mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(C(=O)Cl)(Cl)Cl</smiles> is the acyl chloride obtained by displacement of the hydroxy group of dichloroacetic acid by chloride. It has a role as a hapten. It derives from a dichloroacetic acid.
The molecule <smiles>CCOC(=O)C1=C(SC(=C1C)C)NC(=O)C2=CC=CS2</smiles> is 4,5-dimethyl-2-[[oxo(thiophen-2-yl)methyl]amino]-3-thiophenecarboxylic acid ethyl ester. It is also related to or classified as thiophenes, aromatic amide.
The molecule <smiles>O1C([C@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)CO</smiles> is Kaempferol 3-alpha-D-galactoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>OC=1C(=C(CCCCCCC/C=C/C/C=C/CC=C)C=CC1)C(O)=O</smiles> is 2-Hydroxy-6-(8,11,14-pentadecatrienyl)benzoic acid. Its functional parent is salicylic acid. It is also related to or classified as hydroxybenzoic acid.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3</smiles> is N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H]C(=O)\C=C/C=C(/N)C([O-])=O</smiles> is conjugate base of 2-aminomuconic 6-semialdehyde arsing from deprotonation of the carboxylic acid function. It has the role of human metabolite. It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>CC(C)CCC[C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O</smiles> is an oxysterol that is cholesterol substituted by a hydroxy group at position 20. It has a role as a human metabolite and a mouse metabolite. It is a 20-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid.
The molecule <smiles>OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A glycosylglucose consisting of two D-glucopyranose units connected by a beta-(1->6)-linkage. It has the role of plant metabolite. It is also related to or classified as glycosylglucose.
The molecule <smiles>COP([O-])(=O)OCCNC(=[NH2+])NP([O-])([O-])=O</smiles> is dianion of N'-phosphoguanidinoethyl methyl phosphate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>Cc1nc(NS(=O)(=O)c2ccc(N)cc2)oc1C</smiles> is A sulfonamide antibiotic in which 4-aminobenzenesulfonic acid and 4,5-dimethyl-1,3-oxazol-2-amine have combined to form the sulfonamide bond. It has the role of antimicrobial agent. It has the role of drug allergen. It is also related to or classified as oxazole .  It is also related to or classified as sulfonamide . It is also related to or classified as sulfonamide antibiotic.
The molecule <smiles>C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an L-fucopyranose having alpha-configuration at the anomeric centre. It has the role of epitope. It is also related to or classified as L-fucopyranose .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)[O-])O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is an anionic ganglioside obtained by deprotonation of the neuraminosyl carboxy group of ganglioside GM2 (18:0); major species at pH 7.3. It is an anionic ganglioside and a beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(1-). It is a conjugate base of a ganglioside GM2 (18:0).
The molecule <smiles>CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCCCCN</smiles> is A hydroxamic acid anion resulting from the removal of a proton from each of the hydroxamic acid groups of desferrioxamine B. It has the role of siderophore. It is also related to or classified as hydroxamic acid anion.
The molecule <smiles>CC(=CCC1=CC(=C(C(=C1O)O)CC=C(C)C)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)C</smiles> is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 3' and 4' and prenyl groups at positions 2' and 5'. Isolated from Erythrina sigmoidea, it exhibits anti-inflammatory and antioxidant activities. It has a role as a metabolite, an anti-inflammatory agent, a radical scavenger, an anti-obesity agent and an antibacterial agent. It is a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.
The molecule <smiles>O(C[C@H]1O[C@@H]([C@H]([C@H]([C@@H]1O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC[C@H]3O[C@@H]([C@H]([C@H]([C@@H]3O)O)O)OC[C@H]4O[C@@H]([C@H]([C@H]([C@@H]4O)O)O)OCCCCCCN=[N+]=[N-])[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@H]7O[C@@H]([C@H]([C@@H]7O)O)CO[C@H]8O[C@@H]([C@H]([C@@H]8O)O)CO[C@H]9O[C@@H]([C@H]([C@@H]9O)O[C@H]%10O[C@@H]([C@H]([C@@H]%10O)O)CO[C@H]%11O[C@@H]([C@H]([C@@H]%11O)O)CO)CO[C@H]%12O[C@@H]([C@H]([C@@H]%12O)O)CO</smiles> is an oligosaccharide derivative that consists of the dodecasaccharide alpha-D-Ara-(1->5)-[alpha-D-Ara-(1->5)-alpha-D-Ara-(1->3)]-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->2)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)-[alpha-D-Man-(1->2)]-alpha-D-Man-(1->6)-alpha-D-Man-(1->6)-alpha-D-Man linked at the reducing end glycosidically to a 6-azidohexyl group. It is also related to or classified as azide . It is also related to or classified as glycoside . It is also related to or classified as oligosaccharide derivative.
The molecule <smiles>OC[C@H](O)[C@@H](O)C(O)=O</smiles> is the L-enantiomer of threonic acid. It has the role of plant metabolite. It has the role of Daphnia magna metabolite. It has the role of algal metabolite. It is a conjugate acid of L-threonate. It is also related to or classified as threonic acid.
The molecule <smiles>CP(O)(=O)CCC(=O)C([O-])=O</smiles> is the carboxylate anion of 4-(hydroxymethylphosphinyl)-2-oxobutyric acid. Its functional parent is butyrate. It is also related to or classified as 2-oxo monocarboxylic acid anion .
The molecule <smiles>FC1=C(C23C=4C(N(C(CN2CCO3)=O)CCO)=CC=C(C4)Cl)C=CC=C1</smiles> is Flutazolam. It is also related to or classified as hemiaminal ether . It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC=C2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C</smiles> is a 3beta-sterol and a Delta(14) steroid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a hydride of a 5alpha-cholestane.
The molecule <smiles>CN(C)P(=O)(OC1=CC=C(C[C@H](N)C(O)=O)C=C1)N(C)C</smiles> is an L-tyrosine derivative that is L-tyrosine in which the phenolic hydroxy group is substituted by a [bis(dimethylamino)phosphoryl]oxy group. It is also related to or classified as phosphoramide, L-tyrosine derivative, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 25 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>OC1CCc2ccccc12</smiles> is indan-1-ol. It has the role of xenobiotic. It is also related to or classified as aromatic alcohol . It is also related to or classified as secondary alcohol . It is also related to or classified as indanes.
The molecule <smiles>CC(C)CCNC(=O)C(C1=CC=CO1)N(CC2=CC=CS2)C(=O)CN3C4=CC=CC=C4N=N3</smiles> is 2-[[2-(1-benzotriazolyl)-1-oxoethyl]-(thiophen-2-ylmethyl)amino]-2-(2-furanyl)-N-(3-methylbutyl)acetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCCC[C@@H](O)[C@@H](O)CCCCCCCC(O)=O</smiles> is A hydroxy fatty acid  that is octadecanoic acid carrying two hydroxy substituents at positions 9 and 10. Its functional parent is octadecanoic acid. It is a conjugate acid of (9S,10R)-dihydroxyoctadecanoate. It is also related to or classified as hydroxyoctadecanoic acid, dihydroxy monocarboxylic acid.
The molecule <smiles>C=1(C(=CC=C(C1)C(C(N[C@]2([C@@]3(N(C2=O)[C@](C(S3)(C)C)(C(O)=O)[H])[H])[H])=O)OC)Cl)Cl</smiles> is A penicillin that is benzylpenicillin in which the phenylacetyl group has been replaced by a (3,4-dichlorophenyl)(methoxy)acetyl group. It is a mixture of epimers at the methoxy-bearing carbon. It has the role of antibacterial drug. It is also related to or classified as penicillin . It is also related to or classified as dichlorobenzene . It is also related to or classified as semisynthetic derivative.
The molecule <smiles>CC1=CN2C=CC=C2C=N1</smiles> is A pyrrolopyrazine that is pyrrolo[1,2-a]pyrazine in which the hydrogen at position 3 is replaced by a methyl group. It has the role of plant metabolite. It has the role of human metabolite. It is also related to or classified as pyrrolopyrazine.
The molecule <smiles>C1Cc2ccccc2C(Cc2ccccc2)[NH2+]1</smiles> is the conjugate acid of 1-benzyl-1,2,3,4-tetrahydroisoquinoline arising from protonation of the amino group; major species at pH 7.3. It is a conjugate acid of (RS)-1-benzyl-1,2,3,4-tetrahydroisoquinoline. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CC(=O)CC(N)C(O)=O</smiles> is A derivative of valeric acid having amino and oxo substituents at the 2- and 4-positions respectively. Its functional parent is valeric acid. It is also related to or classified as 4-oxo monocarboxylic acid, non-proteinogenic alpha-amino acid.
The molecule <smiles>COc1cc2OCOc2cc1-c1coc2cc([O-])c(OC)cc2c1=O</smiles> is A flavonoid oxoanion that is the conjugate base of dalpatein, obtained by deprotonation of the 7-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>[O-]C1=C(C2=CC=CC=C2)C2=CC=CC=C2NC1=O</smiles> is an organic anion that is the conjugate base of viridicatin resulting from the deprotonation of the 3-hydroxy group. Major microspecies at pH 7.3. It is also related to or classified as organic anion.
The molecule <smiles>C1=CC(=C(C=C1Br)Br)OC2=C(C=C(C=C2Br)Br)Br</smiles> is a polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 4, 6, 2', and 4' positions have been replaced by bromines.
The molecule <smiles>CC(=CC[C@H](C(O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/[C@@H](C(O)(C)C)CC=C(C)C)\\C)\\C)\\C)/C)/C)/C)C</smiles> is a C50 carotenoid that is an intermediate in the biosynthesis of bacterioruberin, a red-coloured pigment found in several Halobacterium and Haloarcula species. It has a role as a bacterial metabolite. It is a C50 carotenoid, a tertiary alcohol and a diol.
The molecule <smiles>C(=S)([S-])N(CCCC)CCCC.C(=S)([S-])N(CCCC)CCCC.[Zn+2].C(=S)([S-])N(CC)CC.C(=S)([S-])N(CC)CC.[Zn+2].C(=N)(NC=1C=CC=CC1)NC2=CC=CC=C2</smiles> is A mixture of three allergens: diphenylguanidine, zinc dibutyldithiocarbamate and zinc diethyldithiocarbamate, chemicals used as fungicides and pesticides, and also in the manufacture of many rubber products. It is also related to or classified as mixture.
The molecule <smiles>CCCCCC([O-])=O</smiles> is A short-chain fatty acid anion that is the conjugate base of hexanoic acid (also known as caproic acid). It has the role of plant metabolite. It has the role of human metabolite. It is also related to or classified as short-chain fatty acid anion .  It is also related to or classified as fatty acid anion 6:0 . It is also related to or classified as straight-chain saturated fatty acid anion.
The molecule <smiles>CC1(CN=C(NC1)NN=C(/C=C/C2=CC=C(C=C2)C(F)(F)F)/C=C/C3=CC=C(C=C3)C(F)(F)F)C</smiles> is a member of the class of hydrazones that is used as an insecticide for control of ants and cockroaches. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an insecticide. It is a hydrazone, a member of pyrimidines, a member of (trifluoromethyl)benzenes, an olefinic compound and a member of guanidines.
The molecule <smiles>NC(=N)NCC1COC2(CCCCC2)O1</smiles> is A spiroketal resulting from the formal condensation of the keto group of cyclohexanone with the hydroxy groups of 1-(2,3-dihydroxypropyl)guanidine. A postganglionic adrenergic blocking agent formerly used (generally as the sulfate salt) for the management of hypertension, it has been largely superseded by other drugs less likely to cause orthostatic hypotension (dizzy spells on standing up or stretching). It has the role of antihypertensive agent. It has the role of adrenergic antagonist. It is also related to or classified as guanidines, spiroketal.
The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC=CC=C3)C(O)=CC(O)=C2OC</smiles> is Gnaphaliin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C12=CC=CC3=C1C(C4C(C2(C)C)CCC(C4[N+]#[C-])(C)C=C)=CN3.C1=CC=CC2=C1C(C3C(C(C)=C)CCC(C3[N+]#[C-])(C)C=C)=CN2</smiles> is any member of large group of hapalindole-type alkaloids that are bioactive metabolites of the Subsection V (formerly order Stigonematales)in the phylum Cyanobacteria which have either a tetracyclic structure based on 10-isocyano-6,6,9-trimethyl-9-vinyl-2,6,6a,7,8,9,10,10a-octahydronaphtho[1,2,3-cd]indole, or a tricyclic structure resulting from the cleavage of the bond linking the indole ring to the dimethyl-substituted carbon. It has the role of bacterial metabolite. It is also related to or classified as hapalindole-type alkaloid.
The molecule <smiles>CCCCC(C)(C)[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\\CCCC(=O)O)O)O</smiles> is a prostanoid that is prostaglandin E2 in which both of the hydrogens at position 16 have been replaced by methyl groups. A synthetic analogue of prostaglandin E2, it is a potent inhibitor of pancreatic function and growth of experimental tumors. It also protects the gastric mucosa, prevents ulceration, and promotes the healing of peptic ulcers. It has a role as a radiation protective agent, an anti-ulcer drug and a gastrointestinal drug. It is a prostanoid, a monocarboxylic acid, a secondary allylic alcohol and a member of cyclopentanones.
The molecule <smiles>OC[C@H]1O[C@H](OC[C@@H](O)COP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 1-alpha-D-galactosyl-sn-glycerol 3-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1=CC(=CC=C1SCC(=O)C(=O)[O-])Br</smiles> is a 2-oxo monocarboxylic acid anion that is the conjugate base of (4-bromophenylsulfanyl)pyruvic acid, arising from deprotonation of the carboxy group. It derives from a pyruvate and a bromobenzene. It is a conjugate base of a (4-bromophenylsulfanyl)pyruvic acid.
The molecule <smiles>O1[C@H](C(=C)C)[C@H](O)C=C2[C@@H]1CC[C@]3([C@@]2(O)CC[C@@H]4[C@@]3(C=5NC=6C=CC=C(C6C5C4)CC=C(C)C)C)C</smiles> is Penijanthine B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>OC(=O)CC1C2=CC=CC=C2C2=C1C1=CC=CC=C1C=C2</smiles> is A carbotetracyclic compound that is 11H-benzo[a]fluorene substituted by a carboxymethyl group at position 11. It is also related to or classified as carbotetracyclic compound, monocarboxylic acid.
The molecule <smiles>C(CCCCCCCCCCCCC(=O)OC)CCCCCCC</smiles> is A fatty acid methyl ester resulting from the formal condensation of the carboxy group of henicosanoic acid with methanol. It has the role of plant metabolite. Its functional parent is henicosanoic acid. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>CC1=NN(C2=C1C(C(=C(O2)N)C#N)C3=CC(=CC=C3)Cl)CC4=CC=CC=C4</smiles> is 6-amino-4-(3-chlorophenyl)-3-methyl-1-(phenylmethyl)-4H-pyrano[2,3-c]pyrazole-5-carbonitrile.  It is also related to or classified as organochlorine compound . It is also related to or classified as pyranopyrazole.
The molecule <smiles>C(=O)([C@@H](N)C=1C=CC=CC1)O</smiles> is the S stereoisomer of alpha-phenylglycine. It is also related to or classified as alpha-phenylglycine .
The molecule <smiles>C1=CC(=CC=C1C[C@H](C(=O)O)N)[O]</smiles> is a tyrosinyl radical. It derives from a D-tyrosine. It is a conjugate base of a D-tyrosinyl radical cation. It is an enantiomer of a L-tyrosinyl radical.
The molecule <smiles>C1[C@@]([H])([C@](COP(O)(=O)O[C@]2(C[C@]([H])(N3C=NC(=N)N=C3O)O[C@@]2(CO)[H])[H])([H])O[C@@]1([H])N4C=NC5=C4NC(=N)N=C5O)O</smiles> is guadecitabine is a dinucleotide antimetabolite composed of a decitabine linked via phosphodiester bond to a deoxyguanosine, with potential antineoplastic activity. Following metabolic activation via cleavage of the phosphodiester bond and incorporation of the decitabine moiety into DNA, guadecitabine inhibits DNA methyltransferase, thereby causing non-specific, genome-wide hypomethylation, and induction of cell cycle arrest at S-phase. This agent is resistant to cytidine deaminase, which may result in gradual release of decitabine both extra- and intra-cellularly, leading to prolonged exposure to decitabine. It is also related to or classified as organic molecular entity.
The molecule <smiles>[C@]123[C@@]4([C@](C([C@@H](O)CC4)(C)C)(CC[C@]1([C@]5([C@@]([C@@]([C@@H](CCC=C(C)C)C)(CC5)[H])(CC2)C)C)[H])[H])C3</smiles> is cycloartenol. It has the role of plant metabolite.   It is also related to or classified as 3beta-sterol . It is also related to or classified as pentacyclic triterpenoid, phytosterols.
The molecule <smiles>C1=CC=C(C=C1)C(C(=O)[O-])S(=O)(=O)O</smiles> is a monocarboxylic acid anion that is the conjugate base of alpha-sulfophenylacetic acid. It is a monocarboxylic acid anion and an organosulfonic acid. It is a conjugate base of an alpha-sulfophenylacetic acid.
The molecule <smiles>CC(C)=CC(=O)C[C@](C)(O)C1CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C</smiles> is 5alpha-cholesta-24-en-3beta,20beta-diol-23-one. It has the role of antibacterial agent. It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor. It has the role of animal metabolite. It has the role of marine metabolite.   It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as C27-steroid, 23-oxo steroid, 20-hydroxy steroid.
The molecule <smiles>OC(=O)C(CCCCCCC)C</smiles> is 2-methyl nonaoic acid. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@@H]4[C@H]([C@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)O</smiles> is a proanthocyanidin that is a doubly linked dimer composed of (-)-epicatechin and (-)-epigallocatechin as its flavanol units. Isolated from the wood of Xanthoceras sorbifolium, it exhibits inhibitory activity towards HIV-1 protease. It has a role as a metabolite and a HIV protease inhibitor. It derives from a (-)-epigallocatechin and a (-)-epicatechin.
The molecule <smiles>Cc1cc(O)ccc1N</smiles> is A substituted aniline in which the aniline ring carries 4-hydroxy and 6-methyl substituents; a urinary metabolite of lidocaine. It has the role of drug metabolite. It is also related to or classified as phenols . It is also related to or classified as substituted aniline.
The molecule <smiles>C(CCCCC/C=C\C/C=C\CCCCC)CCCC(OC)=O</smiles> is A fatty acid methyl ester resulting from the formal condensation of the carboxy group of (11Z,14Z)-icosadienoic acid with methanol. It has the role of animal metabolite. Its functional parent is (11Z,14Z)-icosadienoic acid.  It is also related to or classified as fatty acid methyl ester . It is also related to or classified as polyunsaturated fatty ester.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC</smiles> is (3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1C2(C1C(=O)C=3C(C2=O)=C(O)C=CC3O)CC=C(C)C</smiles> is 2,3-Epoxysesamone.  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 organic heterotricyclic compound, cyclic ketone.
The molecule <smiles>NCCC[C@H](N)C([O-])=O</smiles> is an L-alpha-amino acid anion that is the conjugate base of L-ornithine. It has the role of human metabolite. It is also related to or classified as ornithinate . It is also related to or classified as L-alpha-amino acid anion .
The molecule <smiles>OC[C@H](O)[C@H]1O[C@H](OC[C@H](O)[C@H]2O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@H](O)C[C@@](O)(O[C@@H]4[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A linear tetrasaccharide comprising three L-glycero-alpha-D-manno-heptose residues and a 3-deoxy-alpha-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-alpha-D-mannooctanoic acid, alpha-Kdo) residue in a (1->7), (1->3), (1->5) sequence. It is also related to or classified as tetrasaccharide .
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenol diphosphate compound having thirteen prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.
The molecule <smiles>O=C(OC)CC[C@@H](C/C=C/C=C/CCCCCCC)C</smiles> is 4-Me-6E,8E-16:2 methyl ester. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>CC(=O)Nc1ccccc1C(O)=O</smiles> is an amidobenzoic acid consisting of anthranilic acid carrying an N-acetyl group. Its functional parent is anthranilic acid. It is a conjugate acid of N-acetylanthranilate. It is also related to or classified as amidobenzoic acid.
The molecule <smiles>N=1NC=C(N1)SCC2=C(N3[C@](SC2)([C@@](C3=O)(NC([C@H](N)C=4C=CC(=CC4)O)=O)[H])[H])C(=O)O</smiles> is A cephalosporin compound having (1H-1,2,3-triazol-4-ylsulfanyl)methyl and [(2R)-2-amino-2-(4-hydroxyphenyl)]acetamido side-groups. An antibacterial drug first prepared in the 1970s, it has more recently been found to be an inhibitor of eukaryotic elongation factor-2 kinase (eEF2K), which is known to regulate apoptosis, autophagy and ER stress in many types of human cancers. It has the role of EC 2.7.11.20 (elongation factor 2 kinase) inhibitor. It has the role of antibacterial drug.  It is also related to or classified as cephalosporin . It is also related to or classified as carboxylic acid . It is also related to or classified as phenols . It is also related to or classified as amino acid amide, triazoles, semisynthetic derivative.
The molecule <smiles>CN1C(=CN=C1N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C</smiles> is a member of the class of imidazoles that is 1-methylimidazole substituted by bis(trimethylsilyl)amino and trimethylsilyl groups at positions 2 and 5 respectively. It is a member of imidazoles, a silyl ether and a N-silyl compound.
The molecule <smiles>[H][C@@]12CC[C@H](O)[C@]([H])(C(O)=O)[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2</smiles> is yohimbic acid. Its functional parent is 17alpha-yohimbol. It is also related to or classified as yohimban alkaloid.
The molecule <smiles>CS(=O)(=O)NC1=CC=C(C=C1)C(=C/N1C=NC(=N1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)\C(N)=O</smiles> is A member of the class of triazoles that is 1H-1,2,4-triazole substituted by (1E)-3-amino-2-{4-[(methylsulfonyl)amino]phenyl}-3-oxoprop-1-en-1-yl and 3,5-bis(trifluoromethyl)phenyl groups at positions 1 and 3, respectively. It is an exportin 1 inhibitor. It has the role of exportin 1 inhibitor. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It is also related to or classified as sulfonamide .  It is also related to or classified as enamide . It is also related to or classified as triazoles, (trifluoromethyl)benzenes.