mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@@H]2[C@@H](O)[C@H](O)[C@H](OC2O)CO)CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, alpha-D-glucopyranose and D-glucopyranose residues joined in sequence by (1->6) and (1->2) glycosidic bonds. Its functional parent is alpha-D-Glcp-(1->2)-D-Glcp. It is also related to or classified as acetamides, amino trisaccharide.
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)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]cyclobutanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1[C@H]([C@@H](CO[C@H]1C2=CC=C(C=C2)O)O)C3=CC(=C(C=C3)O)O</smiles> is a norlignan that is a derivative of sugiresinol in which the aromatic ring B has an additional hydroxy substituent. It derives from a sugiresinol.
The molecule <smiles>C=C(C(=O)[O-])O[C@@H]1C=C(C=C[C@H]1O)C(=O)[O-]</smiles> is a polyunsaturated dicarboxylic acid dianion. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a chorismic acid.
The molecule <smiles>CCOC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)[C@H](O)CCCC#CBr)C(C)C)[C@@H](C)CC</smiles> is Veraguamide K. It has the role of metabolite. It is also related to or classified as depsipeptide .
The molecule <smiles>[V+4]</smiles> is vanadium(4+). It is also related to or classified as monoatomic tetracation . It is also related to or classified as vanadium cation.
The molecule <smiles>[H][C@@]1(O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O[C@H]1O[C@@]1([H])[C@@H](O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)O[C@]1([H])[C@@H](COC(C)=O)O[C@@H](O[C@]2([H])[C@@H](CO)O[C@@H](O[C@H](CCC)CCCCCCCCCCCCCCCCOC[C@@H](O)C(O)=O)[C@]([H])(O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]2O)[C@H](OC(C)=O)[C@H]1OC(C)=O</smiles> is Agminoside C. It has the role of metabolite. It is also related to or classified as oligosaccharide .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as octadecanoyl (stearoyl) and hexadecanoyl (palmitoyl) respectively. It is a conjugate acid of a 2-hexadecanoyl-1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).
The molecule <smiles>CCC(=O)N(C1CCN(CC1C)CCC2=CC=CS2)C3=CC=CC=C3</smiles> is a piperidine compound having a (2-thienyl)ethyl substituent at the 1-position, a methyl group at the 3-position and an N-phenylpropanamido group at the 4-position. It has a role as an opioid analgesic. It is a member of piperidines, a member of thiophenes, an anilide and a monocarboxylic acid amide.
The molecule <smiles>COC1=CC=CC=C1C2=CC=C3[C@@H]4[C@H](CN3C2=O)[C@H]([C@@H](N4CC5CCCC5)C(=O)OC)CO</smiles> is (2R,3R,3aS,9bS)-1-(cyclopentylmethyl)-3-(hydroxymethyl)-7-(2-methoxyphenyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid methyl ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>CCOC1=C(C=C(C=C1)C=C2C(=O)N(C(=S)N2CC(=O)OC)C3=CC=C(C=C3)OC)OCC</smiles> is 2-[5-[(3,4-diethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1-imidazolidinyl]acetic acid methyl ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>CC1=C(OC(=C(C1=O)C)OC)CC/C(=C/C(=C/C2=CC=C(C=C2)[N+](=O)[O-])/C)/C</smiles> is a 4-pyranone that is 2-methoxy-3,5-dimethyl-4H-pyran-4-one which is substituted at position 6 by a 2,4-dimethyl-1-(p-nitrophenyl)hexa-1,3-dien-6-yl group (the E,E isomer). It has a role as a bacterial metabolite. It is a member of 4-pyranones, a C-nitro compound, an olefinic compound, a polyketide and a ketene acetal.
The molecule <smiles>C=1C(C(=C2C(C1NC(=O)C(C)=CC=C[C@@H]([C@@H](OC(N)=O)C(C)=C[C@@H]([C@H]([C@H](C[C@@H](C2)C)OC)O)C)OC)=O)NCC=C)=O</smiles> is A 19-membered macrocyle that is geldanamycin in which the methoxy substituent attached to the benzoquinone moiety has been replaced by an allylamino group. It is a potent inhibitor of heat shock protein 90 (Hsp90). A less toxic analogue than geldanamycin, it induces apoptosis and displays antitumour effects. It has the role of antineoplastic agent. It has the role of Hsp90 inhibitor. It has the role of apoptosis inducer. Its functional parent is geldanamycin. It is also related to or classified as 1,4-benzoquinones . It is also related to or classified as ansamycin, carbamate ester, organic heterobicyclic compound, secondary amino compound.
The molecule <smiles>CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCCCC3)OC[C@H]1C)C)OC)C</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C=C\\C(CCCC(=O)[O-])OO</smiles> is a HPETE anion that is the conjugate base of 5-HPETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a 5-HPETE.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)(O)OC[C@H](COP(=O)(O)O)O</smiles> is a 3-(3-sn-phosphatidyl)-sn-glycerol 1-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as oleoyl and hexadecanoyl respectively. It has a role as a Brassica napus metabolite. It derives from a hexadecanoic acid and an oleic acid.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2O)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)OS(=O)(=O)O)O)O)O)O</smiles> is a trisaccharide derivative that consists of D-glucose having an alpha-L-fucosyl residue attached at position 3 and a 3-sulfated beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an oligosaccharide sulfate and a trisaccharide derivative.
The molecule <smiles>COc1ccc([C@H]2COc3cc(O)ccc3C2)c(OC)c1O</smiles> is A methoxyisoflavan that is (S)-isoflavan substituted by methoxy groups at positions 2' and 4' and hydroxy groups at positions 7 and 3' respectively. It has the role of antineoplastic agent. It has the role of plant metabolite. Its functional parent is (S)-isoflavan. It is also related to or classified as hydroxyisoflavans, methoxyisoflavan.
The molecule <smiles>CCCCC[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1C)C(C)C)C(C)C</smiles> is Veraguamide J. It has the role of metabolite. It is also related to or classified as cyclodepsipeptide .
The molecule <smiles>CC1(C)CCC(C)(C)C2=C1C=C(CN1C=CC=N1)C(\C=C\C1=CC=C(C=C1)C(O)=O)=C2</smiles> is an olefinic compound that is ethene is which a hydrogen at position 1 is replaced by a 4-carboxyphenyl group and a hydrogen at position 2 is replaced by a 5,5,8,8-tetramethyl-3-[(1H-pyrazol-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl group (the E-stereoisomer). It is a selective retinoic acid receptor gamma (RARgamma) agonist developed by Ipsen, to reduce the formation of new heterotopic ossification in adults and children with fibrodysplasia ossificans progressiva (FOP), a rare bone disorder. It has the role of retinoic acid receptor gamma agonist. It is also related to or classified as benzoic acids, pyrazoles, stilbenoid, tetralins, olefinic compound.
The molecule <smiles>CNC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC(=O)C1=CC=CC=C1OC</smiles> is an N-sulfonylcarboxamide resulting from the formal condensation of the sulfamoyl group of 4-[(methylcarbamoyl)amino]benzene-1-sulfonamide with the carboxy group of 2-methoxybenzoic acid. It is a herbicide safener applied as a seed treatment in sorghum. It has the role of herbicide safener.   It is also related to or classified as sulfonamide .  It is also related to or classified as N-sulfonylcarboxamide . It is also related to or classified as benzamides, monomethoxybenzene, ureas.
The molecule <smiles>CC(=O)/C=C/C=C(\\C)/C=O</smiles> is a heptadienal that is hepta-2,4-dienal substituted by an oxo group at position 6 and a methyl group at position 2. It is a heptadienal, a methyl ketone and an enone.
The molecule <smiles>C1=CC(=NC(=C1Cl)C(=O)O)Cl</smiles> is an organochlorine pesticide having a 3,6-dichlorinated picolinic acid structure. It has a role as a herbicide. It is a member of pyridines and an organochlorine pesticide. It derives from a picolinic acid.
The molecule <smiles>Br.Br.NC(=N)SCCc1c[nH]cn1</smiles> is A hydrobromide salt obtained by reaction of imetit with two equivalents of hydrobromic acid. An extremely potent, high affinity agonist at H3 and H4 receptors (Ki values are 0.3 and 2.7 nM respectively). Induces shape change in eosinophils with an EC50 of 25 nM. Centrally active following systemic administration. It has the role of H3-receptor agonist. It has the role of H4-receptor agonist. It is also related to or classified as hydrobromide .
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(=CCCC)C)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 2-methylhexenoyl-CoA; major species at pH 7.3.  It is also related to or classified as monounsaturated fatty acyl-CoA(4-) . It is also related to or classified as 2,3-saturated fatty acyl-CoA(4-) . It is also related to or classified as medium-chain fatty acyl-CoA(4-) . It is also related to or classified as methyl-branched fatty acyl-CoA(4-).
The molecule <smiles>C=CCSS(=O)CC=C</smiles> is allicin. It has the role of antibacterial agent. It is also related to or classified as sulfoxide . It is also related to or classified as botanical anti-fungal agent.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> is an amino disaccharide consisting of an alpha-D-glucopyranose residue and a 2-acetamido-2-deoxy-D-glucopyranose residue joined in sequence by a (1->4) glycosidic bond. Its functional parent is alpha-D-glucose. Its functional parent is N-acetyl-D-glucosamine. It is also related to or classified as acetamides, amino disaccharide, glycosyl glycoside derivative.
The molecule <smiles>O([C@H]1[C@H](O)[C@H](O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose consisting of three beta-D-glucopyranose residues joined in sequence by (1->3) and (1->6) glycosidic bonds. It is also related to or classified as glucotriose.
The molecule <smiles>Cc1cc(O)nc(N)n1</smiles> is an aminopyrimidine compound having its amino group at position 2 and hydroxy and methyl substituents at positions 4 and 6 respectively. It is also related to or classified as aminopyrimidine, hydroxypyrimidine.
The molecule <smiles>CCCCC(C(=O)NCCCCCC[NH3+])(C(=O)N(C1=CC=CC=C1)NC2=CC=CC=C2)O.[Cl-]</smiles> is an organoammonium salt formed from equimolar amounts of N(6)-{2-[(1,2-diphenylhydrazinyl)carbonyl]-2-hydroxyhexanoyl}-6-aminohexylamine and hydrogen chloride. It is a carbohydrazide, a dicarboxylic acid diamide, an organoammonium salt and a hydrochloride.
The molecule <smiles>C1C(=NC2=C(N1)N=C(NC2=O)N)COP(=O)(O)OP(=O)(O)O</smiles> is a tetrahydropterin that is the O-diphospho derivative of 2-amino-4-oxo-6-hydroxymethyl-3,4,7,8-tetrahydropterin. It is a pterin phosphate and a tetrahydropterin. It contains a diphosphate group. It is a conjugate acid of a (7,8-dihydropterin-6-yl)methyl diphosphate(3-). It is a tautomer of a (2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl trihydrogen diphosphate.
The molecule <smiles>COc1c(OC)c(OC)c2c(c1OC)n(C)c1ccccc1c2=O</smiles> is Melicopicine. Its functional parent is acridone. It is also related to or classified as acridines.
The molecule <smiles>[H][C@@]1(O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O[C@H]1O[C@@]1([H])[C@@H](O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)O[C@]1([H])[C@@H](COC(C)=O)O[C@@H](O[C@]2([H])[C@@H](CO)O[C@@H](O[C@H](CCC)CCCCCCCCCCCCCCCCOC[C@@H](OC(C)=O)C(O)=O)[C@]([H])(O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3O)[C@H]2O)[C@H](OC(C)=O)[C@H]1OC(C)=O</smiles> is Agminoside B. It has the role of metabolite. It is also related to or classified as oligosaccharide .
The molecule <smiles>CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/CO)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C</smiles> is a cyclosporin A derivative that is cyclosporin A in which residue 1 [(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid] has undergone allylic oxidation to give the corresponding primary allylic alcohol. It specifically inhibits growth of renal cells in culture. It has a role as a drug metabolite. It is a cyclosporin A derivative and a primary allylic alcohol.
The molecule <smiles>CC(=O)NCCS(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfonic acid group of acetyltaurine. It has a role as a human blood serum metabolite and a human urinary metabolite. It is a conjugate base of an acetyltaurine.
The molecule <smiles>CNCCCN1c2ccccc2CCc2ccccc12</smiles> is A dibenzoazepine consisting of 10,11-dihydro-5H-dibenzo[b,f]azepine substituted on nitrogen with a 3-(methylamino)propyl group. It has the role of antidepressant. It has the role of adrenergic uptake inhibitor. It has the role of alpha-adrenergic antagonist. It has the role of H1-receptor antagonist. It has the role of cholinergic antagonist. It has the role of serotonin uptake inhibitor. It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It has the role of EC 3.1.4.12 (sphingomyelin phosphodiesterase) inhibitor. It has the role of drug allergen. It is also related to or classified as dibenzoazepine . It is also related to or classified as secondary amino compound.
The molecule <smiles>CC(C)OC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CO2</smiles> is 4-[[2-furanyl(oxo)methyl]amino]benzoic acid propan-2-yl ester. It is also related to or classified as secondary carboxamide .  It is also related to or classified as isopropyl ester . It is also related to or classified as furans, aromatic amide.
The molecule <smiles>CC(C)[C@@H](Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1</smiles> is the (2R) diastereomers of fluvalinate. A synthetic pyrethroid insecticide, it is used to control varroa mites in honey bee colonies. It has the role of pyrethroid ester insecticide. It has the role of pyrethroid ester acaricide. It is also related to or classified as fluvalinate .
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](NC(=O)C)[C@@H]1O)CO[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is an amino disaccharide that is 2-acetamido-beta-D-glucopyranose in which the hydroxy group at position 6 has been glycosylated by an alpha-D-galactopyranosyl group. Its functional parent is N-acetyl-beta-D-glucosamine.   It is also related to or classified as alpha-D-galactoside . It is also related to or classified as acetamides, amino disaccharide.
The molecule <smiles>CC(=O)NC1=CC=C(C=C1)NC(=O)CSC2=NN=C(S2)NC(=O)C3=CC=C(O3)Br</smiles> is N-[5-[[2-(4-acetamidoanilino)-2-oxoethyl]thio]-1,3,4-thiadiazol-2-yl]-5-bromo-2-furancarboxamide. It is also related to or classified as anilide . It is also related to or classified as acetamides.
The molecule <smiles>CCCCCCCCCOc1ccc2[nH]cc(CC[NH3+])c2c1</smiles> is an organic cation that is the conjugate acid of 5-nonyloxytryptamine, arising from selective protonation of the primary amino function. It is a conjugate acid of 5-nonyloxytryptamine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C)OC(O2)(C)C6=CC=CC=C6</smiles> is a 20-oxo steroid that is the cyclic ketal resulting from the formal condensation of the hydroxy groups of algestone with acetophenone. It is a 3-oxo-Delta(4) steroid, a 20-oxo steroid and a cyclic ketal. It derives from an algestone.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 28 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
The molecule <smiles>CCCCC[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1C)C(C)C)[C@@H](C)CC</smiles> is Veraguamide I, (rel)-. It has the role of metabolite. It is also related to or classified as cyclodepsipeptide .
The molecule <smiles>[H][C@@]1(O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O[C@H]1O[C@@]1([H])[C@@H](O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)O[C@]1([H])[C@@H](COC(C)=O)O[C@@H](O[C@]2([H])[C@@H](CO)O[C@@H](O[C@H](CCC)CCCCCCCCCCCCCCCCOC[C@@H](OC(C)=O)C(O)=O)[C@]([H])(O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]2O)[C@H](OC(C)=O)[C@H]1OC(C)=O</smiles> is Agminoside A. It has the role of metabolite. It is also related to or classified as oligosaccharide .
The molecule <smiles>CC1=CC=CC=C1OS(=O)(=O)[O-]</smiles> is a phenyl sulfate oxoanion that is the conjugate base of o-cresol hydrogen sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of an o-cresol hydrogen sulfate.
The molecule <smiles>CC1=CC(=C(C=C1)C)C(=O)[O-]</smiles> is a dimethylbenzoate in which the two methyl groups are located at positions 2 and 5. It derives from a benzoate. It is a conjugate base of a 2,5-dimethylbenzoic acid.
The molecule <smiles>S(=S=S)=S1[C@@]2(N(C)C([C@]1(N(C)C2=O)CC=3C4=C(C=CC=C4)NC3)=O)CO</smiles> is Chetocochliodin I. 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]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)OP(=O)(O)O</smiles> is an aldonolactone phosphate comprising D-glucono-1,5-lactone having the phosphate group at the 6-position. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a D-glucono-1,5-lactone. It is a conjugate acid of a 6-O-phosphonato-D-glucono-1,5-lactone(2-).
The molecule <smiles>N(C([C@@H](NC([C@@H](N)CC(C)C)=O)CC(C)C)=O)[C@H](C(=O)O)CC1=CC=C(C=C1)O</smiles> is A tripeptide composed of L-leucine, L-leucine and L-tyrosine joined in sequence by peptide linkages. Its functional parent is L-leucine. Its functional parent is L-tyrosine. It is also related to or classified as tripeptide .
The molecule <smiles>CC(=O)NC1=CC=C(C=C1)NC=C2C(=O)NC(=O)N(C2=O)CC3=CC=CO3</smiles> is N-[4-[[1-(2-furanylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methylamino]phenyl]acetamide. It is also related to or classified as anilide . It is also related to or classified as acetamides.
The molecule <smiles>CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N/C(=C\\C)/C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)[C@@H](C)CC)[C@@H](C)O)CC(C)C)CCCN=C(N)N)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)OC(=O)C)C(C)C)CC3=CC=CC=C3</smiles> is a homodetic cyclic peptide isolated from the culture medium of the cyanobacterium Tolypothrix byssoidea. It has a role as a bacterial metabolite and an antifungal agent.
The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@]4(C)C=O)O)C)C</smiles> is a 3beta-hydroxy-4beta-formyl-4alpha-methylsteroid resulting from the formal oxidation of the 4beta-hydroxymethyl group of 4beta-hydroxymethyl-4alpha-methyl-5alpha-cholesta-8,24-dien-3beta-ol to the corresponding formyl group. It derives from a 4beta-hydroxymethyl-4alpha-methyl-5alpha-cholesta-8,24-dien-3beta-ol.
The molecule <smiles>CC(C)[C@@H]1NC(=O)[C@@H](C)[C@@H](CCCC#C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C1=O)C(C)C</smiles> is Veraguamide H, (rel)-. It has the role of metabolite. It is also related to or classified as cyclodepsipeptide .
The molecule <smiles>[Eu]</smiles> is europium atom. It is also related to or classified as lanthanoid atom . It is also related to or classified as f-block element atom.
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>S1SC23N(C4C(C2)=COC=CC4O)C(=O)C15N(C6C(C5)=COC=CC6OC(=O)C)C3=O</smiles> is A 21101-IL.  It is also related to or classified as organic disulfide .  It is also related to or classified as 2,5-diketopiperazines . It is also related to or classified as indoles, organic heteropentacyclic compound.
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)C=C)O</smiles> is the S-acryloyl derivative of coenzyme A. It has a role as a mouse metabolite. It is a 2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A and an acrylic acid. It is a conjugate acid of an acryloyl-CoA(4-).
The molecule <smiles>CC(=O)N(CCC[C@@H](C(=O)N[C@@H](CCCN(C(=O)C)O)C(=O)N[C@@H](CCCN(C(=O)C)O)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@@H]([C@@H]1[C@@H]([C@H]([C@@H](S1)N2C=CC(=O)N(C2=O)C)O)O)O)C(=O)O)N)O</smiles> is a member of the class of desferrialbomycins in which the pyrimidone moiety is substituted by an oxo group at position 4. The iron(III) complex of desferrialbomycin delta1 is the antibiotic albomycin delta1. It is a conjugate acid of a desferrialbomycin delta1(3-).
The molecule <smiles>C[C@H]1CC[C@@]2(C)[C@@H](CCCC2=C)[C@]1(C)CC1=C(O)C(=O)C=C(NCCC(O)=O)C1=O</smiles> is A  sesquiterpenoid isolated from the marine sponge Dactylospongia elegans. It has the role of animal metabolite. It has the role of marine metabolite.    It is also related to or classified as monohydroxy-1,4-benzoquinones . It is also related to or classified as enol . It is also related to or classified as monocarboxylic acid, sesquiterpenoid, beta-amino acid.
The molecule <smiles>CC1=CC(=NN1)NC(=O)NC(=O)C2=C(C=C(C=C2)F)F</smiles> is 2,4-difluoro-N-[[(5-methyl-1H-pyrazol-3-yl)amino]-oxomethyl]benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(5S,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]cyclobutanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1</smiles> is A tryptamine derivative that consists of serotonin bearing an additional O-nonyl substituent. 5-HT1B selective agonist, several times more potent than sumatriptan and inactive as a 5-HT1A agonist (Ki at 5-HT1B = 1 nM, selectivity over 5-HT1A > 300-fold). It has the role of serotonergic agonist. Its functional parent is serotonin. It is also related to or classified as tryptamines, aromatic ether, primary amino compound.
The molecule <smiles>COC1=CC(=C(C=C1CCCC2=CC(=C(C=C2)O)OC)OC)O</smiles> is a dimethoxybenzene that is 2,5-dimethoxyphenol substituted by a 3-(4-hydroxy-3-methoxyphenyl)propyl group at position 4. It has been isolated from the stems of Combretum griffithii and has been shown to exhibit anticancer activity. It has a role as a plant metabolite and an antineoplastic agent. It is a polyphenol and a dimethoxybenzene.