mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[C@@]12([C@@H](CC[C@@]([C@@]1([C@H](CC2)C=C(C)C)[H])(O)C)O)C</smiles> is A sesquiterpenoid that is perhydroindane which is substituted by a (2-methylprop-1-en-1-yl) group at position 1, methyl groups at positions 3a and 7, and hydroxy groups at positions 4 and 7 (the 1R,3aR,4R,7S,7aR stereoisomer). It has the role of plant metabolite. It is also related to or classified as diol .  It is also related to or classified as tertiary alcohol . It is also related to or classified as secondary alcohol . It is also related to or classified as sesquiterpenoid, carbobicyclic compound, olefinic compound.
The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC)C=C([C@H]3OC=4C(C(=O)C3)=C(O)C=C(OC)C4)C=C2)CO)[C@@H]5OCC(O)([C@@H]5O)CO</smiles> is (2S)-5,4'-Dihydroxy-7,3'-dimethoxyflavanone 4'-apiosyl-(1->2)-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[As](O)(O)=O</smiles> is methylarsonic acid. It is a conjugate acid of methylarsonate(1-). It is also related to or classified as organoarsonic acid, arsonic acids, one-carbon compound.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O[C@@H]2[C@H](OC([C@@H]([C@H]2OC3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)NC(=O)C)O[C@H]([C@H](CO)NC(=O)C)[C@H]([C@@H](CO)O)O)CO)CO)O)O</smiles> is an amino tetrasaccharide consisting of a D-GalNAc-(1->3)-[D-GalNAc-(1->4)]-D-GalNAc moiety attached to N-acetyl-D-galactosaminitol via a (1->3)-linkage. It has a role as a carbohydrate allergen.
The molecule <smiles>OC(C(=CC1=CC(=C(O)C(=C1)O)OC)[H])=O</smiles> is ferulic acid in which the ring hydrogen at position 5 is substituted by a hydroxy group. It is a conjugate acid of 5-hydroxyferulate. It is also related to or classified as hydroxycinnamic acid, methoxycinnamic acid.
The molecule <smiles>C1C[C@H]([C@]2([C@]3([C@H]1C)CC[C@@]([C@]23[H])(O)C)[H])C(C)C</smiles> is A sesquiterpenoid consisting of octahydro-1H-cyclopenta[1,3]cyclopropa[1,2]benzen-3-ol carrying two additional methyl substituents at positions 3 and 7 as well as an isopropyl substituent at position 4 (the 3S,3aR,3bR,4S,7S,7aR diastereomer).  It is also related to or classified as tertiary alcohol . It is also related to or classified as sesquiterpenoid, carbotricyclic compound.
The molecule <smiles>Oc1ccc(cc1O)-c1[o+]c2cc(O)c(O)c(O)c2cc1O</smiles> is an anthocyanidin cation that is cyanidin substituted by a hydroxy group at position 6. Its functional parent is cyanidin cation. It is also related to or classified as 5-hydroxyanthocyanidin .
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)CC(C)(O)C(O)=O</smiles> is an acyl-CoA having citramalyl as the S-acyl group. Its functional parent is coenzyme A. It is a conjugate acid of citramalyl-CoA(5-). It is also related to or classified as 3-hydroxy fatty acyl-CoA .
The molecule <smiles>CCCCC\C=C/C\C=C/CC(O)\C=C\C=C/CCCC(O)=O</smiles> is an HETE that is (5Z,7E,11Z,14Z)-icosa-5,7,11,14-tetraenoic acid in which the hydroxy group is located at position 9. It has the role of metabolite. It is a conjugate acid of 9-HETE(1-). It is also related to or classified as HETE.
The molecule <smiles>C1=CC(=CC=C1[N+](=O)[O-])[As](=O)(O)O</smiles> is an organoarsonic acid where the organyl group is 4-nitrophenyl. It has a role as an antiprotozoal drug and an agrochemical. It is a C-nitro compound and an organoarsonic acid. It derives from a phenylarsonic acid.
The molecule <smiles>[H]C(=Cc1cc(OC)c(OC)c(OC)c1)C(O)=O</smiles> is A methoxycinnamic acid with three methoxy substituents at the 3-, 4- and 5-positions. It has the role of allergen. It is a conjugate acid of 3,4,5-trimethoxycinnamate. It is also related to or classified as methoxycinnamic acid.
The molecule <smiles>OC1C=2C=3C(C(=O)C1O)=CC=CC3C=CC2C4=CC=C(O)C=C4</smiles> is 2,3-Dihydro-2,3-dihydroxy-4-(4-hydroxyphenyl)-1H-phenalen-1-one. It is also related to or classified as benzenes, naphthalenes, ring assembly.
The molecule <smiles>CC1=CC2=C(C=C1NC)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O</smiles> is a benzopteridine that is riboflavin in which the methyl group at position 8 has been replaced by a methylamino group. It is an aromatic amine, a benzopteridine, a tetrol and a secondary amino compound. It derives from a riboflavin. It is a conjugate acid of an 8-demethyl-8-(methylamino)riboflavin(1-).
The molecule <smiles>[H][C@]1(O[C@]1([H])C(=O)CC\C=C\C\C=C\C)C(N)=O</smiles> is an epoxydodecadienamide isolated from several species, including Acremonium, Acrocylindrum and Helicoceras. It inhibits the biosynthesis of several lipids by interfering with enzyme function. It has the role of antimicrobial agent. It has the role of antimetabolite. It has the role of antiinfective agent. It has the role of antilipemic drug. It has the role of antifungal agent. It has the role of fatty acid synthesis inhibitor. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as epoxide .
The molecule <smiles>[O-]C(C(=CC1=CC(=C(O)C(=C1)O)OC)[H])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of 5-hydroxyferulic acid, obtained by the deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C\C1=C/CC\C(C)=C/C[C@@H](CC1)C(C)(C)O</smiles> is A germacrane sesquiterpenoid that is germacra-1(10),4-diene carrying an additional hydroxy substituent at position 11. It is also related to or classified as tertiary alcohol . It is also related to or classified as germacrane sesquiterpenoid.
The molecule <smiles>[H]C(c1nc2[n+](C)cccc2o1)=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(=C([H])c3nc4[n+](C)cccc4o3)c3ccccc23)c2ccccc12</smiles> is the tetracation of JOJO-1 dye. It has the role of fluorochrome. It is also related to or classified as quaternary ammonium ion .
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C(O)=C(C=CC2O)C(=O)/C=C/C3=CC(O)=C(O)C=C3)CO</smiles> is Okanin 3'-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>OCCCCC(=O)C(O)=O</smiles> is A hexanoic acid compound having an oxo substituent at the 2-position and a hydroxy substituent at the 6-position. Its functional parent is hexanoic acid. It is also related to or classified as 2-oxo monocarboxylic acid . It is also related to or classified as 6-hydroxy monocarboxylic acid.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-10-hydroxydec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is (E)-10-hydroxydec-2-enoic acid. It is a conjugate acid of oscr#15(1-). It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid, omega-hydroxy fatty acid ascaroside.
The molecule <smiles>C(CCC/C=C\C=C\C(C/C=C\C/C=C\CCCCC)O)(=O)[O-]</smiles> is A HETE anion that is the conjugate base of 9-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as HETE anion.
The molecule <smiles>Cc1ccc(cc1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1</smiles> is gliclazide. It has the role of hypoglycemic agent. It has the role of radical scavenger. It has the role of insulin secretagogue. It is also related to or classified as N-sulfonylurea .
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=3C(=O)C(OC3C=C(O)C2)(O)CC4=CC=C(O)C=C4)CO</smiles> is Hovetrichoside C. It is also related to or classified as glycoside . It is also related to or classified as aurones .
The molecule <smiles>[H][C@@]12CCC(=C)[C@]1(C)[C@@]1([H])C[C@@]3(C)CC[C@]4(C)CC[C@H](C(C)C)[C@@]4([H])[C@]3([H])[C@@]1([H])C2</smiles> is A sesterterpene produced in the bacterium Streptomyces subrutilus. It has the role of bacterial metabolite.  It is also related to or classified as sesterterpene . It is also related to or classified as carbopentacyclic compound, polycyclic olefin.
The molecule <smiles>Br[Ag--](Br)Br</smiles> is tribromoargentate(2-). It is also related to or classified as silver coordination entity, perbromometallate anion.
The molecule <smiles>C1[C@@H]2CN(CN2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O</smiles> is a macromolecule consisting of (6R)-5,10-methylenetetrahydrofolic acid with an arbitrary number of glutamic acid residues attached as a polypeptide to the single existent one. It derives from a (6R)-5,10-methylenetetrahydrofolic acid.
The molecule <smiles>S(C[C@@H](C(=O)O)N)C[C@H](C(O)=O)N</smiles> is the meso-isomer of lanthionine. It is a key constituent of bacterial peptidoglycan type A51 and A3delta. It is also related to or classified as lanthionine . It is also related to or classified as L-cysteine derivative, D-cysteine derivative.
The molecule <smiles>C12=C(OC(=C(C1=O)O)C3=CC(=C(C=C3)O)OC)C=C(C=C2O)[O-]</smiles> is A flavonoid oxoanion that is the conjugate base of isorhamnetin, arising from the deprotonation of the 7-hydroxy group; major species at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>C\C1=C/CC\C(C)=C\C[C@@H](CC1)C(C)(C)O</smiles> is A germacrane sesquiterpenoid that is germacra-1(10),4-diene carrying an additional hydroxy substituent at position 11. It has the role of volatile oil component. 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 germacrane sesquiterpenoid.
The molecule <smiles>O=C(CCCCCCCCC)CCC1=CC(OC)=C(O)C=C1</smiles> is [8]-Paradol. It is also related to or classified as ketone .  It is also related to or classified as phenols . It is also related to or classified as monomethoxybenzene.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 8-hydroxyoctanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is 8-hydroxyoctanoic acid. It is a conjugate acid of oscr#14(1-). It is also related to or classified as monocarboxylic acid, omega-hydroxy fatty acid ascaroside.
The molecule <smiles>O[C@@]1([C@@]2([C@]([C@@H](CC1)C(C)C)(C=C(CC2)C)[H])[H])C</smiles> is A cadinane sesquiterpenoid that consists of 4-isopropyl-1,6-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalene having a hydroxy substituent at position 1 and (1S,4S,4aR,8aS)-configuration. It has the role of fungicide. It has the role of volatile oil component. It has the role of marine metabolite. It has the role of plant metabolite. It has the role of bacterial metabolite.   It is also related to or classified as tertiary alcohol . It is also related to or classified as octahydronaphthalenes, cadinane sesquiterpenoid, carbobicyclic compound.
The molecule <smiles>CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A brassinosteroid that is ergostan-6-one bearing three additional hydroxy substituents at positions 3alpha, 22R and 23R. It has the role of plant metabolite. It is also related to or classified as C28-steroid . It is also related to or classified as brassinosteroid, 3alpha-sterol, 22-hydroxy steroid, 23-hydroxy steroid, 6-oxo steroid.
The molecule <smiles>C1(=C(C(=CC2=C1OC(C=C2C)=O)F)OP([O-])([O-])=O)F</smiles> is major microspecies at pH 7.3. Its functional parent is coumarin. It is also related to or classified as coumarins.
The molecule <smiles>C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2[C@H](O)[C@@]2(C)[C@H]1C=CC2=O</smiles> is A sesquiterpene lactone that is 3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2,5-dione substituted by a hydroxy group at position 4, methyl groups at positions 4a and 8 and a methylidene group at position 3 (the 3aS,4S,4aR,7aR,8R,9aR stereoisomer). It has the role of metabolite. It has the role of antineoplastic agent. It has the role of anti-inflammatory agent. 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 gamma-lactone . It is also related to or classified as organic heterotricyclic compound, sesquiterpene lactone, cyclic ketone.
The molecule <smiles>C(C(=O)O)NC(=O)C(=O)O</smiles> is an amino dicarboxylic acid that is iminodiacetic acid with an oxo substituent. It is used as an inhibitor of alpha-ketoglutarate dependent (EC 1.14.11.*) enzymes. It has a role as an EC 1.14.11.* (oxidoreductase acting on paired donors, 2-oxoglutarate as one donor, incorporating 1 atom each of oxygen into both donors) inhibitor. It is an amino dicarboxylic acid and a N-acylglycine.
The molecule <smiles>CS(O)(=O)=O</smiles> is an alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is methyl. It has the role of Escherichia coli metabolite. It is a conjugate acid of methanesulfonate. It is also related to or classified as alkanesulfonic acid, one-carbon compound.
The molecule <smiles>CCCCCC(C)=O</smiles> is A dialkyl ketone with methyl and pentyl as the alkyl groups. It has the role of pheromone. It has the role of mouse metabolite. It is also related to or classified as dialkyl ketone . It is also related to or classified as methyl ketone.
The molecule <smiles>[O-]c1c(Br)c2Oc3c(Br)c([O-])c(cc3C3(OC(=O)c4ccccc34)c2cc1[N+]([O-])=O)[N+]([O-])=O</smiles> is A phenolate anion which is a dianion obtained by the deprotonation of both the phenolic OH groups of eosin b diphenol. It is also related to or classified as phenolate anion.
The molecule <smiles>O1C(C(OC)C(=O)C=2C1=CC(O)=CC2O)C3=CC=C(O)C=C3</smiles> is 4',5,7-Trihydroxy-3-methoxyflavanone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCC(=O)N[C@@H](CCCCN)C(=O)NCCC(=O)O</smiles> is a tripeptide comprising in sequence glycyl, lysyl and beta-alanyl residues, to the nitrogen of the glycyl residue of which is linked a 2,4-dinitrophenyl moiety. It has a role as a peptide probe.
The molecule <smiles>O(C(=O)CCCCCCCCC/C=C\CCCCCCCC)C(C(C)=C)C#N</smiles> is type iv cyanolipid 20:1(11z) ester. It is also related to or classified as organic molecular entity.
The molecule <smiles>[H]C(=O)OC\C=C(/C)CCC=C(C)C</smiles> is the formate ester of geraniol. It has the role of alarm pheromone. It has the role of plant metabolite. Its functional parent is geraniol. It is also related to or classified as formate ester.
The molecule <smiles>O[C@@]1([C@]2([C@]([C@@H](CC1)C(C)C)(C=C(CC2)C)[H])[H])C</smiles> is A cadinane sesquiterpenoid that is cadin-4-ene carrying a hydroxy substituent at position 10. It has the role of volatile oil component. 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 octahydronaphthalenes, cadinane sesquiterpenoid, carbobicyclic compound.
The molecule <smiles>O1CC=2C(=C(O)C(=C(O)C2C)C/C=C(/CCC(O)=O)\C)C1=O</smiles> is 6-O-Desmethyl-mycophenolic acid. It is a conjugate acid of 6-O-desmethylmycophenolate. It is also related to or classified as hydroxybenzoic acid.
The molecule <smiles>C[C@@H](C1=CC2=C(O1)C(=O)C3=C(C2=O)C(=CC=C3)O)O</smiles> is a naphthofuran that is naphtho[2,3-b]furan-4,9-dione substituted by a hydroxy group at position 5 and a 1-hydroxyethyl group at position 2 (the S stereoisomer). Isolated from Tabebuia impetiginosa and Tabebuia avellanedae, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a naphthofuran, a member of phenols, a secondary alcohol and a member of p-quinones.
The molecule <smiles>C1(=C(C(=CC2=C1OC(C=C2C)=O)F)OP(O)(O)=O)F</smiles> is 6,8-difluoro-4-methylumbelliferyl phosphate. Its functional parent is coumarin. It is a conjugate acid of 6,8-difluoro-4-methylumbelliferyl phosphate (2-). It is also related to or classified as coumarins.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)C[C@@H](C)C(C)C</smiles> is cathasterone. It is also related to or classified as (22S)-22-hydroxy C28-steroid .  It is also related to or classified as 3beta-hydroxy steroid .  It is also related to or classified as C28-steroid . It is also related to or classified as phytosteroid, 6-oxo steroid, 22-hydroxy steroid.
The molecule <smiles>C(C=O)S(=O)O</smiles> is an organosulfinic acid that is methanesulfinic acid in which one of the methyl hydrogens has been replaced by a formyl group. It is an organosulfinic acid and an alpha-CH2-containing aldehyde. It is a conjugate acid of a 2-sulfinoacetaldehyde(1-).
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)/C=C/C5=CC=C(O)C=C5</smiles> is (6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate. It is also related to or classified as glycoside . It is also related to or classified as flavonoid .
The molecule <smiles>CC(O)(CC(O)=O)C(O)=O</smiles> is A 2-hydroxydicarboxylic acid that is malic acid (hydroxysuccinic acid) in which the hydrogen at position 2 is substituted by a methyl group. It has the role of plant metabolite. It has the role of human metabolite. It has the role of algal metabolite. Its functional parent is succinic acid. It is a conjugate acid of citramalate(2-). It is also related to or classified as dicarboxylic fatty acid, 2-hydroxydicarboxylic acid, 3-hydroxy carboxylic acid.
The molecule <smiles>O1C23C(OC(=O)C12)(C4(O)C(O)(CC56OC5CCC7(C6=C4C(OC7C=8C=COC8)=O)C)C(=O)C3(C)C)C</smiles> is Dukunolide B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>Oc1cc(O)c(c(O)c1)[N+]([O-])=O</smiles> is 2-nitrobenzene-1,3,5-triol. Its functional parent is nitrobenzene. It is also related to or classified as benzenetriol.
The molecule <smiles>N[C@@H](C[C@@H](O)C(O)=O)C(O)=O</smiles> is erythro-4-hydroxy-L-glutamic acid. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is L-glutamic acid. It is a conjugate acid of erythro-4-hydroxy-L-glutamate(1-). It is also related to or classified as 4-hydroxy-L-glutamic acid .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a beta-D-glucosyl-N-acylsphingosine in which the acyl group is specified as tetracosanoyl. It has a role as a mouse metabolite. It derives from a tetracosanoic acid.
The molecule <smiles>[O-]C(=O)CCC(N(O)CCCCC[NH3+])=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as zwitterion . It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C(OC)=C4)COC(=O)C</smiles> is Syringetin 3-(6''-acetylglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O(C(=O)CCCCCCCCCCCCCC/C=C/C)C</smiles> is A fatty acid methyl ester obtained by formal condensation of the carboxy group of (16E)-octadec-16-enoic acid with methanol. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>C1C[C@@H]([C@@]2([C@@]3([C@H]1C)CC[C@@]([C@@]23[H])(O)C)[H])C(C)C</smiles> is A sesquiterpenoid consisting of octahydro-1H-cyclopenta[1,3]cyclopropa[1,2]benzen-3-ol carrying two additional methyl substituents at positions 3 and 7 as well as an isopropyl substituent at position 4 (the 3S,3aS,3bS,4R,7S,7aS diastereomer).  It is also related to or classified as tertiary alcohol . It is also related to or classified as sesquiterpenoid, carbotricyclic compound.
The molecule <smiles>CN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc12</smiles> is fludiazepam. It has the role of anxiolytic drug. Its functional parent is diazepam. Its functional parent is monofluorobenzene.  It is also related to or classified as organochlorine compound . It is also related to or classified as organofluorine compound . It is also related to or classified as 1,4-benzodiazepinone.
The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A glucotriose consisting of two alpha-D-glucopyranose residues and a D-glucopyranose residue joined in sequence by (1->4) and (1->6) glycosidic bonds. It is also related to or classified as glucotriose.
The molecule <smiles>[H]C(=C([H])C([O-])=O)C([O-])=O</smiles> is butenedioate. It is also related to or classified as C4-dicarboxylate . It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>C=1C(=CC=CC1)CC=2N(C=C(C(C2)=O)C(=O)N)[C@@H](CC=3C=CC=CC3)C=4OC(C=C(C4)OC)=O</smiles> is A pyridine alkaloid with formula C27H24N2O5 that is isolated from Aspergillus niger and displays neuroprotective protperties. It has the role of neuroprotective agent. It has the role of Aspergillus metabolite.   It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as 4-pyridones, pyridine alkaloid, aromatic ether, 2-pyranones.
The molecule <smiles>C1OC2=C(O1)C(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)O</smiles> is a hydroxyisoflavone that is 6,7-methylenedioxyisoflavone substituted by hydroxy groups at positions 5 and 4'. It has a role as an immunomodulator, an antineoplastic agent and a metabolite. It is a hydroxyisoflavone, an oxacycle and an organic heterotricyclic compound.
The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC2=C(OC3=C(C2=O)C(O)=CC=4OC(C=CC34)(C)C)C5=CC=C(O)C=C5)C</smiles> is Ikarisoside E. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>OC1C=2C=3C(C(=O)C1O)=C(C=CC3C=CC2)C4=CC=C(O)C=C4</smiles> is Musanolone C. It is also related to or classified as benzenes, naphthalenes, ring assembly.
The molecule <smiles>CC(=C)C([O-])=O</smiles> is A monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of methacrylic acid. Its functional parent is acrylate. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C[C@H](CC(=O)O[C@H](C)CC(=O)[O-])O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of (R)-3-[(R)-3-hydroxybutanoyloxy]butanoic acid It derives from a butyrate. It is a conjugate base of a (R)-3-[(R)-3-hydroxybutanoyloxy]butanoic acid.
The molecule <smiles>OC1CC2[C@@](C3C(C4[C@@](C(CC4)[C@@H](CCCC(C)C)C)(CC3)C)CC2)(CC1)C</smiles> is cholestan-3-ol. It is also related to or classified as phytosterols, cholestanoid, 3-hydroxy steroid.
The molecule <smiles>C1CC=C([C@]2([C@]1(CC[C@@H](C2)C(C)(C)O)C)[H])C</smiles> is A eudesmane sesquiterpenoid in which the eudesmane skeleton carries a hydroxy substituent at C-11 and has a double bond between C-3 and C-4. It has the role of volatile oil component. 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 octahydronaphthalenes, eudesmane sesquiterpenoid.
The molecule <smiles>CC(=O)NCCCCC(=O)C(O)=O</smiles> is A member of the class of  acetamides that is the acetyl derivative of 6-amino-2-oxohexanoic acid. It has the role of metabolite. Its functional parent is 6-amino-2-oxohexanoic acid. It is a conjugate acid of 6-acetamido-2-oxohexanoate.  It is also related to or classified as 2-oxo monocarboxylic acid . It is also related to or classified as acetamides.