mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=C)C(CC1=CC(=CC2=C1OC(C=C2)(C)C)C3=CC(=O)C4=C(C=C(C=C4O3)O)O)O</smiles> is an extended flavonoid that is 2',2'-dimethyl-2'H,4H-2,6'-bichromen-4-one substituted by hydroxy groups at positions 5 and 7 and a 2-hydroxy-3-methylbut-3-en-1-yl group at position 8'. Isolated from Epimedium sagittatum, it exhibits inhibitory activity against platelet aggregation. It has a role as a metabolite and a platelet aggregation inhibitor. It is a dihydroxyflavone, an extended flavonoid and a secondary alcohol.
The molecule <smiles>CC1=CC2=C(C=C1)C(CCC2)(C)C</smiles> is a member of the class of tetralins that is tetralin substituted by methyl groups at positions 1, 1 and 6 respectively. It has a role as a metabolite. It is a member of tetralins and an ortho-fused bicyclic hydrocarbon. It derives from a hydride of a tetralin.
The molecule <smiles>CCCCCCCCNC(=O)Cc1ccc(O)c(OC)c1</smiles> is A monocarboxylic acid amide that is the N-octyl amide of homovanillic acid. It has the role of protective agent. Its functional parent is homovanillic acid. It is also related to or classified as guaiacols . It is also related to or classified as monocarboxylic acid amide .
The molecule <smiles>[Na+].[Na+].[Na+].[Na+].[O-]P([O-])(=O)OP([O-])([O-])=O</smiles> is an inorganic sodium salt comprised of a diphosphate(4-) anion and four sodium(1+) cations. More commonly known as tetrasodium pyrophosphate, it finds much use in the food industry as an emulsifier and in dental hygiene as a calcium-chelating salt. It has the role of chelator. It has the role of food emulsifier. It has the role of food thickening agent. It is also related to or classified as inorganic sodium salt.
The molecule <smiles>CO/C=C(\\C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)/C(=O)O</smiles> is an aryloxypyrimidine having a 4,6-diphenoxypyrimidine skeleton in which one of the phenyl rings is cyano-substituted at C-2 and the other carries a 1-carboxy-2-methoxyethenyl substituent, also at C-2. It is a metabolite of the fungicidal agrochemical azoxystrobin. It has a role as a marine xenobiotic metabolite. It is an aromatic ether, an aryloxypyrimidine, an enol ether and a nitrile.
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCC=2C=CC(=CC2)C=3C=CC=CC3)=O</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 11-([1,1'-biphenyl]-4-yl)undecanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose. It is also related to or classified as glycophytoceramide.
The molecule <smiles>[Br-].[Br-].C[N+](C)(C)CCCCC[N+](C)(C)C</smiles> is the bromide salt of pentamethonium. It is a ganglion blocker and exhibits antihypertensive activity. It has the role of vasodilator agent. It has the role of antihypertensive agent. It is also related to or classified as bromide salt, quaternary ammonium salt.
The molecule <smiles>C([C@H]([C@@H]([C@H](C=O)O)O)O)C(=O)O</smiles> is the 5-deoxygenated analogue of D-glucuronic acid. It derives from a D-glucuronic acid. It is a conjugate acid of a 5-deoxy-D-glucuronate.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is pristanoyl-CoA in which C-2 of the pristanoyl group has S-configuration. It is a conjugate acid of (2S)-pristanoyl-CoA(4-). It is also related to or classified as pristanoyl-CoA .
The molecule <smiles>O=C1N2[C@@]34N(C=5C=CC=CC5[C@@]3(O)C[C@H]2C(=O)N6C1=CC=7C8=C(C=CC=C8)NC7C(C=C6)(C)C)C(C4CO)(C)C</smiles> is okaramine E. Its functional parent is okaramine A. It is also related to or classified as pyrroloindole.
The molecule <smiles>Cl.[H][C@@]12CCC3=C(C=C(O)C=C3)[C@@]1([H])OCCN2CCC</smiles> is the hydrochloride salt of naxagolide. It has the role of anticonvulsant. It has the role of antiparkinson drug. It has the role of dopamine agonist. It is also related to or classified as hydrochloride.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C(\C)=C\[C@@H](C)C[C@@H](C)C[C@@H](C)CCCCCCCC</smiles> is A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitoic acid, and at the 3-position with (2E,4S,6S,8S)-2,4,6,8-tetramethylhexadec-2-enoic acid. It has the role of epitope. Its functional parent is alpha,alpha-trehalose. It is also related to or classified as hexadecanoate ester . It is also related to or classified as sulfoglycolipid, polyacyl alpha,alpha-trehalose derivative.
The molecule <smiles>[C@@]12(C([C@@]3(CC(CC[C@@]3([C@H](C1)O)C(O)=O)(C)C)[H])=CC[C@]4([C@]2(CC[C@@]5([C@@]4(CC[C@@H](C5(C)C)O)C)[H])C)[H])C</smiles> is A pentacyclic triterpenoid that is oleanane which has been substituted by hydroxy groups at the 3beta and 16beta positions, dehydrogenated to introduce a double bond at the 12-13 position, and in which the methyl substituent at position 17 has undergone oxidation to give the corresponding carboxylic acid. Found in the cactus Myrtillocactus cochal. It has the role of plant metabolite. It is a conjugate acid of cochalate.    It is also related to or classified as secondary alcohol . It is also related to or classified as hydroxy carboxylic acid, monocarboxylic acid, pentacyclic triterpenoid.
The molecule <smiles>OC(=O)\C=C/C(O)=O.OC(=O)\C=C/C(O)=O.CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CCOC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)CC1)NC(=O)c1ccccc1</smiles> is A maleate salt obtained by combining proglumetacin with two molar equivalents of maleic acid. Used to control pain and inflammation associated with musculoskeletal and joint disorders. Following oral adminitration, it is metabolied to indometacin and proglumide, a drug with antisecretory effects that helps prevent injury to the stomach lining. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. It has the role of antipyretic. It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It has the role of lipoxygenase inhibitor. It is also related to or classified as maleate salt.
The molecule <smiles>C(NCCCC(O)=O)(C(C)(C)C)=O</smiles> is pivagabine. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC/C=C\\C/C=C\\C=C\\C(C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)O</smiles> is a hydroxydocosahexaenoic acid that consists of (4Z,7Z,10Z,14E,16Z,19Z)-docosahexaenoic acid bearing an additional 13-hydroxy substituent. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a hydroxydocosahexaenoic acid and a secondary allylic alcohol. It is a conjugate acid of a (4Z,7Z,10Z,14E,16Z,19Z)-13-hydroxydocosahexaenoate.
The molecule <smiles>CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4[c-](C(=O)OC)c(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C</smiles> is dianion of pheophorbide a. It is also related to or classified as cyclic tetrapyrrole anion.
The molecule <smiles>O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+].[O-]P([O-])(=O)OP([O-])([O-])=O</smiles> is A hydrate that is the decahydrate form of sodium diphosphate. It has the role of chelator. It has the role of food emulsifier. It has the role of food thickening agent. It is also related to or classified as hydrate.
The molecule <smiles>C/C(=C/O)/C(=C/C(=O)C(=O)O)/O</smiles> is a dihydroxy monocarboxylic acid that is 2,4-dihydroxy-2,4-hexadienoic acid bearing additional methyl and oxo substituents at positions 5 and 6 respectively. It has a role as a bacterial xenobiotic metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a dihydroxy monocarboxylic acid and a muconic semialdehyde. It is a conjugate acid of a 2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoate.
The molecule <smiles>O=C1N2[C@H]3N(C=4C=CC=CC4[C@@]3(O)C[C@H]2C(=O)N5C1=CC=6C7=C(C=CC=C7)NC6C(C=C5)(C)C)C(C=C)(C)C</smiles> is okaramine A. Its functional parent is Okaramine N. It is also related to or classified as pyrroloindole.
The molecule <smiles>OC(=O)C\C=C/C(=O)C(O)=O</smiles> is 2-Oxohex-3-enedioic acid in which the C=C double bond has Z configuration. It is a conjugate acid of (3Z)-2-oxohex-3-enedioate. It is also related to or classified as 2-oxohex-3-enedioic acid .
The molecule <smiles>CO[C@H]1\C=C\C=C(C)\C[C@H](C)[C@H](O)[C@H](C)\C=C(C)\C=C(OC)\C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O)[C@H](C)[C@H](O1)C(C)C</smiles> is the most used of the bafilomycins, a family of toxic macrolide antibiotics derived from Streptomyces griseus. It has the role of ferroptosis inhibitor. It has the role of fungicide. It has the role of toxin. It has the role of EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor. It has the role of apoptosis inducer. It has the role of EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor. It has the role of bacterial metabolite. It has the role of potassium ionophore. It has the role of autophagy inhibitor. It is also related to or classified as macrolide antibiotic, oxanes, cyclic hemiketal.
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCC=2C=CC(=CC2)C(F)(F)F)=O</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 11-(4-trifluoromethyl)undecanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose. It is also related to or classified as glycophytoceramide.
The molecule <smiles>[H][C@@]12CC[C@H](C)[C@@]3(C[C@@]4(C)C(O3)=C(C)C(=O)C(C(=O)OC)=C4C)[C@@]1(C)CCC(=O)OC2(C)C</smiles> is A meroterpenoid with formula C26H36O6 isolated from the fungus Aspergillus novofumigatus. It is an intermediate produced in the biosynthetic pathway leading to the synthesis of novofumigatonin. It has the role of Aspergillus metabolite. It is also related to or classified as methyl ester . It is also related to or classified as organic heterotetracyclic compound, cyclic ketone, epsilon-lactone, meroterpenoid.
The molecule <smiles>OC[C@@H](O)[C@@H](O)C=O</smiles> is the D-enantiomer of erythrose. It has the role of plant metabolite. It is also related to or classified as erythrose.
The molecule <smiles>CCC(C(C(NC(=O)N)=O)CC)C</smiles> is an N-acylurea in which the acyl substituent is 2-ethyl-3-methylpentanoyl. A monoureide sedative, it has a duration of hypnotic effect similar to that of the short-acting barbiturates. It has the role of sedative. It is also related to or classified as N-acylurea.
The molecule <smiles>CCCC(CC(=O)OCC)O</smiles> is a fatty acid ester that is the ethyl ester of 3-hydroxyhexanoic acid. It derives from a 3-hydroxyhexanoic acid.
The molecule <smiles>OC(=O)\C=C/C=C(/O)C(O)=O</smiles> is A hexadienedioic acid compound having a 2-hydroxy substituent and with configuration (2E,4Z); 2-hydroxylated cis,cis-muconic acid. Its functional parent is muconic acid. It is a conjugate acid of (2E,4Z)-2-hydroxymuconate(2-). It is also related to or classified as hexadienedioic acid, 2-hydroxydicarboxylic acid, dicarboxylic fatty acid.
The molecule <smiles>CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@]4(C)OC[C@]13[C@@H]2[C@@H](O)[C@@H]4O</smiles> is A  quassinoid that is 13,20-epoxypicras-3-ene substituted by hydroxy groups at positions 1, 11, 12, 14 and 15 and oxo groups at positions 2 and 16. Isolated from the ethanol extract of the stem of Brucea mollis, it exhibits cytotoxic activity. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as delta-lactone . It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as pentol . It is also related to or classified as organic heteropentacyclic compound, quassinoid.
The molecule <smiles>O=C1N[C@@H](C[C@]23C=4C(N(C(C)(C)C=C)[C@H]2O3)=CC=CC4)C(=O)N[C@H]1CC5=C(NC=6C5=CC=CC6)C(C)(C)C=C</smiles> is cyclo(epoxy-N(8)-(alpha,alpha-dimethylallyl)-L-Trp-6a-(alpha,alpha-dimethylallyl)-L-Trp). It is also related to or classified as epoxide . It is also related to or classified as 2,5-diketopiperazines .  It is also related to or classified as dipeptide . It is also related to or classified as homodetic cyclic peptide.
The molecule <smiles>[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C(=O)C=C2C[C@@H](O)CC[C@]12C</smiles> is A 3beta-hydroxy-Delta(5)-steroid that is pregnenolone carrying an oxo group at position 7. It has the role of bacterial metabolite. Its functional parent is pregnenolone. It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid .  It is also related to or classified as 7-oxo steroid . It is also related to or classified as C21-steroid . It is also related to or classified as 20-oxo steroid.
The molecule <smiles>C[C@@H]1O[C@@H](OP(O)(=O)O[C@H]2[C@H](O)[C@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]4[C@@H](O)[C@H](C)O[C@@H](OP(O)(=O)OCCCCCN)[C@@H]4O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A  synthetic phosphate-linked oligosaccharide analogue that is a chimeric oligosaccharide antigen (ST19AF) comprised of one repeating unit each of the pneumococcal polysaccharides of Streptococcus pneumoniae serotypes 19A and 19F (ST19A and ST19F; CHEBI:62986 and CHEBI:62687). A terminal C5-amino linker enables site-specific conjugation to a carrier protein, to induce protective antibodies against both serotypes. It is also related to or classified as phosphate-linked oligosaccharide analogue.
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCC=2C=CC(=CC2)OC)=O</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 11-(4-methoxyphenyl)undecanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose. It is also related to or classified as glycophytoceramide.
The molecule <smiles>O[C@H]1[C@@H](C[C@@](O)(C[C@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O)OC(=O)\C=C\c1ccc(O)c(O)c1</smiles> is A carboxylic ester that is the diester obtained by the condensation of the hydroxy groups at positions 3 and 5 of (-)-quinic acid with the carboxy group of trans-caffeic acid. Isolated from Brazilian propolis and Suaeda glauca, it exhibits hepatoprotective and cytotoxic activities. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of hepatoprotective agent. Its functional parent is trans-caffeic acid. Its functional parent is (-)-quinic acid. It is a conjugate acid of 3,5-di-O-caffeoyl quinate. It is also related to or classified as carboxylic ester . It is also related to or classified as cyclitol carboxylic acid.
The molecule <smiles>C[C@H](N)C(=O)NCCCC[C@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C(O)=O</smiles> is UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N(6)-(L-alanyl)-L-lysyl-D-alanyl-D-alanine. It is a conjugate acid of UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-N(6)-(L-alanyl)-L-lysyl-D-alanyl-D-alaninate(3-). It is also related to or classified as UDP-glycopeptide.
The molecule <smiles>COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O</smiles> is a glycosyloxyflavone that is isorhamnetin substituted at position 3 by a beta-D-galactosyl residue. It has a role as a metabolite. It is a beta-D-galactoside, a monosaccharide derivative, a glycosyloxyflavone, a monomethoxyflavone and a trihydroxyflavone. It derives from an isorhamnetin and a beta-D-galactose.
The molecule <smiles>CN(C)C(=O)Nc1ccc(Cl)cc1</smiles> is A member of the class of 3-(3,4-substituted-phenyl)-1,1-dimethylureas that is urea in which one of the nitrogens is substituted by a p-chlorophenyl group while the other is substituted by two methyl groups. 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 3-(3,4-substituted-phenyl)-1,1-dimethylurea . It is also related to or classified as monochlorobenzenes.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=O)C=C(C4=C3)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O</smiles> is an oxonium betaine that is the conjugate base of cyanidin 3-O-rutinoside, arising from selective deprotonation of the 5-hydroxy group on the chromene ring; major species at pH 7.3. It is a conjugate base of a cyanidin 3-O-rutinoside.
The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)NCCO</smiles> is an N-acylethanolamine 18:2 that is the ethanolamide of linoleic acid. It has the role of EC 3.5.1.99 (fatty acid amide hydrolase) inhibitor. Its functional parent is linoleic acid. It is also related to or classified as N-acylethanolamine 18:2 .
The molecule <smiles>O1[C@H]([C@@H](O)C(O)C(O)[C@@H]1OC=2C(C=3OC4=C(C(=O)C3)C(O)=CC(OC)=C4OC)=C(OC)C=CC2)C(O)=O</smiles> is 5,2'-Dihydroxy-7,8,6'-trimethoxyflavone 2'-glucuronide. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is an organophosphate oxoanion that is the dianion of alpha-D-mannose 1-phosphate. It has the role of human metabolite. Its functional parent is alpha-D-mannose. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(C)(CCO)O)O</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of mevalonic acid. It has a role as a coenzyme and an Aspergillus metabolite. It derives from a mevalonic acid.
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCC2=CC=C(C=C2)C=3C=CC=CC3)=O</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 8-([1,1'-biphenyl]-4-yl)octanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose. It is also related to or classified as glycophytoceramide.
The molecule <smiles>ClC1=C2C(=C(C=C1)O)N=CC=C2</smiles> is cloxiquine.  It is also related to or classified as organochlorine compound . It is also related to or classified as quinolines.
The molecule <smiles>C1=CC(=C(C=C1N)Cl)N.OS(=O)(=O)O</smiles> is an arylammonium sulfate salt obtained by combining 2-chloro-1,4-phenylenediamine with one molar equivalent of sulfuric acid. It has a role as a dye. It contains a 2-chloro-1,4-phenylenediaminium.
The molecule <smiles>CC(CC1=CC=CC=C1OC)NC</smiles> is an amphetamine methylated on nitrogen and with the phenyl ring methoxylated at C-2. A beta-adrenergic receptor agonist, it is used as a bronchodilator. It has a role as a beta-adrenergic agonist and a bronchodilator agent.
The molecule <smiles>OC(=O)C\C=C\C(=O)C(O)=O</smiles> is 2-Oxohex-3-enedioic acid in which the C=C double bond has E configuration. It is a conjugate acid of (3E)-2-oxohex-3-enedioate. It is also related to or classified as 2-oxohex-3-enedioic acid .
The molecule <smiles>CC(C)CCCC(C)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine that is the 2,6-dimethylheptanoyl derivative of carnitine. It has a role as a human urinary metabolite and a human blood serum metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester.
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCC2=CC=C(C=C2)C(F)(F)F)=O</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 8-[(4-trifluoromethyl)phenyl]octanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose. It is also related to or classified as glycophytoceramide.
The molecule <smiles>N=N</smiles> is diazene. It is a conjugate acid of diazenide. It is also related to or classified as nitrogen hydride.
The molecule <smiles>C1=CC=C(C(=C1)CC(NC)C)OC</smiles> is an amphetamine methylated on nitrogen and with the phenyl ring methoxylated at C-2. A beta-adrenergic receptor agonist, it is used as a bronchodilator. It has the role of beta-adrenergic agonist. It has the role of bronchodilator agent. It is also related to or classified as amphetamines.
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])[NH3+]</smiles> is a peptide anion that is the conjugate base of L-alanyl-L-glutamic acid, arising from deprotonation of the the two carboxy groups and protonation of the amino group; major species at pH 7.3.
The molecule <smiles>[H][C@]1(CC(C)C)CN2CCc3cc(OC)c(OC)cc3[C@]2([H])CC1=O</smiles> is A 9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one in which both stereocentres have S configuration. It is also related to or classified as 9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one .
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO</smiles> is the cationic sphingoid resulting from the protonation of the amino group of sphingosine. It has the role of human metabolite. It is a conjugate acid of sphingosine. It is also related to or classified as sphingoid base(1+) .
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCC2=CC=C(C=C2)OC)=O</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 8-(4-methoxyphenyl)octanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose. It is also related to or classified as glycophytoceramide.
The molecule <smiles>[NH4+].[NH4+].[NH4+].N#C[Fe-3](C#N)(C#N)(C#N)(C#N)C#N</smiles> is ammonium hexacyanoferrate(3-). It is also related to or classified as hexacyanoferrate(3-) salt, ammonium salt.
The molecule <smiles>CCN(CC)C(=O)C1=CC=CN=C1</smiles> is nikethamide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)OCC</smiles> is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of palmitoleic acid with the hydroxy group of ethanol. It derives from a palmitoleic acid.
The molecule <smiles>C[C@@H]1COC(NC2=CC3=C(C=C2)N=CN=C3NC2=CC(Cl)=C(OCC3=NC=CS3)C=C2)=N1</smiles> is A member of the class of quinazolines that is quinazoline substituted by {3-chloro-4-[(1,3-thiazol-2-yl)methoxy]phenyl}amino and [(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]amino groups at positions 4 and 6, respectively. It is a tyrosine kinase inhibitor of both ErbB-2 (Her-2/neu) and EGFR and has shown significant anti-tumour activity in preclinical models of human breast, lung, and epidermal carcinoma tumours. It has the role of antineoplastic agent. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It has the role of apoptosis inducer. It has the role of epidermal growth factor receptor antagonist.  It is also related to or classified as quinazoline . It is also related to or classified as aromatic ether, oxazoline, 1,3-thiazoles, substituted aniline, secondary amino compound, monochlorobenzenes.
The molecule <smiles>OC[C@H]1OC(OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A mannose phosphate that is D-mannose carrying a phosphate group at position 1. It has the role of human metabolite. It has the role of fundamental metabolite. Its functional parent is D-mannopyranose. It is also related to or classified as mannose phosphate.
The molecule <smiles>[H][C@@]1(CC(C)C)CN2CCc3cc(OC)c(OC)cc3[C@@]2([H])CC1=O</smiles> is A 9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one in which both stereocentres have R configuration. It is also related to or classified as 9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one .