mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@H]([C@H]2O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)CO)CO)O)O</smiles> is an amino trisaccharide consisting of D-mannopyranose in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding alpha-D-mannopyranosyl and 2-acetamino-2-deoxy-beta-D-glucopyranosyl derivatives, respectively. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->4)-D-Manp and an alpha-D-Manp-(1->3)-D-Manp.
The molecule <smiles>O1C23C4C5(C(C2C(C1=O)(C=CC3)CO)C(O)=O)CC(O)(CC4)C(C5)=C</smiles> is Gibberellin A22. It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>C(NCC([O-])=O)(=O)C1=C(C=CC=C1)I</smiles> is A carboxylic acid anion resulting from the deprotonation of the carboxy group of 2-iodohippuric acid. It is also related to or classified as carboxylic acid anion .
The molecule <smiles>O1C(O[C@@H]2C=3C(=C(O)C4=C(OC)C=C(C=C4C3)OC)CO[C@H]2C)C(O)C(O)C(C1CO)OC</smiles> is 2-[[(3S,4R)-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl]oxy]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCCCC(=O)NCC(O)=O</smiles> is an N-acylglycine in which the acyl group is specified as hexanoyl. It has the role of metabolite. It is a conjugate acid of N-hexanoylglycinate. It is also related to or classified as N-acylglycine .
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CNC</smiles> is 1-[(3R,9S,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]-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[Fe+2]</smiles> is a divalent metal cation, an iron cation and a monoatomic dication. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, a mouse metabolite and a cofactor.
The molecule <smiles>CC1=CCC(C2=CCCC(CO)C2)C1(C)C</smiles> is [3-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]methanol. It has the role of fragrance. It is also related to or classified as primary alcohol . It is also related to or classified as cyclohexenylalkanol .
The molecule <smiles>OC(=O)\C=C\C(=O)CC(=O)C(O)=O</smiles> is A  4,6-dioxohept-2-enedioic acid that is pyruvic acid substituted at position 3 by a fumaryl group. Its functional parent is pyruvic acid. It is a conjugate acid of 3-fumarylpyruvate(2-). It is also related to or classified as 4,6-dioxohept-2-enedioic acid . It is also related to or classified as beta-diketone.
The molecule <smiles>C1C[C@H]([NH2+][C@@H]1CC(=O)[O-])C(=O)[O-]</smiles> is an alpha-amino-acid anion that is the conjugate base of (2S,5S)-5-carboxymethylproline, obtained by deprotonation of the two carboxy groups and protonation of the endocyclic amino group. It is a conjugate base of a (5S)-5-(carboxymethyl)-L-proline.
The molecule <smiles>[Os++]</smiles> is osmium(2+).  It is also related to or classified as monoatomic dication . It is also related to or classified as osmium cation, divalent metal cation.
The molecule <smiles>CC(=O)N1[C@H]([C@@H]([C@@H]1CO)C2=CC=CC=C2)CN(C)S(=O)(=O)C3=CC=CC=C3</smiles> is N-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H]1C[C@@H](OC(C)=O)[C@H](O)[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4[C@H](O)C(=O)[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)c2ccc(=O)oc2)O1</smiles> is A bufadienolide glycoside that is 3,5,11,14-tetrahydroxy-12,19-dioxobufa-20,22-dienolide attached to a 3-O-acetyl-4,6-dideoxy-beta-D-arabino-hexopyranosyl residue at position 3 via a glycosidic linkage. It has the role of plant metabolite. Its functional parent is bufanolide.   It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as steroid aldehyde, 11alpha-hydroxy steroid, 14beta-hydroxy steroid, 19-oxo steroid, 5beta-hydroxy steroid, monosaccharide derivative, bufadienolide glycoside.
The molecule <smiles>[C@@H]1(/C=C/[C@@H](O)CCCCC)[C@H]([C@H](C[C@H]1O)O)C/C=C\CCCC(=O)OC(CO)CO</smiles> is A 2-monoglyceride obtained by formal condensation of the carboxy group of prostaglandin F2alpha with the 2-hydroxy group of glycerol. It has the role of human metabolite. Its functional parent is prostaglandin F2alpha. It is also related to or classified as secondary allylic alcohol . It is also related to or classified as 2-monoglyceride . It is also related to or classified as prostaglandins Falpha . It is also related to or classified as pentol .
The molecule <smiles>CCCCCCCC/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is a leukotriene that is (5S,7E,9E,11Z)-5-hydroxyicosa-7,9,11-trienoic acid in which a glutathionyl group is attached at position 6 via a sulfide linkage. It has a role as a mouse metabolite and a rat metabolite. It is a leukotriene, a glutathione derivative and an organic sulfide. It is a conjugate acid of a leukotriene C3(2-).
The molecule <smiles>[Ho]</smiles> is holmium atom. It is also related to or classified as lanthanoid atom . It is also related to or classified as f-block element atom.
The molecule <smiles>O=C1C2=C(O)C3=C(CC(O)(C)OC3)C=C2[C@H](O)[C@@H](C1)OC</smiles> is Chrysanthone C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C(C=C\C=C/C=C/[C@H](C/C=C\CC)O)=C[C@@H]([C@@H](C/C=C\CCC([O-])=O)O)SC[C@H](NC(CC[C@H]([NH3+])C(=O)[O-])=O)C(=O)NCC(=O)[O-]</smiles> is A docosanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of (8S)-glutathionyl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid; major species at pH 7.3. It is also related to or classified as docosanoid anion, tricarboxylic acid dianion, peptide anion.
The molecule <smiles>N(CC([O-])=O)C(CCCCC)=O</smiles> is A monocarboxylic acid anion that is the conjugate base of N-hexanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of metabolite. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as N-acylglycinate .
The molecule <smiles>CN(C)N=NC1=C(NC=N1)C(=O)N</smiles> is a monocarboxylic acid amide that is 1H-imidazole-4-carboxamide which is substituted at position 5 by a 3,3-dimethyltriaz-1-en-1-yl group. It is used for the treatment of metastatic malignant melanoma, and in combination with other drugs for the treatment of Hodgkin's disease and soft-tissue sarcoma. It has a role as an antineoplastic agent, an alkylating agent, a prodrug and a carcinogenic agent. It is a monocarboxylic acid amide, a member of imidazoles and a triazene derivative.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CNC</smiles> is 1-[(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]-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CN)C(=O)[O-]</smiles> is a beta-amino-acid anion that is the conjugate base of beta-alanine. It has a role as a fundamental metabolite. It is a conjugate base of a beta-alanine.
The molecule <smiles>COc1cc(ccc1O)C(O)CC(=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 tetraanion of 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>OCC(CO)OC(CCC/C=C/1\O[C@]2(C[C@H]([C@@H]([C@]2(C1)[H])/C=C/[C@H](CCCCC)O)O)[H])=O</smiles> is A 2-monoglyceride obtained by formal condensation of the carboxy group of prostaglandin I2 with the 2-hydroxy group of glycerol. It has the role of human metabolite. Its functional parent is prostaglandin I2. It is also related to or classified as secondary allylic alcohol . It is also related to or classified as 2-monoglyceride . It is also related to or classified as diol . It is also related to or classified as prostaglandins I .
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-phenylmethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1(C)C2CCC(=C)C1C2</smiles> is an isomer of pinene with an exocyclic double bond. It is a component of essential oils from many plants. It has the role of plant metabolite. It is also related to or classified as pinene .
The molecule <smiles>O=C1O[C@H](CC(O)CC(=O)CCCCCC=2C1=C(O)C=C(O)C2)C</smiles> is 8'-hydroxyzearalanone. It is also related to or classified as macrolide . It is also related to or classified as resorcinols.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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-])O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (13Z,16Z,19Z)-3-oxodocosatrienoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (13Z,16Z,19Z)-3-oxodocosatrienoyl-CoA.
The molecule <smiles>CC(=C)C(=O)OC1CC(C)(C)N([O])C(C)(C)C1</smiles> is A member of the class of piperidines that is TEMPO carrying a methacryloyloxy group at position 4. It has the role of polymerisation monomer. Its functional parent is TEMPO.   It is also related to or classified as enoate ester . It is also related to or classified as piperidines, aminoxyls.
The molecule <smiles>C(NCC(O)=O)(=O)C1=C(C=CC=C1)I</smiles> is A member of the class of benzamides resulting from the formal condensation of the carboxy group of 2-iodobenzoic acid with the amino group of glycine. It is a conjugate acid of 2-iodohippurate. It is also related to or classified as N-acylglycine .  It is also related to or classified as organoiodine compound . It is also related to or classified as benzamides.
The molecule <smiles>CC(C)(C)NC[C@@H](COC1=CC=CC2=C1C[C@H]([C@H](C2)O)O)O</smiles> is an aromatic ether, being the (2S)-3-(tert-butylamino)-2-hydroxypropyl ether of the phenolic hydroxy group of (6S,7R)-5,6,7,8-tetrahydronaphthalene-1,6,7-triol. It is a triol, a secondary amino compound and an aromatic ether. It is an enantiomer of a (2R,3S,2'R)-nadolol.
The molecule <smiles>O=C/1NC(CC(=O)N)C(\C1=C\2/OC(C(C)C=C2)C(C)C)=O</smiles> is Bripiodionen. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O1C=2C(C(=O)C(OC)=C1C=3C=C(OC)C(OC)=C(O)C3)=C(OC)C(O)=C(OC)C2</smiles> is Apuleirin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC2=C(C(=C1)O)C(=C(C=C2O)O)O</smiles> is a naphthalenetetrol that is naphthalene which is substituted by hydroxy groups at postions 1, 2, 4, and 8. Also known as naphthalene-1,3,4,5-tetrol. It is a naphthalenetetrol and a naphthohydroquinone.
The molecule <smiles>CCC(CC)CC</smiles> is an alkane that is pentane substituted by an ethyl group at position 3. It has the role of bacterial metabolite. It has the role of human metabolite.  It is also related to or classified as alkane . It is also related to or classified as volatile organic compound.
The molecule <smiles>CCCCCCCC\C=C/CC(O)=O</smiles> is the cis-isomer of 3-dodecenoic acid. It is also related to or classified as 3-dodecenoic acid .
The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccc3C(=O)CC(Oc3c2)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A flavanone 7-O-beta-D-glucoside that consists of 7-hydroxyflavanone attached to a  beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It is also related to or classified as flavanone 7-O-beta-D-glucoside, monosaccharide derivative.
The molecule <smiles>OCCCl</smiles> is A chloroethanol carrying a chloro substituent at position 2. It has the role of xenobiotic metabolite. It is also related to or classified as chloroethanol.
The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)O)O[C@@H]2[C@@H]([C@H](O[C@@H]([C@H]2NC([H])=O)C)OCCCCCC(OC)=O)O</smiles> is A glycoside that consists of two N-formyl-alpha-D-perosamine residues linked (1->3) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. Its functional parent is alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo. It is also related to or classified as glycoside . It is also related to or classified as methyl ester . It is also related to or classified as disaccharide derivative.
The molecule <smiles>C(C(F)(F)F)(Cl)Br</smiles> is a haloalkane comprising ethane having three flouro substituents at the 1-position as well as bromo- and chloro substituents at the 2-position. It has a role as an inhalation anaesthetic. It is a haloalkane, an organofluorine compound, an organochlorine compound and an organobromine compound.
The molecule <smiles>CCOC(=O)C1=C(NC2=CC(=C(C=C21)O)Br)C</smiles> is 6-bromo-5-hydroxy-2-methyl-1H-indole-3-carboxylic acid ethyl ester. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>C=1(N2[C@](SCC1/C=C/3\CCN(C3=O)[C@]4(CNCC4)[H])([C@@](C2=O)(NC(/C(/C5=NSC(=N5)N)=N\O)=O)[H])[H])C(O)=O</smiles> is A fifth-generation cephalosporin antibiotic having (E)-[(3'R)-2-oxo[1,3'-bipyrrolidin]-3-ylidene]methyl and [(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(hydroxyimino)acetyl]amino side groups located at positions 3 and 7 respectively; developed for the treatment of hospital-acquired pneumonia (HAP, excluding ventilator-associated pneumonia, VAP) and community-acquired pneumonia (CAP). It has the role of antimicrobial agent. It is also related to or classified as cephalosporin . It is also related to or classified as thiadiazoles.
The molecule <smiles>[NH3+][C@@H](CC1=CNC=N1)C(=O)NCC([O-])=O</smiles> is A dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of His-Gly; major species at pH 7.3. It is also related to or classified as dipeptide zwitterion .
The molecule <smiles>C(C(C(O)=O)O)C(C)C</smiles> is A valeric acid derivative having a hydroxy substituent at the 2-position and a methyl substituent at the 4-position; an alpha-hydroxy analogue of leucine. A bacterial metabolite, it has also been isolated from amniotic fluid, was found in a patient with dihydrolipoyl dehydrogenase deficiency and is present in the urine of patients with short bowel syndrome. It has the role of metabolite. Its functional parent is valeric acid. It is a conjugate acid of 2-hydroxy-4-methylvalerate. It is also related to or classified as 2-hydroxy fatty acid . It is also related to or classified as branched-chain fatty acid.
The molecule <smiles>C[C@H]1[C@H](C[C@@H]2C[C@@H](N=C3N2[C@@H]1CN3)CC4=CC(=O)NC(=O)N4)OS(=O)(=O)O</smiles> is a triazaacenaphthylene that is 2,2a,3,4,5,5a,6,7-octahydro-1H-1,8,8b-triazaacenaphthylene which is substituted at positions 3, 4, and 7 by methyl, sulfooxy, and (2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl groups, respectively (the 2aS,3R,4S,5aS,7R stereoisomer). A non-toxic analogue of the cyanotoxins cylindrospermopsin and 7-epi-cylindrospermopsin (the latter two have a hydroxy group attached to the carbon adjacent to the uracil ring), it is produced by several species of freshwater cyanobacteria, such as Cylindrospermopsis raciborskii. It has a role as a protein synthesis inhibitor. It is an alkaloid, a member of cylindrospermopsins, an organic sulfate, a pyrimidone and a triazaacenaphthylene. It is a tautomer of a deoxycylindrospermopsin zwitterion.
The molecule <smiles>O=C1OC(CC=2C1=C(O)C3=C(O)C(C4=C(O)C5=C(O)C=6C(=O)CC(C)CC6C=C5C=C4O)=C(O)C=C3C2)C</smiles> is Aschernaphthopyrone B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C=1(C2=C(NC1CC=3NC(C(=O)[H])=C(C)C3CC)/C(=C/4\N=C(C[C@]5(C(C)=C(C=C)C(=O)N5)[H])[C@@H](C)[C@@H]4CCC(=O)O)/[C@@H](C(=O)OC)C2=O)C</smiles> is published in: Muhlecker W, Krautler, B, Moser D, Matile P and Hortensteiner S (2000) Breakdown of Chlorophyll: A Fluorescent Chlorophyll Catabolite from Sweet Pepper (Capsicum annuum). Helv. Chem. Acta. 83(1):278-286. There is a DOI but it includes characters I cannot enter. It is also related to or classified as primary fluorescent chlorophyll catabolite .
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=NC=C3</smiles> is N-[[(3R,9S,10S)-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-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\C([O-])=O</smiles> is an abscisic acid  anion derived from (+)-abscisic acid.  It is also related to or classified as 2-cis-abscisate . It is also related to or classified as apo carotenoid sesquiterpenoid.
The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3([C@H](C[C@@H]5[C@@]4(CC[C@@H]5C(C)(C)O)C)O)C)C)(C)C)O</smiles> is a hopanoid that is hopane substituted by hydroxy groups at positions 3, 15 and 22 respectively (the (3beta,15alpha-stereoisomer). It has been isolated from Hypocrella species. It has a role as a fungal metabolite. It is a hopanoid, a triol and a pentacyclic triterpenoid.
The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)O)O[C@@H]2[C@@H]([C@H](O[C@@H]([C@H]2NC([H])=O)C)O[C@@H]3[C@H](O[C@@H]([C@H]([C@@H]3O)NC([H])=O)C)OCCCCCC(OC)=O)O</smiles> is A glycoside that consists of three N-formyl-alpha-D-perosamine residues linked sequentially (1->3) and (1->2) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. Its functional parent is alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo. It is also related to or classified as glycoside . It is also related to or classified as methyl ester . It is also related to or classified as trisaccharide derivative.
The molecule <smiles>[In+3]</smiles> is indium(3+). It is also related to or classified as monoatomic trication . It is also related to or classified as monoatomic indium.
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,9R,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]-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>O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C6[C@]2(CC[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)CO)C6(C)C)[H])[H])C</smiles> is mogroside IVA. It has the role of plant metabolite.  It is also related to or classified as beta-D-glucoside . It is also related to or classified as mogroside.
The molecule <smiles>[H]C(CCC(C)=C([H])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)=C(C)CCC=C(C)C</smiles> is A multi-methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of farnesoic acid. Its functional parent is coenzyme A. Its functional parent is farnesoic acid. It is also related to or classified as multi-methyl-branched fatty acyl-CoA, unsaturated fatty acyl-CoA, medium-chain fatty acyl-CoA.
The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)[O-]</smiles> is the arenesulfonate oxoanion that is benzenesulfonate anion with two nitro substituents in the 2- and 4-positions. It is a C-nitro compound and an arenesulfonate oxoanion. It is a conjugate base of a 2,4-dinitrobenzenesulfonic acid.
The molecule <smiles>OC1=C(C(O)=C(C(O)=C1CC=C(C)C)C(=O)/C=C/C2=CC=C(O)C=C2)CC=C(C)C</smiles> is (E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone belongs to the class of organic compounds known as 3-prenylated chalcones. These are chalcones featuring a C5-isoprenoid unit at the 3-position. It is also related to or classified as organic molecular entity.
The molecule <smiles>[O-]C(=O)c1ccc([Hg])cc1</smiles> is p-mercuribenzoate. Its functional parent is benzoate. It is also related to or classified as mercuribenzoate.
The molecule <smiles>C(\C([C@H](C/C=C\CC)O)O)=C/C=C/C=C\C/C=C\CCCCCC(=O)[O-]</smiles> is A docosanoid anion that is the conjugate base of 16,17(S)-dihydroxy-(7Z,10Z,13E,14E,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as hydroxy polyunsaturated fatty acid anion . It is also related to or classified as docosanoid anion.
The molecule <smiles>N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(O)=O</smiles> is A non-proteinogenic L-alpha-amino acid that is L-tyrosine phosphorylated at the phenolic hydroxy group. It has the role of immunogen. It has the role of Escherichia coli metabolite. It is a conjugate acid of O(4)-phosphonato-L-tyrosine(2-).  It is also related to or classified as O(4)-phosphotyrosine . It is also related to or classified as L-tyrosine derivative, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C(C(C([O-])=O)O)C(C)C</smiles> is A 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxy-4-methylvaleric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of metabolite. Its functional parent is valeric acid.  It is also related to or classified as 2-hydroxy fatty acid anion . It is also related to or classified as methyl-branched fatty acid anion.
The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is 1-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O)O.[Cl-]</smiles> is a member of the class of anthocyanin chlorides that has cyanidin 3-O-rutinoside as the cationic counterpart. It contains a cyanidin 3-O-rutinoside.
The molecule <smiles>C[C@H](C1=CNC2=CC=CC=C21)C(=O)C(=O)O</smiles> is the (R)-enantiomer of 3-(indol-3-yl)-2-oxobutyric acid. It has a role as a bacterial metabolite. It is a conjugate acid of a (R)-3-(indol-3-yl)-2-oxobutyrate. It is an enantiomer of a (S)-3-(indol-3-yl)-2-oxobutyric acid.
The molecule <smiles>[O-]C(=O)c1c(C([O-])=O)c(C([O-])=O)c(C([O-])=O)c(C([O-])=O)c1C([O-])=O</smiles> is the hexacarboxylate anion of mellitic acid. It is also related to or classified as hexacarboxylic acid anion.