mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CNC(=O)ON=C(SC)C(=O)N(C)C</smiles> is oxamyl. It has the role of acaricide. It has the role of agrochemical. It has the role of antinematodal drug. It has the role of carbamate insecticide. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. Its functional parent is methylcarbamic acid. It is also related to or classified as carbamate ester.
The molecule <smiles>[H][C@@]12C\C=C(C)/[C@@]3([H])C[C@@]4(C)CC[C@H](C(C)C)[C@]4([H])C[C@]3([H])\C(C)=C1\CC[C@H]2C</smiles> is A sesterterpene that is produced by a fungal chimeric terpene synthase, PTTS010. It has the role of fungal metabolite.  It is also related to or classified as sesterterpene . It is also related to or classified as carbotetracyclic compound, polycyclic olefin.
The molecule <smiles>C[C@H]1CCC[C@@H](C)CC[C@H](CC1)C(C)C</smiles> is the fundamental parent of a class of sesquiterpenes with a structure based upon a cyclodecane ring substituted with an isopropyl and two methyl groups. It is also related to or classified as sesquiterpene . It is also related to or classified as terpenoid fundamental parent.
The molecule <smiles>[C@@H]1(CC/C(/C)=C/COP(OP(=O)(O)O)(=O)O)[C@](CC[C@]2([C@@]1(C)CCCC2(C)C)[H])(O)C</smiles> is A diterpenyl phosphate that is the O-diphospho derivative of ent-copal-8-ol. It is a conjugate acid of ent-copal-8-ol diphosphate(3-). It is also related to or classified as labdane diterpenoid, diterpenyl phosphate.
The molecule <smiles>CC1CCCC(C)C2CC(C)(C)C2CC1</smiles> is caryophyllane. It is also related to or classified as sesquiterpene . It is also related to or classified as terpenoid fundamental parent.
The molecule <smiles>[H][C@@]1(CCCCCCCCCC(C)C)CC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1</smiles> is A cyclodepsipeptide that is N-[(3R)-3-hydroxy-13-methyltetradecanoyl]-L-alpha-glutamyl-L-leucyl-D-leucyl-L-valyl-L-alpha-aspartyl-D-leucyl-L-leucine in which the C-terminal carboxy group has been lactonised by condensation with the alcoholic hydroxy group. It has the role of antiviral agent. It has the role of metabolite. It has the role of antibacterial agent. It has the role of surfactant. It has the role of antineoplastic agent. It has the role of antifungal agent. It has the role of platelet aggregation inhibitor.  It is also related to or classified as cyclodepsipeptide . It is also related to or classified as lipopeptide antibiotic, macrocyclic lactone.
The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CC(CC)C</smiles> is an alkylglucosinolate that is the conjugate base of 2-methylbutylglucosinolic acid. It is also related to or classified as alkylglucosinolate.
The molecule <smiles>C(=O)([C@@H](N)C)N[C@H](C(NCC(N[C@H](C(N[C@H](C(N[C@H](C(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)=O)CC=1C=CC=CC1)=O)CC=2C=CC=CC2)=O)CC=3C=4C=CC=CC4NC3)=O)CC=5C=CC(=CC5)O)=O)CCCNC(=N)N)=O)CC=6C=CC=CC6)=O)CO)=O)CO)=O)CC=7C=CC(=CC7)O)=O)=O)CCCNC(=N)N</smiles> is an oligopeptide composed of L-alanine, L-arginine, glycine, L-tyrosine, L-serine, L-serine, L-phenylalanine, L-arginine, L-tyrosine, L-trytophan, L-phenylalanine and L-phenylalanine joined in sequence by peptide linkages. It is also related to or classified as oligopeptide .
The molecule <smiles>O1C(=O)C=2[C@]3([C@@H]([C@H](C=C4C3(OC([C@@]4(CC2C1=O)CC(=O)[O-])=O)O)CCCCC/C=C/C)C[C@@H](C(CC/C=C/C)=O)O)[H]</smiles> is 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 furans, cyclic dicarboxylic anhydride.
The molecule <smiles>[H][C@@]12CC\C(C)=C\CC\C(C)=C1\C[C@@]1(C)CCC(C)(C)[C@@]21[H]</smiles> is A tricyclic diterpene that was initially produced by a chimeric terpene synthase gene found in the fungus Emericella variecolor which was heterologously expressed in Aspergillus oryzae. It has the role of Aspergillus metabolite. It is also related to or classified as diterpene . It is also related to or classified as polycyclic olefin, carbotricyclic compound.
The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A UDP-amino sugar having N-acetyl-D-mannosamine as the amino sugar component. It is a conjugate acid of UDP-N-acetyl-D-mannosamine(2-). It is also related to or classified as UDP-amino sugar.
The molecule <smiles>[H][C@]12C[C@@](C)(CC\C=C(/C)CCC=C(C)C)[C@]1([H])CC\C(C)=C\CCC2=C</smiles> is A sesterterpene that is produced by a fungal chimeric terpene synthase, PTTS051. It has the role of fungal metabolite. It has the role of Aspergillus metabolite. It is also related to or classified as sesterterpene . It is also related to or classified as polycyclic olefin, carbobicyclic compound.
The molecule <smiles>NC(=O)C1=CN=CC=C1C(F)(F)F</smiles> is A pyridinecarboxamide that is nicotinamide substituted by a trifluoromethyl group at position 4. It is a metabolite of flonicamid. It has the role of insecticide. Its functional parent is nicotinamide. It is also related to or classified as primary carboxamide .  It is also related to or classified as organofluorine compound . It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>OC[C@@H]1CC=C([O-])C(=O)[C@H]1O</smiles> is conjugate base of 5D-(5/6)-2,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one arising from selective deprotonation of the 2-hydroxy group; major species at pH 7.3. It is also related to or classified as organic anion.
The molecule <smiles>C(=O)([C@@H](N)C)N[C@H](C(NCC(N[C@H](C(N[C@H](C(N[C@H](C(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)=O)CC=1C=CC=CC1)=O)CC=2C=CC=CC2)=O)CC=3C=4C=CC=CC4NC3)=O)CC=5C=CC(=CC5)O)=O)C(CC)C)=O)CC=6C=CC=CC6)=O)CO)=O)CO)=O)CC=7C=CC(=CC7)O)=O)=O)CCCNC(=N)N</smiles> is an oligopeptide composed of L-alanine, L-arginine, glycine, L-tyrosine, L-serine, L-serine, L-phenylalanine, L-isoleucine, L-tyrosine, L-trytophan, L-phenylalanine and L-phenylalanine joined in sequence by peptide linkages. It is also related to or classified as oligopeptide .
The molecule <smiles>CN(C)C=Nc1cccc(O)c1</smiles> is N'-(3-hydroxyphenyl)-N,N-dimethylformamidine. Its functional parent is formamidine. It is also related to or classified as phenols . It is also related to or classified as formamidines .
The molecule <smiles>Cc1ncc(CO)c(C(O)=O)c1O</smiles> is A methylpyridine that is 2-methylpyridine substituted by a hydroxy group at C-3, a carboxy group at C-4, and a hydroxymethyl group at C-5. It is the catabolic product of vitamin B6 and is excreted in the urine. It has the role of mouse metabolite. It has the role of human urinary metabolite. Its functional parent is isonicotinic acid. It is a conjugate acid of 4-pyridoxate. It is also related to or classified as methylpyridines, vitamin B6, monohydroxypyridine, hydroxymethylpyridine.
The molecule <smiles>CN(C)C(O)=O</smiles> is an amino acid consisting of carbamic acid having two methyl substituents both attached to the nitrogen. Its functional parent is carbamic acid. It is also related to or classified as amino acid.
The molecule <smiles>C1=C(C[C@@H](C=C1)N)C(O)=O</smiles> is the (S)-enantiomer of gabaculine. It has the role of EC 2.6.1.19 (4-aminobutyrate--2-oxoglutarate transaminase) inhibitor. It has the role of bacterial metabolite. It is also related to or classified as 5-aminocyclohexa-1,3-diene-1-carboxylic acid .
The molecule <smiles>C(=O)([C@@H](N)C)N[C@H](C(NCC(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(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)O)CC=1C=CC=CC1)CC(=O)O)=O)CC=2C=CC=CC2)=O)CC=3C=CC=CC3)=O)CC=4C=5C=CC=CC5NC4)=O)CC=6C=CC(=CC6)O)=O)C(CC)C)=O)CC=7C=CC=CC7)=O)CO)=O)CO)=O)CC=8C=CC(=CC8)O)=O)=O)CCCNC(=N)N</smiles> is an oligopeptide composed of L-alanine, L-arginine, glycine, L-tyrosine, L-serine, L-serine, L-phenylalanine, L-isoleucine, L-tyrosine, L-trytophan, L-phenylalanine, L-phenylalanine, L-aspartic acid and L-phenylalanine joined in sequence by peptide linkages. It is also related to or classified as oligopeptide .
The molecule <smiles>OC(=O)C1=C(O)C=C(O)C=C1</smiles> is A dihydroxybenzoic acid that is benzoic acid substituted by hydroxy groups at positions 2 and 4. It has the role of flavouring agent. It has the role of plant metabolite. It has the role of human urinary metabolite. It is a conjugate acid of 2,4-dihydroxybenzoate. It is also related to or classified as dihydroxybenzoic acid, monocarboxylic acid, resorcinols.
The molecule <smiles>O1C(=O)C=2[C@]3([C@@H]([C@H](C=C4C3(OC([C@@]4(CC2C1=O)CC(=O)[O-])=O)O)CCCCC/C=C/C)CCCCC/C=C/C)[H]</smiles> is 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 furans, cyclic dicarboxylic anhydride.
The molecule <smiles>[H][C@]12[C@@H]3CC[C@@]4(C)[C@H](O)CC[C@H](C)[C@@]34C[C@@]1(C)CCC2(C)C</smiles> is A diterpenoid that is produced by the fungal chimeric terpene synthases, PTTS087 and PTTS136. It has the role of Penicillium metabolite.  It is also related to or classified as diterpenoid . It is also related to or classified as secondary alcohol . It is also related to or classified as carbotetracyclic compound.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@H](CC[C@@]34C)[C@](C)(CCC=C(C)C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]23)[C@H](O)[C@H](O)[C@H]1O</smiles> is A ginsenoside found in Panax ginseng that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 6 and 20 have been converted to the corresponding alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside and beta-D-glucopyranoside respectively, and in which a double bond has been introduced at the 24-25 position. It has the role of antioxidant. It has the role of antineoplastic agent. It has the role of neuroprotective agent. It has the role of anti-inflammatory agent. It has the role of nephroprotective agent. It has the role of plant metabolite. It is also related to or classified as 3beta-hydroxy-4,4-dimethylsteroid . It is also related to or classified as beta-D-glucoside .     It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as tetracyclic triterpenoid, 12beta-hydroxy steroid, disaccharide derivative, ginsenoside.
The molecule <smiles>C(=O)(CN)N[C@H](C(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)O)CC=1C=CC(=CC1)O)=O)CC2=CNC=N2)=O)CO)=O)C(O)C)=O)C(CC)C)=O)CO)=O)CC=3C=CC(=CC3)O</smiles> is an oligopeptide composed of glycine, L-tyrosine, L-serine, L-isoleucine, L-threonine, L-serine, L-histidine and L-tyrosine joined in sequence by peptide linkages. It is also related to or classified as oligopeptide .
The molecule <smiles>[3H]Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O</smiles> is A tritiated thymidine having the tritium label on the methyl group of the nucleobase. Its functional parent is thymidine. It is also related to or classified as tritiated thymidine.
The molecule <smiles>COc1nccnc1NS(=O)(=O)c1ccc(N)cc1</smiles> is sulfamethopyrazine.   It is also related to or classified as sulfonamide . It is also related to or classified as pyrazines, sulfonamide antibiotic.
The molecule <smiles>CCCCCCCCCC(O)CCC</smiles> is A secondary alcohol that is tridecane substituted by a hydroxy group at position 4. It has the role of volatile oil component. 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 tridecanol.
The molecule <smiles>Nc1c(ncn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](CC([O-])=O)C([O-])=O</smiles> is an organophosphate oxoanion that is the tetraanionic form of SAICAR. It is the major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C(=O)([C@@H](N)CC(=O)O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](CC)C)CCCCN</smiles> is Asp-Lys-Ile. Its functional parent is L-aspartic acid. Its functional parent is L-isoleucine. Its functional parent is L-lysine. It is also related to or classified as tripeptide .
The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)OS(=O)(=O)[O-])[H])[H])(CC[C@@]4([C@@H](CCC(NCCS(=O)(=O)[O-])=O)C)[H])[H])C)O)[H])C</smiles> is 3alpha-sulfotaurodeoxycholate(2-). It is also related to or classified as bile acid sulfate conjugate, bile acid taurine conjugate.
The molecule <smiles>[H][C@@]12CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C[C@@]1(C)CC[C@@H]2C(C)=C</smiles> is A sesterterpene that is produced by the fungal chimeric terpene synthase, PTTS125. It has the role of fungal metabolite. It is also related to or classified as sesterterpene . It is also related to or classified as polycyclic olefin, carbobicyclic compound.
The molecule <smiles>CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)N(C)S(C)(=O)=O</smiles> is A dihydroxy monocarboxylic acid that is (6E)-7-{4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-(propan-2-yl)pyrimidin-5-yl} hept-6-enoic acid carrying two hydroxy substituents at positions 3 and 5 (the 3R,5S-diastereomer). It has the role of antilipemic drug. It has the role of xenobiotic. It has the role of CETP inhibitor. It has the role of anti-inflammatory agent. It has the role of cardioprotective agent. It has the role of environmental contaminant. Its functional parent is hept-6-enoic acid. It is a conjugate acid of rosuvastatin(1-). It is also related to or classified as sulfonamide .   It is also related to or classified as monofluorobenzenes . It is also related to or classified as dihydroxy monocarboxylic acid, pyrimidines, statin (synthetic).
The molecule <smiles>O(C1[C@@H](O)[C@H](O)CO[C@H]1OC2=C(O)C(O)=C3C(OC(=CC3=O)C4=CC(O)=C(O)C=C4)=C2)[C@@H]5OC[C@@H](O)[C@H](O)C5O</smiles> is 6-Hydroxyluteolin 7-xylosyl-(1->2)-xyloside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O1[C@@]([C@H]([C@@H]([C@H]1CO)O)O)(CNCCCC(O)=O)O</smiles> is 1-[(3-carboxypropyl)amino]-1-deoxy-beta-D-fructofuranose. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>OC(=O)CC(S)C(O)=O</smiles> is thiomalic acid. Its functional parent is succinic acid. It is a conjugate acid of thiomalate(1-). It is also related to or classified as C4-dicarboxylic acid.
The molecule <smiles>CC1=CC=C(CO)C(C)=C1</smiles> is A methylbenzyl alcohol that is benzyl alcohol substituted by methyl groups at positions 2 and 4. It has the role of xenobiotic metabolite. It has the role of rat metabolite.  It is also related to or classified as aromatic primary alcohol . It is also related to or classified as methylbenzyl alcohol.
The molecule <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]5[C@@H](CO)O[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]6CO)[C@@H](O)[C@H]5O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)[C@@H]4O)O[C@@H]3CO)[C@@H](O)[C@H]2O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A branched octasaccharide consisting of beta-D-glucosyl, beta-D-mannosyl, alpha-D-glucosyl, beta-D-glucosyl, beta-D-mannosyl and beta-D-glucosyl residues linked sequentially (1->4), (1->4), (1->3), (1->4) and (1->4), with both mannosyl residues also having linked (1->3) to them alpha-D-glucuronosyl residues. It has the role of antigen. It is also related to or classified as alpha-D-glucoside . It is also related to or classified as octasaccharide.
The molecule <smiles>[N-]=C=[N-]</smiles> is an organic nitrogen anion formed from cyanamide by loss of its two protons. It is also related to or classified as organic nitrogen anion.
The molecule <smiles>C(N1[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)CCC1)([C@@H](N)CC=2C=CC=CC2)=O</smiles> is Phe-Pro-Thr. Its functional parent is L-threonine. Its functional parent is L-proline. Its functional parent is L-phenylalanine. It is also related to or classified as tripeptide .
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](OC[C@H](N)C(O)=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A non-proteinogenic L-alpha-amino acid that is N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosamine linked via an alpha glycosidic bond to the O at position 3 of L-serine. It is also related to or classified as non-proteinogenic L-alpha-amino acid, L-serine derivative.
The molecule <smiles>[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\C=C\CCCCCCCCCCC)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a tetradec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has the role of antimicrobial agent. It is also related to or classified as nucleoside .
The molecule <smiles>[H][C@@]1(CCCCCCCCCCC(C)C)CC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1</smiles> is A cyclodepsipeptide that is N-[(3R)-3-hydroxy-14-methylpentadecanoyl]-L-alpha-glutamyl-L-leucyl-D-leucyl-L-valyl-L-alpha-aspartyl-D-leucyl-L-leucine in which the C-terminal carboxy group has been lactonised by condensation with the alcoholic hydroxy group. It has the role of antiviral agent. It has the role of metabolite. It has the role of antibacterial agent. It has the role of surfactant. It has the role of antineoplastic agent. It has the role of antifungal agent.  It is also related to or classified as cyclodepsipeptide . It is also related to or classified as lipopeptide antibiotic, macrocyclic lactone.
The molecule <smiles>COc1ccc2c(c1)[nH]c1c(C)nccc21</smiles> is A harmala alkaloid in which the harman skeleton is methoxy-substituted at C-7. It has the role of metabolite. It has the role of EC 1.4.3.4 (monoamine oxidase) inhibitor. It has the role of anti-HIV agent. It is also related to or classified as harmala alkaloid.
The molecule <smiles>C(CCCCCC(=O)O)C/C=C/CC(/C=C(/C=C/CCO)\O)=O</smiles> is (9E,13Z,15E)-14,18-dihydroxy-12-oxooctadeca-9,13,15-trienoic acid. It is also related to or classified as hydroxy fatty acid, octadecatrienoic acid.
The molecule <smiles>O(C1=CC(O)=C(O)C(=C1)CCCCC)C</smiles> is 4-methoxy-6-pentyl-1,2-dihydroxybenzene. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>[H][C@@]12CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C[C@@]1(C)CC[C@H]2C(C)=C</smiles> is A sesterterpene that is produced by the fungal chimeric terpene synthase, PTTS125. It has the role of fungal metabolite. It is also related to or classified as sesterterpene . It is also related to or classified as polycyclic olefin, carbobicyclic compound.
The molecule <smiles>C1=C([C@@H](C(C[C@H]1O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C(=O)[H])\C)/C)/C)C</smiles> is (3R,6R)-3-hydroxy-10'-apo-alpha-carotenal. It is also related to or classified as enal . It is also related to or classified as apo carotenoid.
The molecule <smiles>OC(CCCCCCCC(O)=O)/C=C/C=C/C=C/C(=O)CC</smiles> is (10E,12E,14E)-9-hydroxy-16-oxo-10,12,14-octadecatrienoic acid. It is also related to or classified as hydroxy fatty acid, octadecatrienoic acid, hydroxy monocarboxylic acid.
The molecule <smiles>O1C2C(C3(C(C4C(CC3)C5(C(=CC4)C=CCC5)C)C2)C)C(C16NCC(CC6)C)C</smiles> is Solasodiene. It is also related to or classified as steroid . It is also related to or classified as azaspiro compound, oxaspiro compound.
The molecule <smiles>[H][C@@]1(CCCCCCCCC(C)C)CC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1</smiles> is A cyclodepsipeptide that is N-[(3R)-3-hydroxy-12-methyltridecanoyl]-L-alpha-glutamyl-L-leucyl-D-leucyl-L-valyl-L-alpha-aspartyl-D-leucyl-L-leucine in which the C-terminal carboxy group has been lactonised by condensation with the alcoholic hydroxy group. It has the role of antiviral agent. It has the role of metabolite. It has the role of antibacterial agent. It has the role of surfactant. It has the role of antineoplastic agent. It has the role of antifungal agent.  It is also related to or classified as cyclodepsipeptide . It is also related to or classified as lipopeptide antibiotic, macrocyclic lactone.
The molecule <smiles>[H]C12N(C)C([H])(CC1)C(C(=O)NCCCCCC(=O)O)C(OC(=O)C=3C=CC=CC3)C2</smiles> is an azabicycloalkane that is cocaine in which the methoxycarbonyl group at position 2R is replaced by a 6-aminocarbonylhexanoic acid group.  It is a cocaine analog that is used as a hapten for the development of an anti-cocaine vaccine. It has the role of hapten. It is also related to or classified as secondary carboxamide . It is also related to or classified as monocarboxylic acid, benzoate ester, azabicycloalkane, tertiary amino compound.
The molecule <smiles>CC(OC(C)=O)C(\C)=C\C1C(C)=CCCC1(C)C</smiles> is an acetate ester resulting from the formal condensation of the carboxy group of acetic acid with the hydroxy group of 3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol. It is used a flavoring agent. It has the role of flavouring agent. It has the role of plant metabolite. It has the role of human metabolite.  It is also related to or classified as acetate ester . It is also related to or classified as sesquiterpenoid, olefinic compound.
The molecule <smiles>C1C(=C(C(C[C@@H]1O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C(=O)[H])\C)/C)/C)C</smiles> is (3R)-3-hydroxy-10'-apo-beta-carotenal. It is also related to or classified as enal . It is also related to or classified as apo carotenoid.
The molecule <smiles>CCCCOc1c(OCCCC)c(=O)c1=O</smiles> is A cyclic ketone and diether that is a dibutyl ether derivative of squaric acid. It has the role of immunological adjuvant. It has the role of allergen. Its functional parent is squaric acid. It is also related to or classified as cyclic ketone, diether.
The molecule <smiles>S(OC/C(/C)=C/C(O)=O)(O)(=O)=O</smiles> is 3-methyl-4-(sulfooxy)but-2-enoic acid. It is also related to or classified as alkyl sulfate, fatty acid derivative.
The molecule <smiles>[H][C@@]1(OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> is dianion of ADP-D-glycero-D-manno-heptose; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>[C@@]12([C@@]([C@@]3(C(C[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)CC3)=CC1)C)(CC[C@@]5(C)[C@@]2([H])CC[C@@]5([C@@H](CC[C@H](C(C)C)C)C)[H])[H])[H]</smiles> is A sterol 3-beta-D-glucoside resulting from the formal condensation of the hydroxy group of campesterol with beta-D-glucopyranose. Found in cloves, common wheat, and peaches. Its functional parent is campesterol. It is also related to or classified as sterol 3-beta-D-glucoside . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>CC1=CC(F)=C(C=C1SCC(F)(F)F)C1=C(F)C=C(C)C(SCC(F)(F)F)=C1</smiles> is A biphenyl that is 1,1'-biphenyl substituted by fluoro, fluoro, methyl, methyl, (2,2,2-trifluoroethyl)sulfanediyl, and (2,2,2-trifluoroethyl)sulfanediyl groups at positions 2, 2', 4, 4', 5, and 5', respectively. It is used as an acaricide. It has the role of acaricide.   It is also related to or classified as monofluorobenzenes . It is also related to or classified as biphenyls, aryl sulfide.
The molecule <smiles>CC(C)=C1CC=2C(C)CCC2C(C)CC1=O</smiles> is Calamusenone. It is also related to or classified as diterpenoid . It is also related to or classified as sesquiterpenoid.
The molecule <smiles>O1[C@@]2(OC(C)(C)[C@H]([C@H]2O)C)[C@H]([C@@H]3[C@@]4([C@@]1(C5=C(C(=C(O)C=C5)C)C=C4)CC3)C)C</smiles> is Blazeispirol D. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.