anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C1CN[C@@H]2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5 is an aporphine alkaloid that exhibits anti-cancer, trypanocidal and antiplasmodial activites. It has a role as an antineoplastic agent, a trypanocidal drug and an antiplasmodial drug. It is an oxacycle, an organic heteropentacyclic compound and an aporphine alkaloid. It derives from a hydride of an aporphine.
The molecule CCC(=O)OP([O-])([O-])=O CCC(=O)OP([O-])([O-])=O is dianion of propanoyl phosphate arising from deprotonation of both OH groups of the phosphate. It is also related to or classified as organophosphate oxoanion .
The molecule [C@@]12([C@@](C3=C(C=C(OS(=O)(=O)O)C=C3)CC1)(CC[C@]4([C@]2(CCC4=O)[H])C)[H])[H].C1CNCCN1 [C@@]12([C@@](C3=C(C=C(OS(=O)(=O)O)C=C3)CC1)(CC[C@]4([C@]2(CCC4=O)[H])C)[H])[H].C1CNCCN1 is estropipate. Its functional parent is estrone . It is also related to or classified as steroid sulfate , piperazinium salt .
The molecule CC(C)c1ccc(C)cc1O CC(C)c1ccc(C)cc1O is A phenol that is a natural monoterpene derivative of cymene. It has the role of volatile oil component .  It is also related to or classified as phenols  . It is also related to or classified as monoterpenoid .
The molecule O([C@@H]1[C@H](O)C(O)[C@@H](OC1C)OCC2O[C@@H](OC3=C(OC=4C(C3=O)=C(O)C=C(O[C@@H]5OC([C@H](O)[C@H](O)C5O)C)C4)C6=CC=C(O)C=C6)C(O)C(O)[C@H]2O)[C@@H]7OC([C@H](O)[C@H](O)C7O)C O([C@@H]1[C@H](O)C(O)[C@@H](OC1C)OCC2O[C@@H](OC3=C(OC=4C(C3=O)=C(O)C=C(O[C@@H]5OC([C@H](O)[C@H](O)C5O)C)C4)C6=CC=C(O)C=C6)C(O)C(O)[C@H]2O)[C@@H]7OC([C@H](O)[C@H](O)C7O)C is Kaempferol 3-isorhamninoside-7-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule CC(=O)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C is a sulfone that is dapsone in which both of the amino groups been acetylation. An antimicrobial drug, it also has antimalarial activity. It has a role as an antimicrobial drug and an antimalarial. It is a sulfone, a secondary carboxamide, a member of acetamides and an anilide. It derives from a dapsone.
The molecule [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)\C=C\[C@H](C)C(C)C [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)\C=C\[C@H](C)C(C)C is A vitamin D supplement and has been isolated from alfalfa. It has the role of rodenticide . It has the role of bone density conservation agent . It has the role of nutraceutical . It has the role of plant metabolite . It is also related to or classified as vitamin D , seco-ergostane , hydroxy seco-steroid .
The molecule S(=O)(=O)(CC1=NC=C(C(OC)=C1C)C)C=2NC3=C(N2)C=CC(OC)=C3 S(=O)(=O)(CC1=NC=C(C(OC)=C1C)C)C=2NC3=C(N2)C=CC(OC)=C3 is Omeprazole sulfone. It is also related to or classified as sulfoxide  . It is also related to or classified as benzimidazoles .
The molecule [H][C@@]1(C[C@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5C[C@H]2N(CC[C@@]31c45)CC1CC1)[C@](C)(O)C(C)(C)C [H][C@@]1(C[C@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5C[C@H]2N(CC[C@@]31c45)CC1CC1)[C@](C)(O)C(C)(C)C is A morphinane alkaloid that is 7,8-dihydromorphine 6-O-methyl ether in which positions 6 and 14 are joined by a -CH2CH2- bridge, one of the hydrogens of the N-methyl group is substituted by cyclopropyl, and a hydrogen at position 7 is substituted by a 2-hydroxy-3,3-dimethylbutan-2-yl group. It is highly effective for the treatment of opioid use disorder and is also increasingly being used in the treatment of chronic pain. It has the role of kappa-opioid receptor antagonist . It has the role of opioid analgesic . It has the role of mu-opioid receptor agonist . It has the role of delta-opioid receptor antagonist . It is also related to or classified as morphinane alkaloid .
The molecule C=CCCC(=NO)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O is a desulfoglucosinolic acid resulting from the formal condensation of the thiol group of N-hydroxypent-4-enethioamide with beta-D-glucopyranose. It has a role as an Arabidopsis thaliana metabolite.
The molecule C1(=C(C=C(C)C=C1)OS([O-])(=O)=O)C(C)C C1(=C(C=C(C)C=C1)OS([O-])(=O)=O)C(C)C is A phenyl sulfate oxoanion that is the conjugate base of thymol sulfate, obtained by deprotonation of the sulfate group; major species at pH 7.3. It has the role of human xenobiotic metabolite . Its functional parent is thymol . It is also related to or classified as phenyl sulfate oxoanion  .
The molecule O=C1OCC2=CC[C@@H]3[C@@]([C@]2(C1)O)(CCC[C@@]3(C(=O)O)C)C O=C1OCC2=CC[C@@H]3[C@@]([C@]2(C1)O)(CCC[C@@]3(C(=O)O)C)C is Oidiolactone F. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule CC(C)[C@H]1CC[C@H](C)C[C@@H]1O CC(C)[C@H]1CC[C@H](C)C[C@@H]1O is A p-menthan-3-ol which has (1S,2R,5S)-stereochemistry. In contrast to (-)-menthol, the (+)-enantiomer occurs only rarely in nature. It is also related to or classified as p-menthan-3-ol  .
The molecule CCCCCCC=O is an n-alkanal resulting from the oxidation of the alcoholic hydroxy group of heptan-1-ol to the corresponding aldehyde. An endogenous aldehyde coming from membrane lipid oxidation, it is found in the blood of lung cancer patients and has been regarded as a potential biomarker of lung cancer. It has a role as a biomarker. It is a saturated fatty aldehyde, a n-alkanal and a medium-chain fatty aldehyde.
The molecule [Cl-].CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](C)C)c1ccc(cc1)N(C)C [Cl-].CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](C)C)c1ccc(cc1)N(C)C is an organic chloride salt that is the monochloride salt of crystal violet cation. It has been used in creams for the topical treatment of bacterial and fungal infections, being effective against some Gram-positive bacteria (notably Staphylococcus species) and some pathogenic fungi (including Candida species) but use declined following reports of animal carcinogenicity. It has also been used for dying wood, silk, and paper, as well as a histological stain. It has the role of antibacterial agent . It has the role of anthelminthic drug . It has the role of antifungal agent . It has the role of antiseptic drug . It has the role of histological dye . It is also related to or classified as organic chloride salt .
The molecule O=C1CCOC1 O=C1CCOC1 is an oxalane substituted by an oxo group at position 3. Its functional parent is oxolane . It is also related to or classified as tetrahydrofuranone .
The molecule [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CC=2C=CC=CC2 [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CC=2C=CC=CC2 is an aralkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 2-phenyl-N-(sulfooxy)ethanimidoyl group at the anomeric sulfur. Its functional parent is (Z)-desulfoglucotropeolin . Its functional parent is desulfoglucotropeolin . It is a conjugate acid of glucotropeolin(1-) . It is also related to or classified as benzenes , aralkylglucosinolic acid .
The molecule [H][C@]12CC[C@]3([H])[C@@]4(C)CCCC(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CCC(C)(C)C[C@@]21[H] [H][C@]12CC[C@]3([H])[C@@]4(C)CCCC(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CCC(C)(C)C[C@@]21[H] is oleanane. It is also related to or classified as triterpene  . It is also related to or classified as terpenoid fundamental parent .
The molecule CC1=C(C(=O)C(=C(C1=O)OC)OC)C/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 is a compound whose structure comprises a 2,3-dimethoxy-5-methylbenzoquinone nucleus, common to ubiquinones; and a side chain of seven isoprenoid units.
The molecule [H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COS([O-])(=O)=O [H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COS([O-])(=O)=O is conjugate base of D-glucose 6-sulfate; major species at pH 7.3. It is also related to or classified as organosulfate oxoanion  .
The molecule O=C1N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(N[C@H]1C(C)C)=O)CC2=CC=CC=C2)C)CC3=COC=C3)CC4=CC=CC=C4)C O=C1N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(N[C@H]1C(C)C)=O)CC2=CC=CC=C2)C)CC3=COC=C3)CC4=CC=CC=C4)C is Endolide C. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule O=C(C1=C(O)C(=C(OC)C=C1O)C[C@@H](C(=C)C)CC=C(C)C)/C=C/C2=C(O)C=C(O)C=C2 O=C(C1=C(O)C(=C(OC)C=C1O)C[C@@H](C(=C)C)CC=C(C)C)/C=C/C2=C(O)C=C(O)C=C2 is (2 ́ ́S)-5 ́-Lavandulyl-4 ́-methoxy-2,4,2 ́,6 ́-tetrahydroxylchalcone. It is also related to or classified as chalcones  .
The molecule [C@@H](CO/C=C\CCCCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])O [C@@H](CO/C=C\CCCCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])O is A 1-(Z)-alk-1-enyl-sn-glycero-3-phosphocholine in which the alk-1-enyl group is specified as (1Z)-octadecenyl. It is also related to or classified as lysophosphatidylcholine P-18:0  .
The molecule C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)C C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)C is 1-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C(CCN)C[C@@H](C(=O)NCC(=O)O)N is a dipeptide formed from L-lysine and glycine residues. It has a role as a metabolite. It derives from a L-lysine and a glycine.
The molecule CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C is resmethrin. It has the role of agrochemical . It has the role of pyrethroid ester insecticide . Its functional parent is chrysanthemic acid . It is also related to or classified as furans , cyclopropanecarboxylate ester .
The molecule C12=C3C(=CC=C2OC(CC1)(C)C)[C@]4([C@@](O3)(C=5C=CC(O)=CC5OC4)[H])[H] C12=C3C(=CC=C2OC(CC1)(C)C)[C@]4([C@@](O3)(C=5C=CC(O)=CC5OC4)[H])[H] is A prenylated member of the class of  pterocarpans and an organic heteropentacyclic compound that is 2,3,6b,12b-tetrahydro-1H,7H-chromeno[6',5':4,5]furo[3,2-c]chromen-10-ol in which both of the hydrogens at position 3 have been replaced by methyl groups (the R,R stereoisomer). It is found in found in the seeds of Phaseolus vulgaris (French bean)  and in the stems of Erythrina subumbrans. It has the role of plant metabolite . It is also related to or classified as pterocarpans  . It is also related to or classified as phenols  . It is also related to or classified as organic heteropentacyclic compound .
The molecule CC(C)C[C@H](NC(=O)CN)C(O)=O CC(C)C[C@H](NC(=O)CN)C(O)=O is A dipeptide composed of glycine and L-leucine joined by a peptide linkage. It has the role of metabolite . Its functional parent is glycine . Its functional parent is L-leucine . It is also related to or classified as dipeptide  .
The molecule CN(C)CC1=CNC2=CC=CC=C21 is an aminoalkylindole that is indole carrying a dimethylaminomethyl substituent at postion 3. It has a role as a plant metabolite, a serotonergic antagonist, an antiviral agent and an antibacterial agent. It is an aminoalkylindole, an indole alkaloid and a tertiary amino compound. It is a conjugate base of a gramine(1+).
The molecule C(CC[NH3+])CC[NH+](C)C C(CC[NH3+])CC[NH+](C)C is major microspecies at pH 7.3. Its functional parent is cadaverine(2+) . It is also related to or classified as secondary ammonium ion  .
The molecule C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H]([C@@H]([C@@]2(C[C@@H](C1)O)[H])O)O)[H])(CC[C@]4([H])[C@@H](CCC([O-])=O)C)[H])C)[H])C C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H]([C@@H]([C@@]2(C[C@@H](C1)O)[H])O)O)[H])(CC[C@]4([H])[C@@H](CCC([O-])=O)C)[H])C)[H])C is A bile acid anion that is the conjugate base of hyocholic acid, obtained bye deprotonation of the carboxy group; major species at pH 7.3. It has the role of mouse metabolite . It has the role of human urinary metabolite . It has the role of rat metabolite . It is also related to or classified as bile acid anion .
The molecule CC1([C@H]([C@H]1C(=O)O)C=C(Br)Br)C is an organobromine compound consisting of cyclopropanecarboxylic acid having a 2,2-dibromovinyl group at the 3-position and two methyl groups at the 2-position. It is an organobromine compound and a monocarboxylic acid. It derives from a cyclopropanecarboxylic acid.
The molecule C/C(=C\\CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/CO is an N-glycosylzeatin that is trans-zeatin having a beta-D-glucopyranosyl residue attached at position N-9. It has a role as a plant metabolite. It is a N-glycosylzeatin and a glucosyl-N(6)-isopentenyladenine.
The molecule C(=O)(CCN)N[C@@H](CCCCN)C(=O)[O-].[H+] C(=O)(CCN)N[C@@H](CCCCN)C(=O)[O-].[H+] is A dipeptide zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of beta-alanyl-L-lysine. It is also related to or classified as dipeptide zwitterion  .
The molecule CCC1CC1C/C=C\\C[C@H]([C@@H](CC)C(=O)[O-])O is the conjugate base of alpha-mycolic acid type-3 (V). A class of mycolic acids characterized by the presence of a proximal cis C=C double bond and a distal cis-cyclopropyl group in the meromycolic chain.
The molecule O=C1OC(C2=CC=C(OC)C=C2)=CC3=C1C[C@@H]4[C@@]5([C@](O)(C([C@H](O)CC5)(C)C)CC[C@]4(O3)C)C O=C1OC(C2=CC=C(OC)C=C2)=CC3=C1C[C@@H]4[C@@]5([C@](O)(C([C@H](O)CC5)(C)C)CC[C@]4(O3)C)C is Arisugacin E. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule CCCCCCC(N)C(O)=O CCCCCCC(N)C(O)=O is an alpha-amino fatty acid that is caprylic acid which is substituted at position 2 by an amino group. It has the role of human metabolite . It is a conjugate acid of 2-aminooctanoate . It is also related to or classified as alpha-amino fatty acid .
The molecule CC(C)C(C(O)=O)c1ccc(Cl)cc1 CC(C)C(C(O)=O)c1ccc(Cl)cc1 is A monocarboxylic acid consisting of isovaleric acid having a 4-chlorophenyl group at the 2-position. Its functional parent is isovaleric acid . It is also related to or classified as monocarboxylic acid , monochlorobenzenes .
The molecule C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O is enalapril in which the ethyl ester group has been hydrolysed to the corresponding carboxylic acid. Enalaprilat is an angiotensin-converting enzyme (ACE) inhibitor and is used (often in the form of its prodrug, enalapril) in the treatment of hypertension and heart failure, for reduction of proteinuria and renal disease in patients with nephropathies, and for the prevention of stroke, myocardial infarction, and cardiac death in high-risk patients. Unlike enalapril, enalaprilat is not absorbed by mouth but is given by intravenous injection, usually as the dihydrate. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and an antihypertensive agent. It is a dicarboxylic acid and a dipeptide.
The molecule [H][C@]12CC(=O)OC[C@]11[C@@]3([H])CC[C@@](C)([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4ccoc4)[C@@]4(O[C@@H]4C(O)=O)[C@]3(C)C(=O)C[C@@]1([H])C(C)(C)O2 [H][C@]12CC(=O)OC[C@]11[C@@]3([H])CC[C@@](C)([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4ccoc4)[C@@]4(O[C@@H]4C(O)=O)[C@]3(C)C(=O)C[C@@]1([H])C(C)(C)O2 is limonin 17-beta-D-glucoside. Its functional parent is limonin . It is a conjugate acid of limonin 17-beta-D-glucoside(1-) . It is also related to or classified as beta-D-glucoside  .
The molecule C[C@]12CC[C@@H]([C@@H]1C[C@@H]([C@@]3([C@@H]2CC[C@H]4[C@]3([C@H](C[C@@H]5[C@@]4(CCCC5(C)C)C)O)C)C)O)C(C)(C)O is a hopanoid that is hopane substituted by hydroxy groups at positions 7, 15 and 22 respectively (the 7beta,15alpha-stereoisomer). It has been isolated from Hypocrella species. It has a role as a fungal metabolite. It is a hopanoid, a pentacyclic triterpenoid and a triol.
The molecule C(=O)([O-])C(CCCCCC)[NH3+] C(=O)([O-])C(CCCCCC)[NH3+] is an alpha-amino acid zwitterion that is 2-aminooctanoic acid in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as alpha-amino-acid zwitterion  .
The molecule CC1(C)C(\C=C(/Cl)C(F)(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 CC1(C)C(\C=C(/Cl)C(F)(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 is A carboxylic ester obtained by formal condensation between 3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropanecarboxylic acid and cyano(3-phenoxyphenyl)methanol. It has the role of agrochemical . It has the role of pyrethroid ester insecticide . It has the role of pyrethroid ester acaricide . Its functional parent is 3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropanecarboxylic acid . It is also related to or classified as nitrile  .  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 aromatic ether , cyclopropanecarboxylate ester .
The molecule C1=CC=C(C=C1)/C=C/CC[C@H](CCC2=CC(=C(C=C2)O)O)O is a diarylheptanoid that is (6E)-6-hepten-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a phenyl group at position 7 (the 3R- stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a secondary alcohol and a member of catechols.
The molecule O1C=2C(=C(OC)C(=C(OC)C2)C=3C(=O)C(OC)=C(OC3)C)C(=O)C=C1C4=CC=CC=C4 O1C=2C(=C(OC)C(=C(OC)C2)C=3C(=O)C(OC)=C(OC3)C)C(=O)C=C1C4=CC=CC=C4 is 5-O-Methylhoslundin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule N1([C@H](C2=C(CC1)C=C(C(=C2)O)OC)CC3=CC=C(C(=C3)OC)OC)C N1([C@H](C2=C(CC1)C=C(C(=C2)O)OC)CC3=CC=C(C(=C3)OC)OC)C is A benzylisoquinoline alkaloid that is 1,2,3,4-tetrahydroisoquinolin-7-ol which is substituted by 3,4-dimethoxybenzyl, methyl, and methoxy groups at positions 1, 2, and 6, respectively (the 1S enantiomer).   It is also related to or classified as phenols  . It is also related to or classified as benzylisoquinoline alkaloid , benzyltetrahydroisoquinoline , aromatic ether , tertiary amino compound .
The molecule CN1C(=O)C(SC1=O)NC2=CC=CC=C2C(=O)O CN1C(=O)C(SC1=O)NC2=CC=CC=C2C(=O)O is 2-[(3-methyl-2,4-dioxo-5-thiazolidinyl)amino]benzoic acid. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C[NH+]1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3C(=O)C=C4 is the conjugate acid of morphinone arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of a morphinone.
The molecule CC(=O)NCC[C@H]([NH3+])C([O-])=O CC(=O)NCC[C@H]([NH3+])C([O-])=O is zwitterionic form of N(4)-acetyl-L-2,4-diaminobutyric acid having an anionic carboxy group and a protonated nitrogen. It is also related to or classified as amino-acid zwitterion .
The molecule C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F is N-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule Oc1ccc(cc1)[C@@H](N1C[C@H](NC(=O)C(=N/[O-])\c2ccc(O)cc2)C1=O)C([O-])=O Oc1ccc(cc1)[C@@H](N1C[C@H](NC(=O)C(=N/[O-])\c2ccc(O)cc2)C1=O)C([O-])=O is A monocarboxylic acid anion obtained by deprotonation of the carboxy and oxime OH groups of nocardicin E. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of antimicrobial agent . It is also related to or classified as monocarboxylic acid anion  .
The molecule C[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O C[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O is A dipeptide formed from L-proline and L-alanine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .
The molecule C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3 C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3 is (3S,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCCC(C(C(/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O)O)O is a trihydroxyicosatrienoate that is the conjugate base of 13,14,15-trihydroxy-(5Z,8Z,11Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13,14,15-trihydroxy-(5Z,8Z,11Z)-icosatrienoic acid.
The molecule CCOC(=O)C1CCC(=O)CC1 CCOC(=O)C1CCC(=O)CC1 is an ethyl ester resulting from the formal condensation of the carboxy group of 4-oxocyclohexanecarboxylic acid with ethanol. Its functional parent is 4-oxocyclohexanecarboxylic acid .  It is also related to or classified as ethyl ester  . It is also related to or classified as cyclohexanones , cyclohexanecarboxylate ester .
The molecule CCOC(=O)C1=C(SC=C1C2=CC=CC=C2)NC(=O)C(=CC3=CC(=C(C=C3)OC)OC)C#N CCOC(=O)C1=C(SC=C1C2=CC=CC=C2)NC(=O)C(=CC3=CC(=C(C=C3)OC)OC)C#N is 2-[[2-cyano-3-(3,4-dimethoxyphenyl)-1-oxoprop-2-enyl]amino]-4-phenyl-3-thiophenecarboxylic acid ethyl ester. It is also related to or classified as secondary carboxamide  . It is also related to or classified as cinnamamides .
The molecule OC([C@@H](NC(=O)CCCCCCCCCCCCCCC)CS)=O OC([C@@H](NC(=O)CCCCCCCCCCCCCCC)CS)=O is A palmitoyl-L-cysteine in which the palmitoyl group is attached to the nitrogen via an amide linkage. It is also related to or classified as palmitoyl-L-cysteine .
The molecule CC1=CC(=C(N1CC2=CC=CO2)C)C(=O)COC(=O)C3=CC=NC=C3 CC1=CC(=C(N1CC2=CC=CO2)C)C(=O)COC(=O)C3=CC=NC=C3 is 4-pyridinecarboxylic acid [2-[1-(2-furanylmethyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester. It is also related to or classified as pyridines , aromatic carboxylic acid .
The molecule CCC1C(O1)C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-] is a docosanoid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoic acid.
The molecule CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(c1)S(N)(=O)=O CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(c1)S(N)(=O)=O is A sulfonamide formed by condensation of the carboxylic group of 4-chloro-3-sulfamoylbenzoic acid with the amino group of 2-methyl-2,3-dihydro-1H-indol-1-amine. It has the role of diuretic . It has the role of antihypertensive agent . Its functional parent is benzamide .  It is also related to or classified as sulfonamide  . It is also related to or classified as organochlorine compound  . It is also related to or classified as indoles .
The molecule C1=2C([O+]=C(C3=CC(=C(C(=C3)OC)O)O)C(=C1)[O-])=CC(=CC2[O-])O C1=2C([O+]=C(C3=CC(=C(C(=C3)OC)O)O)C(=C1)[O-])=CC(=CC2[O-])O is major microspecies at pH 7.3. It is also related to or classified as anthocyanidin betaine  .
The molecule C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4 C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4 is N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [C@@H](NC([C@H]1[NH2+]CCC1)=O)(C(=O)[O-])C [C@@H](NC([C@H]1[NH2+]CCC1)=O)(C(=O)[O-])C is A dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Pro-Ala. Major species at pH 7.3. It has the role of metabolite . It is also related to or classified as dipeptide zwitterion  .