mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COC(=O)CC(O)c1c(C)c2=CC3=[N+]4C(=Cc5c(C=C)c(C)c6C=C7C(C)=C(CCC(O)=O)C8=[N+]7[Mg--]4(n56)n2c1=C8)C(C)=C3C=C</smiles> is magnesium 13(1)-hydroxyprotoporphyrin 13-monomethyl ester. Its functional parent is magnesium protoporphyrin 13-monomethyl ester. It is a conjugate acid of magnesium 13(1)-hydroxyprotoporphyrin 13-monomethyl ester(1-).  It is also related to or classified as methyl ester . It is also related to or classified as magnesium porphyrin, dicarboxylic acid monoester.
The molecule <smiles>CC(C)(O)CCc1c(O)cc(O)c2C(=O)C(COc12)c1ccc(O)cc1O</smiles> is A hydroxyisoflavanone that is isoflavanone substituted by hydroxy groups at positions 5, 7, 2' and 4' and  a 3-hydroxy-3-methylbutyl group at position 8. Its functional parent is kievitone. It is also related to or classified as tertiary alcohol . It is also related to or classified as hydroxyisoflavanone.
The molecule <smiles>CC(C)C(N)CC(O)=O</smiles> is A beta-amino acid that is pentanoic acid substituted at positions 3 and 4 by amino and methyl groups respectively. It has the role of human metabolite. It is also related to or classified as beta-amino acid.
The molecule <smiles>O=C(O)C1=C(NC[C@@H](O)COC2=CC=C(C(C3=CC=C(OC[C@H](O)CNC4=C(C(=O)O)C=CC=C4)C=C3)(C)C)C=C2)C=CC=C1</smiles> is (9R, 22R)-bisphenol A bis (9, 22-hydroxy-10, 23-anthranilicacid-propyl). It is also related to or classified as diarylmethane.
The molecule <smiles>C[C@H]([C@@H]1C2=C(C(=O)C[C@]1(C)O)C(=C3C(=C2)C=CC=C3O)O)OC(=O)C</smiles> is a member of the class of anthracenes that is 3,8,9-trihydroxy-3-methyl-3,4-dihydroanthracen-1(2H)-one which is substituted at position 4 by a 1-acetoxyetyl group and in which the acetoxy-bearing carbon has R configuration while the remaining two chiral centres have S configuration. A putative precursor in the biosynthesis of julichrome Q6-6. The corresponding 8-glucuronide has been isolated from a soil-derived strain of Streptomyces sp. It has a role as a fungal metabolite. It is a member of anthracenes, a carbotricyclic compound, an acetate ester, a tertiary alcohol, a member of phenols, a cyclic ketone and a polyketide.
The molecule <smiles>CC(=C)[C@H](CCC(=O)C)CC(=O)O</smiles> is an optically active form of 3-isopropenyl-6-oxoheptanoic acid having (3R)-configuration. It derives from a (4R)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one. It is a conjugate acid of a (3R)-3-isopropenyl-6-oxoheptanoate. It is an enantiomer of a (3S)-3-isopropenyl-6-oxoheptanoic acid.
The molecule <smiles>O=C1NC=NC2=C1N=CN2[C@H]3[C@H](O)[C@H](O)[C@H](C3)C</smiles> is Aristeromycin M. It is also related to or classified as nucleobase-containing molecular entity, carbohydrate derivative.
The molecule <smiles>[H]C(=C([H])c1ccccc1)C(=O)c1ccccc1</smiles> is A member of the class of chalcones that is acetophenone in which one of the methyl hydrogens has been replaced by a benzylidene group. It has the role of plant metabolite. It is also related to or classified as chalcones . It is also related to or classified as styrenes.
The molecule <smiles>C(CCCCCCCCCCO)CCCCC(O)=O</smiles> is an omega-hydroxy-long-chain fatty acid that is hexadecanoic acid (also known as palmitic acid) which is substituted at position 16 by a hydroxy group. It is a key monomer of cutin in the plant cuticle. It has the role of plant metabolite. It is a conjugate acid of 16-hydroxyhexadecanoate. It is also related to or classified as omega-hydroxy-long-chain fatty acid . It is also related to or classified as hydroxypalmitic acid.
The molecule <smiles>CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[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)O)C)O)C)O)C</smiles> is a ginsenoside found in Panax ginseng and Panax japonicus var. major that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy group at position 6 has been converted to the corresponding beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite, an apoptosis inducer and an antineoplastic agent. It is a 12beta-hydroxy steroid, a 3beta-hydroxy steroid, a beta-D-glucoside, a disaccharide derivative, a ginsenoside, a tetracyclic triterpenoid, a 20-hydroxy steroid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane.
The molecule <smiles>CC\\1(C2=CC=CC=C2N(/C1=C/C=C/C3=CC=[N+](C4=CC=CC=C34)CCCS(=O)(=O)[O-])C)C</smiles> is a fluorogenic cyanine dye in which N-(3-sulfopropyl)quinolinium is linked to a 1,3,3-trimethyldihydroindole via a propan-1-yl-3-ylidene chain to form a conjugated system. It has a role as a fluorescent dye. It is a quaternary ammonium salt, a cyanine dye and a zwitterion.
The molecule <smiles>C1COCCOCCOCCOCCOCCO1</smiles> is A crown ether that is cyclooctadecane in which the carbon atoms at positions 1, 4, 7, 10, 13 and 16 have been replaced by oxygen atoms. It has the role of phase-transfer catalyst. It is also related to or classified as saturated organic heteromonocyclic parent, crown ether.
The molecule <smiles>CCO</smiles> is a primary alcohol that is ethane in which one of the hydrogens is substituted by a hydroxy group. It has a role as an antiseptic drug, a polar solvent, a neurotoxin, a central nervous system depressant, a teratogenic agent, a NMDA receptor antagonist, a protein kinase C agonist, a disinfectant, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a primary alcohol, an alkyl alcohol, a volatile organic compound and a member of ethanols. It is a conjugate acid of an ethoxide.
The molecule <smiles>C[N+](C)(C)[C@@H](CC1=CN=C(N1)SO)C(=O)[O-]</smiles> is a L-histidine derivative that is ergothioneine in which the thiol hydrogen has been replaced by a hydroxy group. It is a SO-thioperoxol, an amino-acid betaine and a L-histidine derivative. It derives from an ergothioneine.
The molecule <smiles>C=1(C=C(C(=CC1)O)CO)O</smiles> is an aromatic primary alcohol that is benzyl alcohol substituted by hydroxy groups at positions 2 and 5. It has the role of antioxidant. It has the role of antineoplastic agent. It has the role of apoptosis inhibitor. It has the role of fungal metabolite. Its functional parent is hydroquinone. Its functional parent is benzyl alcohol. It is also related to or classified as phenols . It is also related to or classified as aromatic primary alcohol .
The molecule <smiles>O1[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)CO)O[C@H]3[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]3CO)O)[C@H](NC(=O)C)[C@@H](O[C@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H](O[C@@H]5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)[C@H]1CO</smiles> is an amino pentasaccharide consisting of alpha-L-fucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-galactopyranose, and 2-acetamido-2-deoxy-beta-D-glucopyranose joined in sequence by (1->4), (1->3), and (1->4) glycosidic bonds and in which the hydroxy group at position 3 of the non-terminal 2-acetamido-2-deoxy-beta-D-glucopyranose moiety has been to the corresponding alpha-D-galactopyranoside.  It is also related to or classified as alpha-D-galactoside . It is also related to or classified as acetamides, amino pentasaccharide.
The molecule <smiles>C1=CC(=C2C(=C1)OC3=C(C2=O)C=CC(=C3O)O)O</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 5 and 6. It has a role as a plant metabolite. It is a member of xanthones and a polyphenol.
The molecule <smiles>C1[C@@H]2[C@@H]([C@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)Br</smiles> is (6S,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(C)=CCc1c(O)cc(O)c2C(=O)C(COc12)c1ccc(O)cc1O</smiles> is A hydroxyisoflavanone that is isoflavanone with hydroxy substituents at positions 5, 7, 2' and 4' and a prenyl group at position 8. It has the role of metabolite. It has the role of phytoalexin. It has the role of antineoplastic agent. It is a conjugate acid of kievitone-7-olate. It is also related to or classified as hydroxyisoflavanone.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C([O-])=O)C([O-])=O</smiles> is the organophosphate oxoanion of overall charge -3 formed from lipid II [undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine] at pH 7.3. It is also related to or classified as organophosphonate oxoanion.
The molecule <smiles>S=C1SC[C@](N1C=2C3=C(OC)C=CC=C3NC2)(O)C(=O)O</smiles> is 4-hydroxy-3-(4-methoxy-1H-indol-3-yl)-2-thioxothiazolidine-4-carboxylic acid. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)O)[NH3+]</smiles> is the L-enantiomer of isoleucinium. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a conjugate acid of a L-isoleucine. It is an enantiomer of a D-isoleucinium.
The molecule <smiles>C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2)Cl)Cl)Cl</smiles> is a member of the class of phenylureas that is urea substituted by a 4-chlorophenyl group and a 3,4-dichlorophenyl group at positions 1 and 3 respectively. It has a role as a disinfectant, an antiseptic drug, an antimicrobial agent, an environmental contaminant and a xenobiotic. It is a dichlorobenzene, a member of monochlorobenzenes and a member of phenylureas. It derives from a 1,3-diphenylurea.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino octasaccharide that is beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc in which the hydroxy groups at positions 2, 3 and 6 of the mannosyl residue have been glycosylated by a beta-D-xylopyranosyl residue, an N-acetyl-beta-D-glucopyranosaminyl-(1->2)-alpha-D-mannopyranosyl group and an alpha-D-mannopyranosyl residue respectively, while the GlcNAc residue at the reducing end carries also an alpha-L-fucosyl residue attached via a (1->3)-linkage. It is also related to or classified as alpha-L-Fucp-(1->3)-{beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)}-D-GlcpNAc . It is also related to or classified as glucosamine oligosaccharide, amino octasaccharide, amino sugar.
The molecule <smiles>COc1cc(cc(O)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1O</smiles> is A monomethoxyflavone that is the 3'-O-methyl derivative of myricetin. It has the role of metabolite. Its functional parent is myricetin. It is a conjugate acid of laricitrin(1-). It is also related to or classified as 5'-hydroxy-3'-methoxyflavone . It is also related to or classified as monomethoxyflavone .  It is also related to or classified as 3'-methoxyflavones . It is also related to or classified as pentahydroxyflavone.
The molecule <smiles>C(C(=O)[C@H]([C@@H](C(=O)C(=O)O)O)O)O</smiles> is a diketoaldonic acid. It has a role as an Escherichia coli metabolite. It derives from a D-gluconic acid. It is a conjugate acid of a 2,5-didehydro-D-gluconate.
The molecule <smiles>O=C(O)C1(O)OC(C(OC(=O)C)C(O)CO)C(NC(=O)C)C(O)C1</smiles> is N-acetyl-7-O-acetylneuraminic acid. It is a conjugate acid of N-acetyl-7-O-acetylneuraminate. It is also related to or classified as N-acetyl-O-acetylneuraminic acid.
The molecule <smiles>N1=C(C(=C(N1C2=C(C=C(C=C2Cl)C(F)(F)F)Cl)NCC(C)=C)[S@+]([O-])C(F)(F)F)C#N</smiles> is A 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(2-methylprop-2-en-1-yl)amino]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile that has S configuration at the sulfoxide. It is also related to or classified as 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(2-methylprop-2-en-1-yl)amino]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile .
The molecule <smiles>C(C[NH3+])C[NH3+]</smiles> is an alkane-alpha,omega-diammonium(2+) that is the dication of trimethylenediamine arising from protonation of both nitrogens. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a trimethylenediamine.
The molecule <smiles>O=C(CCC/C=C\C\C=C/C=C/C(C/C=C\CCCCC)OO)OC(CO)CO</smiles> is 12-HPETE 2-glyceryl ester. Its functional parent is 2-arachidonoylglycerol. It is also related to or classified as 2-monoglyceride .
The molecule <smiles>CCCCC/C=C\\CCC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1NC2=C3C=C4C=C2OC5=C(C=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=C(C(=CC(=C7)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H]1C2=CC(=CC(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N[C@H](CC2=CC(=C(O3)C=C2)Cl)C(=O)N1)N)O)O)O)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)Cl)CO)O)O</smiles> is a teicoplanin A2 that has (4Z)-dec-4-enoyl as the variable N-acyl group. It has a role as a bacterial metabolite.
The molecule <smiles>[NH3+]CC(=O)COP([O-])([O-])=O</smiles> is conjugate base of 3-amino-2-oxopropyl phosphate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>Oc1cc(O)c(C(=O)C=Cc2ccc(O)c(O)c2)c([O-])c1</smiles> is A phenolate anion that is the conjugate base of 2',3,4,4',6'-pentahydroxychalcone, obtained by selective deprotonation of the phenolic hydroxy group at position 2'; major species at pH 7.3. It is also related to or classified as phenolate anion.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-[(3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-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-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=NC(=C1)C2=CC(=O)C=C(N2)/C=N/O</smiles> is a pyridine alkaloid that is 2,2'-bipyridine substituted by a hydroxy group at position 4 and a (E)-(hydroxyimino)methyl group at position 6. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is a member of bipyridines, a monohydroxypyridine, an aldoxime and a pyridine alkaloid. It derives from a hydride of a 2,2'-bipyridine.
The molecule <smiles>C(C(CN)O)C(=O)O</smiles> is a gamma-amino acid comprising 4-aminobutyric acid having a 2-hydroxy substituent. It is a gamma-amino acid and a 3-hydroxy monocarboxylic acid. It derives from a butyric acid. It is a conjugate acid of a 4-amino-3-hydroxybutanoate. It is a tautomer of a gamma-amino-beta-hydroxybutyric acid zwitterion.
The molecule <smiles>[C@@]12([C@@]3([C@H](C[C@](C1)(CN3CCC=4C5=C(C=CC(=C5)O)NC42)[H])CC)[H])C(OC)=O</smiles> is an organic heteropentacyclic compound that is coronaridine in which the hydrogen of the indole moiety that is para- to the indole nitrogen has been replaced by a hydroxy group. It has the role of plant metabolite. It has the role of phytoestrogen. Its functional parent is (-)-coronaridine. It is also related to or classified as methyl ester . It is also related to or classified as organic heteropentacyclic compound, alkaloid ester, secondary amino compound, tertiary amino compound, monoterpenoid indole alkaloid.
The molecule <smiles>C1=CC=C(C=C1)[C@@H]2[C@@H](N[C@H]2CO)CNC(=O)C3=CC=CC=C3F</smiles> is 2-fluoro-N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]benzamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>ClCc1nccn1Cc1ccccc1</smiles> is an imidazole derivative containing benzyl and chloromethyl substituents at positions 1 and 2, respectively. It is also related to or classified as imidazoles.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN</smiles> is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as octadecanoyl (stearoyl). It has a role as a human blood serum metabolite. It is a lysophosphatidylethanolamine 18:0 and a 2-acyl-sn-glycero-3-phosphoethanolamine. It derives from an octadecanoic acid. It is a tautomer of a 2-octadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=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 very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of tricosanoic acid. It derives from a tricosanoic acid. It is a conjugate acid of a tricosanoyl-CoA(4-).
The molecule <smiles>[C@@]12([C@@]([C@@]3([C@@](CC(=O)CC3)(CC1)[H])C)(CC[C@]4(C)[C@H](CC[C@@]24[H])O)[H])[H]</smiles> is A 17beta-hydroxyandrostan-3-one that has beta- configuration at position 5. It is a metabolite of testosterone. It has the role of vasodilator agent. It has the role of androgen. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as 3-oxo-5beta-steroid . It is also related to or classified as 17beta-hydroxyandrostan-3-one .
The molecule <smiles>O([C@H]1[C@@H](O)[C@H](OC(O)[C@@H]1NC(=O)C)CO[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](OS(O)(=O)=O)[C@H]3O)CO)[C@H](O)[C@H]2NC(=O)C)CO)[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)CO</smiles> is an amino pentasaccharide consisting of alpha-L-fucoopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by (1->2) and (1->3) glycosidic linkages and in which the hydroxy group at position 6 of the acetamidogalactopyranose moiety has been glycosylated by a 2-acetamido-2-deoxy-4-O-(3-O-sulfo-beta-D-galactopyranosyl)-beta-D-glucopyranosyl group. Its functional parent is beta-D-Galp-(1->3)-[beta-D-Galp3S-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc. Its functional parent is alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-D-GalpNAc. It is also related to or classified as acetamides, oligosaccharide sulfate, amino pentasaccharide.
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)O)O)O)O)O)O)O)O)O)O)O</smiles> is a trisaccharide consisting of two beta-D-galactopyranose residues and a beta-D-galactopyranose residue joined in sequence by two (1->6) glycosidic bonds. It derives from a beta-D-Glcp-(1->6)-beta-D-Glcp and a beta-D-galactose.
The molecule <smiles>NC(=O)NCNC(O)=O</smiles> is N-(carboxyaminomethyl)urea. It is a conjugate acid of N-(carboxylatoaminomethyl)urea. It is also related to or classified as ureas.
The molecule <smiles>S(OC=1C=C(OC2OC(C(O)C(O)C2O)CO)C=C(C1)/C=C\C3=CC=C(O)C=C3)(O)(=O)=O</smiles> is (Z)-Resveratrol 3-glucoside 5-sulfate. It is also related to or classified as glycoside . It is also related to or classified as stilbenoid.
The molecule <smiles>O=C(CCCCN)[H]</smiles> is an omega-aminoaldehyde that is pentanal which is substituted at position 5 by an amino group. It is an intermediate in the biosynthesis of L-lysine derived alkaloids. It has the role of plant metabolite. It is also related to or classified as omega-aminoaldehyde .
The molecule <smiles>[H][C@]12C[C@H](O)[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)C(O)=O)C(=C)C4</smiles> is an ent-kaurane diterpenoid that is ent-kaur-16-en-19-oic acid carrying an additional 7alpha-hydroxy substituent. It is a conjugate acid of ent-7alpha-hydroxykaur-16-en-19-oate. It is also related to or classified as ent-kaurane diterpenoid.
The molecule <smiles>[H]C1(OC(O)(C(=O)O)CC(O)C1NC(=O)C)C(O)C(O)COC(=O)C</smiles> is N-acetyl-9-O-acetylneuraminic acid. It is a conjugate acid of N-acetyl-9-O-acetylneuraminate. It is also related to or classified as N-acetyl-O-acetylneuraminic acid.
The molecule <smiles>COC(=O)[C@@H]([C@@H]1CCCCN1)C2=CC=CC=C2</smiles> is a methyl phenyl(piperidin-2-yl)acetate that has R configuration alpha to the carbonyl group and S configuration at the stereocentre bearing the nitrogen. It is an enantiomer of a methyl (S)-phenyl[(R)-piperidin-2-yl]acetate.
The molecule <smiles>C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O)O</smiles> is a dihydroxyanthraquinone that is anthracene-9,10-dione in which the two hydroxy groups are located at positions 1 and 2. It has a role as a chromophore, a dye and a plant metabolite.
The molecule <smiles>O1[C@H](C(OCC=C(C)C)(C)C)[C@@H](O)[C@@H]2[C@]3([C@@H]1CC[C@]4([C@H]3CC[C@@H]5[C@@]4(C=6NC=7C=CC=CC7C6C5)C)C)O2</smiles> is Terpendole D. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O[C@@H]1[C@H]2CO[C@H](O2)[C@H](O)[C@H]1O</smiles> is A anhydrohexose that is the 1,6-anhydro-derivative of beta-D-glucopyranose. It has the role of Arabidopsis thaliana metabolite. It has the role of biomarker. It has the role of human metabolite. It is also related to or classified as anhydrohexose .
The molecule <smiles>CC(CSSC[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O)C(=O)N1CCC[C@H]1C(O)=O</smiles> is an organic disulfide in which the disulfide bond links two units of captopril. It is a secondary metabolite of captopril. It has the role of metabolite. Its functional parent is captopril. It is also related to or classified as organic disulfide .
The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)NC(=C2C(=NC3=CC=C(C=C3)CN4CCCCC4)C5=CC=CC=C5)O</smiles> is an oxindole that is indolin-2-one which is substituted at position 5 by an (ethylsulfonyl)nitrilo group and at position 2 by a methylidene group, which is itself substituted by a phenyl group and a [4-(piperidin-1-ylmethyl)phenyl]amino group. An Aurora B kinase inhibitor, it is used to inhibit chromosome alignment and segregation. It has a role as an Aurora kinase inhibitor. It is a member of oxindoles, a member of piperidines, a sulfonamide, an enamine and a tertiary amino compound.
The molecule <smiles>CC(C)C[C@H](C(=O)NCC(=O)N1CCC(CC1)C2=CC(=NN2C)C3=C(C(=C(C=C3)OCC4=CC=C(O4)C(=O)O)Cl)Cl)N=C(N)N</smiles> is a leucine derivative obtained by fpormal condensation of the secondary amino group of 5-({2,3-dichloro-4-[1-methyl-5-(piperidin-4-yl)-1H-pyrazol-3-yl]phenoxy}methyl)-2-furoic acid and the carboxy group of N-amidino-L-leucylglycine It is a member of guanidines, a furoic acid, a pyrazolylpiperidine, a glycine derivative, a dichlorobenzene and a D-leucine derivative.
The molecule <smiles>COC1=CC(=CC(=C1)COC2=CC(=C(C=C2C(=O)CCC3CCN(CC3)CCNS(=O)(=O)C)Cl)N)OC.Cl</smiles> is a hydrochloride salt obtained by mixing equimolar amounts of RS 39604 with hydrochloric acid. A potent and selective 5-HT4 antagonist, with a pKi of 9.1 at 5-HT4 receptors in guinea pig striatal membranes and greater than 1000-fold selectivity over 5-HT1A, 2C, 3 and D1, D2, M1, M2, AT1, B1 and alpha1C receptors. The ketone group gives RS 39604 a relatively long half life; it is also orally active and so suitable for in vivo studies. It has a role as a serotonergic antagonist. It contains a RS 39604(1+).