mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COc1cccc(c1)N=Nc1c(O)c2ccc(NC(=O)Nc3ccc4c(O)c(N=Nc5ccc6cc(ccc6c5)S(O)(=O)=O)c(cc4c3)S(O)(=O)=O)cc2cc1S(O)(=O)=O</smiles> is A naphthalenesulfonic acid that is the free acid form of the dye benzo scarlet 4BNS. The trisodium salt is a direct cotton dye that is also capable of hydrogen bonding to amyloid and giving a dark enough red colour to be useful in diagnostic histology. It is a conjugate acid of benzo scarlet 4BNS(3-). It is also related to or classified as azobenzenes . It is also related to or classified as naphthols, aromatic ether, naphthalenesulfonic acid, ureas, bis(azo) compound.
The molecule <smiles>[C@]12([C@]([C@]3([C@](CC1)([C@@]4(C(=CC(CC4)=O)C[C@H]3O)C)[H])[H])(CC[C@@]2([C@@H](CCC[C@@H](C)CO)C)[H])[H])C</smiles> is an oxysterol that is cholesterol which is substituted by an oxo group at position 3 and hydroxy groups at positions 7alpha and 26. It has R-configuration at position 25. It has the role of human metabolite. It is also related to or classified as 7alpha-hydroxy steroid .  It is also related to or classified as 3-oxo steroid . It is also related to or classified as 26-hydroxy steroid, cholestanoid.
The molecule <smiles>Cc1ccc(Nc2cc(C)c3nc4cc(C)c(N)cc4[n+](-c4ccc(C)cc4)c3c2)cc1</smiles> is an organic cation consisting of 1,8-dimethyl-3-(4-methylanilino)phenazine carrying additional 4-methylphenyl and amino substituents at positions 5 and 7 respectively. One of four components of mauvaine, a syntheteic violet-coloured dye. It has the role of histological dye. It is also related to or classified as organic cation, phenazines.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@@H](CC)O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-2-hydroxybutanoic acid. It is a conjugate acid of (R)-2-hydroxybutanoyl-CoA(4-). It is also related to or classified as 2-hydroxybutanoyl-CoA .
The molecule <smiles>Cc1ccc(Nc2ccc3nc4cc(C)c(N)cc4[n+](-c4ccccc4)c3c2)cc1</smiles> is an organic cation consisting of 7-(4-methylanilino)phenazine carrying additional methyl, amino and phenyl substituents at positions 2, 3 and 5 respectively. One of four components of mauvaine, a syntheteic violet-coloured dye. It has the role of histological dye. It is also related to or classified as organic cation, phenazines.
The molecule <smiles>OS(=O)(=O)c1ccc(Nc2ccc(cc2)C(=C2C=CC(C=C2)=Nc2ccc(cc2)S(O)(=O)=O)c2ccc(Nc3ccc(cc3)S(O)(=O)=O)cc2)cc1</smiles> is an arenesulfonic acid, the disodium salt of which is the histological dye 'methyl blue' (used for staining collagen in Masson's trichrome and Mallory's method for connective tissue). It is a conjugate acid of methyl blue(2-). It is also related to or classified as imine . It is also related to or classified as arenesulfonic acid, aromatic amine, secondary amino compound.
The molecule <smiles>[Na+].[Na+].[Na+].COc1cccc(c1)N=Nc1c(O)c2ccc(NC(=O)Nc3ccc4c(O)c(N=Nc5ccc6cc(ccc6c5)S([O-])(=O)=O)c(cc4c3)S([O-])(=O)=O)cc2cc1S([O-])(=O)=O</smiles> is an organic sodium salt that is the trisodium salt of 4-hydroxy-7-[({5-hydroxy-6-[(3-methoxyphenyl)diazenyl]-7-sulfonaphthalen-2-yl}carbamoyl)amino]-3-[(6-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid. A direct cotton dye that is also capable of hydrogen bonding to amyloid and giving a dark enough red colour to be useful in diagnostic histology. It has the role of histological dye. It is also related to or classified as organic sodium salt.
The molecule <smiles>CCOCCCO</smiles> is A hydroxyether that is propan-1-ol substituted by an ethoxy group at position 3. It has the role of metabolite. It is also related to or classified as propan-1-ols . It is also related to or classified as hydroxyether .
The molecule <smiles>CCCCCCCC(=O)OCCCCCC</smiles> is an octanoate ester obtained by the formal condensation of octanoic acid  with hexan-1-ol. It has the role of plant metabolite. Its functional parent is hexan-1-ol. It is also related to or classified as octanoate ester .
The molecule <smiles>[O-]C(=O)C[C@H](\C=C\C(=O)C([O-])=O)C([O-])=O</smiles> is A tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of (2R,3E)-5-oxopent-3-ene-1,2,5-tricarboxylic acid; major species at pH 7.3. It is also related to or classified as tricarboxylic acid trianion.
The molecule <smiles>OC(=O)C[C@H](\C=C\C(=O)C(O)=O)C(O)=O</smiles> is A tricarboxylic acid that is pent-3-ene-1,2,5-tricarboxylic acid carrying an oxo substituent at position 5 (the 2R,3E-stereoisomer). It is a conjugate acid of (2R,3E)-5-oxopent-3-ene-1,2,5-tricarboxylate. It is also related to or classified as tricarboxylic acid.
The molecule <smiles>Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)C3=NC(=O)NC(=O)C3N3CCC(C)(C)c(c1C)c23</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of prenyl-FMNH2; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>COc1cc(ccc1[N+]#N)[N+]([O-])=O</smiles> is the aromatic diazonium ion formed from diazotisation of 2-methoxy-4-nitroaniline. The 5-sulfonaphthalene-1-sulfonate salt is the biological stain 'fast red B'. It is also related to or classified as aromatic diazonium ion.
The molecule <smiles>COc1cc(ccc1[N+]#N)[N+]([O-])=O.OS(=O)(=O)c1cccc2c(cccc12)S([O-])(=O)=O</smiles> is an organosulfonate salt composed from 2-methoxy-4-nitrobenzene-1-diazonium and 5-sulfonaphthalene-1-sulfonate in a 1:1 ratio. Used for demostrating enterochromaffin in carcinoid tumours. It has the role of histological dye. It is also related to or classified as organosulfonate salt.
The molecule <smiles>Cc1ccc(Nc2ccc3nc4cc(C)c(N)cc4[n+](-c4ccc(C)cc4)c3c2)cc1</smiles> is an organic cation consisting of 7-(4-methylanilino)phenazine carrying additional methyl, amino and 4-methylphenyl substituents at positions 2, 3 and 5 respectively. One of four components of mauvaine, a syntheteic violet-coloured dye. It has the role of histological dye. It is also related to or classified as organic cation, phenazines.
The molecule <smiles>CC=[N+]=[N-]</smiles> is A diazo compound in which the diazo group is attached to an  ethylidene group. It has the role of metabolite. It is also related to or classified as diazo compound.
The molecule <smiles>CCCCCCCCOC(C)=O</smiles> is the acetate ester of octan-1-ol. It has the role of plant metabolite. Its functional parent is octan-1-ol. It is also related to or classified as acetate ester .
The molecule <smiles>CCCCCCCCOC=O</smiles> is A formate ester of  octan-1-ol. It has the role of metabolite. Its functional parent is octan-1-ol. It is also related to or classified as formate ester.
The molecule <smiles>C(CCCCCCC)CCCO</smiles> is A primary alcohol that is undecane substituted by a hydroxy group at position 1. It has the role of flavouring agent. It has the role of plant metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as undecanol.
The molecule <smiles>COC(=O)CCCCCCCCC=C</smiles> is A fatty acid methyl ester of 10-undecenoic acid. It has the role of metabolite. Its functional parent is 10-undecenoic acid. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>CCCCCCCCCCCC(=O)OC</smiles> is A fatty acid methyl ester of lauric acid. It has the role of metabolite. It is also related to or classified as fatty acid methyl ester . It is also related to or classified as dodecanoate ester .
The molecule <smiles>C(=C\C=C(\C(O)=O)/O)\CC(O)=O</smiles> is A dicarboxylic acid that is 2-hydroxyhepta-2,4-diene in which the two terminal methyl groups are replaced by carboxy groups (the 2Z,4Z-geoisomer). It is a conjugate acid of (2Z,4Z)-2-hydroxyhepta-2,4-dienedioate.   It is also related to or classified as enol . It is also related to or classified as polyunsaturated dicarboxylic acid, dicarboxylic fatty acid.
The molecule <smiles>Brc1ccc(cc1)C1CC1</smiles> is A member of the class of bromobenzenes that is bromobenzene substituted by a cyclopropyl group at position 4. It has the role of metabolite. It is also related to or classified as bromobenzenes, cyclopropanes.
The molecule <smiles>CC1SCCC1=O</smiles> is A member of the class of tetrahydrothiophenes that is thiolane substituted by a methyl group at position 2 and an oxo group at position 3 respectively. It has the role of metabolite. It has the role of flavouring agent. It is also related to or classified as cyclic ketone, tetrahydrothiophenes.
The molecule <smiles>CC(C)=CCCN</smiles> is an alkylamine that is pent-3-en-1-amine substituted by a methyl group ay position 4. It has the role of metabolite. It is also related to or classified as alkylamine . It is also related to or classified as olefinic compound.
The molecule <smiles>CC(=O)CC=C</smiles> is A methyl ketone that is pent-1-ene substituted by an oxo group at position 4. It has the role of metabolite. It is also related to or classified as methyl ketone, olefinic compound.
The molecule <smiles>Cc1ccc(Nc2cc(C)c3nc4cc(C)c(N)cc4[n+](-c4ccccc4)c3c2)cc1</smiles> is an organic cation consisting of 1,8-dimethyl-3-(4-methylanilino)phenazine carrying additional phenyl and amino substituents at positions 5 and 7 respectively. One of four components of mauvaine, a syntheteic violet-coloured dye. It has the role of histological dye. It is also related to or classified as organic cation, phenazines.
The molecule <smiles>CCCCCCCCCOC(C)=O</smiles> is the acetate ester of nonan-1-ol. It has the role of metabolite. Its functional parent is nonan-1-ol. It is also related to or classified as acetate ester .
The molecule <smiles>CCCCCCOC(C)=O</smiles> is the acetate ester of  hexan-1-ol. It has the role of metabolite. Its functional parent is hexan-1-ol. It is also related to or classified as acetate ester .
The molecule <smiles>C(=C\CC(C([O-])=O)=O)\CC([O-])=O</smiles> is A dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (4Z)-2-oxohept-4-enedioic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>CCCCCCCCC(=O)OCC</smiles> is A fatty acid ethyl ester of nonanoic acid. It has the role of metabolite. Its functional parent is nonanoic acid. It is also related to or classified as fatty acid ethyl ester .
The molecule <smiles>CCOC(=O)C(O)Cc1ccccc1</smiles> is A carboxylic ester obtained by the formal condensation of the carboxy group of 3-hydroxy-3-phenylpropionic acid with ethanol. It has the role of metabolite. Its functional parent is 3-hydroxy-3-phenylpropionic acid.  It is also related to or classified as carboxylic ester . It is also related to or classified as benzenes.
The molecule <smiles>CC(C)C(C)CC=C</smiles> is an alkene that is hex-1-ene substituted by methyl groups at positions 4 and 5 respectively. It has the role of metabolite. It is also related to or classified as alkene .
The molecule <smiles>C(=C\CC(C(O)=O)=O)\CC(O)=O</smiles> is an oxo dicarboxylic acid that is (4Z)-hept-4-enedioic acid substituted at position 2 by an oxo group. It is a conjugate acid of (4Z)-2-oxohept-4-enedioate. It is also related to or classified as dicarboxylic fatty acid, oxo dicarboxylic acid, olefinic compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A sialotriaosylceramide consisting of the pentasaccharide beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of a ceramide in which the acyl function on nitrogen is stearoyl. It is also related to or classified as beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer . It is also related to or classified as sialotriaosylceramide.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1NC(C)=O</smiles> is an amino tetrasaccharide consisting of alpha-D-galactose, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-beta-D-galactosamine residues connected in sequence by (1->3) linkages. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino tetrasaccharide.
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]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino octasaccharide consisting of a pentasaccharide chain of N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose and two further N-acetyl-beta-D-glucosamine residues linked sequentially (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is also linked (1->6) an N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl trisaccharide unit. It is also related to or classified as beta-D-GlcpNAc-(1->2)-[beta-D-GlcpNAc-(1->6)]-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc . It is also related to or classified as glucosamine oligosaccharide, amino octasaccharide.
The molecule <smiles>C(C[C@@H](CC(C(O)=O)=O)O)C(O)=O</smiles> is A 4-hydroxy-2-oxoheptanedioic acid that has S-configuration at position 4. It is a conjugate acid of (S)-4-hydroxy-2-oxoheptanedioate. It is also related to or classified as 4-hydroxy-2-oxoheptanedioic acid .
The molecule <smiles>CCCC=CC(=O)OCC</smiles> is A fatty acid ethyl ester of 2-hexenoic acid. It has the role of metabolite. Its functional parent is 2-hexenoic acid. It is also related to or classified as fatty acid ethyl ester .
The molecule <smiles>CCOC(=O)CCSC</smiles> is A carboxylic ester obtained by the formal condensation of the carboxy group of 3-(methylthio)propionic acid with ethanol. It has the role of plant metabolite. Its functional parent is 3-(methylthio)propionic acid. It is also related to or classified as carboxylic ester . It is also related to or classified as methyl sulfide .
The molecule <smiles>C(=C/C=C(/C([O-])=O)\O)/CC([O-])=O</smiles> is A dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 2-hydroxyhepta-2,4-diene-1,7-dioic acid; major species at pH 7.3. It is also related to or classified as polyunsaturated dicarboxylic acid dianion .
The molecule <smiles>CC(C)COC(=O)c1ccccc1</smiles> is A benzoate ester obtained by the formal condensation of benzoic acid with isobutanol. It has the role of metabolite. Its functional parent is benzoic acid. Its functional parent is isobutanol. It is also related to or classified as benzoate ester.
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino oligosaccharide that is a dodecasaccharide derivative in which two alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide chains are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-D-glucosamine branched tetrasaccharide. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>CC(=O)OCCCC=C</smiles> is an acetate ester of pent-4-en-1-ol. It has the role of metabolite. It is also related to or classified as acetate ester .
The molecule <smiles>C(C[C@@H](CC(C([O-])=O)=O)O)C([O-])=O</smiles> is A 4-hydroxy-2-oxoheptanedioate obtained by deprotonation of both carboxy groups of (S)-4-hydroxy-2-oxoheptanedioic acid; major species at pH 7.3. It is also related to or classified as 4-hydroxy-2-oxoheptanedioate .
The molecule <smiles>CCOC(=O)C1(CC=C)CC1</smiles> is A member of the class of cyclopropanes that is ethyl cyclopropanecarboxylate substituted by a prop-2-en-1-yl group at position 1. It has the role of metabolite. It is also related to or classified as carboxylic ester . It is also related to or classified as cyclopropanes.
The molecule <smiles>CCC(CC)CC=C</smiles> is an alkene that is 1-hexene substituted by an ethyl group at position 4. It has the role of metabolite. It is also related to or classified as alkene .
The molecule <smiles>CC(C)CCOC(=O)C(C)O</smiles> is A carboxylic ester obtained by the formal condensation of the carboxy group of 2-hydroxypropanoic acid  with the hydroxy group of isoamylol. It has the role of metabolite. Its functional parent is isoamylol. Its functional parent is 2-hydroxypropanoic acid. It is also related to or classified as carboxylic ester .
The molecule <smiles>CC1=C(CC#C)C(=O)C[C@@H]1OC(=O)[C@@H]1[C@@H](C=C(Cl)Cl)C1(C)C</smiles> is A carboxylic ester obtained by formal condensation between the carboxy group of (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid and the hydroxy group of (4S)-4-hydroxy-3-methyl-2-(prop-2-yn-1-yl)cyclopent-2-en-1-one. It has the role of agrochemical. It has the role of pyrethroid ester insecticide. It is also related to or classified as organochlorine compound .   It is also related to or classified as enone . It is also related to or classified as terminal acetylenic compound . It is also related to or classified as cyclic ketone, cyclopropanecarboxylate ester.
The molecule <smiles>CC(CCCC(C)(C)O)C=C</smiles> is A monoterpenoid that is oct-7-en-2-ol substituted by methyl groups at positions 2 and 6 respectively. It has the role of metabolite. It has the role of fragrance.  It is also related to or classified as tertiary alcohol . It is also related to or classified as monoterpenoid.
The molecule <smiles>CCOC(C)C(C)=O</smiles> is A methyl ketone that is butan-2-one substituted by an ethoxy group at position 3. It has the role of metabolite. It is also related to or classified as ether . It is also related to or classified as methyl ketone.
The molecule <smiles>CCCCCCCCCCCCCCI</smiles> is an organoiodine compound that is tetradecane substituted by an iodo group at position 1. It has the role of metabolite. It is also related to or classified as organoiodine compound .
The molecule <smiles>C1[C@@]2([C@@]([C@@]3(C(C[C@@H](OS([O-])(=O)=O)CC3)=C1)C)(CC[C@]4([C@]2(C[C@H](C4=O)O)[H])C)[H])[H]</smiles> is A steroid sulfate oxoanion that is the conjugate base of 16alpha-hydroxydehydroepiandrosterone 3-sulfate, arising from deprotonation of the sulfate OH group; major species at pH 7.3. It is also related to or classified as androstane conjugate, steroid sulfate oxoanion.
The molecule <smiles>CCCCCCCC(=O)OCCC(C)C</smiles> is A fatty acid ester obtained by the formal condensation of isoamylol with caprylic acid. It has the role of metabolite. Its functional parent is isoamylol. Its functional parent is octanoic acid. It is also related to or classified as fatty acid ester .
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino oligosaccharide that is a tetradecasaccharide derivative in which two alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl branched pentasaccharide units are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-D-glucosamine branched tetrasaccharide. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>CC(C)(O)CCCC(=C)C=C</smiles> is A monoterpenoid that is oct-7-en-2-ol substituted by a methyl group at position 2 and a methylidene group at position 6 respectively. It has the role of fragrance. It has the role of plant metabolite.  It is also related to or classified as tertiary alcohol . It is also related to or classified as monoterpenoid.
The molecule <smiles>C\C=C\C(C)C(C)=C</smiles> is an alkadiene that is hexa-1,4-diene substituted by methyl groups at positions 2 and 3 respectively. It has the role of metabolite. It is also related to or classified as alkadiene .
The molecule <smiles>Nc1nnnn1N</smiles> is A member of the class of tetrazoles that is 1H-tetrazole substituted by amino groups at positions 1 and 5 respectively. It has the role of metabolite. It is also related to or classified as aromatic amine, tetrazoles.
The molecule <smiles>CC(OC(C)=O)C=O</smiles> is an aldehyde that is propanal substituted by an acetoxy group at position 2. It has the role of metabolite. It is also related to or classified as aldehyde . It is also related to or classified as acetate ester .
The molecule <smiles>CCCCCCCCCCC(=O)OC</smiles> is A fatty acid methyl ester of undecanoic acid. It has the role of metabolite. Its functional parent is undecanoic acid. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>CCCCCCCCCC#C</smiles> is A terminal acetylenic compound that is undecane carrying a triple bond at position 1. It has the role of metabolite. It is also related to or classified as alkyne . It is also related to or classified as terminal acetylenic compound .
The molecule <smiles>CC(C)CCOC(=O)C(C)C</smiles> is A fatty acid ester obtained by the formal condensation of isoamylol with  isobutyric acid. It has the role of metabolite. Its functional parent is isoamylol. Its functional parent is isobutyric acid. It is also related to or classified as fatty acid ester .
The molecule <smiles>Cc1cc(ccc1NC(=O)c1cccc(Cl)c1C(=O)NC(C)(C)C#N)C(F)(C(F)(F)F)C(F)(F)F</smiles> is A dicarboxylic acid diamide obtained by formal condensation of the two carboxy groups of 2-chlorophthalic acid with the amino groups of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylaniline and 2-amino-2-methylpropanenitrile. It has the role of insecticide. It has the role of agrochemical. Its functional parent is phthalic acid. It is also related to or classified as nitrile .  It is also related to or classified as organofluorine compound . It is also related to or classified as dicarboxylic acid diamide, aromatic amide, monochlorobenzenes.