid in which both of the phosphatidyl acyl groups are specified as decanoyl. It is a conjugate acid of didecanoylphosphatidate(2-). It is also related to or classified as phosphatidic acid . It is also related to or classified as decanoate ester .
The molecule <smiles>CCCCNC(=O)OCC#CI</smiles> is A carbamate ester that is carbamic acid in which the nitrogen has been substituted by a butyl group and in which the hydrogen of the carboxy group is replaced by a 1-iodoprop-2-yn-3-yl group. A fungicide, it is used as a preservative and sapstain control chemical in wood products and as a preservative in adhesives, paints, latex paper coating, plastic, water-based inks, metal working fluids, textiles, and numerous consumer products. It has the role of xenobiotic. It has the role of environmental contaminant. It has the role of antifungal agrochemical. It is also related to or classified as organoiodine compound . It is also related to or classified as acetylenic compound . It is also related to or classified as carbamate fungicide, carbamate ester.
The molecule <smiles>COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](O)[C@H](O)C(=O)\C=C/C[C@H](C)OC2=O</smiles> is A macrolide that is isolated from the cultured broth of Hypomyces subiculosus and shows antifungal activity and inhibits the growth of some human cancer cells. It has the role of antineoplastic agent. It has the role of antifungal agent. It has the role of fungal metabolite. It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is also related to or classified as diol . It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as macrolide . It is also related to or classified as epoxide . It is also related to or classified as phenols .  It is also related to or classified as enone . It is also related to or classified as polyketide . It is also related to or classified as aromatic ether.
The molecule <smiles>CC1CCCCN1CCCOC(=O)c1ccc(Cl)c(Cl)c1</smiles> is A member of the class of piperidines that is 2-methylpiperidine in which the hydrogen attached to the nitrogen is replaced by a 3-[(3,4-dichlorobenzoyl)oxy]propyl group. Its functional parent is 3,4-dichlorobenzoic acid. It is also related to or classified as dichlorobenzene . It is also related to or classified as piperidines, benzoate ester, tertiary amino compound.
The molecule <smiles>CCCCCCCCCCCCN1CC(C)OCC1C</smiles> is A member of the class of morpholines that is 2,5-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a dodecyl group. It is also related to or classified as morpholines, tertiary amino compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A phosphatidate(2-) obtained by deprotonation of both phosphate OH groups of 1-stearoyl-2-arachidonoylphosphatidic acid; major species at pH 7.3. It is also related to or classified as phosphatidate(2-) .
The molecule <smiles>CCCCCCCCCCCCN1CC(C)OC(C)C1</smiles> is A member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a dodecyl group. The configuration at positions 2 and 6 is unknown or unspecified. It has the role of antifungal agrochemical. It is also related to or classified as morpholines, tertiary amino compound.
The molecule <smiles>CC[C@@H](C)\C=C(/C)\C=C/[C@@H](O)[C@](C)(O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@H](C)N)C(=O)N[C@@H]([C@@H](C)[C@@H](C)C(N)=O)C(=O)N[C@@H]1[C@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](COC)NC1=O)[C@@H](C)O)[C@H](OC)c1ccc(O)cc1)C(C)C</smiles> is A cyclodepsipeptide that is isolated from Papua New Guinea collections of the marine sponges Theonella mirabilis and Theonella swinhoei. It exhbits anti-HIV-1 activity and cytotoxicity against some human cancer cell lines. It has the role of antineoplastic agent. It has the role of anti-HIV-1 agent. It has the role of marine metabolite. It is also related to or classified as tertiary alcohol . It is also related to or classified as cyclodepsipeptide . It is also related to or classified as secondary alcohol . It is also related to or classified as olefinic compound.
The molecule <smiles>CCCCCCCCCCCCN1C[C@@H](C)O[C@H](C)C1</smiles> is A 4-dodecyl-2,6-dimethylmorpholine in which both stereocentres have R configuration. It is also related to or classified as 4-dodecyl-2,6-dimethylmorpholine .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1,2-diglyceride in which the acyl groups at positions 1 and 2 are specifed as stearoyl and arachidonoyl respectively. Its functional parent is arachidonic acid. Its functional parent is octadecanoic acid. It is also related to or classified as 1,2-diglyceride .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A phosphatidic acid in which the acyl groups at positions 1 and 2 are specifed as stearoyl and arachidonoyl respectively. Its functional parent is arachidonic acid. Its functional parent is octadecanoic acid. It is a conjugate acid of 1-stearoyl-2-arachidonoylphosphatidate(2-). It is also related to or classified as phosphatidic acid .
The molecule <smiles>CCCCCCCCCCCCN1C[C@H](C)O[C@H](C)C1</smiles> is A 4-dodecyl-2,6-dimethylmorpholine in which the methyl substituents are in a cis relationship to each other. It is also related to or classified as 4-dodecyl-2,6-dimethylmorpholine .
The molecule <smiles>CC(C)[C@H]1OC(=O)C=C2C1=C[C@H]1OC(=O)[C@]3(C)[C@H]1[C@]2(C)[C@H]1O[C@H]1[C@@H]3O</smiles> is Ponalactone A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCN1CC(C)OC(C)C1</smiles> is A 4-dodecyl-2,6-dimethylmorpholine in which both stereocentres have S configuration. It is also related to or classified as 4-dodecyl-2,6-dimethylmorpholine .
The molecule <smiles>CCCCCCCCCCCCN1C[C@@H](C)OC[C@@H]1C</smiles> is A 4-dodecyl-2,5-dimethylmorpholine in which the stereocentre adjacent to the oxygen has R configuration, whilst that adjacent to the nitrogen has S configuration. It is also related to or classified as 4-dodecyl-2,5-dimethylmorpholine .
The molecule <smiles>CCCCCCCCCCCCN1C[C@@H](C)OC[C@H]1C</smiles> is A 4-dodecyl-2,5-dimethylmorpholine in which both of the stereocentres have R configuration. It is also related to or classified as 4-dodecyl-2,5-dimethylmorpholine .
The molecule <smiles>CC(CN1CCCCC1)Cc1ccc(cc1)C(C)(C)C</smiles> is A member of the class of piperidines that is N-isobutylpiperidine in which a hydrogen of one of the methyl groups is replaced by a p-tert-butylphenyl group.  It is also related to or classified as tertiary amine . It is also related to or classified as piperidines.
The molecule <smiles>CCCCCCCCCCCCN1C[C@H](C)OC[C@H]1C</smiles> is A 4-dodecyl-2,5-dimethylmorpholine in which the stereocentre adjacent to the oxygen has S configuration, whilst that adjacent to the nitrogen has R configuration. It is also related to or classified as 4-dodecyl-2,5-dimethylmorpholine .
The molecule <smiles>Cl.COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3NC(=O)COc23)cc1</smiles> is A hydrochloride obtained by combining olodaterol with one equivalent of hydrochloric acid. Used for long-term treatment of airflow obstruction in patients with chronic obstructive pulmonary disease including chronic bronchitis and/or emphysema. It has the role of beta-adrenergic agonist. It has the role of bronchodilator agent. It is also related to or classified as hydrochloride.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCC</smiles> is A 1,2-diglyceride  in which the acyl groups at positions 1 and 2 are specifed as tetradecanoyl. It is also related to or classified as 1,2-diglyceride . It is also related to or classified as tetradecanoate ester .
The molecule <smiles>OS(O)(=O)=O.CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2\C=C\c2ccc(cn2)-c2cccc(F)c2)C1</smiles> is an organic sulfate salt obtained by combining vorapaxar with one molar equivalent of sulfuric acid. A protease-activated receptor-1 antagonist used for the reduction of thrombotic cardiovascular events in patients with a history of myocardial infarction (MI) or with peripheral arterial disease. It has been shown to reduce the rate of a combined endpoint of cardiovascular death, MI, stroke and urgent coronary revascularisation. It has the role of cardiovascular drug. It has the role of platelet aggregation inhibitor. It has the role of protease-activated receptor-1 antagonist. It is also related to or classified as organic sulfate salt.
The molecule <smiles>CC(C)NCC(O)c1cc(O)cc(O)c1</smiles> is A member of the class of resorcinols bearing an additional 1-hydroxy-2-(isopropanylamino)ethyl substituent at position 5 of resorcinol itself.  It is also related to or classified as secondary alcohol . It is also related to or classified as resorcinols, secondary amino compound, aralkylamino compound.
The molecule <smiles>OS(O)(=O)=O.CC(C)NC[C@@H](O)c1cc(O)cc(O)c1.CC(C)NC[C@@H](O)c1cc(O)cc(O)c1</smiles> is an alkylammonium sulfate obtained by combining (S)-orciprenaline and sulfuric acid in a 2:1 ratio. It is also related to or classified as alkylammonium sulfate.
The molecule <smiles>CC(C)[NH2+]C[C@H](O)c1cc(O)cc(O)c1</smiles> is an organic cation obtained by protonation of the secondary amino function of (R)-orciprenaline. It is a conjugate acid of (R)-orciprenaline. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CC(C)[NH2+]C[C@@H](O)c1cc(O)cc(O)c1</smiles> is an organic cation obtained by protonation of the secondary amino function of (S)-orciprenaline. It is a conjugate acid of (S)-orciprenaline. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>OS(O)(=O)=O.CC(C)NC[C@H](O)c1cc(O)cc(O)c1.CC(C)NC[C@H](O)c1cc(O)cc(O)c1</smiles> is an alkylammonium sulfate obtained by combining (R)-orciprenaline and sulfuric acid in a 2:1 ratio. It is also related to or classified as alkylammonium sulfate.
The molecule <smiles>COc1cc(C)c(C(=O)c2c(C)c(Cl)cnc2OC)c(OC)c1OC</smiles> is an aromatic ketone that is metrafenone in which the 3-bromo-6-methoxy-2-methylphenyl group is replaced by a 5-chloro-2-methoxy-4-methylpyridin-3-yl group. It is a fungicide developed for the control of powdery mildew in cereals and grape vines. It has the role of antifungal agrochemical. It is also related to or classified as aromatic ether, chloropyridine, aryl phenyl ketone fungicide, aromatic ketone.
The molecule <smiles>C1=C(C=CC(=C1F)C2=CN=C(C=C2)C=3N=NN(N3)C)N4C(O[C@H](C4)COP(O)(=O)O)=O</smiles> is A  phosphate monoester resulting from the formal condensation of equimolar amounts of phosphoric acid with the hydroxy group of tedizolid. It is a prodrug of tedizolid, used for the treatment of acute bacterial skin infections caused by certain susceptible bacteria, including Staphylococcus aureus (including methicillin-resistant strains (MRSA) and methicillin-susceptible strains), various Streptococcus species, and Enterococcus faecalis. It has the role of antimicrobial agent. It has the role of protein synthesis inhibitor. It has the role of prodrug.    It is also related to or classified as organofluorine compound .  It is also related to or classified as phosphate monoester . It is also related to or classified as carbamate ester, pyridines, tetrazoles, oxazolidinone.
The molecule <smiles>OP(O)(O)=O.OP(O)(O)=O.CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)(N)[C@@H](O)[C@H](C)O5)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(NCc3ccc(cc3)-c3ccc(Cl)cc3)[C@@H](O)[C@H](C)O1)c(Cl)c2</smiles> is A phosphate salt obtained by combining oritavancin with two molar equivalents of phosphoric acid. Used for the treatment of acute bacterial skin and skin structure infections caused or suspected to be caused by susceptible isolates of designated Gram-positive microorganisms. It has the role of antibacterial drug. It is also related to or classified as phosphate salt.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A sphingomyelin d18:1 in which the ceramide N-acyl group is specified as stearoyl (octadecanoyl). It has the role of mouse metabolite. Its functional parent is octadecanoic acid. It is also related to or classified as sphingomyelin d18:1 . It is also related to or classified as sphingomyelin 36:1 .
The molecule <smiles>COc1ccc(Br)c(C)c1C(=O)c1c(C)cc(OC)c(OC)c1OC</smiles> is A member of the class of benzophenones that is benzophenone in which one of the phenyl groups is substituted by methoxy groups at positions 2, 3, and 4 and by a methyl group at position 6, while the other is substituted at positions 2, 3, and 6 by methyl, bromine, and methoxy groups, respectively. A fungicide with protectant and curative properties, it is used for the control of powdery mildew in cereals and grape vines. It has the role of antifungal agrochemical.   It is also related to or classified as organobromine compound . It is also related to or classified as benzophenones, aromatic ether, aryl phenyl ketone fungicide.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A sphingomyelin d18:1 in which the ceramide N-acyl group is specified as lignoceroyl (tetracosanoyl). It has the role of mouse metabolite. Its functional parent is tetracosanoic acid. It is also related to or classified as sphingomyelin d18:1 . It is also related to or classified as sphingomyelin 42:1 .
The molecule <smiles>OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1cccc(Cl)c1Cl</smiles> is A dicarboxylic acid monoamide that is the mono-(2,3-dichloroanilide) of tetrachlorophthalic acid. It is used for the treatment of bacterial leaf blight in paddy rice. It has the role of antibacterial agent. It has the role of agrochemical. It is also related to or classified as dichlorobenzene . It is also related to or classified as tetrachlorobenzene . It is also related to or classified as dicarboxylic acid monoamide, benzanilide fungicide.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A sphingomyelin d18:1 in which the ceramide N-acyl group is specified as hexacosanoyl. It has the role of mouse metabolite. Its functional parent is hexacosanoic acid. It is also related to or classified as sphingomyelin d18:1 . It is also related to or classified as sphingomyelin 44:1 .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A sphingomyelin d18:1 in which the ceramide N-acyl group is specified as icosanoyl. It has the role of animal metabolite. Its functional parent is icosanoic acid. It is also related to or classified as sphingomyelin d18:1 . It is also related to or classified as sphingomyelin 38:1 .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is an N-acylsphingosine in which the ceramide N-acyl group is specified as octacosanoyl. Its functional parent is octacosanoic acid. It is also related to or classified as N-(ultra-long-chain-acyl)-sphingoid base . It is also related to or classified as N-acylsphingosine .
The molecule <smiles>CCCCCCCCCCCCCN1CC(C)OC(C)C1</smiles> is A member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a tridecyl group. The configuration at positions 2 and 6 is unknown or unspecified. It has the role of antifungal agrochemical. It is also related to or classified as morpholines, tertiary amino compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A 2-(2-hydroxyacyl)sphingosine in which the ceramide N-acyl group is specified as 2-hydroxyhexacosanoyl. Its functional parent is 2-hydroxyhexacosanoic acid. It is also related to or classified as 2-(2-hydroxyacyl)sphingosine .
The molecule <smiles>O[C@H]([C@@H](O)C(O)=O)C(O)=O.CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2OCCOc2c1.CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2OCCOc2c1</smiles> is A tartrate that is the hemitartrate salt of eliglustat. A ceramide glucosyltransferase inhibitor used (as its tartrate salt) for treatment of Gaucher's disease. It has the role of EC 2.4.1.80 (ceramide glucosyltransferase) inhibitor. It is also related to or classified as tartrate salt.
The molecule <smiles>[O-][n+]1nc(nc2ccc(Cl)cc12)-n1ccnc1</smiles> is A member of the class of benzotriazines that is 1,2,4-benzotriazine 1-oxide which is substituted by chlorine at position 7 and by a 1H-imidazol-1-yl group at position 3. A fungicide, it is used as a seed treatment for control of seed-borne Pyrenophora graminea and Pyrenophora teres in barley. It has the role of antifungal agrochemical. It is also related to or classified as N-oxide . It is also related to or classified as organochlorine compound . It is also related to or classified as benzotriazines, imidazole fungicide, imidazoles.
The molecule <smiles>NC(=NO)c1ccccc1</smiles> is A member of the class of amidoximes obtained by formal condensation of the carbonyl group of benzamide with hydroxylamine. It has the role of genotoxin. It has the role of mammalian metabolite. It has the role of bacterial metabolite. Its functional parent is benzamide. It is also related to or classified as amidoxime.
The molecule <smiles>CCCCCC[C@@H](C)c1cc(cc(c1OC(=O)\C=C\C)[N+]([O-])=O)[N+]([O-])=O</smiles> is A 2,4-dinitro-6-(octan-2-yl)phenyl (E)-but-2-enoate that is the (R)-enantiomer of meptyldinocap. It is also related to or classified as 2,4-dinitro-6-(octan-2-yl)phenyl (E)-but-2-enoate .
The molecule <smiles>CCCCCCC(C)c1cc(cc(c1OC(=O)\C=C\C)[N+]([O-])=O)[N+]([O-])=O</smiles> is an enoate ester obtained by formal condensation of the carboxy group of 3-methylacrylic acid with the phenolic hydroxy group of 2,4-dinitro-6-(octan-2-yl)phenol.  It is also related to or classified as enoate ester . It is also related to or classified as C-nitro compound.
The molecule <smiles>CCCCCCCCCCCCCCN1CC(C)OC(C)C1</smiles> is A member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a tetradecyl group. The configuration at positions 2 and 6 is unknown or unspecified. It has the role of antifungal agrochemical. It is also related to or classified as morpholines, tertiary amino compound.
The molecule <smiles>CCC(C)c1cc(cc(c1OC(=O)C=C(C)C)[N+]([O-])=O)[N+]([O-])=O</smiles> is an enoate ester obtained by formal condensation of the carboxy group of 3,3-dimethylacrylic acid with the phenolic hydroxy group of dinoseb. Its functional parent is dinoseb.  It is also related to or classified as enoate ester . It is also related to or classified as C-nitro compound.
The molecule <smiles>O[C@H]1[C@@H](O)[C@H](OC(=O)[C@@H]1O)C([O-])=O</smiles> is A carbohydrate acid anion that is the conjugate base of D-galactaro-1,5-lactone, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as carbohydrate acid anion.
The molecule <smiles>O[C@H]1[C@@H](O)[C@H](OC(=O)[C@@H]1O)C(O)=O</smiles> is an aldarolactone formed via intramolecular cyclocondensation of galactaric acid. It has the role of bacterial xenobiotic metabolite. Its functional parent is galactaric acid. It is a conjugate acid of D-galactaro-1,5-lactone(1-). It is also related to or classified as aldarolactone, carbohydrate acid.
The molecule <smiles>CCCCCCCCCCCN1CC(C)OC(C)C1</smiles> is A member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by an undecyl group. The configuration at positions 2 and 6 is unknown or unspecified. It has the role of antifungal agrochemical. It is also related to or classified as morpholines, tertiary amino compound.
The molecule <smiles>OC(O)c1ccc(C=O)o1</smiles> is A member of the class of furans carrying dihydroxymethyl and formyl substituents at positions 2 and 5 respectively.  It is also related to or classified as arenecarbaldehyde . It is also related to or classified as aldehyde hydrate . It is also related to or classified as furans.
The molecule <smiles>OC(=O)c1ccc(C=O)o1</smiles> is A member of the class of furoic acids that is 2-furoic acid substituted at position 5 by a formyl group. It is a conjugate acid of 5-formyl-2-furoate.  It is also related to or classified as arenecarbaldehyde . It is also related to or classified as aldehydic acid, furoic acid.
The molecule <smiles>CC(C)n1n(C(=O)SCC=C)c(N)c(-c2ccccc2C)c1=O</smiles> is A pyrazolone that is pyazol-3-one  which is substituted at positions 2, 4, and 5 by isopropyl, o-methylphenyl, and amino groups, respectively, and in which the hydrogen attached to the nitrogen at position 1 is replaced by an S-allyl carbothioate moiety. A fungicide, it is used for the control of Botrytis in the greenhouse cultivation of tomatoes, peppers, and cucumbers. It has the role of sterol biosynthesis inhibitor. It has the role of antifungal agrochemical.  It is also related to or classified as thioester . It is also related to or classified as primary amino compound, pyrazolone.
The molecule <smiles>O=Cc1ccc(C=O)o1</smiles> is A member of the class of furans carrying two formyl substituents at positions 2 and 5.  It is also related to or classified as arenecarbaldehyde . It is also related to or classified as furans, dialdehyde.
The molecule <smiles>OC(O)c1ccc(o1)C(O)=O</smiles> is A member of the class of furoic acids that is 2-furoic acid substituted at position 5 by a dihydroxymethyl group. It is a conjugate acid of 5-(dihydroxymethyl)-2-furoate.  It is also related to or classified as aldehyde hydrate . It is also related to or classified as furoic acid.
The molecule <smiles>CCCCCC[C@H](C)c1cc(cc(c1OC(=O)\C=C\C)[N+]([O-])=O)[N+]([O-])=O</smiles> is A 2,4-dinitro-6-(octan-2-yl)phenyl (E)-but-2-enoate that is the (S)-enantiomer of meptyldinocap. It is also related to or classified as 2,4-dinitro-6-(octan-2-yl)phenyl (E)-but-2-enoate .