mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[NH3+]c1cc(ccc1O)[As]=[As]c1ccc(O)c([NH3+])c1</smiles> is 3,3'-diarsene-1,2-diylbis(6-hydroxyanilinium). It is a conjugate acid of 4,4'-diarsene-1,2-diylbis(2-aminophenol). It is also related to or classified as diarsenes.
The molecule <smiles>O=C1O[C@@H]2C=3C(O[C@]4([C@@H]2C[C@@H](C)O4)C[C@@H]5OC(=O)CC5)=CC(=C6C3C1=C(O)C=C6C)OC</smiles> is Neonectriolide E. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>OP(O)(O)=O.C[C@H](COc1ccccc1Cc1ccccc1)N1CCCCC1</smiles> is an organoammonium phosphate resulting from the formal reaction of equimolar amounts of (R)-benproperine and phosphoric acid. It is also related to or classified as organoammonium phosphate.
The molecule <smiles>C=1(C=NC=2C(N1)=C3C(=CC2)N(C(=N3)NO)C)C</smiles> is an imidazoquinoxaline that is 3H-imidazo[4,5-f]quinoxaline substituted at positions 3 and 8 by methyl groups and at position 2 by a hydroxyamino group. The active metabolite of the dietary carcinogen MeIQx. It has the role of mutagen. It has the role of genotoxin. It has the role of carcinogenic agent. It has the role of human xenobiotic metabolite. It has the role of human urinary metabolite. It has the role of rat metabolite. Its functional parent is MeIQx. It is also related to or classified as hydroxylamine . It is also related to or classified as imidazoquinoxaline.
The molecule <smiles>Oc1cc(Cl)cc(Cl)c1O</smiles> is A dichlorocatechol carrying chloro groups at positions 3 and 5. It is also related to or classified as dichlorocatechol.
The molecule <smiles>COC(=O)/C=C/C1=C(C=CC(=C1)O)O</smiles> is a cinnamate ester that is the methyl ester of 2,5-dihydroxycinnamic acid. It has a role as a human urinary metabolite. It is a cinnamate ester, a member of hydroquinones and a methyl ester.
The molecule <smiles>[H]C(=O)N(Cc1cnc(C)nc1N)C(C)=C(CCOP(O)(O)=O)SC(=O)c1ccccc1</smiles> is A thioester that is a synthetic analogue of thiamine obtained by acylative cleavage of the thiazole ring and O-phospohorylation. It has the role of antioxidant. It has the role of protective agent. It has the role of nutraceutical. It has the role of immunological adjuvant. It has the role of provitamin B1. Its functional parent is thiamine(1+).    It is also related to or classified as thioester . It is also related to or classified as formamides, organic phosphate, aminopyrimidine.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3C(OC=C(C3=O)C4=CC(O)=C(OC)C=C4)=C2)CO</smiles> is Iristectorigenin A 7-O-glucoside. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>CC1=C(C(=C(C(=C1CC=C)C)OC)O)C</smiles> is a derivative of eugenol with methyl substituents at ring positions 3, 5 and 6. It derives from a eugenol.
The molecule <smiles>O1[C@H]([C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> is A D-gulofuranose that has beta configuration at the anomeric centre. It is also related to or classified as D-gulofuranose .
The molecule <smiles>CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC4=CNC5=CC=CC=C54)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of indol-3-ylacetic acid. It derives from a coenzyme A and an indole-3-acetic acid. It is a conjugate acid of an indol-3-ylacetyl-CoA(4-).
The molecule <smiles>N[C@@H](CCCNC(=N)N[N+]([O-])=O)C(O)=O</smiles> is an L-arginine derivative that is L-arginine in which the terminal nitrogen of the guanidyl group is replaced by a nitro group. It is also related to or classified as guanidines, N-nitro compound, non-proteinogenic L-alpha-amino acid, L-arginine derivative.
The molecule <smiles>BrC#C/C=C\C[C@@H]1O[C@H]1/C=C/[C@H](O)CCCCCCCC(=O)O</smiles> is 18-bromo-9-hydroxy-12,13-trans-epoxy-(10E,15Z)-octadeca-10,15-diene-17-ynoic acid methyl ester. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>C(\C=C/C=C/CCC)CCCCCCCC([H])=O</smiles> is A polyunsaturated fatty aldehyde that is hexadecadienal in which the two double bonds are located at positions 10 and 12 (the 10Z,12E-geoisomer). It is also related to or classified as polyunsaturated fatty aldehyde.
The molecule <smiles>O=C1C2=C(O)C(=CC=C2C(=O)C=3C1=CC4=C(O)C=C(C=C4C3O)C)[C@H]5C[C@@H](O)[C@H](O[C@@H]6O[C@H]([C@@H](O[C@@H]7O[C@H](C(=O)C=C7)C)CC6)C)[C@H](C5)C</smiles> is Grincamycin H. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>CC[C@@H]1CC[C@@H]2O[C@]3(CC[C@H](C)[C@H](C[C@@H](C)O)O3)[C@@H](C)[C@H](OC(=O)\C=C\[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@](C)(O)[C@@H](O)[C@H](C)C\C=C\C=C\1)[C@@H]2C</smiles> is an oligomycin with formula C45H74011. An inhibitor of mitochondrial F1FO ATP synthase that induces apoptosis in a variety of cell types and exhibits antifungal, antitumour, and nematicidal activities, but its clinical application has been limited by poor solubility in water and other biocompatible solvents. It has the role of nematicide. It has the role of antineoplastic agent. It has the role of EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor. It is also related to or classified as oligomycin . It is also related to or classified as pentol . It is also related to or classified as diketone . It is also related to or classified as antibiotic antifungal agent.
The molecule <smiles>C1COC(=O)C1N</smiles> is a butan-4-olide having an amino substituent at the 2-position. It has a role as an Escherichia coli metabolite. It is a primary amino compound and a butan-4-olide. It is a conjugate base of a homoserinium lactone.
The molecule <smiles>[H][C@]12[C@H](C)Nc3nc(N)[nH]c(=O)c3N1CN([C@@H]2C)c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1</smiles> is trianion of 5,10-methylenetetrahydromethanopterin arising from deprotonation of phosphate and carboxy groups; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@@H]1[C@@H](C(=O)[C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O</smiles> is a doubly-charged nucleotide-sugar oxoanion arsing from deprotonation of the diphosphate OH groups of dTDP-3-dehydro-6-deoxy-alpha-D-galactose; major microspecies at pH 7.3. It is a conjugate base of a dTDP-3-dehydro-6-deoxy-alpha-D-galactose.
The molecule <smiles>O=C/1N2[C@@](O)(C(=O)N\C1=C/C=3C4=C(C=CC=C4)NC3C(C=C)(C)C)CCC2</smiles> is Brevianamide Q. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC1=C[C@H](O)[C@](O)(C=C1)C(O)=O</smiles> is the (1R,6S)-diastereomer of 1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid. It is a conjugate acid of (1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylate. It is also related to or classified as cis-1,6-dihydroxy-4-methylcyclohexa-2,4-dienecarboxylic acid.
The molecule <smiles>OC(=O)CCCC[C@@](O)(CC(O)=O)C(O)=O</smiles> is A chiral tricarboxylic acid in which a central carbon carries hydroxy, carboxy, carboxymethyl and 4-carboxybutyl substituents with R-configuration at the chiral centre. It is a conjugate acid of (2R)-trihomocitrate(3-). It is also related to or classified as tricarboxylic acid.
The molecule <smiles>FC(F)(F)C1(F)N2C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C1(F)F</smiles> is an organofluorine compound that is 4-methylquinolizidine in which all of the hydrogens are replaced by fluorines. It has the role of blood substitute. Its functional parent is 4-methylquinolizidine. It is also related to or classified as organofluorine compound .
The molecule <smiles>[H][C@]1(CC2=NCCc3cc(O)c(OC)cc23)C[C@]2([H])N(CCc3c(O)c(OC)c(OC)cc23)C[C@@H]1CC</smiles> is an isoquinoline alkaloid that is 1',2'-didehydroemetan bearing two hydroxy substituents at positions 6' and 9 as well as three methoxy substituents at positions 7', 10 and 11. It has the role of plant metabolite. It is also related to or classified as isoquinoline alkaloid, isoquinolines, polyphenol, aromatic ether, pyridoisoquinoline.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)CO)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)O)O</smiles> is a branched amino pentasaccharide consisting of the linear sequence beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-D-Glc having a Neu5Ac residue attached to the inner galactose via an alpha-(2->3) linkage. It is an amino pentasaccharide and a galactosamine oligosaccharide.
The molecule <smiles>OS(=O)(=O)O</smiles> is a sulfur oxoacid that consists of two oxo and two hydroxy groups joined covalently to a central sulfur atom. It has a role as a catalyst. It is a conjugate acid of a hydrogensulfate.
The molecule <smiles>ClC1=C(OC)C(O)=C(O)C=C1C</smiles> is Alcalinaphenol A. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>[H]</smiles> is monoatomic hydrogen. It is also related to or classified as monoatomic entity, elemental hydrogen.
The molecule <smiles>CC(\C=C\C1(O)C(C)=CC(=O)CC1(C)C)=C/C(O)=O</smiles> is an abscisic acid in which the two acyclic double bonds both have trans-geometry. It is a conjugate acid of 2-trans-abscisate. It is also related to or classified as abscisic acids .
The molecule <smiles>NC(=O)NC(=O)C([O-])=O</smiles> is the conjugate base of oxaluric acid; major species at pH 7.3. It is also related to or classified as 2-oxo monocarboxylic acid anion .
The molecule <smiles>C/C=C(/C(=C/C)/C1=CC=C(C=C1)O)\\C2=CC=C(C=C2)O</smiles> is an olefinic compound that is hexa-2,4-diene substituted by 4-hydroxyphenyl groups at positions 3 and 4 respectively. It has a role as a xenoestrogen. It is a member of phenols and an olefinic compound.
The molecule <smiles>O=C1N2[C@@H](C(=O)N[C@H]1C(C)C)CCC2</smiles> is Cyclo(D-Pro-L-Val). Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OC(=O)C[NH3+])O)O)N</smiles> is a zwitterion resulting from the transfer of a proton from the phosphate to the glycyl amino group of glycyl-AMP; major species at pH 7.3. It is a conjugate acid of a glycyl-AMP(1-). It is a tautomer of a glycyl-AMP.
The molecule <smiles>CC(\C=C\[C@@]1(O)C(C)=CC(=O)C[C@]1(C)CO)=C\C(O)=O</smiles> is the 8'-hydroxylated derivative of (+)-abscisic acid. Its functional parent is 2-cis-abscisic acid. It is a conjugate acid of (+)-8'-hydroxyabscisate. It is also related to or classified as apo carotenoid sesquiterpenoid.
The molecule <smiles>OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A glucopyranose having D-configuration. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is also related to or classified as D-glucose . It is also related to or classified as glucopyranose .
The molecule <smiles>Clc1cccc2cccnc12</smiles> is 8-chloroquinoline.  It is also related to or classified as organochlorine compound . It is also related to or classified as quinolines.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)OCC</smiles> is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (8Z,11Z,14Z,17Z)-icosatetraenoic acid with the hydroxy group of ethanol. It derives from an all-cis-8,11,14,17-icosatetraenoic acid.
The molecule <smiles>O=C(OCc1ccccc1)c1ccccc1</smiles> is A benzoate ester obtained by the formal condensation of benzoic acid with benzyl alcohol. It has been isolated from the plant species of the genus Polyalthia. It has the role of acaricide. It has the role of scabicide. It has the role of plant metabolite. Its functional parent is benzoic acid. It is also related to or classified as benzoate ester, benzyl ester.
The molecule <smiles>CCCCCCCCCCCCCCCC(O)C(N)CO</smiles> is an aminodiol that is octadecane bearing two hydroxy substituents at positions 1 and 3 as well as an amino substituent at position 2.  It is also related to or classified as sphingoid . It is also related to or classified as aminodiol.
The molecule <smiles>OC(=O)C(=O)Cc1cc(I)c(O)c(I)c1</smiles> is A derivative of pyruvic acid carrying a 3,5-diiodo-4-hydroxyphenyl group at the 3-position. Its functional parent is pyruvic acid. It is a conjugate acid of (3,5-diiodo-4-oxidophenyl)pyruvate(2-). It is also related to or classified as organoiodine compound .
The molecule <smiles>C(C[C@@H](C(=O)[O-])N)CN=C(N)N</smiles> is an L-alpha-amino acid anion that is the conjugate base of L-arginine; obtained by deprotonation of the carboxy group. It is an argininate and a L-alpha-amino acid anion. It is a conjugate base of a L-arginine. It is an enantiomer of a D-argininate.
The molecule <smiles>O=C1C(C2=CC=C(O[C@@H]3O[C@H]([C@@H](O)[C@H](C3)O)C)C=C2)=COC4=C1C=CC(=C4)O[C@@H]5O[C@H]([C@@H](O)[C@H](C5)O)C</smiles> is Daidzein-4',7-di-(2-deoxy-alpha-L-fucopyranoside). It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>O=[Ti]=O</smiles> is A titanium oxide with the formula TiO2.  A naturally occurring oxide sourced from ilmenite, rutile and anatase, it has a wide range of applications. It has the role of food colouring. It is also related to or classified as titanium oxides.
The molecule <smiles>C1C(C(C(=CC1=O)C)(/C=C/C(=C/C(=O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C)O)(C)C</smiles> is an enoate ester that results from the condensation of the carboxylic acid group of 2-trans-abscisic acid with the anomeric hydroxy group of D-glucopyranose. It has the role of plant metabolite. Its functional parent is D-glucopyranose. Its functional parent is 2-trans-abscisic acid.  It is also related to or classified as enoate ester . It is also related to or classified as glucoside, O-acyl carbohydrate.
The molecule <smiles>C[C@H]1[C@H]2[C@@H](NC(=O)[C@@]23[C@@H](/C=C(/C[C@@H](C[C@@H](/C=C\\C(=O)O3)O)CO)\\C)C=C1C)CC(C)C</smiles> is a cytochalasin isolated from a fungus Phoma sp. that has been shown to possess potent inhibitory activity against HT-29 colonic adenocarcinoma cells. It has a role as an antineoplastic agent and a fungal metabolite. It is a cytochalasin, a macrolide antibiotic and an organic heterotricyclic compound.
The molecule <smiles>[Cl-].CCCCOc1cc(ccc1N)C(=O)OCC[NH+](CC)CC</smiles> is the monohydrochloride salt of oxybuprocaine. It has the role of local anaesthetic. It is also related to or classified as hydrochloride.
The molecule <smiles>O=C1O[C@@H]([C@H](O)C=2C1=C(O)C3=C(O)C(C4=C(O)C5=C(O)C=6C(=O)O[C@H](CCC(CC)C)[C@@H](C6C=C5C=C4OC)O)=C(OC)C=C3C2)CCC(CC)C</smiles> is Mycopyranone. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCC(=O)N(c1ccccc1)C1(CCN(CCn2nnn(CC)c2=O)CC1)COC</smiles> is A member of the class of piperidines that is piperidine having a 2-(4-ethyl-5-oxo-4,5-dihydro-1H-tetrazol-1-yl)ethyl group at the 1-position as well as N-phenylpropanamido- and methoxymethyl groups at the 4-position. It has the role of opioid analgesic. It has the role of central nervous system depressant. It has the role of intravenous anaesthetic. It has the role of peripheral nervous system drug. It has the role of mu-opioid receptor agonist. It is also related to or classified as anilide . It is also related to or classified as ether .  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as piperidines, tetrazoles, tertiary amino compound.
The molecule <smiles>O(C1C(O)C(O)C(OC1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)C=CC5=CC=C(O)C=C5)C6OC(C(O)C(O)C6O)CO</smiles> is [(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl][1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]oxidanium. It is also related to or classified as glycoside . It is also related to or classified as flavonoid .
The molecule <smiles>C1CCC2=NC3=CC=CC=C3C(=C2C1)N</smiles> is a member of the class of acridines that is 1,2,3,4-tetrahydroacridine substituted by an amino group at position 9. It is used in the treatment of Alzheimer's disease. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a member of acridines and an aromatic amine.
The molecule <smiles>O=C1C(C2=CC=C(O)C=C2)=COC3=C1C=CC(=C3)O[C@@H]4O[C@H]([C@@H](O)[C@H](C4)O)C</smiles> is Daidzein-7-(2-deoxy-alpha-L-fucopyranoside). It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=CC=C(C=C2)/C=C/C(=O)C3=C(O)C=C(O)C=C3)CO)C4OCC(O)(C4O)CO</smiles> is Licuroside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[C@]12([C@@](NC(N1)=O)(CS[C@H]2C(O)=O)[H])[H]</smiles> is A member of the class of thienoimidazoles that is 2-oxohexahydrothieno[3,4-d]imidazole carrying an additional carboxy group at position 4 (the 3aS,4R,6aR-diastereomer). It is also related to or classified as monocarboxylic acid, azabicycloalkane, thiabicycloalkane, thienoimidazole, ureas.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO</smiles> is N-[(2S,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as tertiary carboxamide . It is also related to or classified as pyrazines, ureas.
The molecule <smiles>C[C@H]1CC=C2[C@H]([C@]1(C)CCC(C)(C=C)O)CCCC2(C)C</smiles> is a bicyclic halimane-type diterpenoid produced by the pathogen Mycobacterium tuberculosis as a defense against macrophage attack. The structure was revised in 2010, having been initially thought to be tricyclic. The compound was originally named nosyberkol after it was first isolated in 2004 from a sponge, Raspailia sp., collected from the Nosy Be island of Madagascar. It has a role as a metabolite. It is a halimane diterpenoid, a tertiary alcohol and a carbobicyclic compound.
The molecule <smiles>O=C(N[C@H]([C@H](O)[C@H](O)CCCCCCCCCCCCCC)CO)[C@H](O)CCCCCCCCCCCCCCCCCCCCCC</smiles> is (2S, 3S, 4R)-2-[(2R)-2-hydroxytetracosanoylamino]-1, 3, 4-octadecanetriol. It is also related to or classified as N-acylphytosphingosine .
The molecule <smiles>CC(C)=CCCC(C)(O)C=C</smiles> is A monoterpenoid that is octa-1,6-diene substituted by methyl groups at positions 3 and 7 and a hydroxy group at position 3. It has been isolated from plants like Ocimum canum. It has the role of volatile oil component. It has the role of antimicrobial agent. It has the role of fragrance. 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 monoterpenoid.
The molecule <smiles>O=C1C2=C(O)C3=C(O[C@@H]4O[C@H]([C@H](O)[C@H]([C@H]4O)O)C)C=C(C)C=C3C=C2C(=O)C=5C1=C(O[C@@H]6O[C@H]([C@H](O)[C@H]([C@H]6O)O)C)C=CC5</smiles> is Tetracenoquinocin A. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>N[C@@H](Cc1cc(I)c(O)c(I)c1)C(O)=O</smiles> is A diiodotyrosine that is L-tyrosine carrying iodo-substituents at positions C-3 and C-5 of the benzyl group. It is an intermediate in the thyroid hormone synthesis. It has the role of mouse metabolite. It has the role of human metabolite. It is a conjugate acid of 3,5-diiodo-L-tyrosinate(1-). It is also related to or classified as diiodotyrosine, non-proteinogenic L-alpha-amino acid, L-tyrosine derivative.
The molecule <smiles>CC[C@@H]1[C@@H](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)[NH+](C)C)O)C)C)C</smiles> is an ammonium ion resulting from the protonation of the amino group of 10-deoxymethymycin. Major species at pH 7.3. It is an organic molecular entity and an ammonium ion derivative. It is a conjugate acid of a 10-deoxymethymycin.
The molecule <smiles>O=C1C2=C(C3=C(NC4=C3C[C@@H]5CC[C@@]6([C@@]([C@@]45C)(CC[C@H]7[C@@]68O[C@@H]8[C@@H]9O[C@H](C=C(C)C)OC([C@H]9O7)(C)C)C)O)C=C2)C[C@@H]%10[C@H]1C(OC%10(C)C)(C)C</smiles> is 31-epiLolitrem B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC[C@H]1CN2CCc3c(O)c(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1ccccc21</smiles> is A member of the class of beta-carbolines that is tubulosan bearing methoxy groups at positions 10 and 11 as well as a hydroxy group at position 9. It has the role of plant metabolite. Its functional parent is tubulosan.   It is also related to or classified as phenols . It is also related to or classified as isoquinoline alkaloid, isoquinolines, aromatic ether, secondary amino compound, tertiary amino compound, beta-carbolines.
The molecule <smiles>C[C@H]1[C@@H]([C@H](O[C@H]1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)OC)OC)C</smiles> is a lignan that is tetrahydrofuran substituted by methyl groups at positions 3 and 4 (relatively trans configuration), a 3,4-dimethoxyphenyl moiety at position 5 (relatively trans to the methyl group at position 4) and a 4-hydroxy-3-methoxyphenyl group at position 2 (relatively cis to the methyl group at position 3). Isolated from the aerial parts of Piper futokadsura, it exhibits inhibitory activity against production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a lignan, a member of methoxybenzenes, a member of oxolanes and a member of phenols.
The molecule <smiles>CC1(C)Oc2c(C=C1)c(=O)[nH]c1ccccc21</smiles> is Flindersine. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound, oxacycle.
The molecule <smiles>C1C[NH2+][C@H](C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O</smiles> is an organic cation that is the conjugate base of (S)-norcoclaurine: major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a (S)-norcoclaurine.
The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(C)O</smiles> is A 17beta-hydroxy steroid that is testosterone bearing a methyl group at the 17alpha position. It has the role of antineoplastic agent. It has the role of anabolic agent. It has the role of androgen. Its functional parent is testosterone. It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as enone .
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3C(O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino tetrasaccharide comprising N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and D-mannose residues linked sequentially (2->6), (1->4) and (1->2). It is also related to or classified as glucosamine oligosaccharide, neuraminic acids, amino tetrasaccharide.
The molecule <smiles>C[C@H]1C[C@H]([C@@](O[C@@H]1[C@H]2C[C@@H]([C@@H](O2)[C@@]3(CC[C@@H](O3)[C@@]4(CC[C@@]5(O4)C[C@@H]([C@H]([C@H](O5)[C@@H](C)[C@@H]6[C@@H]([C@@H]([C@H]([C@@](O6)([C@H](C)C(=O)[O-])O)C)OC)C)C)O)C)C)C)(C)O)C</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of mutalomycin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a mutalomycin.
The molecule <smiles>O=C1C(C2=CC=C(O[C@@H]3O[C@H]([C@@H](O)[C@H](C3)O)C)C=C2)=COC4=C1C=CC(=C4)O</smiles> is Daidzein-4'-(2-deoxy-alpha-L-fucopyranoside). It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.