mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O=C1C=C(OC)[C@H]([C@@]1(CO)C)CO</smiles> is Nigrosporione B. It is also related to or classified as enol ether . It is also related to or classified as enone .
The molecule <smiles>O=C1C2=C(O)C3=C([C@H](C(=O)OC)[C@](O)(CCC)C[C@H]3O)C(=C2C(=O)C=4C1=C(O)C=CC4)O</smiles> is 10beta-carbomethoxy-7,8,9,10-tetrahydro-4,6,7alpha,9alpha,11-pentahydroxy-9-propyltetracene-5,12-dione. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine 38:5 in which the two acyl substituents at positions 1 and 2 are specified as oleoyl and arachidonoyl respectively. It has a role as a mouse metabolite. It is a phosphatidylcholine 38:5 and a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphocholine. It derives from an oleic acid.
The molecule <smiles>C1=C(C(=CC=C1C(C)(C)C)C(C)(C)C)O</smiles> is A member of the class of phenols that is phenol substituted by tert-butyl groups at position 2 and 5. It has the role of mammalian metabolite. It has the role of plant metabolite. It is also related to or classified as phenols . It is also related to or classified as alkylbenzene .
The molecule <smiles>CC/C=C/C=C/C(=O)[H]</smiles> is A heptadienal in which the two double bonds are located at positions 2 and 4 (the E,E-geoisomer). It has the role of flavouring agent. It is also related to or classified as heptadienal.
The molecule <smiles>CCCCCC(=O)\C=C\C=O</smiles> is the enal that is (E)-non-2-enal substituted with an oxo group at C-4. It has the role of human metabolite. It is also related to or classified as enal . It is also related to or classified as enone .
The molecule <smiles>CCC(C)SP(=O)(OCC)SC(C)CC</smiles> is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a nematicide and an agrochemical.
The molecule <smiles>C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> is a kaempferol O-glucoside in which a glucosyl residue is attached at position 3 of kaempferol via a beta-glycosidic linkage. It has a role as a trypanocidal drug and a plant metabolite. It is a kaempferol O-glucoside, a monosaccharide derivative, a trihydroxyflavone and a beta-D-glucoside.
The molecule <smiles>OC(CCCCCCCC)CO</smiles> is A glycol that is decane bearing two hydroxy substituents located at positions 1 and 2. It has the role of antioxidant. It has the role of anti-inflammatory agent. It has the role of human metabolite.  It is also related to or classified as glycol . It is also related to or classified as volatile organic compound.
The molecule <smiles>OS(=O)(=O)c1cccc2c(NCCNC(=O)CI)cccc12</smiles> is an  aminonaphthalenesulfonic acid fluorophore with a structure consisting of ethylenediamine substituted on the nitrogens with iodoacetyl and 5-sulfonyl-1-naphthyl groups. It has the role of fluorescent probe. It is also related to or classified as aminonaphthalenesulfonic acid.
The molecule <smiles>C(CCC/C=C\\CC=O)CCCC(=O)O</smiles> is a C12, omega-oxo fatty acid with a double bond at position 9; found in soybean, a metabolite of both linolenic and linoleic acids. It is an oxo fatty acid and an aldehyde. It derives from a cis-9-dodecenoic acid.
The molecule <smiles>ClC(C(Cl)CCl)CCl</smiles> is A chloroalkane that is butane substituted by chloro groups at positions 1,2,3 and 4. It has the role of human metabolite.  It is also related to or classified as chloroalkane . It is also related to or classified as volatile organic compound.
The molecule <smiles>O.O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1</smiles> is the monohydrate of (+)-catechin. It has the role of geroprotector. It is also related to or classified as hydrate.
The molecule <smiles>C/C=C/C1=CC2=CC(=O)C(C(=O)C2=CO1)(C)OC(=O)C3=C(C=C(C=C3C)O)O</smiles> is an azaphilone that is 7,8-dihydro-6H-2-benzopyran substituted by a methyl group at position 7, oxo groups at positions 6 and 8, a propenyl group at position 3 and a (2,4-dihydroxy-6-methylbenzoyl)oxy group at position 7. It is an azaphilone and a beta-diketone.
The molecule <smiles>OC1O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is the pyranose form of D-galactose 6-phosphate. It has the role of metabolite. It is a conjugate acid of D-galactopyranose 6-phosphate(2-).  It is also related to or classified as D-hexopyranose 6-phosphate . It is also related to or classified as D-galactose 6-phosphate.
The molecule <smiles>OC(=O)CC=C(C)C</smiles> is A methyl-branched chain fatty acid that is pent-3-enoic acid substituted by a methyl group at position 4. It has the role of bacterial metabolite.   It is also related to or classified as short-chain fatty acid . It is also related to or classified as volatile organic compound, monounsaturated fatty acid, methyl-branched fatty acid.
The molecule <smiles>[H]C(OCC)=C1N=C(OC1=O)\C=C\c1ccccc1</smiles> is A 1,3-oxazole compound having a beta-styryl substituent at the 2-position, an ethoxymethylene group at the 4-position, and an oxo group at the 5-position. It is also related to or classified as gamma-lactone . It is also related to or classified as 1,3-oxazoles.
The molecule <smiles>C(C(=O)NO)OP(=O)(O)O</smiles> is the hydroxamate of phosphoglycolic acid. It has a role as an EC 5.3.1.1 (triose-phosphate isomerase) inhibitor. It is an amidoalkyl phosphate and a hydroxamic acid. It derives from a glycolic acid.
The molecule <smiles>C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3[O-])[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O</smiles> is a flavonoid oxoanion that is the conjugate base of isoorientin, arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of an isoorientin.
The molecule <smiles>ClC(Cl)C(C(Cl)Cl)C</smiles> is A chloroalkane that is propane substituted by chloro groups at positions 1,1,3 and 3, respectively. It is also related to or classified as chloroalkane .
The molecule <smiles>CC(=O)N[C@@H](Cc1ccc(O)c(c1)\N=N\c1ccc(cc1)[N+](C)(C)C)C(=O)NCC(=O)NCC(O)=O</smiles> is A tripeptide consisting of AcTyrGlyGly with a (4-trimethylammoniophenyl)diazenyl group at the 3-position on the tyrosine phenyl ring. It is also related to or classified as tripeptide . It is also related to or classified as monoazo compound.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC</smiles> is a 1-acyl-2-tetradecanoyl-sn-glycero-3-phosphate in which the 1-acyl group is specified as tetradecanoyl (myristoyl). It is a 1-acyl-2-tetradecanoyl-sn-glycero-3-phosphate and a tetradecanoate ester. It is a conjugate acid of a 1,2-ditetradecanoyl-sn-glycerol-3-phosphate(2-).
The molecule <smiles>C1(=C(C=CC(=C1)C=C)C)C</smiles> is A member of the class of styrenes that is 1,2-dimethylbenzene substituted by a vinyl 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 styrenes.
The molecule <smiles>CC1=CC2=CC(=O)C=C3C2=C(N1)C=C(O3)C</smiles> is an isoquinoline alkaloid that is pyrano[2,3,4-ij]isoquinoline substituted by a hydroxy group at position 8 and methyl groups at positions 2 and 5. It is isolated from the leaves of Cassia siamea and exhibits antiplasmodial activity against Plasmodium falciparum. It has a role as a metabolite and an antimalarial. It is an isoquinoline alkaloid, a member of isoquinolines, a member of phenols, a cyclic ether and an organic heterotricyclic compound.
The molecule <smiles>N[C@@H](CO)CC(O)=O</smiles> is A beta-amino acid that is butanoic acid substituted by an amino group at position 3 and a hydroxy group at position 4. It is also related to or classified as beta-amino acid, hydroxy monocarboxylic acid.
The molecule <smiles>CC1=C(C2=CC=CC=C2C(=C1C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O)O</smiles> is a menaquinol whose structure comprises a 2-methylbenzohydroquinone nucleus and a side chain of seven isoprenoid units. It has a role as an electron donor.
The molecule <smiles>ClCC(CCl)(Cl)C</smiles> is A chloroalkane that is 1,3-dichloropropane substituted by a chloro group and a methyl group at position 2. It is also related to or classified as chloroalkane .
The molecule <smiles>CC[C@@]12C=CC[NH+]3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2OC(=O)C)(C(=O)OC)O)N(C5=C4C=CC(=C5)OC)C</smiles> is a vinca alkaloid cation that is the conjugate acid of vindoline; major species at pH 7.3. It is a conjugate acid of a vindoline.
The molecule <smiles>C1=C(C=C(C(=C1Cl)[O-])Cl)O</smiles> is a phenolate anion that is 2,6-dichlorohydroquinone in which the hydroxy group that is ortho to both of the chlorines has been deprotonated. The major species at pH 7.3 It is a conjugate base of a 2,6-dichlorohydroquinone.
The molecule <smiles>ClCC(CC)O</smiles> is A secondary alcohol that is butan-2-ol in which one of the methyl hydrogen atoms is substituted by chlorine. It has the role of human metabolite.  It is also related to or classified as secondary alcohol . It is also related to or classified as organochlorine compound . It is also related to or classified as volatile organic compound.
The molecule <smiles>CCCCC/C=C\\CC(=O)/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O</smiles> is a long-chain fatty acid consisting of leukotriene B4 having a 12-keto group in place of the 12-hydroxy group. It is an oxo fatty acid, a long-chain fatty acid, a leukotriene and a hydroxy polyunsaturated fatty acid. It derives from an icosa-6,8,10,14-tetraenoic acid and a leukotriene B4. It is a conjugate acid of a 12-dehydro-leukotriene B4(1-).
The molecule <smiles>O=C1N[C@H](C(=O)N[C@@H]1C(C)C)CC=2C3=C(C(=CC(=C3)CC=C(C)C)CC=C(C)C)NC2C(C=C)(C)C</smiles> is Cristatumin F. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(C=CC(=O)C4)C</smiles> is an anabolic steroid that differs from testosterone by having a 1,2-double bond instead of a 4,5-double bond in its A ring. A potent androgen with anabolic properties, it was legally sold as a prohormone in the U.S.A. until 2005, when it was reclassified as a Schedule III drug. It has a role as an anabolic agent. It is an anabolic androgenic steroid, a 17beta-hydroxy steroid and a 3-oxo-Delta(1) steroid.
The molecule <smiles>OC(\C=C\CCCCCC)C</smiles> is A fatty alcohol that is (3E)-dec-3-ene substituted by a hydroxy group at position 2. It has the role of human metabolite.  It is also related to or classified as secondary allylic alcohol . It is also related to or classified as volatile organic compound, medium-chain fatty alcohol, unsaturated fatty alcohol, alkenyl alcohol.
The molecule <smiles>CC(C)(C)c1cc(O)c(cc1O)C(C)(C)C</smiles> is A member of the class of  hydroquinones that is benzene-1,4-diol substituted by tert-butyl groups at position 2 and 5. It is also related to or classified as hydroquinones .
The molecule <smiles>CCCCCCC(O)=O</smiles> is A C7, straight-chain fatty acid that contributes to the odour of some rancid oils. Used in the preparation of esters for the fragrance industry, and as an additive in cigarettes. It has the role of plant metabolite. It is a conjugate acid of heptanoate.  It is also related to or classified as medium-chain fatty acid . It is also related to or classified as straight-chain saturated fatty acid.
The molecule <smiles>C[C@@H]1C2=C(C[C@H](O1)CC(=O)O)C(=O)C3=C(C2=O)C(=O)C(=CC3=O)C4=CC(=C5C(=C4O)C(=C6[C@H](O[C@@H](CC6=C5O)CC(=O)O)C)O)O</smiles> is a member of the class of benzoisochromanequinone that is produced by Streptomyces coelicolor A3(2) and exhibits antibiotic activity. It has a role as a bacterial metabolite and an antimicrobial agent. It is a benzoisochromanequinone, a polyketide, a dicarboxylic acid, a polyphenol, a ring assembly and a member of p-quinones. It is a conjugate acid of an actinorhodin(3-).
The molecule <smiles>CCCCCC(CC)(C)C</smiles> is an alkane that is octane in which the two methylene hydrogens at position 3 have been replaced by methyl groups. It has the role of plant metabolite. It has the role of bacterial metabolite.  It is also related to or classified as alkane . It is also related to or classified as volatile organic compound.
The molecule <smiles>C1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC(=C(C=C3O)O)O)O</smiles> is a pentahydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7, 2', 4' and 5'. It has a role as a plant metabolite.
The molecule <smiles>C/C(=C\\C1=CC=CC=C1)/C=C/C=C/C=C/C=C/C(=C(\\C)/C(=O)OC)/O</smiles> is a methyl ester derived from (2Z,4E,6E,8E,10E,12E)-3-hydroxy-2,12-dimethyl-13-phenyltrideca-2,4,6,8,10,12-hexaenoic acid. Originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite. It is a methyl ester, an enoate ester and an enol.
The molecule <smiles>CC(C(CC)(C)C)C</smiles> is A branched alkane that is pentane carrying one methyl group at positions 2, and two methyl groups at position 3. It has the role of mammalian metabolite. It has the role of bacterial metabolite. It has the role of human metabolite.  It is also related to or classified as alkane . It is also related to or classified as volatile organic compound.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C</smiles> is a cholesterol ester with the acyl group as (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenyl. It has a role as a mouse metabolite. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid.
The molecule <smiles>CCCC(=O)O[C@@H]1[C@@H]([C@@H]([C@H](C2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)OC)OC)OC)OC(=O)/C(=C\\C)/C)C)C</smiles> is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a metabolite and a plant metabolite. It is an aromatic ether, a butyrate ester, an enoate ester, a lignan, an organic heterotetracyclic compound and an oxacycle. It derives from an angelic acid.
The molecule <smiles>C(CCC)(CC)C</smiles> is an alkane that is hexane substituted by a methyl group at position 3. It has the role of human metabolite.  It is also related to or classified as alkane . It is also related to or classified as volatile organic compound.
The molecule <smiles>O=C1C(N=C2C(=O)C=3C=4C(=C(C)C=C(C4C2=O)O)C=5O[C@@H](C(C5C3O)(C)C)C)=C(O)C=6C(O)=CC(=C7C6C1=C(O)C=8C([C@@H](C)OC78)(C)C)C</smiles> is Phenalenone derivative. It is also related to or classified as ortho- and peri-fused tricyclic hydrocarbon.
The molecule <smiles>CC(=O)OCC[C@@H](C(=O)[O-])[NH3+]</smiles> is zwitterionic form of O-acetyl-L-homoserine having an anionic carboxy group and a protonated alpha-amino group; major species at pH 7.3. It is a tautomer of an O-acetyl-L-homoserine.
The molecule <smiles>C(=O)([C@@H]([NH3+])CC(CCN)Cl)[O-]</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 4-chloro-L-lysine. It is also related to or classified as L-alpha-amino acid zwitterion .
The molecule <smiles>[H][C@]1(CCCCC)OC(O)CC1n1cnc(C[C@H](NC(C)=O)C(O)=O)c1</smiles> is an L-histidine derivative that is an adduct formed between the histidine molecule and (2E,4R)-4-hydroxynon-2-enal. It is also related to or classified as L-histidine derivative.
The molecule <smiles>CC(C)COC(=O)C1=CC=CC=C1C(=O)O</smiles> is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of isobutanol. It has a role as a human xenobiotic metabolite and a human urinary metabolite. It derives from an isobutanol.
The molecule <smiles>C(=O)([C@@H](N)CC(CCN)Cl)O</smiles> is an L-lysine derivative that is L-lysine substituted by a chloro group at position 4.  It is also related to or classified as organochlorine compound . It is also related to or classified as L-lysine derivative, non-proteinogenic alpha-amino acid.
The molecule <smiles>O=C1C=CC23CC(=C)C(CC2C1(CCCC(C(=O)NC(C(=O)O)CCC(=O)N)C)C)CC3</smiles> is Platencin A4 (duplicated name, different than NPA005919). It is also related to or classified as N-acyl-amino acid.
The molecule <smiles>C1CC2=C(C=CC(=C2)F)O[C@H]1[C@@H](CNC[C@H]([C@@H]3CCC4=C(O3)C=CC(=C4)F)O)O.Cl</smiles> is a hydrochloride obtained by reaction of (S,R,R,R)-nebivolol with one equivalent of hydrochloric acid. It contains a (S,R,R,R)-nebivolol(1+). It is an enantiomer of a (R,S,S,S)-nebivolol hydrochloride.
The molecule <smiles>C=1(C=CC(=CC1)NC(NC=2C=CC=C(C2)C3=NC=4C(O3)=CC=C(C4)C)=S)Cl</smiles> is A member of the class of 1,3-benzoxazoles that is 5-methyl-2-phenyl-1,3-benzoxazole which is substituted by a [(4-chlorophenyl)carbamothioyl]nitrilo group at position 5. It is a bacterial glutamate racemase inhibitor. It has the role of EC 5.1.1.* (racemases acting on amino acids and derivatives) inhibitor. It is also related to or classified as thioureas, 1,3-benzoxazoles, monochlorobenzenes.
The molecule <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)O</smiles> is a glycero-3-phosphoserine that is sn-glycero-3-phospho-L-serine substituted at position 1 by an octadecyl group. It has a role as a metabolite.
The molecule <smiles>O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=C(CC=C(C)C)C(=CC6C5C[C@@H]4CC3)CC=C(C)C)C)(CC[C@@]27O[C@@H]1C(O7)(C)C)C</smiles> is Shearinine K. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1CC2=CC=CC=C2N(C(=O)[C@H]1N[C@@H](CCC3=CC=CC=C3)C(=O)O)CC(=O)O</smiles> is a benzazepine that is 1,3,4,5-tetrahydro-2H-1-benzazepin-2-one in which the hydrogen attached to the nitrogen is replaced by a carboxy methyl group and in which the 3-pro-S hydrogen is replaced by the amino group of (2S)-2-amino-4-phenylbutanoic acid. An angiotensin-converting enzyme inhibitor, it is used as its monoester prodrug benazepril in the treatment of hypertension and heart failure. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It is a benzazepine, a dicarboxylic acid and a lactam.
The molecule <smiles>O=C1C(C2=CC=C(O)C=C2)=COC3=C1C=C(OC)C(=C3)OC4O[C@H]([C@H](O)[C@H]([C@H]4OC)O)C</smiles> is Daidzein G2. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>O[C@@H]([C@@H](NC(=O)CCCCCCCCCCCNC=1C2=NON=C2C([N+]([O-])=O)=CC1)CO)\C=C\CCCCCCCCCCCCC</smiles> is N-[12-[(7-Nitro-2-1,3-benzoxadiazol-4-yl)amino]dodecanoyl]-ceramide. It is also related to or classified as ceramide . It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(=C)C(=O)OCCOC</smiles> is a poly(ethylene glycol) compound having a methacrylate group at the alpha-terminus and a methyl group at the omega-terminus.
The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCC(C)CC)O</smiles> is a ceramide obtained by formal condensation of the carboxy group of heptadecanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a ceramide and a Cer(d34:1). It derives from a 14-methylhexadecasphingosine and a heptadecanoic acid.
The molecule <smiles>C=1C(=C(C=C(C1)F)F)[C@@]([C@@H](C)C2=NC(=CS2)C=3C=CC(=CC3)C#N)(O)CN4C=NC=N4</smiles> is A member of the class of triazoles that is 1-butyl-1H-1,2,4-triazole in which the butyl group is substituted at positions 2, 2, and 3 by hydroxy, 2,4-difluorophenyl, and 4-(p-cyanophenyl)-1,3-thiazol-2-yl groups, respectively (the R,R stereoisomer). It exhibits antifungal activity by inhibition of 14alpha demethylase, an enzyme involved in sterol synthesis, resulting in lysis of the fungal cell wall and fungal cell death. (NCIO4). It has the role of EC 1.14.14.154 (sterol 14alpha-demethylase) inhibitor. It has the role of antileishmanial agent. It has the role of ergosterol biosynthesis inhibitor. It has the role of antifungal drug. It is also related to or classified as nitrile . It is also related to or classified as tertiary alcohol . It is also related to or classified as fluorobenzenes, triazoles, 1,3-thiazoles.
The molecule <smiles>CCCCCCC(=O)O</smiles> is a C7, straight-chain fatty acid that contributes to the odour of some rancid oils. Used in the preparation of esters for the fragrance industry, and as an additive in cigarettes. It has a role as a plant metabolite. It is a medium-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a heptanoate.
The molecule <smiles>[H][C@]12CC(S\C=C\NC(C)=O)=C(N1C(=O)[C@]2([H])[C@H](C)O)C(O)=O</smiles> is A carbapenemcarboxylic acid having a 2-(acetamidovinyl)sulfanyl group at the 2-position and an (S)-1-hydroxyethyl group at the 6-position. It has the role of antibacterial drug. It has the role of drug allergen. It is also related to or classified as carbapenemcarboxylic acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>C1CSC2=N[C@@H](CN21)C3=CC=CC=C3</smiles> is a 6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole that has R configuration. It has a role as an antidepressant. It is an enantiomer of a levamisole.
The molecule <smiles>CC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C(=C4)[C@@H]5CC(=O)C6=C(O5)C=C(C=C6)O)O)O</smiles> is a member of the class of polyphenols consisting of a methylcyclohexene ring attached to a 2,4-dihydroxyphenyl, 2,4-dihydroxybenzoyl and trihydroxyflavanone moieties at positions 5'', 4'' and 3'' respectively (the 2S,3''R,4''R,5''S stereoisomer). Regarded biogenetically as a Diels-Alder adduct, it is isolated from the stem barks of Morus macroura and exhibits antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is a polyphenol, a trihydroxyflavanone, an aromatic ketone and a member of 4'-hydroxyflavanones.
The molecule <smiles>S(CC(NC(C)=O)C(O)=O)(/C=C/C)=O</smiles> is N-acetyl-S-(1Z)-propenyl-cysteine-sulfoxide.  It is also related to or classified as sulfoxide . It is also related to or classified as N-acetyl-amino acid, alanine derivative, cysteine derivative, olefinic compound.
The molecule <smiles>CO/C=C(\\C1=CC=CC=C1COC2=NC(=NC(=C2)C(F)(F)F)NC3=C(C=C(C=C3)Cl)Cl)/C(=O)OC</smiles> is a member of the class of pyrimidines that is pyrimidine which is substituted at positions 2, 4, and 6 by 2,4-dichloroanilino, trifluoromethyl, and {2-[(1E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]benzyl}oxy groups, respectively. An acaricide used for the control of mites on citrus and cotton crops. It has a role as an acaricide. It is a member of pyrimidines, a dichlorobenzene, an enol ether, an organofluorine compound, an aromatic ether, a secondary amino compound, a methyl ester and a substituted aniline.
The molecule <smiles>[O-][N+](=O)c1ccc(I)c(c1)[N+]([O-])=O</smiles> is iodobenzene substituted at C-2 and -4 with nitro groups.  It is also related to or classified as organoiodine compound . It is also related to or classified as C-nitro compound.
The molecule <smiles>CCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-hexanoylcarnitine that has L configuration. It has a role as a human metabolite. It is an O-hexanoylcarnitine and a saturated fatty acyl-L-carnitine.
The molecule <smiles>O=C/1N[C@H](C(=O)N\C1=C/C=2C3=C(C=CC(=C3)C[C@H](OC(=O)C)C(O)(C)C)NC2C(C=C)(C)C)C</smiles> is Rubrumline C. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCC[C@H]([C@H](C)N)O</smiles> is a sphingoid that is tetradecasphinganine in which the terminal hydroxy group has been replaced by a hydrogen. It has a role as a metabolite. It is a sphingoid and an amino alcohol. It derives from a tetradecasphinganine.