mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a CDP-D-glucose(2-) having alpha-configuration at the anomeric centre. Major microspecies at pH 7.3. It is a CDP-D-glucose(2-) and a ribonucleoside 5'-diphosphate-alpha-D-glucose(2-). It is a conjugate base of a CDP-alpha-D-glucose.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=N4</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C</smiles> is a sulfonamide that consists of N,N-dimethyltryptamine bearing an additional (N-methylsulfamoyl)methyl substituent at position 5. Selective agonist for a vascular 5-HT1 receptor subtype (probably a member of the 5-HT1D family). Used (in the form of its succinate salt) for the acute treatment of migraine with or without aura in adults. It has a role as a serotonergic agonist and a vasoconstrictor agent. It is a sulfonamide and a member of tryptamines. It derives from a N,N-dimethyltryptamine. It is a conjugate acid of a sumatriptan(1+).
The molecule <smiles>[O-]P(=O)(OC=1C2=C(C=CC1)NC=C2CC[NH2+]C)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and protonation of the amino group of baeocystin; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCCCC\C=C/C[C@@H](O)[C@H](O)C(O)\C=C/C\C=C/CCCC([O-])=O</smiles> is the trioxilin anion that is the anion formed from trioxilin B3 by deprotonation of its carboxylic acid moiety; major microspecies present at pH 7.3. It is also related to or classified as trioxilin anion.
The molecule <smiles>CN1CC[C@@H]2CC[C@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> is LSM-41904. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@@H]1OC)C)C</smiles> is 3-methoxy-N-[(5R,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]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12SCC(C[n+]3ccccc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C(O)=O)\c1csc(N)n1)C([O-])=O</smiles> is A third-generation cephalosporin antibiotic bearing pyridinium-1-ylmethyl and {[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has the role of antibacterial drug. It has the role of EC 2.4.1.129 (peptidoglycan glycosyltransferase) inhibitor. It has the role of drug allergen. It is a conjugate acid of ceftazidime(1-). It is also related to or classified as cephalosporin . It is also related to or classified as oxime O-ether .
The molecule <smiles>COS([O-])(=O)=O</smiles> is an organosulfate oxoanion that is the conjugate base of methyl sulfate; major species at pH 7.3. It is also related to or classified as organosulfate oxoanion .
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F</smiles> is 1-[(3S,9R,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]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]-3-(4-methoxyphenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>S(=O)(=O)(N1CC2CCC(CC2)C1)C3=CC=C(N)C=C3</smiles> is Azabon.  It is also related to or classified as sulfonamide . It is also related to or classified as benzenes.
The molecule <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@H]5C[C@@]4([C@H]3C(=O)O)[C@@H](C5=C)O)[H])(OC1=O)CC[C@@H]2O)[H])C</smiles> is A C19-gibberellin, initially identified in Pyrus communis.  It differs from gibberellin A1 in the absence of an OH group at C-2  and the presence of a beta-OH at C-9 (all gibbane numbering). It has the role of plant metabolite.  It is also related to or classified as lactone . It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>CCC(C)CC(C)C(=O)OC1(C(=O)C=C2C=C(OC=C2C1=O)CC(C)O)C</smiles> is an azaphilone that is the ester obtained by formal condensation of the carboxy group of 2,4-dimethylhexanoic acid with the tertiary hydroxy group of 7-hydroxy-3-(2-hydroxypropyl)-7-methyl-6H-2-benzopyran-6,8(7H)-dione. It has a role as an Aspergillus metabolite. It is an azaphilone, a beta-diketone, a 2-benzopyran, a carboxylic ester, a cyclic ketone, a polyketide and a secondary alcohol.
The molecule <smiles>CCCS</smiles> is an alkanethiol that is propane substituted by a thiol group at position 1. It has a role as a plant metabolite.
The molecule <smiles>C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC</smiles> is S-arachidonoyl-4'-phosphopantetheine(2-). Its functional parent is arachidonate. It is also related to or classified as S-acyl-4'-phosphopantetheine(2-) .
The molecule <smiles>[O-]P(=O)(OC=1C2=C(C=CC1)NC=C2CC[NH3+])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and protonation of the amino group of norbaeocystin; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>[H]O[Mn](=O)(O[H])O[H]</smiles> is hypomanganic acid. It is a conjugate acid of dihydroxidodioxidomanganate(1-). It is also related to or classified as manganese oxoacid.
The molecule <smiles>S(OC)C(=O)C1=NC(C(=O)OC)=CC=C1</smiles> is 6-[(methoxythio)carbonyl]pyridine-2-carboxylic acid methyl ester. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>CC(C1CCC2(C13CCC(C)=CCCC(C)=CC32)C)C</smiles> is A diterpene that is produced as an intermediate product by a diterpene synthase from Aspergillus luchuensis. It is also related to or classified as diterpene . It is also related to or classified as polycyclic olefin, organic tricyclic compound.
The molecule <smiles>[C@H]1(O[C@H](C([O-])=O)[C@H]([C@@H]([C@H]1O)O)O)OC=2C=CC(=CC2OC)/C=C/C(=O)[O-]</smiles> is major species at pH 7.3. It is also related to or classified as beta-D-glucoside . It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CC(C)=CCC/C(/C)=C/CCC([C@]1(CCC2(C)[C@@]3(CC[C@H](C)[C@@]3([C@@]12[H])[H])[H])[H])=C</smiles> is A sesterterpene that is produced by a multifunctional terpene synthase from Streptomyces xinghaiensis. It has the role of bacterial metabolite. It is also related to or classified as sesterterpene . It is also related to or classified as polycyclic olefin, organic tricyclic compound.
The molecule <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@H]5C[C@@]4([C@H]3C(=O)O)[C@@H](C5=C)O)[H])(OC1=O)CCC2)[H])C</smiles> is A C19-gibberellin, initially identified in Pyrus communis. It differs from gibberellin A1 in the absence of OH groups at C-2 and -7 and the presence of a beta-OH at C-9 (all gibbane numbering).  It is also related to or classified as lactone . It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>CC(COCCOC(C)COCC(C)N)N</smiles> is a diamine in which two primary amino groups are at either end of what is essentially a poly(ethylene glycol) (PEG)backbone, consisting of blocks of ethylene oxide and propylene oxide. In the diagram, m ~ 39,; (l + n) ~ 6. The compound is one of a series of related compounds commonly used to crystallise proteins. It has a role as a crystallisation adjutant. It is a jeffamine diamine, a diamine and a polyether.
The molecule <smiles>CC(C)[C@@H]1CC[C@]2([C@@H](CC[C@]([C@@H]2[C@H]1O)(C)O)O)C</smiles> is a eudesmane sesquiterpenoid that is eudesmane carrying three hydroxy substituents at positions 1, 4 and 6. It has a role as a plant metabolite. It is a eudesmane sesquiterpenoid and a triol.
The molecule <smiles>COC(=O)CC(=O)C(O)=O</smiles> is A dicarboxylic acid monoester comprising succinic acid having an oxo group at the 2-position and the methyl ester at the 4-position. Its functional parent is oxaloacetic acid. It is a conjugate acid of oxaloacetate 4-methyl ester. It is also related to or classified as dicarboxylic acid monoester.
The molecule <smiles>C=1C=2NC=C(C2C(=CC1)O)CC[NH3+]</smiles> is an organic cation resulting from the protonation of the primary amino group of 4-hydroxytryptamine. The major species at pH 7.3. It is a conjugate acid of 4-hydroxytryptamine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>[H][C@]1(CC[C@]1([H])C1=CC=CC=C1)C1=CC=CC=C1</smiles> is A 1,2-diphenylcyclobutane that has cis-configuration. It is also related to or classified as 1,2-diphenylcyclobutane .
The molecule <smiles>O=C(NCC1=CC(OC)=C(O)C=C1)CCCCCCC/C=C\CCCCCCCC</smiles> is N-Vanillyloleamide. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
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-[(5R,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(=O)C(=O)[O-])S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion and 2-oxo monocarboxylic acid anion that is obtained from 3-sulfopyruvic acid by deprotonation of the carboxylic acid and sulfonic acid groups; major species at pH 7.3. It has a role as a human metabolite. It is a 2-oxo monocarboxylic acid anion and an alkanesulfonate oxoanion. It is a conjugate base of a 3-sulfopyruvic acid.
The molecule <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@H]5C[C@@]4([C@H]3C(=O)O)CC5=C)[H])(OC1=O)[C@@H](CC2)O)[H])C</smiles> is A C19-gibberellin, initially identified in Triticum aestivum; it differs from gibberellin A1 in the absence of OH groups at C-2 and C-7 (gibbane numberings).  It is also related to or classified as lactone . It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>C1(C(=O)NC(=O)NC1=O)O</smiles> is a member of the class of barbiturates that is barbituric acid in which a hydrogen attached to a ring carbon is replaced by a hydroxy group. It derives from a barbituric acid. It is a conjugate acid of a dialurate.
The molecule <smiles>CCNc1cc2oc3cc(=[NH+]CC)c(C)cc3c(CCC(O)=O)c2cc1C</smiles> is the cationic form of a fluorescent dye derived from a 3,6-bis(ethylamino)xanthene. It has the role of fluorochrome. It is also related to or classified as monocarboxylic acid, xanthene dye.
The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)N</smiles> is a dipeptide formed from two L-phenylalanine residues. It has a role as a human blood serum metabolite and a Mycoplasma genitalium metabolite. It derives from a L-phenylalanine.
The molecule <smiles>[O-]Cl(=O)(=O)=O.CCN1CCCc2cc3c(Oc4cc5=[N+](CC)CCCc5cc4=C3c3ccc(cc3C(O)=O)C(O)=O)cc12</smiles> is ATTO 565 meta-isomer. It has the role of fluorochrome. It is also related to or classified as ATTO 565.
The molecule <smiles>O=C1C(=O)C(OC)=CC=2C1=C(O)C3=C(C=C(C(CC(CC)C)C)OC3)C2</smiles> is Obionin A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>c1ccc2ncncc2c1</smiles> is A mancude organic heterobicyclic parent that is naphthalene in which the carbon atoms at positions 1 and 3 have been replaced by nitrogen atoms. It is also related to or classified as mancude organic heterobicyclic parent, quinazolines, azaarene, ortho-fused heteroarene.
The molecule <smiles>O1C2=C(C(C[C@]1(C3=CC=CC=C3)O)=O)C(=CC(=C2)O)O</smiles> is A 2,5,7-trihydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one that has (S) configuration. Its functional parent is pinocembrin. It is also related to or classified as 2,5,7-trihydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one .
The molecule <smiles>CC1=NC=C(C(=C1O)C=O)CO.Cl</smiles> is a hydrochloride obtained by combining pyridoxal with one molar equivalent of hydrochloric acid. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a cofactor, a human metabolite and a mouse metabolite. It is a hydrochloride and a pyridinium salt. It contains a pyridoxal(1+).
The molecule <smiles>OC(=O)CCCCCCCCC=C</smiles> is an undecenoic acid having its double bond in the 10-position. It is derived from castor oil and is used for the treatment of skin problems. It has the role of plant metabolite. It has the role of antifungal drug. It is a conjugate acid of 10-undecenoate. It is also related to or classified as undecenoic acid.
The molecule <smiles>CCC(C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC2=CN=CN2)C(=O)O)NC(=O)CNC(=O)[C@H](CC3=CNC4=CC=CC=C43)N</smiles> is a pentapeptide comprising L-tryptophan, glycine, L-isoleucine, and two L-histidine residues coupled in sequence by peptide linkages. It has a role as an epitope.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)C(=O)NC4CCCCC4)C(=O)C)CO</smiles> is LSM-41930. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=N3</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[Na+].[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C([O-])=O</smiles> is the sodium salt of ceftizoxime. It is also related to or classified as organic sodium salt.
The molecule <smiles>O=C(NCCCC(O)=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> is N-Linoleoyl-4-Aminobutyric Acid. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O1C2=C(C(C[C@]1(C3=CC(=C(C=C3)O)O)O)=O)C(=CC(=C2)O)O</smiles> is A 2-(3,4-dihydroxyphenyl)-2,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one that has (S) configuration. Its functional parent is eriodictyol. It is also related to or classified as 2-(3,4-dihydroxyphenyl)-2,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one .
The molecule <smiles>C[C@H]([C@@H]1CC[C@](OO1)(C)CC/C=C(\\C)/CCC(=O)C(C)(C)CCCC(=O)C)C(=O)O</smiles> is a sesterterpenoid isolated from Red Sea sponge Diacarnus erythraeanus and has been shown to exhibit anti-HSV-1 activity. It has a role as a metabolite and an anti-HSV-1 agent. It is a sesterterpenoid, a terpene ketone, an organic peroxide, a methyl ketone and a dioxo monocarboxylic acid.
The molecule <smiles>C1=CC=C2C(=C1)C(=NN=C2NC3=CC=C(C=C3)Cl)CC4=CC=NC=C4</smiles> is a member of the class of phthalazines that is phthalazine in which the hydrogens at positions 1 and 4have been replaced by a p-chlorophenylamino group and a pyridin-4-ylmethyl group, respectively. It is a multi-targeted tyrosine kinase inhibitor for all isoforms of VEGFR, PDGFR and c-Kit. It has a role as an antineoplastic agent, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor, an angiogenesis inhibitor and a vascular endothelial growth factor receptor antagonist. It is a member of phthalazines, a member of pyridines, a member of monochlorobenzenes and a secondary amino compound.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl</smiles> is N-[(3S,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]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]-2-thiophenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1NC(=C(C(=C1C#N)C)CC=C)C</smiles> is 5-allyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile. It is also related to or classified as nitrile . It is also related to or classified as pyridines.
The molecule <smiles>O1C(O)C=2C=3C(=C(C=CC3C=CC2)C4=CC=C(O)C=C4)C1=O</smiles> is 3-Hydroxy-9-(4-hydroxyphenyl)-1H,3H-benzo[de]isochromen-1-one. It is also related to or classified as benzenes, naphthalenes, ring assembly.
The molecule <smiles>O1C2=C(C(C[C@]1(C3=CC=C(C=C3)O)O)=O)C(=CC(=C2)O)O</smiles> is A 2,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one that has (S) configuration. Its functional parent is (S)-naringenin. It is also related to or classified as 2,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one .
The molecule <smiles>O[Te](O)(O)([O-])([O-])[O-]</smiles> is an orthotellurate ion. It is a conjugate base of an orthotellurate(2-). It is a conjugate acid of an orthotellurate(4-).
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=NC=C3</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(pyridin-4-yl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@]12CC[C@]3(CCC(C[C@H]3C1=CC[C@H]4[C@]2(C[C@H]([C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)(C)C)C(=O)O</smiles> is a pentacyclic triterpenoid that is oleanolic acid substituted by hydroxy groups at positions 2, 6 and 23. It has a role as an antifungal agent and a metabolite. It is a pentacyclic triterpenoid, a tetrol and a monocarboxylic acid. It derives from an oleanolic acid. It derives from a hydride of an oleanane.
The molecule <smiles>[H][C@]12SCC(C[n+]3ccc(cc3)C(N)=O)=C(N1C(=O)[C@H]2NC(=O)[C@@H](c1ccccc1)S(O)(=O)=O)C([O-])=O</smiles> is A pyridinium-substituted semi-synthetic, broad-spectrum, cephalosporin antibiotic. It has the role of antibacterial drug. It is also related to or classified as primary carboxamide . It is also related to or classified as cephalosporin . It is also related to or classified as organosulfonic acid .
The molecule <smiles>[O-]C(=O)[C@H]1COP([O-])(=O)OP([O-])(=O)O1</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate and carboxy groups of cyclic 2,3-bisphospho-D-glyceric acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C)OC</smiles> is LSM-12303. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O(CCCNC(N)=N)B1OCCO1</smiles> is A member of the class of guanidines obtained by replacement of one of the amino hydrogens of guanidine itself by a (1,3,2-dioxaborolan-2-yl)oxypropyl group. It is also related to or classified as guanidines, 1,3,2-dioxaborolane.
The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=C3C(OC=C(C3=O)C4=CC(OC)=C(OC)C=C4)=C(C(OC)=C2)C)CO)C5OC(C(O)C(O)C5O)C</smiles> is 5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>COC1=CC=CC2=C1C(=O)C3=C(C=C4C(=C3O2)[C@@H]5CCO[C@@H]5O4)OC</smiles> is a sterigmatocystin that is the 8-O-methyl derivative of dihydrosterigmatocystin. It has a role as a metabolite. It is a member of sterigmatocystins and a cyclic acetal. It derives from a dihydrosterigmatocystin.
The molecule <smiles>CCCCC\C=C/C[C@@H](O)[C@H](O)C(O)\C=C/C\C=C/CCCC(O)=O</smiles> is A trioxilin having (all-cis 5,8,14) double bond configuration; and 10-, (11S)- and (12R)-hydroxy substituents. Its functional parent is all-cis-icosa-5,8,14-trienoic acid. It is a conjugate acid of trioxilin B3(1-). It is also related to or classified as trioxilin.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is N-[(5S,6S,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(C[C@@H]([C@@H](C(=O)[O-])[NH3+])O)C[NH3+]</smiles> is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino groups of (3S)-3-hydroxy-L-lysine: major species at pH 7.3. It is a conjugate acid of a (3S)-3-hydroxy-L-lysine.
The molecule <smiles>S(C(CCCCCCC[C@@H]1[C@@H](C(C=C1)=O)C/C=C\CC)=O)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O</smiles> is an oxo fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of (15Z)-12-oxophyto-10,15-dienoic acid. Its functional parent is (15Z)-12-oxophyto-10,15-dienoic acid. It is a conjugate acid of (15Z)-12-oxophyto-10,15-dienoyl-CoA(4-). It is also related to or classified as unsaturated fatty acyl-CoA, oxo-fatty acyl-CoA.
The molecule <smiles>CCCCCCCCC1CCCC1CCCCCCC</smiles> is 1-heptyl-2-octylcyclopentane. It is also related to or classified as cycloalkane . It is also related to or classified as cyclopentanes.
The molecule <smiles>CCS(=O)(=O)N1CCCCN2[C@H](C1)[C@@H]([C@@H]2CO)C3=CC=C(C=C3)C#CC4=CC=CC=N4</smiles> is [(8S,9S,10R)-6-ethylsulfonyl-9-[4-[2-(2-pyridinyl)ethynyl]phenyl]-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>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4=CN=CC=C4</smiles> is 3-fluoro-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[1-oxo-2-(3-pyridinyl)ethyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1C(\C(=C/2\N=C(C(C2CCC(O)=O)C)CC3NC(=O)C(=C3C)C=C)\C=4NC(=C(C41)C)CC=5NC(=C(C5CC)C)C=O)C(OC)=O</smiles> is Capsicum annuum Fluorescent chlorophyll catabolite. It is also related to or classified as tetrapyrrole .
The molecule <smiles>C=1C(=CC=CC1)C[C@H]2C(N[C@H](C(=O)N[C@@H]3C(N[C@H](C(NCC(N[C@H](C(=O)N[C@]4([H])[C@@H](SC[C@@H](C(N[C@H](C(N[C@@H](CCC(N)=O)C(N[C@@H](C(N[C@@H]5C(N[C@H](C(N[C@H](C(NCC(N6[C@H](C(N[C@H](C(N[C@@H](C(N2)=O)[C@@H](SC5)C)=O)CC=7C=CC=CC7)=O)CCC6)=O)=O)CC=8C=CC=CC8)=O)CNCCCC[C@H](NC4=O)C(=O)O)=O)=O)CSC3)=O)=O)CCCNC(N)=N)=O)N)C)CC(N)=O)=O)=O)[C@@H](O)C(=O)O)=O)C(C)C)=O</smiles> is A type B lantibiotic consisting of a 19 amino acid tetracyclic polypeptide produced by Streptomyces cinnamoneus.   It is also related to or classified as macrocycle . It is also related to or classified as heterodetic cyclic peptide, L-cysteine thioether, type B lantibiotic.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O</smiles> is a 1-acyl-sn-glycero-3-phosphoethanolamine in which the 1-acyl group is specified as oleoyl. It has a role as a human metabolite. It derives from an oleic acid. It is a tautomer of a 1-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion.
The molecule <smiles>CC(=O)NCCC[NH2+]CCCC=O</smiles> is conjugate acid of N-(3-acetamidopropyl)-4-aminobutanal arising from deprotonation of the secondary amino function. It is a conjugate acid of a N-(3-acetamidopropyl)-4-aminobutanal.
The molecule <smiles>O=C(OC)CC=1C2=C(C=CC=C2)N(C1)C3OC(C(O)C(C3O)O)CO</smiles> is methyl 1-(1-b-Glucopyranosyl)-1H-indole-3-acetate. It is also related to or classified as N-glycosyl compound . It is also related to or classified as indoles.
The molecule <smiles>Cn1c(N)nc2n(cnc2c1=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is guanosine substituted with a methyl group at position N-1. It has the role of metabolite. It is also related to or classified as methylguanosine.