mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC)[C@@H]2OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O</smiles> is A glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has the role of antigen. It is also related to or classified as glycopeptidolipid.
The molecule <smiles>O=C1N2[C@H](C(=O)O[C@H]([C@@H](C[C@H]3C[C@@H](O)[C@H](O)CC3)C)CC[C@@H](C=CCCC=CC([C@@H]([C@H]4O[C@](C1=O)(O)[C@@H](CC4)C)C)=O)C)CCC2</smiles> is Antascomicin D. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>COC1=CC=C(C2COC3=CC(O)=CC=C3C2O)C(O)=C1</smiles> is A member of the class of isoflavans that is isoflavan-4-ol substituted at positions 7 and 2' by hydroxy groups and at position 4' by a methoxy group. It has the role of plant metabolite.  It is also related to or classified as secondary alcohol . It is also related to or classified as aromatic ether, hydroxyisoflavans, methoxyisoflavan.
The molecule <smiles>[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O</smiles> is A cephalosporin bearing methyl and  (2R)-2-amino-2-(4-hydroxyphenyl)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has the role of antibacterial drug. It is a conjugate acid of cefadroxil(1-). It is also related to or classified as cephalosporin .
The molecule <smiles>O=C1N2[C@H](C(=O)O[C@H](/C(=C/[C@H]3C[C@@H](OC)[C@H](O)CC3)/C)[C@@H]([C@@H](O)CC(=O)[C@H](CC)C=C(C[C@@H](C[C@@H]([C@H]4O[C@](C1=O)(O)[C@@H](C[C@@H]4C)C)OC)C)C)C)CCCC2</smiles> is 13-Demethoxy-13-methylascomycin. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>OC(NC(NC(O)=O)=O)=O</smiles> is A member of the class of condensed ureas that is urea in which each of the amino groups has had one of the attached hydrogens replace by  a carboxy group. Its functional parent is carbamic acid. Its functional parent is urea-1-carboxylic acid. It is a conjugate acid of 1,3-dicarboxyurea(2-). It is also related to or classified as condensed ureas.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@H]2[C@@H](O)[C@@H](O[C@@H](C)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](C)O[C@H]3O[C@@H]3[C@H](O)[C@@H](O)[C@H](C)O[C@H]3O[C@H]3[C@@H](O)[C@@H](O[C@@H](C)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@H](O)[C@@H](O)[C@H](C)O[C@H]4O[C@@H]4[C@H](O)[C@@H](O)[C@H](C)O[C@H]4O[C@H]4[C@@H](O)[C@@H](O[C@@H](C)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]4NC(C)=O)[C@@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is the pentadecasaccharide formed when three molecules of the Shigella flexneri O-antigen core pentasaccharide alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)-beta-D-GlcNAc are joined end to end via beta-(1->2) linkages. It is also related to or classified as amino oligosaccharide.
The molecule <smiles>O=C1OC(=CC2=C1C[C@H]3[C@]4([C@@H]([C@@]5([C@H](C([C@@H](O)CC5)(C)C)CC4)C)CC[C@@]3(O2)C)C)C</smiles> is Chevalone A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O(P(=O)([O-])OC[C@H]1O[C@@H](N2C=CC(=NC2=O)N)[C@@H]([C@@H]1O)O)P(=O)([O-])C[C@H](C)O</smiles> is major species at pH 7.3. Its functional parent is cytidine 5'-monophosphate(2-). It is also related to or classified as organic molecular entity.
The molecule <smiles>S1C(=N[C@@H](C1)/C=C\CC/C=C/C=C(\CC[C@@H](OC)CC=C)/C)[C@H]2[C@@H](C)C2</smiles> is Curacin C. It is also related to or classified as organosulfur compound, organonitrogen compound, heterocyclic compound.
The molecule <smiles>CCCCCC[C@H]1C[C@H]1CCCCCCCCCC(O)=O</smiles> is an 11,12-methyleneoctadecanoic acid having (11R,12S)-configuration. It is also related to or classified as 11,12-methyleneoctadecanoic acid .
The molecule <smiles>O=C1OC(C)C=C1NC=2C(=O)OC(C2)C</smiles> is Penidilamine. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O(P(=O)([O-])OC[C@H]1O[C@@H](N2C=CC(=NC2=O)N)[C@@H]([C@@H]1O)O)P(=O)([O-])CCO</smiles> is cytidine 5'-{[hydroxy(2-hydroxyethyl)phosphonoyl]phosphate}(2-). Its functional parent is cytidine 5'-monophosphate(2-). Its functional parent is 2-hydroxyethylphosphonic acid(1-). It is also related to or classified as organic molecular entity.
The molecule <smiles>CO[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@H](C)O[C@@H](O)[C@@H](OC)[C@@H]2O)[C@H](O)[C@@H]1O</smiles> is A disaccharide derivative consisting of 2-O-methyl-alpha-L-fucopyranose having a 4-O-methyl-alpha-L-rhamnopyranosyl residue attached at the 4-position. It is also related to or classified as disaccharide derivative.
The molecule <smiles>NC1CONC1=O</smiles> is A member of the class of oxazolidines that is isoxazoldin-3-one which is substituted at position 4 by an amino group.    It is also related to or classified as hydroxamic acid ester . It is also related to or classified as serine derivative, oxazolidines, primary amino compound.
The molecule <smiles>[H][C@](O)(CO)[C@]([H])(O)[C@]([H])(O)COP(O)(=O)OP(O)(O)=O</smiles> is D-ribose 5-diphosphate. Its functional parent is D-ribose. It is also related to or classified as ribose diphosphate.
The molecule <smiles>O=C(OC)C1=CC[C@H]2[C@H](/C=C/C=C/C=C/C(=O)O)[C@](O)([C@]3(O[C@@H]3[C@@H](CC)C)C)C(=C[C@@H]2C1)C</smiles> is Cladobotric acid E. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>CCCCCCC1CC1CCCCCCCCCC(O)=O</smiles> is A C18, saturated fatty acid composed of octadecanoic acid having an 11,12-methylene substituent forming a cyclopropane. It is also related to or classified as long-chain fatty acid . It is also related to or classified as saturated fatty acid, carbocyclic fatty acid.
The molecule <smiles>[H]C(=O)O[C@@H](C(=O)N[C@@H]1C(=O)N2C(C([O-])=O)=C(CSc3nnnn3C)CS[C@]12[H])c1ccccc1</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of O-formylcefamandole. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>O=C1C(O)=CC(O)=C2C1=CC3OC(C)=CC(C3C2=O)=O</smiles> is Rubrocashmeriquinone. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC(C)Cn1c2nc[nH]c2c(=O)n(C)c1=O</smiles> is 3-isobutyl-1-methyl-7H-xanthine. Its functional parent is 7H-xanthine. It is also related to or classified as 3-isobutyl-1-methylxanthine.
The molecule <smiles>C1=CC(=CC=C1/C=C(\C)/C=C(\C)/C=C(\C)/C=C(\C)/CCC2=C(C(C(=C(O2)[O-])C)=O)C)[N+]([O-])=O</smiles> is an enolate anion resulting from the deprotonation of the enol moiety of demethyldeoxyspectinabilin. The major species at pH 7.3. It is also related to or classified as enolate .
The molecule <smiles>O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=CC=CC6C5C[C@@H]4C[C@@H]3O)C)(CC[C@@]27O[C@@H]1C(O7)(C)C)C</smiles> is 14-hydroxypaspalinine. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]1[C@@H](C)O[C@@H](O[C@H]2[C@@H](CC=O)C[C@@H](C)[C@@H](O)\C=C\C=C\C[C@@H](C)OC(=O)C[C@@H](OC(C)=O)[C@@H]2OC)[C@H](O)[C@H]1N(C)C</smiles> is Leucomycin A4. It is also related to or classified as macrolide . It is also related to or classified as butyrate ester .
The molecule <smiles>C12=CC=C(C=C2OC[C@H]([C@H]1O)C=3C(=CC(=CC3)O)O)O</smiles> is A member of the class of hydroxyisoflavans that is isoflavan-4-ol which is substituted at positions 7, 2' and 4' by hydroxy groups (the 3R,4R stereoisomer). It is also related to or classified as resorcinols, hydroxyisoflavans.
The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(C[C@H](OC(C)=O)[C@@]4(C)[C@@]3([H])CC=C3C(=O)O[C@@H](O)[C@]43[H])[C@@]1(C)CCCC2(C)C</smiles> is A scalarane sesterterpenoid lactone, a metabolite of marine sponges of the family Thorectidae (order dictyoceratida). It has the role of metabolite. It is also related to or classified as scalarane sesterterpenoid.
The molecule <smiles>O=C(O)/C=C/C=C/[C@H]1[C@H]2[C@H](C=C[C@H]1C)C[C@](O)(C)C[C@@H]2C</smiles> is Tanzawaic acid E. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>O=C1N([C@]2(C(=O)O[C@@H]2C)[C@]([C@H]1C)(O)[C@@H](OC)C[C@H]([C@@H](O)/C=C/C=C/CNC(=O)C([C@H](O)/C(=C\C=C/C=C/CC=3OC=NC3)/C)(C)C)C)C</smiles> is 16-methyloxazolomycin. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C12=CC=C(C=C2OC[C@H]([C@H]1O)C3=C(C=C4C(=C3)OCO4)O)O</smiles> is A member of the class of hydroxyisoflavans that is isoflavan-4,7-diol which is substituted by a hydroxy group at the 2' position and by a methylenedioxy group at the 4'-5' positions (the R,R stereoisomer). It is also related to or classified as benzodioxoles, hydroxyisoflavans.
The molecule <smiles>CCOC(=O)Cn1c2ccccc2c2nc3cc4ccccc4cc3nc12</smiles> is (5,12,13-Triaza-indeno[1,2-b]anthracen-13-yl)-acetic acid ethylester. It is also related to or classified as ethyl ester . It is also related to or classified as organic heteropentacyclic compound.
The molecule <smiles>O=C1C2=C(O)C=C(OC)C(=C2[C@H]3O[C@@]4(C[C@H]3[C@H]1CO4)C)O</smiles> is Phomonaphthalenone A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C12=CC=C(C=C2OC[C@@H]([C@H]1O)C=3C(=CC(=CC3)OC)O)O</smiles> is A 7,2'-dihydroxy-4'-methoxyisoflavanol that has 3S,4R configuration. It is also related to or classified as 7,2'-dihydroxy-4'-methoxyisoflavanol .
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](O[C@@H](C)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A branched tetrasaccharide consisting of an alpha-L-Rha-(1->3)-alpha-L-Rha-(1->3)-beta-D-GlcNAc trisaccharide chain, to the central rhamnose residue is also linked alpha(1->4) a D-glucose residue. Derived from the Shigella liposaccharide O-antigen, it has antigenic properties. It has the role of antigen. It is also related to or classified as amino tetrasaccharide.
The molecule <smiles>S([C@@]12N(C(=O)[C@]3(SC)C[C@H]4[C@@H](N3C1=O)[C@@H](O)CCC4=O)[C@H]5[C@H](O)C=CC([C@@H]5C2)=O)C</smiles> is Penicibrocazine E. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[C@]12(N(C(=C(CS1)CSC3=NN=C(S3)C)C(=O)O)C([C@H]2NC(=O)CN4C=NN=N4)=O)[H]</smiles> is A first-generation cephalosporin compound having [(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl and (1H-tetrazol-1-ylacetyl)amino side-groups at positions 3 and 7 respectively. It has the role of antibacterial drug. It is a conjugate acid of cefazolin(1-). It is also related to or classified as cephalosporin . It is also related to or classified as tetrazoles, thiadiazoles, beta-lactam antibiotic allergen.
The molecule <smiles>[O-]C(NC(NC([O-])=O)=O)=O</smiles> is an organic anion resulting from the deprotonation of both of the carboxy groups of 1,3-dicarboxyurea. The major species at pH 7.3. It is also related to or classified as organic anion.
The molecule <smiles>S([C@]12N(O[C@H]3[C@H](O)C=CC=C3C1)C(=O)[C@]4(OC=5C(OC)=C(OC)C=CC5[C@H]4SC)N(C2=O)C)C</smiles> is Peniciadametizine A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=CC(=CC6C5C[C@@H]4CC3)CC=C(C)C)C)(CC[C@@]27O[C@@H]1C(O7)(C)C)C</smiles> is Paspalitrem A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>NC(NC(NC([O-])=O)=O)=O</smiles> is an organic anion resulting from the deprotonation of the carbamic acid group of 1-carboxybiuret. It is also related to or classified as organic anion.
The molecule <smiles>O=C1C2=C(OC(=C1)C3(OC3CC)C)C4=C(O)C5=C(C(OC(=O)C)CCC5=O)C=C4C=C2CC(=O)O</smiles> is Kapurimycin A2. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H](C)[C@@H](OC)[C@@H](O)[C@@H]4OC)[C@H](O)[C@H]3O)C(O)=O)[C@@H](O)[C@@H]2OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O</smiles> is A glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has the role of antigen. It is also related to or classified as glycopeptidolipid.
The molecule <smiles>O=C1C2=C(C3=C(NC4=C3C[C@@H]5CC[C@@]6([C@@]([C@@]45C)(CC[C@H]7[C@@]68OC8[C@H](OC(=O)CC)[C@H](O7)C(O)(C)C)C)O)C=C2)C[C@H]9[C@@H]1C(OC9(C)C)(C)C</smiles> is Lolitrem N 10-O-propionate. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1=C(C([O-])=O)C=CC(=C1)[N+]([O-])=O</smiles> is A member of the class of benzoates resulting from the deprotonation of the carboxy group of 4-nitrobenzoic acid. Its functional parent is benzoate. It is also related to or classified as benzoates.
The molecule <smiles>O=C1C(=O)C(=C(CC2=C(OC)C(=C(O)C=C2C)C)C(=C1C)O)C</smiles> is Pleosporallin E. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C1(=O)C(C)=C(C(=O)C2=CC=CC=C12)C/C=C(\C)/CCCC(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/CC/C=C(/CC/C=C(/COS([O-])(=O)=O)\C)\C)\C</smiles> is A member of the class of menaquinones that is menaquinone-9 in which the double bond that is second nearest to the naphthoquinone moiety has been dihydrogenated and one of the terminal methyl hydrogens has been replaced by a sulf group. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>O=C1C=C2[C@]([C@H](C(=C)C)C[C@@H]3[C@]2(O3)[C@]4([C@]1([C@@H](/C(=C\C(O)CC(C(=O)O)C)/C)C[C@H]4O)C)C)(CCC(=O)OC)C</smiles> is Elfvingic acid H Me ester. It is also related to or classified as triterpenoid .
The molecule <smiles>[Na+].[H][C@]12SCC(CSc3nnc(C)s3)=C(N1C(=O)[C@H]2NC(=O)Cn1cnnn1)C([O-])=O</smiles> is A cephalosporin organic sodium salt having [(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl and (1H-tetrazol-1-ylacetyl)amino side-groups. It is also related to or classified as organic sodium salt.
The molecule <smiles>O[C@H]1CCC[C@]2(CCC[C@@H](C\C=C\C#C)N2)[C@@H]1\C=C\C#C</smiles> is an azaspiro compound that is 1-azaspiro[5.5]undecane substituted by a hydroxy group at position 8, a but-1-en-3-yn-1-yl group at position 7 and a pent-3-en-1-yn-5-yl group at position 2 (the 2S,6R,7S,8S stereoisomer). It has the role of metabolite.  It is also related to or classified as secondary alcohol . It is also related to or classified as terminal acetylenic compound . It is also related to or classified as azaspiro compound.
The molecule <smiles>C([C@H](CCP(=O)(C)[O-])[NH3+])([O-])=O.[NH4+]</smiles> is an ammonium salt resulting from the formal reaction of equimolar amounts of glufosinate-P and ammonia. A glutamine synthetase inhibitor, used as a herbicide to control annual weeds and grasses. It has the role of EC 6.3.1.2 (glutamate--ammonia ligase) inhibitor. It has the role of herbicide. It has the role of agrochemical. It is also related to or classified as ammonium salt.
The molecule <smiles>O=C(O)CCCCCCCC(O)C(O)C(O)C#CC(O)CCCC</smiles> is Gallicynoic acid F. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>CCCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]1[C@@H](C)O[C@@H](O[C@H]2[C@@H](CC=O)C[C@@H](C)[C@@H](O)\C=C\C=C\C[C@@H](C)OC(=O)C[C@@H](O)[C@@H]2OC)[C@H](O)[C@H]1N(C)C</smiles> is Leucomycin A5. It is also related to or classified as macrolide . It is also related to or classified as butyrate ester .
The molecule <smiles>C([C@H](CCP(=O)(C)[O-])[NH3+])([O-])=O</smiles> is an organic anion resulting from the deprotonation of the phosphinic acid group of (2R)-glufosinate-P zwitterion. It is also related to or classified as phosphinothricin(1-) .
The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino disaccharide consisting of N-acetyl-alpha-D-galactosamine having an N-acetyl-D-galactosaminyl residue attached at the 4-position via a beta-linkage. Important epitope forming part of the O-polysaccharides of some Gram-negative bacteria. It has the role of epitope. It is also related to or classified as amino disaccharide.
The molecule <smiles>COc1cc2oc(=O)ccc2c(OC)c1OC</smiles> is A member of the class of coumarins that is coumarin substituted by methoxy groups at positions 5, 6 and 7. It has the role of metabolite. It has the role of antibacterial agent. Its functional parent is coumarin. It is also related to or classified as coumarins, aromatic ether.
The molecule <smiles>C1CCCC1</smiles> is A cycloalkane that consists of five carbons each bonded with two hydrogens above and below the plane. The parent of the class of cyclopentanes. It has the role of non-polar solvent.  It is also related to or classified as cycloalkane . It is also related to or classified as volatile organic compound, cyclopentanes.
The molecule <smiles>O=C1[C@H](OC(=O)C)[C@H](C(C)C)[C@@]2([C@H]1[C@H]3OCC4=C3[C@](CC[C@@H]4O)(C)CC2)C</smiles> is Guanacastepene E. It is also related to or classified as ketone . It is also related to or classified as carboxylic ester .
The molecule <smiles>O=C1C2=C(C(O)=C([C@@H]3O[C@H]([C@@H](N(C)C)CC3)C)C=C2)C(=O)C45C16OC67C(=O)C[C@@](O)(C)CC7(O[C@@H]8O[C@H]([C@@H](N(C)C)CC8)C)CC4O5</smiles> is Monacyclinone F.  It is also related to or classified as glycoside . It is also related to or classified as anthraquinone.
The molecule <smiles>OC(CC([O-])=O)c1ccccc1</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 3-hydroxy-3-phenylpropionic acid.  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as benzyl alcohols.
The molecule <smiles>CO[C@H]1[C@H](O)[C@H](NC(C)=O)[C@H](C)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1C(O)=O</smiles> is an amino disaccharide consisting of beta-D-glucopyranuronic acid having a 4-acetamido-4,6-dideoxy-2-O-methyl-alpha-L-galactopyranosyl attached at the 4-position. Its functional parent is beta-D-glucuronic acid. It is also related to or classified as amino disaccharide.
The molecule <smiles>OC(CC(O)=O)c1ccccc1</smiles> is A 3-hydroxy carboxylic acid that is 3-phenylpropionic acid in which one of the hydrogens beta to the carboxy group is replaced by a hydroxy group. Its functional parent is 3-phenylpropionic acid. It is a conjugate acid of 3-hydroxy-3-phenylpropionate. It is also related to or classified as monocarboxylic acid, 3-hydroxy carboxylic acid.
The molecule <smiles>C([C@@H](CCP(=O)(C)[O-])[NH3+])([O-])=O</smiles> is an organic anion resulting from the deprotonation of the phosphinic acid group of (2R)-glufosinate zwitterion. It is also related to or classified as phosphinothricin(1-) .
The molecule <smiles>C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O</smiles> is A branched amino pentasaccharide consisting of a tetrasaccharide chain of alpha-D-glucose, alpha-L-rhamnose, N-acetyl-beta-D-glucosamine and alpha-L-rhamnose residues linked sequentially (1->4), (1->3) and (1->2), to the non-reducing rhamnose residue of which is also linked (1->3) a further alpha-L-rhamnose residue. Derived from the Shigella liposaccharide O-antigen, it shows antigenic properties. It has the role of antigen. It is also related to or classified as amino pentasaccharide.
The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COC(=O)CCC(O)=O</smiles> is A derivative of succinic acid in which one of the carboxy groups is esterified by the C-21 hydroxy group of cortisol (hydrocortisone). Its functional parent is cortisol.  It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as hemisuccinate, dicarboxylic acid monoester.
The molecule <smiles>CC(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@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cyclohex-1-ene-1-carboxylic acid. It is a conjugate acid of cyclohex-1-ene-1-carbonyl-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>C([C@@H](CCP(=O)(C)O)[NH3+])([O-])=O</smiles> is an amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of (2R)-glufosinate. It is a conjugate acid of (2R)-glufosinate zwitterion(1-). It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>NC(CCn1c(=O)ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O)C(O)=O</smiles> is A derivative of uridine, bearing an additional 3-amino-3-carboxypropyl substituent at position 5 on the uracil ring. It is also related to or classified as uridines.
The molecule <smiles>CC(C)Cn1c2[nH]cnc2c(=O)n(C)c1=O</smiles> is 3-isobutyl-1-methyl-9H-xanthine. Its functional parent is 9H-xanthine. It is also related to or classified as 3-isobutyl-1-methylxanthine.
The molecule <smiles>O=CC=1C2=C(C=CC=C2)N(C1)C3OC(C(O)C(C3O)O)CO</smiles> is 1-(1-b-Glucopyranosyl)-1H-indole-3-carbaldehyde. It is also related to or classified as N-glycosyl compound . It is also related to or classified as indoles.
The molecule <smiles>C([C@H](CCP(=O)(C)O)[NH3+])([O-])=O</smiles> is an amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of glufosinate-P. It is a conjugate acid of glufosinate-P zwitterion(1-). It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>[H][C@]12SCC(CSc3nnc(C)s3)=C(N1C(=O)[C@H]2NC(=O)Cn1cnnn1)C([O-])=O</smiles> is A cephalosporin carboxylic acid anion having [(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl and (1H-tetrazol-1-ylacetyl)amino side-groups, formed by proton loss from the carboxy group of cefazolin. It is also related to or classified as cephalosporin carboxylic acid anion.
The molecule <smiles>O=C1OC(C2=CC[C@]3([C@](C2=C1)(C(=O)C)C[C@]4(C(=O)[C@]5([C@@]3(C(=O)O[C@H]5C)C4=C)O)C)C)(C)C</smiles> is Dhilirolide M. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H](C)[C@@H](NC(C)=O)[C@@H](O)[C@@H]4OC)[C@H](O)[C@H]3O)C(O)=O)[C@@H](O)[C@@H]2OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O</smiles> is A glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has the role of antigen. It is also related to or classified as glycopeptidolipid.
The molecule <smiles>O=C1C(C=2C(=O)C=C(O)C=3C2C=C4OC(C[C@@H](O)C)=CC(=C4C3O)O)=C5C(=C(O)C6=C(O)C=C(OC6=C5)CC(=O)C)C(=C1)O</smiles> is Hypochromin A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC(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@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1C=CCC=C1</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cyclohexa-2,5-diene-1-carboxylic acid. Its functional parent is coenzyme A. It is also related to or classified as acyl-CoA .