mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H](/C=C/C(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a 3beta-sterol having double bonds in the 5-, 7- and 22-positions and a methylene group at position 24. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a hydride of a 5alpha-ergostane.
The molecule <smiles>CC1=CC(=C(C2=C1C(=CC(=O)O2)OC)C3=C(C=C(C4=C3OC(=O)C=C4OC)C)O)O</smiles> is a member of the class of 8,8'-bicoumarins that is kotanin in which the methoxy groups at the 7 and 7' positions are replaced by hydroxy groups. A fungal metabolite, its isolation from Aspergillus niger was first reported in 1979. It has a role as an Aspergillus metabolite. It is a conjugate acid of an orlandin(1-).
The molecule <smiles>O=C1NCC(=O)N2[C@]1(O)CCC2</smiles> is Cyclo-(2-hydroxy-Pro-Gly). Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@H]1C(=O)N2[C@H](N1)[C@]3(C[C@@H]4C(=O)N[C@@](O3)(C5=NC6=CC=CC=C6C(=O)N45)C)C7=CC=CC=C72</smiles> is a fumiquinazoline obtained by oxidative spirocyclisation of fumiquinazoline A. It is a fumiquinazoline, an imidazoindole, an oxaspiro compound, an azaspiro compound and an organic heteroheptacyclic compound.
The molecule <smiles>CCCN1CCCC[C@H]1C(=O)NC2=C(C=CC=C2C)C</smiles> is a piperidinecarboxamide-based amide-type local anaesthetic (amide caine) in which (S)-N-propylpipecolic acid and 2,6-dimethylaniline are combined to form the amide bond. It has a role as a local anaesthetic. It is a piperidinecarboxamide and a ropivacaine.
The molecule <smiles>CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.[Cl-]</smiles> is an organic chloride salt having methyltrioctylammonium as the cation. It has a role as a phase-transfer catalyst. It is a quaternary ammonium salt and an organic chloride salt. It contains a methyltrioctylammonium.
The molecule <smiles>COC1=C(C=C(C=C1)C(=O)NC(=S)NCCO)Br</smiles> is 3-bromo-N-[(2-hydroxyethylamino)-sulfanylidenemethyl]-4-methoxybenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CCC(CCl)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 a role as a human metabolite. It is an organochlorine compound, a secondary alcohol and a volatile organic compound.
The molecule <smiles>C1CN(CC2=CC=CC=C21)C(=O)[C@@H]3[C@H]([C@@H]4CN5C(=O)C=CC=C5[C@H]3N4)CO</smiles> is LSM-11427. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(C)CCN</smiles> is a primary aliphatic amine that is butan-1-amine carrying a methyl substituent at position 3. It has a role as a plant metabolite and a bacterial metabolite.
The molecule <smiles>C[C@@H]1/C=C/C[C@@]([C@@H](C[C@H](C(=C)[C@@H]([C@H]2[C@H]([C@](C[C@@]2(C1=O)OC(=O)C)(C)OC(=O)C3=CN=CC=C3)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C4=CN=CC=C4)(C)OC(=O)C</smiles> is a member of pyridines, an acetate ester, a macrocycle and a carbobicyclic compound. It has a role as a plant metabolite.
The molecule <smiles>CCCCCC/C=C\\C=C\\CC(=O)O</smiles> is a medium-chain polyunsaturated fatty acid that is dodecanoic acid containing two double bonds at positions 3 and 5 (the 3E,5Z-geoisomer). It is a medium-chain fatty acid, a polyunsaturated fatty acid and a straight-chain fatty acid. It is a conjugate acid of a (3E,5Z)-dodecadienoate.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O)CO)O)O</smiles> is a glycosylgalactose derivative consisting of D-galactose having an alpha-D-N-acetylgalactosaminyl residue attached at the 3-position. It is an amino disaccharide and a glycosylgalactose derivative.
The molecule <smiles>CSCCCCCCCCC(C(=O)O)NO</smiles> is an N-hydroxy-alpha-amino acid having a 9-thiadecyl substituent at the 2-position. It derives from a hexahomomethionine. It is a conjugate acid of a N-hydroxyhexahomomethioninate.
The molecule <smiles>CC1=CC2=C([C@@H]3[C@@H]4[C@H]5C6=C(C(=C7C(=C6[C@@H](N4[C@H]([C@H](C2)N3C)O)COC(=O)[C@@]8(CS5)C9=CC(=C(C=C9CCN8)O)OC)OCO7)C)OC(=O)C)C(=C1OC)O</smiles> is a tetrahydroisoquinoline alkaloid obtained from a Caribbean tunicate Ecteinascidia turbinata. Used for the treatment of soft tissue sarcoma and relapsed ovarian cancer. It has a role as an antineoplastic agent, a marine metabolite, an anti-inflammatory agent and an angiogenesis modulating agent. It is an organic heteropolycyclic compound, an azaspiro compound, an oxaspiro compound, a bridged compound, a lactone, a polyphenol, an acetate ester, a hemiaminal, an organic sulfide, a tertiary amino compound and an isoquinoline alkaloid.
The molecule <smiles>NC(=O)NN=Cc1ccc(o1)[N+]([O-])=O</smiles> is A semicarbazone resulting from the formal condensation of semicarbazide with 5-nitrofuraldehyde. A broad spectrum antibacterial drug, although with little activity against Pseudomonas species, it is used as a local application for burns, ulcers, wounds and skin infections. It has the role of antibacterial drug. It is also related to or classified as semicarbazone . It is also related to or classified as nitrofuran antibiotic.
The molecule <smiles>OC(C/C=C\C(O)/C=C\CC)C=C</smiles> is A glycol that is (5Z,8Z)-1,5,8-undecatriene with the two hydroxy substituents located at positions 3 and 7. It is also related to or classified as glycol . It is also related to or classified as secondary alcohol . It is also related to or classified as olefinic compound.
The molecule <smiles>CCOC(=O)C1=C(SC(=N1)NCCC2=CC=CC=C2)C</smiles> is 5-methyl-2-(2-phenylethylamino)-4-thiazolecarboxylic acid ethyl ester. It is also related to or classified as aromatic carboxylic acid, thiazoles.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=C4</smiles> is N-[(5S,6S,9S)-8-benzoyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)OC)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)O)O</smiles> is a carboxylic ester that is the methyl ester of (1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylic acid. It is a tetracenomycin, a polyphenol, a carbopolycyclic compound, a member of tetracenequinones and a methyl ester.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O</smiles> is a glycosyl alditol consisting of galactitol having a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl group attached at the 6-position. It derives from a galactitol.
The molecule <smiles>C[Si](C)(C)Cl</smiles> is a silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications. It has a role as a chromatographic reagent.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 2,2,2-trifluoro-N-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=CCC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C</smiles> is a member of the class of chalcones that consists of trans-chalcone substituted by hydroxy groups at positions 4 and 2', a prenyl group at position 3' and a beta-D-glucopyranosyloxy group at position 4'. Isolated from the stem barks of Maclura tinctoria, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a member of chalcones, a polyphenol, a beta-D-glucoside and a monosaccharide derivative. It derives from a trans-chalcone.
The molecule <smiles>CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC</smiles> is a diterpene alkaloid with formula C32H45NO10 that is isolated from several Aconitum species. It has a role as a plant metabolite and a phytotoxin. It is a benzoate ester, a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a tetrol and a tertiary amino compound. It derives from a hydride of an aconitane.
The molecule <smiles>O1C(OCC1)CCCCCC#C</smiles> is A member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by a 6-heptynyl group.   It is also related to or classified as terminal acetylenic compound . It is also related to or classified as dioxolane, cyclic acetal.
The molecule <smiles>CC(=O)N[C@@H](CCC(=O)OP(=O)([O-])[O-])C(=O)[O-]</smiles> is trianion of N-acetyl-L-gamma-glutamyl phosphate arising from deprotonation of carboxy and phosphate groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and a N-acyl-L-alpha-amino acid anion. It is a conjugate base of a N-acetyl-L-gamma-glutamyl phosphate.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A dihydroceramide in which the ceramide N-acyl group is specified as 2-hydroxytetracosanoyl. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is sphinganine. It is also related to or classified as N-(2-hydroxyacyl)sphinganine .
The molecule <smiles>COC1=CC=CC=C1NC(=O)C(=CC2=C(C=CC(=C2)[N+](=O)[O-])N3CCCC3)C#N</smiles> is 2-cyano-N-(2-methoxyphenyl)-3-[5-nitro-2-(1-pyrrolidinyl)phenyl]-2-propenamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides.
The molecule <smiles>CC(C)CC[N+]([O-])=O</smiles> is A primary nitroalkane that is 2-methylbutane substituted by a nitro group at position 4. It is a herbivore-induced plant volatile found in the leaves of Oenothera biennis. It has the role of plant metabolite. It is also related to or classified as primary nitroalkane . It is also related to or classified as volatile organic compound.
The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(3-fluorophenyl)-3-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](C(=O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)COP(=O)(O)O)O)NC(=O)C</smiles> is a N-acetylmuramic acid 6-phosphate. It derives from a N-acetyl-beta-D-muramic acid. It is a conjugate acid of a N-acetyl-beta-muramate 6-phosphate.
The molecule <smiles>C1CC2CCC1C2</smiles> is a cyclic hydrocarbon consisting of cyclohexane with a methylene bridge linking positions 1 and 4. It is a bridged compound and a cyclic hydrocarbon.
The molecule <smiles>C1[NH2+]C(CC1)C2=CN=CC=C2</smiles> is the conjugate acid of nornicotine; major microspecies at pH 7.3. It is also related to or classified as pyridine alkaloid, pyrrolidine alkaloid.
The molecule <smiles>C1=C(C=CC=C1C(=O)OCC)N</smiles> is A benzoate ester that is the ethyl ester of 3-aminobenzoic acid. Used (in the form of its methanesulfonate salt) as an anaesthetic for fish. It has the role of general anaesthetic. Its functional parent is 3-aminobenzoic acid. It is also related to or classified as benzoate ester, substituted aniline.
The molecule <smiles>C1=C(OC=C1COP(=O)(O)OP(=O)(O)O)CN</smiles> is a member of the class of furans that is 2-furylmethylamine substituted at position 4 by a diphosphooxymethyl group. It has a role as a bacterial metabolite. It is a member of furans, an organic diphosphate and a primary amino compound. It is a conjugate acid of a [5-(ammoniomethyl)-3-furyl]methyl diphosphate(2-).
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O</smiles> is a purine 2'-deoxyribonucleoside 5'-monophosphate having adenine as the nucleobase. It has a role as a fundamental metabolite. It is a purine 2'-deoxyribonucleoside 5'-monophosphate and a 2'-deoxyadenosine 5'-phosphate. It is a conjugate acid of a 2'-deoxyadenosine 5'-monophosphate(2-).
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)CC#N</smiles> is an aliphatic nitrile that is 2-methylpropane substituted by a cyano group at position 1. It has the role of plant metabolite.  It is also related to or classified as aliphatic nitrile . It is also related to or classified as volatile organic compound.
The molecule <smiles>CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)O</smiles> is a monocarboxylic acid that is a 2-fluoro-[1,1'-biphenyl-4-yl] moiety linked to C-2 of propionic acid. A non-steroidal anti-inflammatory, analgesic and antipyretic, it is used as a pre-operative anti-miotic as well as orally for arthritis or dental pain. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is a fluorobiphenyl and a monocarboxylic acid. It derives from a propionic acid. It derives from a hydride of a biphenyl.
The molecule <smiles>C[NH+](C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2.C1=CC=C(C(=C1)C(=O)O)[O-]</smiles> is the salicylic acid salt of diphenhydramine. It has a role as a H1-receptor antagonist, an antiemetic, a sedative, an anti-allergic agent and a muscarinic antagonist. It is an organoammonium salt and a member of salicylates. It contains a diphenhydramine and a salicylate.
The molecule <smiles>C[C@H]1CCC/C=C/[C@H]2C=C[C@@H]([C@@H](O2)CC(=O)O1)O</smiles> is a macrolide that is 4,15-dioxabicyclo[9.3.1]pentadeca-9,12-dien-3-one substituted by a hydroxy group at position 14 and a methyl group at position 5 (the 1S,5S,9E,11R,14S stereoisomer). It is isolated from the marine-derived fungus Aspergillus ostianus and exhibits cytotoxic activity against mouse lymphocytic leukemia cells (L1210). It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a bridged compound, a cyclic ether, a macrolide and a secondary alcohol.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)[O-])C</smiles> is the conjugate base of 3beta-hydroxyandrost-5-en-17-one 3-sulfate arising from deprotonation of the sulfate OH group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a dehydroepiandrosterone sulfate.
The molecule <smiles>[C@@]123[C@]4([C@@](CN(C1[C@]([C@@H]4OC)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)C5)(O)[C@@H]6OC(C7=CC=C(C=C7)OC)=O)[H])[H])OC(C)=O)[H])CC)(COC)[C@@H](C[C@@H]3OC)O)[H]</smiles> is A diterpene alkaloid with formula C35H49NO11 that is isolated from several Aconitum species. It has the role of antifeedant. It has the role of xenobiotic. It has the role of phytotoxin. It has the role of plant metabolite. It has the role of human urinary metabolite.  It is also related to or classified as tertiary alcohol .  It is also related to or classified as secondary alcohol .    It is also related to or classified as polyether . It is also related to or classified as acetate ester . It is also related to or classified as diterpene alkaloid, aromatic ether, bridged compound, benzoate ester, organic heteropolycyclic compound, tertiary amino compound.
The molecule <smiles>C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)[N+](=O)[O-])O)Br)Br)O)[N+](=O)[O-]</smiles> is a C-nitro compound which consists of a fluorescein skeleton substituted by bromo groups at positions 4 and 5 and nitro groups at positions 2 and 7. It is an organobromine compound, a C-nitro compound, an oxaspiro compound, a member of 2-benzofurans, a member of xanthenes and a lactone. It derives from a fluorescein. It is a conjugate acid of an eosin b(2-).
The molecule <smiles>C1=CC=C2C(=C1)C=CC=C2CC(=O)NC(CC(=O)N)C3=CC(=C(C=C3)NCCC4=CC=CC=C4F)[N+](=O)[O-]</smiles> is 3-[4-[2-(2-fluorophenyl)ethylamino]-3-nitrophenyl]-3-[[2-(1-naphthalenyl)-1-oxoethyl]amino]propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=CC(=CC=C1O)OS(=O)(=O)O</smiles> is an aryl sulfate that is quinol (hydroquinone) with one of the two hydroxy groups substituted by a sulfo group. It has a role as a human xenobiotic metabolite and a marine xenobiotic metabolite. It is an aryl sulfate and a member of phenols. It derives from a hydroquinone. It is a conjugate acid of a quinol sulfate(1-).
The molecule <smiles>CCCCC/C=C\\C=C\\[C@H](CCCCCCCC(=O)O)O</smiles> is a 9-HODE in which the 9-hydroxy group has S-stereochemistry. It is a conjugate acid of a 9(S)-HODE(1-). It is an enantiomer of a 9(R)-HODE.
The molecule <smiles>OC([C@H]([C@H](CC)C)N)=O</smiles> is the L-enantiomer of isoleucine. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of plant metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It has the role of algal metabolite. It is a conjugate acid of L-isoleucinate.  It is also related to or classified as isoleucine . It is also related to or classified as L-alpha-amino acid . It is also related to or classified as aspartate family amino acid, proteinogenic amino acid.
The molecule <smiles>C=CC1CN1</smiles> is a vinylaziridine that consists of aziridine having a single vinyl group located at position 2. It is a vinylaziridine and a member of 2-vinylaziridines.
The molecule <smiles>C([C@@H](NC(=O)C)CSC(C(CO)O)=O)(=O)O</smiles> is an S-substituted N-acetyl-L-cysteine that is the thioester obtained by formal condensation of the carboxy group of glyceric acid with the thiol group of N-acetyl-L-cysteine. Its functional parent is glyceric acid. It is also related to or classified as S-substituted N-acetyl-L-cysteine . It is also related to or classified as thioester .
The molecule <smiles>C1CNCCC1NC(=O)C2=C(C=NN2)NC(=O)C3=C(C=CC=C3F)F</smiles> is a member of the class of pryrazoles that is 4-amino-1H-pyrazole-3-carboxylic acid in which the primary amino group has been acylated by a 2,6-difluorobenzoyl group and in which the carboxylic acid has been converted to a carboxamide by formal condensation with the primary amino group of 4-aminopiperidine. It is a CDK1, CDK2 and CDK17 kinase inhibitor. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of piperidines, a member of pyrazoles, a secondary carboxamide and a difluorobenzene.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(N)=O</smiles> is A fatty amide derived from oleic acid. It has the role of plant metabolite. It has the role of human metabolite. It is also related to or classified as primary fatty amide .
The molecule <smiles>CC1=C(C(=C(C(=N1)N=NC2=C(C=C(C=C2)S(=O)(=O)O)S(=O)(=O)O)COP(=O)(O)O)C=O)O</smiles> is an arenesulfonic acid that is pyridoxal 5'-phosphate carrying an additional 2,4-disulfophenylazo substituent at position 6. It has a role as a purinergic receptor P2X antagonist. It is an arenesulfonic acid, a member of azobenzenes, a member of methylpyridines, a monohydroxypyridine, a pyridinecarbaldehyde and an organic phosphate. It derives from a pyridoxal 5'-phosphate. It is a conjugate acid of a 5'-phosphonatopyridoxal-6-azobenzene-2,4-disulfonate.
The molecule <smiles>C=O</smiles> is an aldehyde resulting from the formal oxidation of methanol. It has a role as a carcinogenic agent, an allergen, an EC 3.5.1.4 (amidase) inhibitor, a disinfectant, an environmental contaminant, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a one-carbon compound and an aldehyde.
The molecule <smiles>OC(CC#CC(O)/C=C/CC)C=C</smiles> is A glycol that is (8E)-undeca-1,8-dien-5-yne with the two hydroxy substituents located at positions 3 and 7. It is also related to or classified as glycol . It is also related to or classified as secondary alcohol . It is also related to or classified as acetylenic compound . It is also related to or classified as olefinic compound.
The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=NC5=C(N=CN=C54)N)COP(=O)(O)O[C@@H]6[C@H](O[C@H]([C@@H]6O)N7C=CC(=NC7=O)N)COP(=O)(O)O[C@@H]8[C@H](O[C@H]([C@@H]8O)N9C=CC(=NC9=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)CO)O)O</smiles> is an RNA fragment comprised of three guanosine, two adenosine and four cytidine residues connected by 3'->5' phosphodiester linkages in the sequence G-A-G-A-G-A-C-C-C-A-C.
The molecule <smiles>CCCCC/C=C\\C[C@@H]([C@H](C/C=C\\C/C=C\\CCCC(=O)[O-])O)O</smiles> is a (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoate obtained by deprotonation of the carboxy group of (5Z,8Z,11S,12S,14Z)-11,12-dihydroxyicosatrienoic acid; major species at pH 7.3. It is a conjugate base of a (5Z,8Z,11S,12S,14Z)-11,12-dihydroxyicosatrienoic acid. It is an enantiomer of a (5Z,8Z,11R,12R,14Z)-11,12-dihydroxyicosatrienoate.
The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O)CO)[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O</smiles> is A disaccharide that is alpha-D-mannopyranose in which the hydroxy group at position 2 has been converted into the corresponding beta-D-arabinopyranoside. Its functional parent is alpha-D-mannose. It is also related to or classified as glycosylmannose, beta-D-arabinopyranoside.
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-phenylbenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[NH+]1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C(=C(C=C5)OC)O)OCO3</smiles> is an organic cation that is the conjugate acid of bulbocapnine, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a bulbocapnine.
The molecule <smiles>CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O</smiles> is a 1,3-thiazolium cation that is the conjugate acid of thiamine(1+) monophosphate(1-). It has a role as a plant metabolite, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a thiamine(1+) monophosphate(1-).
The molecule <smiles>O=C1O[C@H](C)[C@H]([C@@H]1C)CO[C@@H]2O[C@H](C)[C@H]([C@@H]2C)COC(=O)C[C@@H]3[C@H](C(=O)CC3)C/C=C\CC</smiles> is Lasiojasmonate B. Its functional parent is jasmonic acid. It is also related to or classified as lipid .
The molecule <smiles>COC1=CC=CC2=C1CCCC2CCCN1CCN(CC1)C1CCCCC1</smiles> is A member of the class of tetralins that is tetralin that is substituted by 3-(4-cyclohexylpiperazin-1-yl)propyl and methoxy groups at positions 1 and 5, respectively. It is a sigma 2 (sigma2) receptor agonist (Ki = 0.68 nM) and exhibits antineoplastic and anti SARS-CoV-2 activities. It has the role of anticoronaviral agent. It has the role of sigma-2 receptor agonist. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It is also related to or classified as piperazines, aromatic ether, tetralins.