mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C([C@H]([C@@H](C(=O)[O-])O)O)OP(=O)([O-])[O-]</smiles> is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and phosphate OH groups of 4-O-phosphono-D-threonic acid; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 4-phospho-D-threonic acid.
The molecule <smiles>Cn1c2ncn(CC(O)CO)c2c(=O)n(C)c1=O</smiles> is an oxopurine that is theophylline bearing a 2,3-dihydroxypropyl group at the 7 position. It has broncho- and vasodilator properties, and is used in the treatment of asthma, cardiac dyspnea, and bronchitis. It is also an ingredient in preparations that have been promoted for coughs. It has the role of bronchodilator agent. It has the role of vasodilator agent. It has the role of EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It has the role of muscle relaxant. It is also related to or classified as oxopurine, propane-1,2-diols.
The molecule <smiles>CC(C1=CC=C(C=C1)CC2CCCC2=O)C(=O)[O-].O.O.[Na+]</smiles> is a hydrate that is the dihydrate form of loxoprofen sodium. The parent acid, loxoprofen, is a prodrug that is rapidly converted into its active trans-alcohol metabolite following oral administration. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and an antipyretic. It contains a loxoprofen sodium.
The molecule <smiles>CC1=CC(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)O</smiles> is a tocopherol in which the chroman-6-ol core is substituted by methyl groups at positions 5 and 8. While it is found in low concentrations in many vegetable oils, only cottonseed oil contains significant amounts. It has a role as a plant metabolite and a food component.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CC)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxybutanoic acid. Its functional parent is 2-hydroxybutyric acid. It is a conjugate acid of 2-hydroxybutanoyl-CoA(4-). It is also related to or classified as hydroxy fatty acyl-CoA, short-chain fatty acyl-CoA.
The molecule <smiles>CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C(=C3S2)[N+](=O)[O-]</smiles> is an organic cation that is phenothiazin-5-ium substituted by dimethylamino groups at positions 3 and 7 as well as a nitro group at position 4. The chloride salt is the histological dye 'methylene green'.
The molecule <smiles>CC(C)(COP([O-])([O-])=O)[C@@H](O)C(=O)NCCC(=O)NCCS</smiles> is pantetheine 4'-phosphate(2-) with D (R) configuration at the 2' position. The dianion formed from D-pantetheine 4'-phosphate by deprotonation of the phosphate group; major microspecies at pH 7.3. It has the role of prosthetic group. It is also related to or classified as pantetheine 4'-phosphate(2-) .
The molecule <smiles>C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)C(F)(F)F)N)Cl)C(F)(F)F</smiles> is a member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, cyano, trifluoromethyl, and amino groups, respectively. It has a role as a marine xenobiotic metabolite. It is a member of pyrazoles, a dichlorobenzene, a member of (trifluoromethyl)benzenes and a nitrile.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is N-[(3R,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]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]-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>CC1=C(C(=CC=C1)O)O</smiles> is a methylcatechol carrying a methyl substituent at position 3. It is a xenobiotic metabolite produced by some bacteria capable of degrading nitroaromatic compounds present in pesticide-contaminated soil samples. It has a role as a bacterial xenobiotic metabolite.
The molecule <smiles>C1C2=C(C(=C(N2)CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C1N5)CCC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CCC(=O)[O-])CC(=O)[O-])CCC(=O)[O-])CC(=O)[O-])CCC(=O)[O-]</smiles> is an octacarboxylic acid anion obtained by deprotonation of all eight carboxy groups of uroporphyrinogen III. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a cyclic tetrapyrrole anion and an octacarboxylic acid anion. It is a conjugate base of a uroporphyrinogen III.
The molecule <smiles>C1([C@H](CCC1=O)CC(N[C@H](C(O)=O)[C@H](CC)C)=O)C/C=C\CC</smiles> is an L-isoleucine derivative resulting from the formal condensation of the carboxy group of (3R)-jasmonic acid with the amino group of L-isoleucine. It is a conjugate acid of N-[(3R)-jasmonyl]-L-isoleucinate. It is also related to or classified as fatty amide, N-acyl-L-alpha-amino acid, L-isoleucine derivative.
The molecule <smiles>CC(=CCC1=C(C=C2C(=C1OC)C=C(C(=O)O2)C3=C(C=C(C=C3)O)O)OC)C</smiles> is a member of the class of coumarins that is coumarin substituted by methoxy groups at positions 5 and 7, a prenyl group at position 6 and a 2,4-dihydroxyphenyl group at position 3. Isolated from Glycyrrhiza uralensis, it exhibits antibacterial activity. It has a role as a metabolite, an antibacterial agent and a plant metabolite. It is a member of coumarins, a member of hydroxyisoflavans and an aromatic ether.
The molecule <smiles>Cl[Au-](Cl)(Cl)Cl</smiles> is tetrachloroaurate(1-). It is also related to or classified as gold coordination entity, perchlorometallate anion.
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,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]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]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])[O-])O)O)O)OP(=O)([O-])[O-]</smiles> is a quadruply-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of alpha-D-glucose 1,6-bisphosphate; major species at pH 7.3. It has a role as an Escherichia coli metabolite and a human metabolite. It is a conjugate base of an alpha-D-glucose 1,6-bisphosphate.
The molecule <smiles>[C@H]1([C@H]([C@H](O)[C@H](O[C@H]1N2C=3C(N=C2)=C(NC/C=C(\C)/CO)N=CN3)CO)O)O</smiles> is an N-glycosylzeatin that is trans-zeatin having a beta-D-glucopyranosyl residue attached at position N-9. It has the role of plant metabolite. It is also related to or classified as glucosyl-N(6)-isopentenyladenine, N-glycosylzeatin.
The molecule <smiles>C1CN(CCN1CCCNC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl)CCCNC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])Cl</smiles> is 2-chloro-N-[3-[4-[3-[[(2-chloro-5-nitrophenyl)-oxomethyl]amino]propyl]-1-piperazinyl]propyl]-5-nitrobenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3(C=CC(=O)C=C3)O)O)O)O</smiles> is a beta-D-glucoside in which the anomeric position is substituted by a 4-hydroxyphenoxy residue and at position 6 by [(2E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoyl]oxy residue. Isolated from Grevillea, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is a beta-D-glucoside, a cyclic ketone, an enoate ester, a monosaccharide derivative and a member of phenols.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C3C(OC(CC3=O)C4=CC=C(OC)C=C4)=C(C(OC)=C2C)C)CO</smiles> is 5-Hydroxy-7,4'-dimethoxy-6,8-di-C-prenylflavanone 5-O-galactoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(CCCC1(C)C)C</smiles> is a fatty acid ester formed between stearic acid and all-trans-retinol. It derives from an all-trans-retinol and an octadecanoic acid.
The molecule <smiles>C[C@@]1(CSC(=N1)C(C)(C)[C@@H]([C@@H]2CSC(N2)[C@H]3CSC(=N3)C4=CC=CC=C4O)O)C(=O)O</smiles> is a member of the class of thiazolidines that is (4S)-4-methyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid which is substituted at position 2 by a (1S)-1-hydroxy-1-{(4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazolidin-4-yl}-2-methylpropan-2-yl group. A siderophore found in the gram-negative bacterium species, Yersinia enterocolitica and Yersinia pestis. It has a role as a siderophore and a bacterial metabolite. It is a member of phenols, a member of thiazolidines, a monocarboxylic acid and a secondary alcohol. It is a conjugate acid of a yersiniabactin(1-).
The molecule <smiles>C1([C@H](CCC1=O)CC(N[C@H](C(O)=O)[C@H](CC)C)=O)C/C=C\CCO</smiles> is an L-isoleucine derivative resulting from the formal condensation of the carboxy group of (3R)-12-hydroxyjasmonic acid with the amino group of L-isoleucine. It is a conjugate acid of N-[(3R)-12-hydroxyjasmonyl]-L-isoleucinate. It is also related to or classified as homoallylic alcohol . It is also related to or classified as fatty amide, N-acyl-L-alpha-amino acid, L-isoleucine derivative.
The molecule <smiles>CC1=CC=C(C=C1)C=NNC(=O)CN(CC2=CC=CC=C2)S(=O)(=O)C3=CC4=C(C=C3)OCCO4</smiles> is 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl-(phenylmethyl)amino]-N-[(4-methylphenyl)methylideneamino]acetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[NH3+][Co-3]([NH3+])([NH3+])([NH3+])([NH3+])[NH3+]</smiles> is A cobalt coordination entity consisting of six amino groups bound to a central cobalt atom. It is also related to or classified as cobalt coordination entity, trivalent inorganic cation.
The molecule <smiles>C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O</smiles> is a tetracycline used for treatment of infections caused by a variety of Gram positive and Gram negative microorganisms including Mycoplasma pneumoniae, Pasteurella pestis, Escherichia coli, Haemophilus influenzae (respiratory infections), and Diplococcus pneumoniae. It has a role as an antibacterial drug, a protein synthesis inhibitor, an antimicrobial agent, an anti-inflammatory drug and a bacterial metabolite. It is a tautomer of an oxytetracycline zwitterion.
The molecule <smiles>CC(CN)N</smiles> is a diamine that is propane substituted by amino groups at positions 1 and 2. Propylenediamine is commonly used as a bidentate ligand in the formation of coordination complexes. It has a role as a ligand.
The molecule <smiles>[H]C(=O)\C=C\CCCCCCCCC(O)=O</smiles> is A monounsaturated fatty acid comprising dodecanoic acid having a trans-double bond at the 10-position and a 12-oxo group. It has the role of plant hormone. Its functional parent is trans-10-dodecenoic acid.   It is also related to or classified as medium-chain fatty acid . It is also related to or classified as monounsaturated fatty acid, straight-chain fatty acid, oxo fatty acid.
The molecule <smiles>CC/C=C\\C(/C=C\\CC(C=C)O)O</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 a glycol, a secondary alcohol and an olefinic compound.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)COS(=O)(=O)[O-])OS(=O)(=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O</smiles> is a polysaccharide acid oxoanion arising from global deprotonation of the carboxylic and sulfonic acid groups of the repeating units in chondroitin 4',6'-disulfate; major species at pH 7.3. It derives from a chondroitin 6'-sulfate anion and a chondroitin 4'-sulfate anion.
The molecule <smiles>CCN1C(=C(C=N1)C(=O)C2=C(C(=C(C=C2)S(=O)(=O)C)OCCOC)C)OC(C)OC(=O)OC</smiles> is a benzoylpyrazole that is 1H-pyrazole substituted by an ethyl, 3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzoyl, and 1-[(methoxycarbonyl)oxy]ethoxy groups at positions 1, 4 and 5, respectively. It is an aromatic ether, a benzoylpyrazole, a carbonate ester, a member of toluenes, an aromatic ketone and a sulfone.
The molecule <smiles>C(=O)(O)C[C@H]1[C@@H](C(CC1)=O)C/C=C\CC</smiles> is an oxo monocarboxylic acid that is (3-oxocyclopentyl)acetic acid substituted by a (2Z)-pent-2-en-1-yl group at position 2 of the cyclopentane ring. It has the role of jasmonates. It is a conjugate acid of (+)-jasmonic acid anion. It is also related to or classified as oxo monocarboxylic acid, cyclopentanones.
The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@@H](N([C@H]3C#N)C(=O)CN4CCOCC4)CO</smiles> is (2R,3S,4R)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-1-[2-(4-morpholinyl)-1-oxoethyl]-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(C)C1=CC(=CC=C1)NC(=O)C[C@H]2CC[C@H]3[C@H](O2)COC4=C(C=C(C=C4)NC(=O)C5=NC=CN=C5)C(=O)N3C</smiles> is N-[(2R,4aS,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(3-propan-2-ylanilino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-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.
The molecule <smiles>Oc1ccc(cc1O)-c1oc2cc([O-])cc(O)c2c(=O)c1OS([O-])(=O)=O</smiles> is A flavonoid oxoanion arising from deprotonation of the 7-hydroxy and sufo groups of quercetin 3-sulfate; major species at pH 7.3. It is also related to or classified as aryl sulfate oxoanion . It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>CNC(=O)C[C@@H]1CC[C@H]2[C@@H](O1)COC3=C(C=C(C=C3)NC(=O)C4=CC(=CC(=C4)F)F)C(=O)N2C</smiles> is N-[(2S,4aS,12aR)-5-methyl-2-[2-(methylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,5-difluorobenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C1=CC(=CC=C1CC(=O)[O-])Cl</smiles> is a monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of 4-chlorophenylacetic acid. It has a role as a xenobiotic metabolite. It derives from an acetate. It is a conjugate base of a 4-chlorophenylacetic acid.
The molecule <smiles>C[C@@]12CCC3[C@]4(C=CC(=O)C(C4C=C[C@]3(C15C(O5)C(=O)O[C@H]2C6=COC=C6)C)(C)C)C</smiles> is 7DG (7-Desacetoxy-6,7-dehydrogedunin) is a protein kinase R (PKR) inhibitor. 7DG protects macrophages from lethal toxin-induced pyroptosis. It is also related to or classified as organic molecular entity.
The molecule <smiles>[C@H]1([C@H]([C@H](O)[C@H](O[C@H]1N2C=3C(N=C2)=C(NC\C=C(\C)/CO)N=CN3)CO)O)O</smiles> is an N-glycosylzeatin that is cis-zeatin having a beta-D-glucopyranosyl residue attached at position N-9. It has the role of plant metabolite. It is also related to or classified as glucosyl-N(6)-isopentenyladenine, N-glycosylzeatin.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(4S,7R,8S)-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]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1[C@@]2(C(=O)O[C@]3([C@@H](C4=C([C@]5(CC[C@]4([C@@]2(C3=C)C(=O)O1)C)C=CC(=O)OC5(C)C)C)O)C)O</smiles> is a meroterpenoid produced by Aspergillus nidulans. It has a pentacyclic structure which incorporates three lactone functionalities and a spiro union.
The molecule <smiles>[O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3)c2c1</smiles> is A 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one which is substituted at positions 5 and 7 by phenyl and nitro groups, respectively. It is used as a hypnotic for the short-term management of insomnia and for the treatment of epileptic spasms in infants (West's syndrome). It has the role of anticonvulsant. It has the role of sedative. It has the role of drug metabolite. It has the role of GABA modulator. It has the role of antispasmodic drug. It is also related to or classified as 1,4-benzodiazepinone, C-nitro compound.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N[C@@H]2CO)CN(CC(C)C)C(=O)C3=CC=CC=N3</smiles> is LSM-40132. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=CC=C(C=C1)C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=CC=C3CO)CO)O)O</smiles> is an aryl beta-D-glucoside that is salicin in which the hydrogen of the 2-hydroxy group is replaced by a benzoyl group. It is found in the leaves and bark of willows and poplars. It has a role as a plant metabolite. It is a member of benzyl alcohols, a benzoate ester, a monosaccharide derivative, an aryl beta-D-glucoside and an aromatic primary alcohol. It derives from a salicin.
The molecule <smiles>C\C=C\CCCCCCCCC(O)=O</smiles> is the trans isomer of 10-dodecenoic acid. It is also related to or classified as 10-dodecenoic acid .
The molecule <smiles>C=1[C@]2([C@]3([C@@]([C@H](OC(=O)CCCCCCCCC)[C@H]([C@@]2([C@]4([C@](C(=O)C(=C4)C)(CC1CO)O)[H])O)C)(C3(C)C)OC(=O)CCCCCCCCC)[H])[H]</smiles> is A phorbol ester that is phorbol in which the hydroxy groups at the cyclopropane ring juction (position 13) and the adjacent carbon (position 12) have been converted to the corresponding decanoate esters. A Trpv4-specific ligand. It has the role of TRPV4 agonist. It is also related to or classified as primary allylic alcohol . It is also related to or classified as tertiary alpha-hydroxy ketone .  It is also related to or classified as diester . It is also related to or classified as decanoate ester . It is also related to or classified as phorbol ester.
The molecule <smiles>COC1=C(C=C(C=C1)C=C2C(=O)N(C(=S)S2)CCC(=O)NC3=NCCS3)OC</smiles> is N-(4,5-dihydrothiazol-2-yl)-3-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCCC(O)CCCCCCCCCC</smiles> is A secondary fatty alcohol that is hexacosane substituted by a hydroxy group at position 11. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as hexacosanol.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=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</smiles> is a saturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of docosanoyl-CoA (behenoyl-CoA); major species at pH 7.3. It is a saturated fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It derives from a docosanoic acid. It is a conjugate base of a docosanoyl-CoA.
The molecule <smiles>CCC[C@@H]1C[C@H](N(C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)C(C)Cl</smiles> is a carbohydrate-containing antibiotic that is the semisynthetic derivative of lincomycin, a natural antibiotic. It has a role as a xenobiotic and an environmental contaminant. It is a carbohydrate-containing antibiotic, a S-glycosyl compound, a pyrrolidinecarboxamide, an organochlorine compound and a semisynthetic derivative. It derives from a lincomycin.
The molecule <smiles>[Cl-].CCCCOc1ccc(cc1)C(=O)CC[NH+]1CCCCC1</smiles> is the hydrochloride salt of dyclonine. It has the role of topical anaesthetic. It is also related to or classified as hydrochloride.
The molecule <smiles>NC(=[NH2+])NOCC[C@H]([NH3+])C([O-])=O</smiles> is an alpha-amino-acid cation that is the conjugate acid of L-canavanine; major species at pH 7.3. It is a conjugate acid of L-canavanine zwitterion. It is a conjugate acid of L-canavanine. It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]1OC=2C(=O)C3=C(OC2C4=CC=C(OC)C=C4)C(=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C=C3O)CC=C(C)C)C)[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O</smiles> is Epimedin B. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diglyceride in which the acyl groups at positions 1 and 2 are specifed as stearoyl and arachidonoyl respectively. It derives from an arachidonic acid and an octadecanoic acid.
The molecule <smiles>C/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a N-(sulfooxy)ethanimidoyl group at the anomeric sulfur. It is a conjugate acid of a glucocapparin(1-).
The molecule <smiles>N1(C=2C(=C(N=CN2)N)N=C1)[C@@H]3O[C@H](COP(O)(OC([C@@H](C)N)=O)=O)[C@H]([C@H]3O)O</smiles> is A purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the carboxylic acid group of D-alanine. Its functional parent is adenosine 5'-monophosphate. It is also related to or classified as purine ribonucleoside 5'-monophosphate, D-alanine derivative.
The molecule <smiles>C1=CC=C2C(=C1)N=C(S2)NNC(=O)C3=CC=C(C=C3)F</smiles> is N'-(1,3-benzothiazol-2-yl)-4-fluorobenzohydrazide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>N#COOC#N</smiles> is dioxidanedicarbonitrile. It is also related to or classified as nitrile . It is also related to or classified as organic peroxide.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)OC[C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O</smiles> is a glycoside composed of three beta-D-galactosyl residues and one galactitol unit all joined via (1->6)-linkages. It is a glycoside and a tetrasaccharide. It derives from a galactitol.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N</smiles> is a diadenosyl tetraphosphate compound having the two 5'-adenosyl residues attached at the P(1)- and P(4)-positions. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a P(1),P(4)-bis(5'-adenosyl) tetraphosphate(4-).
The molecule <smiles>CC[C@H]1CC[C@@H]2[C@@H]1C=C[C@H]([C@H]2C(=O)C3=CC=CN3)/C=C/C=C(\\CC)/[C@H]4[C@H](CC[C@@H](O4)[C@@H](C)C(=O)O)C</smiles> is an indene that is (3aS,7aR)-2,3,3a,4,5,7a-hexahydro-1H-indene which is substituted at the 2-pro-R position by a 1H-pyrrol-2-ylcarbonyl group, at the 9-pro-S position by an ethyl group, and at the 5-pro-R position by a hexa-1,3-dineyl group in which position 4 has been substituted by a (2R,3S,6R)-6-[(1R)-1-carboxyethyl]-3-methyltetrahydropyran-2-yl group. It exhibits activity against Gram-positive bacteria as well as antihypertensive and antitumour. It also functions as an effective growth promoter for ruminants. It has a role as a bacterial metabolite, an antibacterial agent, an antineoplastic agent, an animal growth promotant, an ionophore, an antihypertensive agent and an insecticide. It is a member of oxanes, an indene, an aromatic ketone and a monocarboxylic acid.
The molecule <smiles>CCC[C@H]1CCCCN1</smiles> is A 2-propylpiperidine that has S-configuration. It is also related to or classified as 2-propylpiperidine .
The molecule <smiles>C/C/1=C\\[C@H]([C@H]2[C@H](/C=C(\\[C@H](CC1)O)/C)OC(=O)C2=C)O</smiles> is a germacrane sesquiterpenoid in which the 10-membered ring contains one E- and one Z- double bond and is fused to a 3-methylenedihydrofuran-2(3H)-one moiety. It has been isolated from Artemesia arbuscala, Anthemis altissima and Tanacetum vulgare. It has a role as a metabolite. It is an organic heterobicyclic compound, a gamma-lactone, a diol and a germacrane sesquiterpenoid.