anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CCC(/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O is an icosanoid anion that is the conjugate base of 18-HEPE, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a hydroxy fatty acid anion, a polyunsaturated fatty acid anion, a long-chain fatty acid anion and an icosanoid anion. It is a conjugate base of a 18-HEPE.
The molecule O=C([O-])[C@@H](N)[C@@H](C)[NH3+] O=C([O-])[C@@H](N)[C@@H](C)[NH3+] is major microspecies at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion  .
The molecule OC(/C(=C/C=C/C(C)=O)/O)=O OC(/C(=C/C=C/C(C)=O)/O)=O is A 2-hydroxy-6-oxohepta-2,4-dienoic acid which has 2Z,4E configuration. It is a conjugate acid of (2Z,4E)-2-hydroxy-6-oxohepta-2,4-dienoate . It is also related to or classified as 2-hydroxy-6-oxo-2,4-heptadienoic acid  .
The molecule O(C=1C=C(C=CC1O)/C=C/C(=O)NC=2C(=CC=CC2)C(O)=O)C O(C=1C=C(C=CC1O)/C=C/C(=O)NC=2C(=CC=CC2)C(O)=O)C is Avenanthramide E. It is also related to or classified as alkaloid  . It is also related to or classified as benzamides .
The molecule COCCOC[C@H](CC1(CCCC1)C(=O)N[C@H]1CC[C@H](CC1)C(O)=O)C(=O)Oc1ccc2CCCc2c1 COCCOC[C@H](CC1(CCCC1)C(=O)N[C@H]1CC[C@H](CC1)C(O)=O)C(=O)Oc1ccc2CCCc2c1 is the 2,3-dihydro-1H-inden-5-yl ester of the active enantiomer of candoxatrilat. Candoxatril is an orally active prodrug of candoxatrilat, a potent neutral endopeptidase (NEP, neprilysin) inhibitor used in the treatment of chronic heart failure. It has the role of EC 3.4.24.* (metalloendopeptidase) inhibitor . Its functional parent is candoxatrilat . Its functional parent is indan-5-ol .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as monocarboxylic acid , dicarboxylic acid monoester .
The molecule O=C1N2[C@H](C(=O)OC(C(O)CC(=O)CC)(CC(C3OC(CC3)CCC=C(C(C(CCC=C1)C)=O)C)C)C)CCCC2 O=C1N2[C@H](C(=O)OC(C(O)CC(=O)CC)(CC(C3OC(CC3)CCC=C(C(C(CCC=C1)C)=O)C)C)C)CCCC2 is Nocardiopsin A. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .
The molecule Oc1cc(OS([O-])(=O)=O)cc2occ(-c3ccc(OS([O-])(=O)=O)cc3)c(=O)c12 Oc1cc(OS([O-])(=O)=O)cc2occ(-c3ccc(OS([O-])(=O)=O)cc3)c(=O)c12 is the conjugate base of genistein 4',7-disulfate. It is also related to or classified as organosulfonate oxoanion  .
The molecule CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(O)=O CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(O)=O is A polyprenol phosphate having ten prenyl units in the chain (the all-trans-isomer). It is a conjugate acid of decaprenol phosphate(2-) . It is also related to or classified as polyprenol phosphate .
The molecule C=1C=CC2=C(C1)C(N3C=4C=CC=CC4C(N[C@H](C3=N2)CC5(C=6C=CC=CC6N7C5N[C@](C7=O)(CC(C)C)[H])O)=O)=O C=1C=CC2=C(C1)C(N3C=4C=CC=CC4C(N[C@H](C3=N2)CC5(C=6C=CC=CC6N7C5N[C@](C7=O)(CC(C)C)[H])O)=O)=O is asperlicin. It has the role of Aspergillus metabolite . It is also related to or classified as organic heterotetracyclic compound , asperlicins .
The molecule CC(C1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)O is a member of the class of thiazolidenediones that is the hydroxy derivative of pioglitazone. It has a role as a human xenobiotic metabolite. It is a member of thiazolidinediones, a member of pyridines and an aromatic ether. It derives from a pioglitazone.
The molecule OC(=CC=CC(=O)C)C([O-])=O OC(=CC=CC(=O)C)C([O-])=O is A 6-oxo monocarboxylic acid anion that is the conjugate base of 2-hydroxy-6-oxo-2,4-heptadienoic acid, obtained by deprotonation of the carboxy group. Major species at pH 7.3. It has the role of bacterial xenobiotic metabolite . It is also related to or classified as 6-oxo monocarboxylic acid anion , hydroxy monocarboxylic acid anion .
The molecule O=C(NCC1=CN2C=C(CNCC3CCCCC3)C=CC2=N1)C1=CC(=O)N2C=CC=CC2=N1 O=C(NCC1=CN2C=C(CNCC3CCCCC3)C=CC2=N1)C1=CC(=O)N2C=CC=CC2=N1 is A secondary carboxamide resulting from the formal condensation of the carboxy group of 4-oxo-4H-pyrido[1,2-a]pyrimidine-2-carboxylic acid with the primary amino group of 1-[2-(aminomethyl)imidazo[1,2-a]pyridin-6-yl]-N-(cyclohexylmethyl)methanamine. It is a highly potent and selective first-in-class small molecule inhibitor of METTL3 (N6-adenosine-methyltransferase 70 kDa subunit) enzyme activity and exhibits anti-leukaemic activity. It has the role of EC 2.1.1.348 (mRNA m6A methyltransferase) inhibitor . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It is also related to or classified as secondary carboxamide  . It is also related to or classified as pyridopyrimidine  . It is also related to or classified as imidazopyridine , secondary amino compound .
The molecule ClC(Cl)=C(Cl)Cl ClC(Cl)=C(Cl)Cl is A chlorocarbon that is tetrachloro substituted ethene. It has the role of nephrotoxic agent .  It is also related to or classified as chlorocarbon  . It is also related to or classified as chloroethenes .
The molecule COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)NC2=CC=CC=C2C(=O)N(C)C)=N1 COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)NC2=CC=CC=C2C(=O)N(C)C)=N1 is an N-sulfonylurea and sulfuric amide resulting from the formal condensation of sulfuric acid with the primary amino group of 1-(4,6-dimethoxypyrimidin-2-yl)urea and with the primary amino group of 2-amino-N,N-dimethylbenzamide (1 mol eq. of each). An acetolactate synthase inhibitor, it is used as a pre- and post-emergent herbicide for the treatment of grasses and broad-leaved weeds in rice crops. It has the role of EC 2.2.1.6 (acetolactate synthase) inhibitor . It has the role of herbicide . It is also related to or classified as tertiary carboxamide  .   It is also related to or classified as N-sulfonylurea  . It is also related to or classified as aromatic ether , sulfuric amide .
The molecule CSS(=O)(=O)C is a sulfonic acid derivative obtained by condensaton of methanesulfonic acid with methanethiol. It has a role as a metabolite. It derives from a methanesulfonic acid and a methanethiol.
The molecule CC(C)=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1 CC(C)=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1 is A trihydroxyflavanone that is (S)-naringenin having a prenyl group at position 8. It has the role of platelet aggregation inhibitor . It has the role of plant metabolite . Its functional parent is (S)-naringenin . It is a conjugate acid of sophoraflavanone B(1-) . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as (2S)-flavan-4-one  . It is also related to or classified as trihydroxyflavanone .
The molecule [O-]C(/C(=C/C=C/C(C)=O)/O)=O [O-]C(/C(=C/C=C/C(C)=O)/O)=O is A 2-hydroxy-6-oxo-2,4-heptadienoate which has 2Z,4E configuration. Obtained by deprotonation of the carboxy group of (2Z,4E)-2-hydroxy-6-oxohepta-2,4-dienoic acid, it is the major species at pH 7.3. It is also related to or classified as 2-hydroxy-6-oxo-2,4-heptadienoate  .
The molecule O[C@@H]1[C@@H](COS(O)(=O)=O)O[C@@H](Oc2cc(O)c3c(c2)occ(-c2ccc(OS(O)(=O)=O)cc2)c3=O)[C@H](O)[C@H]1O O[C@@H]1[C@@H](COS(O)(=O)=O)O[C@@H](Oc2cc(O)c3c(c2)occ(-c2ccc(OS(O)(=O)=O)cc2)c3=O)[C@H](O)[C@H]1O is A bisulfonated derivative of genistin. It is a conjugate acid of genistin 4',6''-disulfate(2-) . It is also related to or classified as beta-D-glucoside  .
The molecule CC(C)C(=O)C1=C(C(=C(C(=C1O)CC=C(C)C)O)CC=C(C)C)O is a 2-acyl-4,6-diprenylphloroglucinol in which the acyl group is specified as isobutyryl. It has a role as an agrochemical and an insecticide.
The molecule P(OC[C@H]1O[C@@H](N2C=CC(=NC2=O)NC(=O)C)[C@H](O)[C@@H]1O)(OP(OP(O)(O)=O)(O)=O)(O)=O P(OC[C@H]1O[C@@H](N2C=CC(=NC2=O)NC(=O)C)[C@H](O)[C@@H]1O)(OP(OP(O)(O)=O)(O)=O)(O)=O is N4-Acetylcytidine triphosphate. Its functional parent is N(4)-acetylcytidine . It is also related to or classified as organic molecular entity .
The molecule C1=CC(=C(C=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)C(=O)O)O)O)O)O)O is a quercetin O-glycoside that consists of quercetin attached to a beta-D-glucuronopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from Salvia and Phaseolus vulgaris, it exhibits antioxidant and antidepressant activities. It has a role as a metabolite, an antioxidant and an antidepressant. It is a beta-D-glucosiduronic acid and a quercetin O-glycoside.
The molecule [H][C@@]1(Cc2c[nH]c3cccc(CC=C(C)C)c23)NC(=O)\C(C1=O)=C(\C)[O-] [H][C@@]1(Cc2c[nH]c3cccc(CC=C(C)C)c23)NC(=O)\C(C1=O)=C(\C)[O-] is conjugate base of (3Z,5S)-3-(1-hydroxyethylidene)-5-{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}pyrrolidine-2,4-dione arising from deprotonation of the enolic hydroxy group; major species at pH 7.3. It is also related to or classified as organic anion .
The molecule CC(C)Nc1cccnc1N1CCN(CC1)C(=O)c1cc2cc(NS(C)(=O)=O)ccc2[nH]1 CC(C)Nc1cccnc1N1CCN(CC1)C(=O)c1cc2cc(NS(C)(=O)=O)ccc2[nH]1 is the amide resulting from the formal condensation of 5-[(methylsulfonyl)amino]-1H-indole-2-carboxylic acid and 4-amino group of 1-[3-(isopropylamino)pyridin-2-yl]piperazine, delavirdine is a non-nucleoside reverse transcriptase inhibitor with activity specific for HIV-1. Viral resistance emerges rapidly when delavirdine is used alone, so it is therefore used (as the methanesulfonic acid salt) with other antiretrovirals for combination therapy of HIV infection. It has the role of antiviral drug . It has the role of HIV-1 reverse transcriptase inhibitor . It is also related to or classified as sulfonamide  . It is also related to or classified as aminopyridine , N-acylpiperazine , indolecarboxamide .
The molecule CCS(=O)(=O)C1=CC(=CN=C1C1=NC2=CC(=CC=C2O1)S(=O)C(F)(F)F)C1CC1 CCS(=O)(=O)C1=CC(=CN=C1C1=NC2=CC(=CC=C2O1)S(=O)C(F)(F)F)C1CC1 is A 1,3-benzoxazole substituted by 5-cyclopropyl-3-(ethylsulfonyl)pyridin-2-yl and (trifluoromethyl)sulfinyl groups at positions 2 and 5, respectively. It is also related to or classified as sulfoxide  .  It is also related to or classified as sulfone  . It is also related to or classified as organofluorine compound  . It is also related to or classified as pyridines , cyclopropanes , 1,3-benzoxazoles .
The molecule CC1=C(SC=C1)C(=CCCN2CCC[C@H](C2)C(=O)O)C3=C(C=CS3)C.Cl is a hydrochloride resulting from the reaction of equimolar amounts of tiagabine and hydrogen chloride. A GABA reuptake inhibitor, it is used for the treatment of epilepsy. It has a role as an anticonvulsant and a GABA reuptake inhibitor. It contains a tiagabine(1+).
The molecule COC1=CC=CC2=C1C3=C(C=CC=C3OC)N=N2 is an azaarene that is benzo[c]cinnoline with methoxy substituents at positions 1 and 10. It is isolated from Streptomyces sp. strain 4849 with pharmaceutical potential as an inhibitor of interleukin-4 receptor (IL-4). It has a role as a metabolite and an antimicrobial agent. It is an azaarene, an aromatic ether and an organic heterotricyclic compound.
The molecule C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@@H]1CN(C)C(=O)CCN3CCCCC3)[C@@H](C)CO C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@@H]1CN(C)C(=O)CCN3CCCCC3)[C@@H](C)CO is N-[[(4S,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-(1-piperidinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule O=C(O)C(CC(=O)OC(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CCCCCCCCC(O)C([N+]1=CC(O)=CC=C1)C)C)C(CCCC)C)CC(=O)O O=C(O)C(CC(=O)OC(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CCCCCCCCC(O)C([N+]1=CC(O)=CC=C1)C)C)C(CCCC)C)CC(=O)O is Fumonisin P3. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .
The molecule COC1=C(C=CC(=C1)C[C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)O is a lignan that is tetrahydrofuran substituted at positions 2, 3 and 4 by 4-hydroxy-3-methoxyphenyl, hydroxymethyl and 4-hydroxy-3-methoxybenzyl groups respectively (the 2S,3R,4R-diastereomer). It has a role as an antifungal agent and a plant metabolite. It is a member of oxolanes, a member of phenols, a lignan, a primary alcohol and an aromatic ether. It is an enantiomer of a (-)-lariciresinol.
The molecule C(C(CCP(=O)(C)[O-])=O)([O-])=O C(C(CCP(=O)(C)[O-])=O)([O-])=O is an organic anionic group obtained by deprotonation of the phosphinic acid and the carboxylic acid groups; major microspecies at pH 7.3. Its functional parent is glufosinate-P zwitterion(1-) . It is also related to or classified as oxo monocarboxylic acid anion , organic anionic group .
The molecule COC1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC)OC is a methoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 8, 2', 4' and 5'. It has a role as a plant metabolite. It derives from a flavone.
The molecule COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=CC1=O COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=CC1=O is the conjugate acid of salutaridine; major species at pH 7.3. It is a conjugate acid of salutaridine . It is also related to or classified as organic cation , ammonium ion derivative .
The molecule Oc1c(Cl)c(Cl)c(O)c(Cl)c1Cl Oc1c(Cl)c(Cl)c(O)c(Cl)c1Cl is A tetrachlorobenzene that is 1,2,4,5-tetrachlorobenzene in which the hydrogens at positions 3 and 6 are replaced by hydroxy groups. Its functional parent is 1,2,4,5-tetrachlorobenzene . It is a conjugate acid of 2,3,5,6-tetrachlorobenzene-1,4-bis(olate) .  It is also related to or classified as tetrachlorobenzene  . It is also related to or classified as chlorohydroquinones .
The molecule CC1=CC(=CC(=C1OC2=NC(=NC(=C2Br)N)NC3=CC=C(C=C3)C#N)C)C#N is an aminopyrimidine that consists of 2,6-diaminopyrimidine bearing a bromo substituent at position 5, a 4-cyano-2,6-dimethylphenoxy substituent at position 4 and having a 4-cyanophenyl substituent attached to the 2-amino group. NNRTI of HIV-1, binds directly to RT and blocks RNA-dependent and DNA-dependent DNA polymerase activities It has a role as a HIV-1 reverse transcriptase inhibitor and an antiviral agent. It is a dinitrile, an organobromine compound, an aminopyrimidine and an aromatic ether.
The molecule C(CCN)CC(=O)C(=O)O is a 2-oxo monocarboxylic acid and an epsilon-amino acid. It has a role as a human metabolite. It derives from a hexanoic acid. It is a tautomer of a 6-amino-2-oxohexanoic acid zwitterion.
The molecule O[C@@H]1[C@@H](COS([O-])(=O)=O)O[C@@H](Oc2cc(O)c3c(c2)occ(-c2ccc(OS([O-])(=O)=O)cc2)c3=O)[C@H](O)[C@H]1O O[C@@H]1[C@@H](COS([O-])(=O)=O)O[C@@H](Oc2cc(O)c3c(c2)occ(-c2ccc(OS([O-])(=O)=O)cc2)c3=O)[C@H](O)[C@H]1O is the conjugate base of genistin 4',6''-disulfate. Its functional parent is genistein 7-O-beta-D-glucoside . It is also related to or classified as beta-D-glucoside  .
The molecule S(O)(=O)(=O)C1=CC=C(C(CCCCCC)CCC)C=C1 S(O)(=O)(=O)C1=CC=C(C(CCCCCC)CCC)C=C1 is C10-LAS (TENTATIVE). It is also related to or classified as organosulfur compound , sulfonic acid derivative .
The molecule OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O is an anthocyanin cation consisting of delphinidin with two beta-D-glucosyl residues attached to the 3- and 5-hydroxy groups. Its functional parent is delphinidin . It is a conjugate acid of delphinidin 3-O-beta-D-glucoside-5-O-beta-D-glucoside betaine . It is also related to or classified as 5-hydroxyanthocyanin O-beta-D-glucoside  . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as anthocyanin cation  .
The molecule C12=CC=CC=C1C3=C(C(=C2O)C(OC)=O)C=CC(O3)(C)C C12=CC=CC=C1C3=C(C(=C2O)C(OC)=O)C=CC(O3)(C)C is A benzochromene that is 2H-benzo[h]chromene which is substituted by two methyl groups at position 2, a methoxycarbonyl group at position 5, and a hydroxy group at position 6. Found in the Chinese medical plant Rubia cordifola, It has an anti-cancer effect by inhibition of TNF-alpha-induced NF-kappaB activation. It is also a dual inhibitor of  acyl-CoA:cholesterol acyltransferase 1 and 2 (ACAT1 and ACAT2), but is more selective for the ACAT2 isozyme. It has the role of antineoplastic agent . It has the role of neuroprotective agent . It has the role of acyl-CoA:cholesterol acyltransferase 2 inhibitor . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of NF-kappaB inhibitor . It has the role of plant metabolite . It is also related to or classified as methyl ester  . It is also related to or classified as phenols  . It is also related to or classified as benzochromene .
The molecule CC[C@H]1[C@H](O1)C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O is a 17(18)-EpETE in which the epoxy group has (17R,18S)-configuration. It is a conjugate acid of a 17(R),18(S)-EETeTr(1-). It is an enantiomer of a 17(S),18(R)-EETeTr.
The molecule [C@@]12([C@]([C@H](CC1)C)(C(OC=C2C)O)[H])[H] [C@@]12([C@]([C@H](CC1)C)(C(OC=C2C)O)[H])[H] is A cyclopentapyran that is (4aR,7aS)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by a hydroxy group and at positions 4 and 7 by methyl groups (the 4aR,7S,7aS)-diastereomer. It has the role of pheromone . It has the role of plant metabolite . It is also related to or classified as lactol  . It is also related to or classified as cyclopentapyran , iridoid monoterpenoid .
The molecule C1(=CN(C=C(C1=O)I)CC(=O)O)I C1(=CN(C=C(C1=O)I)CC(=O)O)I is A 4-pyridone in which the pyridone is iodo-substituted at C-3 and -5 and has a carboxymethyl substituent on nitrogen; used as a radiocontrast agent urography. It has the role of radioopaque medium .   It is also related to or classified as organoiodine compound  . It is also related to or classified as 4-pyridones , monocarboxylic acid .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1OP(=O)(O)O)CO)O)O is a N-acetyl-D-glucosamine 1-phosphate that is 2-deoxy-D-glucopyranose 1-(dihydrogen phosphate) substituted by an acetamido group at position 2. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite.
The molecule C(C(=O)CSSC[C@@H](C(=O)[O-])[NH3+])(=O)[O-] C(C(=O)CSSC[C@@H](C(=O)[O-])[NH3+])(=O)[O-] is major species at pH 7.3. It is also related to or classified as non-proteinogenic L-alpha-amino acid .
The molecule C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@H](C)CO C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@H](C)CO is 2-fluoro-N-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-4-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .
The molecule Oc1ccc(CC(OC(=O)\C=C\c2ccc(O)c(O)c2)C([O-])=O)cc1O Oc1ccc(CC(OC(=O)\C=C\c2ccc(O)c(O)c2)C([O-])=O)cc1O is the conjugate base of rosmarinic acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .
The molecule CC1=CC=C(C=C1)CN2C(=CC(=N2)C(=O)N[C@H]3[C@]4(CC[C@H](C4)C3(C)C)C)C5=CC(=C(C=C5)Cl)C is a secondary carboxamide resulting from the formal condensation of the carboxy group of 5-(4-chloro-3-methylphenyl)-1-(4-methylbenzyl)-1H-pyrazole-3-carboxylic acid with the amino group of (1S,2S,4R)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine. A potent and selective cannabinoid receptor type 2 (CB2 receptor) inverse agonist (Ki = 0.6 nM). It has a role as a CB2 receptor antagonist and an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor. It is a member of pyrazoles, a secondary carboxamide, a member of monochlorobenzenes and a bridged compound.
The molecule CCCCCCCCCCCCO CCCCCCCCCCCCO is A primary alcohol that is dodecane in which a hydrogen from one of the methyl groups is replaced by a hydroxy group. It is registered for use in apple and pear orchards as a Lepidopteran pheromone/sex attractant, used to disrupt the mating behaviour of certain moths whose larvae destroy crops. It has the role of insect attractant . It has the role of insecticide . It has the role of pheromone . It has the role of cosmetic . It has the role of plant metabolite . It has the role of bacterial metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as dodecanol .
The molecule CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC is a phosphatidylserine 36:2(1-) that is the conjugate base of 1-stearoyl-2-linoleoyl-sn-glycero-3-phosphoserine; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine.
The molecule CCCC(C)(COC(N)=O)COC(=O)NC(C)C CCCC(C)(COC(N)=O)COC(=O)NC(C)C is A carbamate ester that is the mono-N-isopropyl derivative of meprobamate (which is a significant metabolite). Carisoprodol  interrupts neuronal communication within the reticular formation and spinal cord, resulting in sedation and alteration in pain perception. It is used as a muscle relaxant in the symptomatic treatment of musculoskeletal conditions associated with painful muscle spasm. It has the role of muscle relaxant . It is also related to or classified as carbamate ester .
The molecule CC(=C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O CC(=C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O is A tetrahydroxyflavanone having a structure of naringenin bearing an additional hydroxyl substituent at position 2' as well as a (2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl (lavandulyl) substituent at position 8'. It has the role of antioxidant . It has the role of antimicrobial agent . It has the role of antimalarial . It has the role of plant metabolite . Its functional parent is (S)-naringenin . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as (2S)-flavan-4-one  . It is also related to or classified as tetrahydroxyflavanone .
The molecule Oc1cc(OS(O)(=O)=O)cc2occ(-c3ccc(OS(O)(=O)=O)cc3)c(=O)c12 Oc1cc(OS(O)(=O)=O)cc2occ(-c3ccc(OS(O)(=O)=O)cc3)c(=O)c12 is A bisulfonated derivative of genistein. Its functional parent is genistein . It is a conjugate acid of genistein 4',7-disulfate(2-) . It is also related to or classified as heterocyclyl sulfate .
The molecule C(CCCCCCCC)CCC(OCCCCCCCCCCCC)=O C(CCCCCCCC)CCC(OCCCCCCCCCCCC)=O is A dodecanoate ester resulting from the formal condensation of the carboxy group of dodecanoic acid with the hydroxy group of dodecan-1-ol. Its functional parent is dodecan-1-ol . It is also related to or classified as dodecanoate ester  .
The molecule [H][C@@]12CCCC[C@@]11CCN[C@@H]2Cc2ccccc12 [H][C@@]12CCCC[C@@]11CCN[C@@H]2Cc2ccccc12 is morphinan. It is also related to or classified as morphinane alkaloid , isoquinoline alkaloid fundamental parent .
The molecule CCCCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxypalmitoyl-CoA. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxypalmitoyl-CoA.
The molecule [C@@]12([C@]([C@H](CC1)C)(C(OC=C2C)=O)[H])[H] [C@@]12([C@]([C@H](CC1)C)(C(OC=C2C)=O)[H])[H] is A cyclopentapyran that is (4aR,7aS)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by an oxo group and at positions 4 and 7 by methyl groups, respectively (the 4aR,7S,7aS-diastereomer). An iridoid monoterpenoid isolated from several Nepeta plant species. It has the role of plant metabolite . It is also related to or classified as cyclopentapyran , iridoid monoterpenoid .
The molecule O(CC)C(=O)C=1C=COC1 O(CC)C(=O)C=1C=COC1 is Ethyl 3-furoate. Its functional parent is 2-furoic acid . It is also related to or classified as carboxylic ester  .