mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O</smiles> is a galloyl-beta-D-glucose compound having five galloyl groups in the 1-, 2-, 3-, 4- and 6-positions. It is a gallate ester and a galloyl beta-D-glucose. It is a conjugate acid of a 1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose(1-).
The molecule <smiles>Nc1ccn([C@@H]2O[C@H](CO)[C@H]3OP([O-])(=O)O[C@@H]23)c(=O)n1</smiles> is A 2',3'-cyclic nucleotide(1-) which is obtained from 2',3'-cyclic CMP by removal of a proton from the cyclic phosphate group. It is also related to or classified as 2',3'-cyclic nucleotide(1-) .
The molecule <smiles>S([C@@]1(NC(=O)[C@@H](CO)N(C1=O)OC)CC=2C3=C(C=CC=C3)NC2)C</smiles> is (+)-acrozine A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CN(CC([O-])=O)C(N)=N</smiles> is A monocarboxylic acid anion that is the conjugate base of creatine, obtained by deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>[H]C(=O)OP(O)([O-])=O</smiles> is formyl phosphate(1-). It is a conjugate acid of formyl phosphate(2-). It is also related to or classified as acyl monophosphate(1-) .
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@H]1OC)C)C)CC5=CN=CC=C5</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@@H](O)C[C@@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2</smiles> is the 3-alpha-hydroxy epimer of 6-deoxocathasterone. It is also related to or classified as (22S)-22-hydroxy C28-steroid .  It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as C28-steroid . It is also related to or classified as brassinosteroid, 22-hydroxy steroid.
The molecule <smiles>C[C@H](CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of bhas#16-CoA. It is also related to or classified as organic molecular entity.
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)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O</smiles> is an amino trisaccharide that is 2-acetamido-2-deoxy-alpha-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl and alpha-L-fucopyranosyl derivatives, respectively. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from a N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-alpha-D-glucosamine.
The molecule <smiles>CC1C(C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C6=CC=CC=C6)C</smiles> is a sesquiterpene alkaloid that is isolated from Tripterygium forrestii, Platanus chiapensis and Maytenus chiapensis. It has a role as a plant metabolite. It is an acetate ester, a benzoate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid.
The molecule <smiles>O=C(NC1=NC=CC=C1N2CCC(N)(C)CC2)C=3N=C(C=NC3N)C=4N=CC=CC4C(F)(F)F</smiles> is darovasertib is an orally available protein kinase C (PKC) inhibitor with potential immunosuppressive and antineoplastic activities. Upon oral administration, darovasertib inds to and inhibits PKC, which prevents the activation of PKC-mediated signaling pathways. This may lead to the induction of cell cycle arrest and apoptosis in susceptible tumor cells. It is also related to or classified as organic molecular entity.
The molecule <smiles>[C@H]1(C([O-])=O)CC[C@@H](O)CC1</smiles> is the conjugate base of cis-4-hydroxycyclohexane-1-carboxylic acid; major species at pH 7.3. Its functional parent is cyclohexanecarboxylate. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>C\C=C(/NC(=O)c1csc(n1)-c1csc(n1)-c1ccc2-c3nc(cs3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N\C(=C/C)c3nc(cs3)C(=O)N[C@H](C(C)C)c3nc(cs3)C(=O)N[C@@H]([C@@H](C)O)c3nc(cs3)-c2n1)C(=O)NC[C@H](C)O</smiles> is Micrococcin. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=1(C=C(OC(C1C)=O)/C(/C)=C/CO)OC</smiles> is A member of the class of nectriapyrones that is nectriapyrone that carries a hydroxy group at position 4. It is a fungal metabolite isolated from Diaporthe gulyae. It has the role of fungal metabolite. Its functional parent is nectriapyrone. It is also related to or classified as nectriapyrones.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C</smiles> is (4S,7S,8S)-14-[[(4-chloroanilino)-oxomethyl]amino]-N-(3,5-dimethyl-4-isoxazolyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1O[C@@H](O)[C@H](OC(C)=O)[C@H](O)[C@H]1O</smiles> is A monosaccharide derivative that is the 2-O-acetyl derivative of alpha-L-rhamnose. Its functional parent is alpha-L-rhamnopyranose. It is also related to or classified as O-acyl carbohydrate, monosaccharide derivative.
The molecule <smiles>C[C@H](CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of bhas#16. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylethanolamine 36:1 zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\COP(=O)(O)OP(=O)(O)O)/C)/C)/C)C</smiles> is a geranylgeranyl diphosphate. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a 2-cis,6-trans,10-trans-geranylgeranyl diphosphate(3-).
The molecule <smiles>C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)[C@H](O)C[C@H]1O</smiles> is A branched pentasaccharide consisting of alpha-L-rhamnose, alpha-D-galactose, alpha-D-mannose and alpha-L-rhamnose residues linked sequentially (1->3), (1->2) and (1->4), to the the mannose residue of which is also linked (1->3) an alpha-D-abequose residue; epitope of the O-antigen polysaccharide in Salmonella. It has the role of epitope. It is also related to or classified as pentasaccharide.
The molecule <smiles>[H][C@@]12C[C@H](C)[C@](OC(C)=O)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C</smiles> is the 17,21-diacetate derivative of diflorasone. It is used topically for its anti-inflammatory and antipruritic properties in the treatment of various skin disorders. It has the role of anti-inflammatory drug. It has the role of antipruritic drug. Its functional parent is acetic acid. Its functional parent is diflorasone.  It is also related to or classified as 11beta-hydroxy steroid .  It is also related to or classified as acetate ester .  It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as glucocorticoid, 20-oxo steroid, fluorinated steroid.
The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC=CC=N4</smiles> is (6R,7R,8S)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-4-[oxo(2-pyridinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>NC(=N)N[C@@H](CC(O)=O)C(O)=O</smiles> is an aspartic acid derivative comprising L-aspartic acid carrying an N-amidino substituent. It is a conjugate acid of N-amidino-L-aspartate(2-). It is a conjugate acid of N-amidino-L-aspartate(1-).  It is also related to or classified as N-amidinoaspartic acid . It is also related to or classified as L-aspartic acid derivative.
The molecule <smiles>CC(=O)N1[C@@H]([C@H]([C@@H]1CO)C2=CC=C(C=C2)C3=CC=CC(=C3)C#N)CN(C)C(=O)C</smiles> is N-[[(2S,3R,4R)-1-acetyl-3-[4-(3-cyanophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-methylacetamide. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>[25Mg]</smiles> is the stable isotope of magnesium with relative atomic mass 24.985837, 10.0 atom percent natural abundance and nuclear spin 5/2. It is also related to or classified as magnesium atom .
The molecule <smiles>C[C@H]1C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@H](O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O</smiles> is A macrolide that is oleandolide having a 2,6-dideoxy-alpha-L-arabino-hexopyranosyl (alpha-L-olivosyl) residue attached at position 3. It has the role of metabolite. Its functional parent is oleandolide. It is also related to or classified as glycoside . It is also related to or classified as macrolide . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>[C@@H]1(C=2C(NC(NC2)=O)=O)O[C@H](COP(OP(OP([O-])(=O)[O-])(=O)[O-])(=O)[O-])[C@H]([C@H]1O)O</smiles> is major species at pH 7.3. It is also related to or classified as nucleoside 5'-triphoshate(4-) .
The molecule <smiles>S([C@]1(NC(=O)[C@H](CO)N(C1=O)OC)CC=2C3=C(C=CC=C3)NC2)C</smiles> is (-)-acrozine A. 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](CCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#16 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is ascr#16. Its functional parent is (3R,9R)-3,9-dihydroxydecanoic acid. It is a conjugate acid of bhas#16(1-). It is also related to or classified as monocarboxylic acid, 3-hydroxy carboxylic acid, (omega-1)-hydroxy fatty acid ascaroside.
The molecule <smiles>CCCCCC1=CC(=C(C(=C1)O)[C@@H]2C=C(CC[C@H]2C(=C)C)CO)O</smiles> is a hydroxy-cannabidiol that is cannabidiol in which the methyl group that is attached to the double bond of the cyclohexene ring has been oxidised to the corresponding hydroxymethyl group. It is one of the main metabolites of cannabidiol by human liver microsomes, produced particularly by CYP2C19. It has a role as a human xenobiotic metabolite. It is a hydroxy-cannabidiol, an olefinic compound, a member of resorcinols and a primary alcohol.
The molecule <smiles>CC(=C)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3([C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)C)C</smiles> is a hopanoid that is hop-22(29)-ene substituted by beta-hydroxy groups at positions 3 and 7. It has been isolated from Hypocrella species. It has a role as a fungal metabolite. It is a hopanoid, a diol and a pentacyclic triterpenoid.
The molecule <smiles>O=C1C=CC(C=C1)C(=O)[O-]</smiles> is major microspecies at pH 7.3. It is also related to or classified as 4-oxo monocarboxylic acid anion.
The molecule <smiles>O[C@H]([C@@H](O)[C@@H](O)C(O)=O)[C@@H](O)C(O)=O</smiles> is the L-enantiomer of mannaric acid. It is a conjugate acid of L-mannarate(1-). It is also related to or classified as mannaric acid.
The molecule <smiles>C1CCN2[C@H](CN(C1)CC3=CC=CC=N3)[C@H]([C@H]2CO)C4=CC=C(C=C4)Br</smiles> is [(8S,9R,10S)-9-(4-bromophenyl)-6-(2-pyridinylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O=C(O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CCCC(=O)NCCN1CCC(N(C(=O)CC)C=2C=CC=CC2)CC1</smiles> is A secondary carboxamide resulting from the formal condendation of the carboxy group of 5-oxo-5-[(2-{4-[phenyl(propanoyl)amino]piperidin-1-yl}ethyl)amino]pentanoic acid with the amino group of glycylglycylglycylglycine. It is a fentanyl hapten that could potentially be used in a therapeutic vaccine to counteract toxicity from exposure to fentanyl and its derivatives. It has the role of hapten. It is also related to or classified as anilide . 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 monocarboxylic acid amide . It is also related to or classified as glycine derivative, piperidines.
The molecule <smiles>P(OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C/CCCCCCCC)(O)(O)=O</smiles> is 9-Octadecenoic acid 1-[[(1-oxohexadecyl)oxy]methyl]-2-(phosphonoxy)ethyl ester. It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate .
The molecule <smiles>ClC1=CC2=CC=C1OC=3C(O)=C4C=C([C@@](NC([C@@]5([H])NC(=O)[C@](CC=6C=C(Cl)C(O4)=CC6)([H])NC(=O)[C@@H](C=7C=C(C(=CC7)O)OC=8C=C5C=C(C8)O)NS(C=9C=CC(=CC9)C)(=O)=O)=O)(C(N[C@]%10([H])C%11=CC=C(O)C(=C%11)C%12=C(C=C(C=C%12O)O)[C@H](C(=O)O)NC(=O)[C@@]([H])([C@]2([H])O[C@@H]%13O[C@H](CO)[C@H]([C@@H]([C@H]%13NC(=O)C)O)O)NC%10=O)O)[H])C3</smiles> is (1R,2R,19R,22R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-26,31,38,44,47,49,64-heptahydroxy-22-[(4-methylphenyl)sulfonylamino]-21,35,54,56,59-pentaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid. It has the role of anticoronaviral agent. It is also related to or classified as oligopeptide .
The molecule <smiles>[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(O)(=O)O)[C@H]([C@H]1O)O</smiles> is A pyrimidine ribonucleoside 5'-monophosphate in which the pyrimidine element is 5-methyluracil. Derived from breakdown of an RNA molecule, typically a tRNA modified at position 54 (U to T). Its functional parent is ribothymidine. It is a conjugate acid of TMP(2-). It is also related to or classified as pyrimidine ribonucleoside 5'-monophosphate.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)OC)O)O)O</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranose, 3-O-methyl-beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->2) and (1->4) glycosidic bonds. It is an amino sugar, an amino trisaccharide and a member of acetamides.
The molecule <smiles>N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]2N)O[C@@H]1OP(O)(O)=O</smiles> is an amino disaccharide (1,4'-bisphosphorylated glucosamine disaccharide) corresponding to the carbohydrate portion of E. coli J-5 lipid A. It is also related to or classified as oligosaccharide phosphate, amino disaccharide.
The molecule <smiles>[H][C@@]12[C@H](O)CCN1CC=C2COC(=O)[C@](O)(C(C)C)[C@@H](C)O</smiles> is A carboxylic ester compound formed from condensation between retronecine and (2S,3R)-2,3-dihydroxy-2-isopropylbutanoic acid. It is also related to or classified as carboxylic ester . It is also related to or classified as azabicycloalkane, pyrrolizines.
The molecule <smiles>C[C@H](CCCCC[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhas#16. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(CCCC(=O)NCC(=O)O)O</smiles> is a C-nitro compound that is the N-(p-nitrophenylphosphobutyryl) derivative of glycine; a cognate transition state analogue of the esterase-like catalytic antibody D2.3. It has a role as an epitope. It is a C-nitro compound, a phosphonic ester and a N-acylglycine.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a 1-alkyl-sn-glycero-3-phosphocholine in which the alkyl group is specified as oleyl (9Z-octadecenyl). It is a 1-alkyl-sn-glycero-3-phosphocholine and a lysophosphatidylcholine O-18:1.
The molecule <smiles>CN(CC([O-])=O)C(N)=[NH2+]</smiles> is zwitterionic form of creatine arising from transfer of a proton from the carboxy to the guanidino group; major species at pH 7.3. It is a conjugate acid of creatinate. It is also related to or classified as zwitterion .
The molecule <smiles>C[C@H](C[C@H](N)C([O-])=O)C(O)=O</smiles> is an alpha-amino-acid anion that is the conjugate base of (4R)-4-methyl-L-glutamic acid resulting from the deprotonation of the alpha-carboxy group. It is a potent agonist of the kainate receptors GluK1 and GluK2. It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>COCC(=O)N1[C@@H]([C@H]([C@@H]1C#N)C2=CC=C(C=C2)C3=CCCCC3)CO</smiles> is (2R,3S,4S)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O(C(N(C)C1=CC(C)=CC=C1)=S)C2=CC3=C(C=C2)C4CC3CC4</smiles> is Tolciclate. It has the role of antifungal drug. It is also related to or classified as monothiocarbamic ester.
The molecule <smiles>[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP([O-])(=O)[O-])[C@H]([C@H]1O)O</smiles> is A pyrimidine ribonucleoside 5'-monophosphate in which the pyrimidine element is 5-methyluracil; major species at pH 7.3. Its functional parent is uridine 5'-monophosphate(2-). It is also related to or classified as pyrimidine ribonucleoside 5'-monophosphate(2-) .
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)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O</smiles> is a branched amino octasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the mannosyl group is substituted at positions 3 and 6 by beta-D-GlcNAc-(1->2)-alpha-D-Man groups and the reducing-end N-acetyl-beta-D-glucosamine residue is substituted at position 6 by an alpha-L-fucosyl group. It has a role as an epitope. It is an amino octasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C[C@H](CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of bhas#14-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(C[C@H]5OC(=O)C6=CC=CC=C6)(C)C)CO)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O</smiles> is a triterpenoid saponin that is 3beta,16beta,28-trihydroxyolean-12-ene substituted by a beta-benzoyloxy group at position 22 and a 3-O-(beta-D-glucopyranosyl)-beta-D-xylopyranosyl group at position 3 via a glycosidic linkage. Isolated from Glochidion eriocarpum, it exhibits cytotoxicity against human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a benzoate ester, a diol, a disaccharide derivative, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an oleanane.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)O)[O-])/C)/C)/C)/C)/C)/C)/C)C</smiles> is a 3,4-dihydroxy-5-polyprenylbenzoate in which the polyprenyl chain contains 8 prenyl units; major species at pH 7.3. It is a conjugate base of a 3,4-dihydroxy-5-all-trans-octaprenylbenzoic acid.
The molecule <smiles>[67Zn]</smiles> is the stable isotope of zinc with relative atomic mass 66.927131, 4.10 atom percent natural abundance and nuclear spin 5/2. It is also related to or classified as zinc(0) .
The molecule <smiles>OC[C@H](O)CS([O-])(=O)=O</smiles> is A 3-sulfopropanediol(1-) that has S-configuration. It is also related to or classified as 3-sulfopropanediol(1-) .
The molecule <smiles>[C@@H]1(N2C(N=C(N)C(=C2)C)=O)O[C@H](COP([O-])(=O)[O-])[C@H]([C@H]1O)O</smiles> is the ribonucleoside monophosphate oxoanion that is 5-methyl-CMP protonated to pH 7.3. Its functional parent is cytidine 5'-monophosphate(2-). It is also related to or classified as pyrimidine ribonucleoside 5'-monophosphate(2-) .
The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3CCCC3)C</smiles> is N-[(4R,7R,8R)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-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>C1=C(C=C(OC1O)C(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion arising from deprotonation of both carboxy groups of 4-carboxy-2-hydroxymuconate semialdehyde hemiacetal; major species at pH 7.3. It is a conjugate base of a 4-carboxy-2-hydroxymuconate semialdehyde hemiacetal.
The molecule <smiles>C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)C[C@H]1O</smiles> is A tetrasaccharide consisting of alpha-D-abequose, alpha-D-mannose, alpha-L-rhamnose and alpha-D-galactose residues linked sequentially (1->3), (1->4) and (1->3); epitope of the O-antigen polysaccharide in Salmonella. It has the role of epitope. It is also related to or classified as tetrasaccharide .
The molecule <smiles>C[C@H](CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of bhas#14. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](CO)O</smiles> is a 1-acyl-sn-glycerol in which the acyl group is specified as oleoyl. It is a 1-acyl-sn-glycerol and a 1-oleoylglycerol. It derives from an oleic acid.
The molecule <smiles>C(CCN=C(N)N)CN</smiles> is a primary amino compound and a member of guanidines. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate base of an agmatinium(2+).
The molecule <smiles>C1(=CC(=CC=C1)F)CO</smiles> is A member of the class of benzyl alcohols that is benzyl alcohol substituted by a fluoro group at position 3.  It is also related to or classified as monofluorobenzenes . It is also related to or classified as benzyl alcohols.
The molecule <smiles>C(OC(C1(CC=2C=CC(F)=CC2)CN(C=3C=CC=CC3)CC=4N=NN(CC=5C=CC(Cl)=C(Cl)C5)C14)=O)C</smiles> is Ethyl 1-[(3,4-dichlorophenyl)methyl]-7-[(4-fluorophenyl)methyl]-5-phenyl-4,6-dihydrotriazolo[4,5-c]pyridine-7-carboxylate. It has the role of anticoronaviral agent. It is also related to or classified as triazolopyridine.