mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(SC)C[C@@H](C(=O)O)NC(=O)N</smiles> is an N-carbamoyl-L-alpha-amino acid derived from L-methionine. It is a conjugate acid of N-carbamoyl-L-methioninate. It is also related to or classified as N-carbamoyl-L-alpha-amino acid . It is also related to or classified as L-methionine derivative.
The molecule <smiles>CN(C)C(=C(C#N)C#N)C=CNC1=CC=C(C=C1)C#N</smiles> is 2-[3-(4-cyanoanilino)-1-(dimethylamino)prop-2-enylidene]propanedinitrile. It is also related to or classified as nitrile . It is also related to or classified as benzenes.
The molecule <smiles>CC([C@H]1[C@]2([H])CC([H])C(C)=CCCC(C)=CCCC(C)=CC[C@@]2(C)CC1)=C</smiles> is A sesterterpene produced by a sesterterpene synthase from Lentzea atacamensis. It has the role of bacterial metabolite. It is also related to or classified as sesterterpene .
The molecule <smiles>C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC[NH+]=C(N)N)[NH3+])C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)[O-]</smiles> is a peptide cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of bradykinin; major species at pH 7.3. It is a tautomer of a bradykinin.
The molecule <smiles>OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is d-Glucopyranose having alpha-configuration at the anomeric centre. It has the role of mouse metabolite. It is also related to or classified as D-glucopyranose .
The molecule <smiles>OCC1CCCO1</smiles> is A primary alcohol that is methanol in which one of the hydrogens of the methyl group has been replaced by a tetrahydrofuran-2-yl group. It has the role of protic solvent. It is also related to or classified as primary alcohol . It is also related to or classified as oxolanes.
The molecule <smiles>N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP(OP(OC[C@H]4O[C@@H](N5C=C([C@]6(C(=C5)[C@](CC6)([NH3+])C(=O)[O-])[H])C(=O)N)[C@@H]([C@@H]4O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]3O)O</smiles> is major species at pH 7.3. It is also related to or classified as organic anion.
The molecule <smiles>CC(C)C1=C(C(=C(C(=N1)C(C)C)COC)C2=CC=C(C=C2)F)/C=C/[C@H](C[C@H](CC(=O)[O-])O)O.[Na+]</smiles> is the sodium salt of cerivastatin. Formerly used to lower cholesterol and prevent cardiovascular disease, it was withdrawn from the market worldwide in 2001 following reports of a severe form of muscle toxicity. It is an organic sodium salt and a statin (synthetic). It contains a cerivastatin(1-).
The molecule <smiles>O1[C@@H]([C@@H](O)CC2=C1C=C(OC)C=C2)C3=CC=C(O)C=C3</smiles> is Guibourtinidol-7-methyl ether. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CCOCN1C(=C(C(=O)NC1=O)C(C)C)SC2CCCCC2</smiles> is a pyrimidone that is uracil in which positions 1, 5, and 6 are substituted by ethoxymethyl, isopropyl, and cyclohexylsulfanyl groups, respectively. It is a pyrimidone and an aliphatic sulfide. It derives from a uracil.
The molecule <smiles>O=C1CC(=O)NC(=O)N1</smiles> is A barbiturate, the structure of which is that of perhydropyrimidine substituted at C-2, -4 and -6 by oxo groups.  Barbituric acid is the parent compound of barbiturate drugs, although it is not itself pharmacologically active. It has the role of xenobiotic. It has the role of allergen. It is a conjugate acid of barbiturate. It is a conjugate acid of barbiturate(2-). It is a conjugate acid of barbiturate(1-). It is also related to or classified as barbiturates .
The molecule <smiles>O=C(CCCCC)CCCC(O)=O</smiles> is 5-oxo capric acid. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=CC(=O)NC4=O)COP(=O)(O)O[C@@H]5[C@H](O[C@H]([C@@H]5O)N6C=CC(=O)NC6=O)COP(=O)(O)O[C@@H]7[C@H](O[C@H]([C@@H]7O)N8C=NC9=C8N=C(NC9=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)CO)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=O)O)O)O</smiles> is an RNA fragment comprised of six guanosine, seven adenosine, seven uridine and seven cytidine residues connected by 3'->5' phosphodiester linkages in the sequence G-A-U-A-U-A-C-A-C-G-C-A-U-A-U-C-A-G-C-G-U-U-C-G-C-G-U.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CNC</smiles> is N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=C(N=C2C(=N1)C=C(C=C2)Cl)OC3=CC=C(C=C3)O[C@H](C(OCC)=O)C</smiles> is an ethyl 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate that has S configuration. It is also related to or classified as ethyl 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate .
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO)C)CNC</smiles> is 4-chloro-N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OCC/C(=C\C(N(CCC[C@H]([NH3+])C(=O)[O-])O)=O)/C</smiles> is major microspecies at pH 7.3. It is also related to or classified as amino-acid zwitterion, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CCCCCC/C=C\\CCCCCCCCCC(=O)[O-]</smiles> is a vaccenate(1-) that is the conjugate base of cis-vaccenic acid, arising from deprotonation of the carboxylic acid group. It is a vaccenate(1-) and an octadecenoate. It is a conjugate base of a cis-vaccenic acid.
The molecule <smiles>C1COCCN1CCN2C=NC3=C(C2=N)C(C4=C(O3)C=CC5=CC=CC=C54)C6=CC=CC=C6</smiles> is LSM-18434. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1=C(N=C2C(=N1)C=C(C=C2)Cl)OC3=CC=C(C=C3)O[C@@H](C(OCC)=O)C</smiles> is an ethyl 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate that has R configuration. A proherbicide for quizalofop-P, it is used to control annual and perennial grass weeds in a variety of crops, including potatoes, sugar beet, peanuts, cotton and flax. It has the role of proherbicide. It has the role of agrochemical. Its functional parent is quizalofop-P.  It is also related to or classified as ethyl 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate . It is also related to or classified as quinoxaline herbicide.
The molecule <smiles>O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1ccc(=O)[nH]c1=O</smiles> is A pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having uracil as the nucleobase. It has the role of metabolite. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of dUMP(2-). It is also related to or classified as deoxyuridine phosphate, pyrimidine 2'-deoxyribonucleoside 5'-monophosphate.
The molecule <smiles>O=C1[C@H]([C@H](CC1)CC(O)=O)CCCCC</smiles> is (-)-7-epi--9,10-dihydrojasmonic acid. Its functional parent is jasmonic acid. It is also related to or classified as Jasmonate derivatives, oxo monocarboxylic 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)C(=O)C3=CC=CC=C3</smiles> is N-[[(3S,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-methylbenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@]([C@H](CC(=O)[O-])C(=O)[O-])(C(=O)[O-])O</smiles> is a tricarboxylic acid trianion resulting from the deprotonation of all three carboxy groups of (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a tricarboxylic acid trianion and a 3-hydroxybutane-1,2,3-tricarboxylate. It is a conjugate base of a (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylic acid.
The molecule <smiles>C1=C(N=C2C(=N1)C=C(C=C2)Cl)OC3=CC=C(C=C3)OC(C(OCC)=O)C</smiles> is an ethyl ester resulting from the formal condensation of the carboxy group of 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid with ethanol. Its functional parent is 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid. It is also related to or classified as ethyl ester .  It is also related to or classified as organochlorine compound . It is also related to or classified as aromatic ether, quinoxaline derivative.
The molecule <smiles>Nc1ncnc2[nH]cnc12</smiles> is the parent compound of the 6-aminopurines, composed of a purine having an amino group at C-6. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It has the role of Daphnia magna metabolite. It is also related to or classified as 6-aminopurines . It is also related to or classified as purine nucleobase .
The molecule <smiles>O[C@@H]1[C@@H](O)C(O[C@@H]([C@H]1O)C(O)=O)OP(O)(O)=O</smiles> is A uronic acid phosphate consisting of D-glucuronic acid having a phosphate group attached at the 1-position. Its functional parent is D-glucuronic acid. It is a conjugate acid of D-glucuronate 1-phosphate. It is also related to or classified as uronic acid phosphate.
The molecule <smiles>CC(C)OP([O-])(=O)OC(C)C</smiles> is the conjugate base of diisopropyl hydrogen phosphate; major species at pH 7.3. It is also related to or classified as dialkyl phosphate anion.
The molecule <smiles>C(CCCCCCCCC[C@H](CC(=O)O)O)CCCCCCCCCO</smiles> is a dihydroxy monocarboxylic acid that is behenic acid (docosanoic acid) in which the pro-R hydrogen at position 3 and and one of the hydrogens of the terminal methyl group are replaced by hydroxy groups. It is a 3-hydroxy carboxylic acid, an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a docosanoic acid.
The molecule <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]12C)[C@H]1CC(C)=C(CO)C(=O)O1</smiles> is A  withanolide that is 5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione substituted by hydroxy groups at positions 4 and 27 (the 4beta,5beta,6beta,22R stereoisomer). Isolated from Physalis longifolia, it exhibits cytotoxic activity. It has the role of antineoplastic agent. It has the role of apoptosis inducer.  It is also related to or classified as primary alcohol . It is also related to or classified as delta-lactone . It is also related to or classified as secondary alcohol .   It is also related to or classified as enone . It is also related to or classified as epoxy steroid, 27-hydroxy steroid, ergostanoid, 4-hydroxy steroid, withanolide.
The molecule <smiles>CC(C)[C@@H]1[C@]2([H])[C@@]3([H])C=C(C)C4=CC[C@@H](C)[C@@]4([H])CC[C@]3(C)CC[C@@]2(C)CC1</smiles> is A sesterterpene produced by a terpene synthase from Lentzea atacamensis. It has the role of bacterial metabolite. It is also related to or classified as sesterterpene .
The molecule <smiles>C1=CC(=C(C(=C1)O)CC(=O)[O-])O</smiles> is a dihydroxy monocarboxylic acid anion that is the conjugate base of (2,6-dihydroxyphenyl)acetic acid, arising from deprotonation of the carboxy group. It derives from an acetate. It is a conjugate base of a (2,6-dihydroxyphenyl)acetic acid.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9S,10S)-9-[(dimethylamino)methyl]-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-16-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is 4-(dimethylamino)-N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@H]1O)C([O-])=O)OP([O-])([O-])=O</smiles> is an organophosphate oxoanion resulting from the deprotonation of the carboxy and phosphate groups of 1-phospho-alpha-D-glucuronic acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as organophosphate oxoanion, carbohydrate acid derivative anion.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C[NH3+])O)O)O)O)O)[NH3+]</smiles> is an organic cation obtained by protonation of the three amino groups of 2'-deamino-2'-hydroxyneamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a 2'-deamino-2'-hydroxyneamine.
The molecule <smiles>O[C@H]([C@@H](O)C(=O)CO)[C@H](O)C(O)=O</smiles> is A ketogluconic acid that is L-gluconic acid in which the hydroxy group at position 2 has been oxidised to the corresponding ketone. It has the role of marine metabolite. It has the role of bacterial metabolite. Its functional parent is L-gluconic acid. It is a conjugate acid of 5-dehydro-L-gluconate. It is also related to or classified as ketogluconic acid, hexonic acid.
The molecule <smiles>O1CC(CC2=C1C=C(OC)C=C2)C3=C(O)C=C(O)C=C3</smiles> is Neovestitol. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C1CNCCC1NS(=O)(=O)C2=C(C=CC(=C2)S(=O)(=O)C3=CC=CC=C3)C(F)(F)F</smiles> is a sulfonamide resulting from the formal condensation of the sulfonic acid group of 5-(phenylsulfonyl)-2-(trifluoromethyl)benzenesulfonic acid with the primary amino group of piperidin-4-amine. An inhibitor of secreted Frizzled-Related Protein-1 (sFRP-1). It has a role as a secreted frizzled-related protein 1 inhibitor. It is a sulfone, a sulfonamide, a member of (trifluoromethyl)benzenes, a member of piperidines and a secondary amino compound.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CNC</smiles> is 1-cyclohexyl-3-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=1N(C(NC(C1C)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(=O)[O-])(=O)[O-]</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of TDP-alpha-D-glucose. Major microspecies at pH 7.3. It is also related to or classified as ribonucleoside 5'-diphosphate-alpha-D-glucose(2-) . It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>OS(=O)(=O)c1ccc([Hg])cc1</smiles> is p-mercuribenzenesulfonic acid. It is also related to or classified as arylmercury compound, arenesulfonic acid.
The molecule <smiles>[H][Sn]([H])([H])[H]</smiles> is stannane. It is also related to or classified as mononuclear parent hydride, tin hydride.
The molecule <smiles>CCCCCCCCCCCCCC/C=C\\CC[C@H]([C@@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O</smiles> is a member of the class of cohibins in which the long-chain dihydroxyalkyl group at position 3 is specified as 13,14-dihydroxydotriacont-17-en-1-yl. NB The absolute configuration of the stereocentre at position 5 on the furanone ring is known to be S, but only the relative configuration of the diol moiety has been assigned as threo. It has not yet been established whether it is the (R,R)-diol (as shown here) or the (S,S)-diol. It has a role as a mouse metabolite and a rat metabolite.
The molecule <smiles>O1[C@@H](C(C(C([C@H]1OP(O)(=O)O)O)O)O)CO</smiles> is any hexose-1-phosphate which has D configuration at position 5 and alpha-configuration at the anomeric centre. It is a conjugate acid of alpha-D-hexose 1-phosphate(2-). It is also related to or classified as hexose 1-phosphate.
The molecule <smiles>N1[C@H](C(N[C@@H](CCCCN)C(N[C@@H](C(=O)N[C@@H](CC(C)C)C(N[C@@H](CO)C(=O)N[C@H](C(N[C@H](C(N[C@H](C1=O)CC=2C=CC(=CC2)O)=O)C(C)O)=O)CCC(=O)O)=O)CC(C)C)=O)=O)C(O)C</smiles> is an eight-membered homodetic cyclic peptide comprising the sequence L-leucine, L-serine, L-alpha-glutamic acid, L-threonine, L-tyrosine, L-threonine, L-lysine, D-leucine. It is also related to or classified as homodetic cyclic peptide.
The molecule <smiles>CCN(CC)C(=O)C1=C(C(=C(S1)N)C(=O)OC(C)C)C</smiles> is 2-amino-5-[diethylamino(oxo)methyl]-4-methyl-3-thiophenecarboxylic acid propan-2-yl ester. It is also related to or classified as tertiary carboxamide .   It is also related to or classified as isopropyl ester . It is also related to or classified as thiophenes, aromatic amine.
The molecule <smiles>OCC/C(=C\C(N(CCC[C@H](NC(C)=O)C(=O)[O-])O)=O)/C</smiles> is major microspecies at pH 7.3. Its functional parent is fusarinine zwitterion. It is also related to or classified as N-acetyl-L-amino acid.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N)[C@@H](C)CO)C)CNC</smiles> is (3R,9S,10R)-16-amino-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-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>C1=CC=C(C=C1)CC=[N+](O)[O-]</smiles> is an aci-nitro compound resulting from the formal tautomerisation of the nitro group of (2-nitroethyl)benzene. It is an aci-nitro compound and a member of benzenes.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>N1[C@H](C(N[C@@H](CCCCN)C(N[C@@H](C(=O)N[C@@H](CC(C)C)C(N[C@@H](CO)C(=O)N[C@H](C(N[C@H](C(N[C@H](C1=O)CC=2C=CC(=CC2)OS(=O)(=O)O)=O)C(C)O)=O)CCC(=O)O)=O)CC(C)C)=O)=O)C(O)C</smiles> is an eight-membered homodetic cyclic peptide comprising the sequence L-leucine, L-serine, L-alpha-glutamic acid, L-threonine, O-sulfo-L-tyrosine, L-threonine, L-lysine, D-leucine. It is also related to or classified as homodetic cyclic peptide.
The molecule <smiles>OC[C@H]1O[C@H](OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A D-mannose 1-phosphate with an alpha-configuration at the anomeric position. Its functional parent is alpha-D-mannose. It is a conjugate acid of alpha-D-mannose 1-phosphate(2-). It is also related to or classified as alpha-D-hexose 1-phosphate . It is also related to or classified as D-mannose 1-phosphate .
The molecule <smiles>O[C@@H]1CO[C@H](O)[C@@H](O)[C@H]1O</smiles> is A D-lyxopyranose with an alpha-configuration at the anomeric position. It is also related to or classified as D-lyxopyranose .
The molecule <smiles>C1COCCN1</smiles> is an organic heteromonocyclic compound whose six-membered ring contains four carbon atoms and one nitrogen atom and one oxygen atom that lies opposite to each other; the parent compound of the morpholine family. It is also related to or classified as saturated organic heteromonocyclic parent, morpholines.
The molecule <smiles>C1CC(C2=CC=CC=C2C1)C3=[NH+]CCN3</smiles> is an imidazolium ion resulting from the protonation of the dihydro imidazole ring of tetryzoline. It is a conjugate acid of a tetryzoline.
The molecule <smiles>C=1N(C(N=C(C1)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(=O)[O-])(=O)[O-]</smiles> is A CDP-D-glucose(2-) having alpha-configuration at the anomeric centre. Major microspecies at pH 7.3. It is also related to or classified as ribonucleoside 5'-diphosphate-alpha-D-glucose(2-) . It is also related to or classified as CDP-D-glucose(2-) .
The molecule <smiles>CC1=C2C(C[C@]3([C@@H](C(C)C)CC[C@]3(C)C2)[H])=C(C)[C@@]4([H])[C@]([C@](C)([H])CC4)([H])CC1</smiles> is A sesterterpene produced by a sesterterpene synthase from Lentzea atacamensis. It has the role of bacterial metabolite.  It is also related to or classified as sesterterpene . It is also related to or classified as organic tetracyclic compound.
The molecule <smiles>C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O</smiles> is a flavan-3,3',4',5,5',7-hexol having (2R,3R)-configuration. It has a role as an antioxidant, a plant metabolite and a food component. It is a flavan-3,3',4',5,5',7-hexol and a catechin. It is an enantiomer of a (+)-epigallocatechin.
The molecule <smiles>C1(N[C@@H](CO)C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](C(C)O)C(=O)N[C@@H](C(N[C@H]1CC(C)C)=O)CC(C)C)=O)CCCCN)=O)C(C)O)=O)CCC(O)=O)=O)=O</smiles> is A seven-membered homodetic cyclic peptide comprising the sequence L-leucine, L-serine, L-alpha-glutamic acid, L-threonine, L-lysine, L-threonine, D-leucine. It is also related to or classified as homodetic cyclic peptide.
The molecule <smiles>O1C(CCC2=C1C=C(O)C=C2)C3=CC(O)=C(OC)C=C3</smiles> is 7,3'-Dihydroxy-4'-methoxyflavan. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C</smiles> is a benzodiazepine that is 10H-thieno[2,3-b][1,5]benzodiazepine substituted by a methyl group at position 2 and a 4-methylpiperazin-1-yl group at position 4. It has a role as a histamine antagonist, a muscarinic antagonist, a serotonergic antagonist, a dopaminergic antagonist, an antiemetic, a second generation antipsychotic and a serotonin uptake inhibitor. It is a benzodiazepine, a N-methylpiperazine and a N-arylpiperazine.
The molecule <smiles>[C@@H]1(C(=O)N[C@H](C(N[C@@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(=O)N1)CCC(=O)O)C(C)O)=O)CCC(O)=O)=O)CO)=O)CC(C)C)=O)CC(C)C)=O)CCCCN)C(O)C</smiles> is an eight-membered homodetic cyclic peptide comprising the sequence L-leucine, L-serine, L-alpha-glutamic acid, L-threonine, L-alpha-glutamic acid, L-threonine, L-lysine, D-leucine. It is also related to or classified as homodetic cyclic peptide.
The molecule <smiles>OS(=O)(=O)c1ccc([Hg]Cl)cc1</smiles> is p-chloromercuribenzenesulfonic acid. It is a conjugate acid of p-chloromercuribenzenesulfonate. It is also related to or classified as arylmercury compound, arenesulfonic acid.