mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1=C(CO)C=CC=C1</smiles> is A methylbenzyl alcohol that is toluene in which one of the ortho hydrogens has been replaced by a hydroxymethyl group.   It is also related to or classified as aromatic primary alcohol . It is also related to or classified as methylbenzyl alcohol, toluenes.
The molecule <smiles>COc1cc(C=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)ccc1O</smiles> is an acyl-CoA(4-) that is the tetraanion of feruloyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. It is also related to or classified as acyl-CoA(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)CC3=CC=CC=C3OC</smiles> is N-[(4R,7S,8R)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-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>COC(=O)[C@@]1([C@@H](CCC2=C1C(=O)C3=C(C=C(C=C3O2)CO)O)O)O</smiles> is a member of the class of xanthones that is methyl (1R)-2,3,4,9-tetrahydro-1H-xanthene-1-carboxylate substituted by hydroxy groups at positions 1, 2 and 8, a hydroxymethyl group at position 6 and an oxo group at position 9. It has been isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a member of phenols, an aromatic primary alcohol, a member of xanthones, a methyl ester, a tertiary alcohol and a secondary alcohol.
The molecule <smiles>O1[C@H](C(O)(C)C)[C@@H](O)[C@@H]2[C@]3([C@@H]1CC[C@]4([C@@]3(O)CC[C@@H]5[C@@]4(C=6NC=7C=CC=CC7C6C5)C)C)O2</smiles> is Terpendole I. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)[C@@H](O)[C@@H](O)C[C@@]21OC3=O</smiles> is conjugate base of gibberellin A8. It is also related to or classified as gibberellin carboxylic acid anion.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@H]3[C@@H]([C@H](OC([C@@H]3O)O)CO)O)CO)O)O)O)O</smiles> is a glucotriose consisting of two molecules of alpha-D-glucopyranose and a D-glucopyranose moiety joined together in sequence by (1->4) and (1->3) glycosidic bonds. It derives from a nigerose and an alpha-maltose.
The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H]1O)[C@H](O)CO</smiles> is A D-mannofuranose that has beta configuration at the anomeric centre. It is also related to or classified as D-mannofuranose .
The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(4-methoxyphenyl)-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>O1[C@@]2([C@@H](O)CC3=CC=C(N3[C@@H]4[C@H]1[C@H](N5C(C)=CC=C5[C@H]24)C)C)[C@@H](O)C</smiles> is Bipolamine D. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound.
The molecule <smiles>O1C(C2=CC(=CC=C2)C(=O)C3=CC=CC=C3)=C(O)C(=O)C=4C1=CC(O)=CC4O</smiles> is 2-(3-benzoylphenyl)-3,5,7-trihydroxychromen-4-one. Its functional parent is galangin.  It is also related to or classified as 7-hydroxyflavonol . It is also related to or classified as trihydroxyflavone.
The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC(O)=C(O)C=C3)C(OC)=CC(O)=C2</smiles> is Caryatin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide.  It is also related to or classified as lactam . It is also related to or classified as cyclobutanes, azamacrocycle.
The molecule <smiles>C1=CC(=CC=C1O)[O]</smiles> is a member of the class of benzosemiquinones which results from the removal of one hydrogen atom with its electron from hydroquinone (or from the addition of one hydrogen atom with its electron to p-benzoquinone). It is a member of 1,4-benzosemiquinones and a member of benzosemiquinones.
The molecule <smiles>CC1(C)[C@]2(O[C@]3(CC[C@]4(C)[C@@]5(C)C6=C(C7=CC=CC=C7N6)C[C@]5([H])CC[C@]4([C@@]38[C@@]([C@@]2(O[C@@H](O1)C=C(C)C)[H])(O8)[H])O)[H])[H]</smiles> is terpendole C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> is 5alpha-cholestane-3beta,5,6beta-triol. It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as 6beta-hydroxy steroid, 5alpha-hydroxy steroid.
The molecule <smiles>C1C[C@H](NC1)C(=O)[O-]</smiles> is an optically active form of prolinate having L-configuration. It has a role as a human metabolite. It is a prolinate and a L-alpha-amino acid anion. It is a conjugate base of a L-proline. It is an enantiomer of a D-prolinate.
The molecule <smiles>Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1</smiles> is A pyrimidine nucleoside in which cytosine is attached to ribofuranose via a beta-N(1)-glycosidic bond. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. Its functional parent is cytosine. It is also related to or classified as cytidines.
The molecule <smiles>C[C@@H]1O[C@@H]1P(O)([O-])=O</smiles> is an organophosphonate oxoanion obtained by deprotonation of one of the two phosphonate OH groups of (1R,2S)-epoxypropylphosphonic acid; major species at pH 7.3. It has the role of antimicrobial agent. It is a conjugate acid of (1R,2S)-epoxypropylphosphonate(2-). It is also related to or classified as organophosphonate oxoanion.
The molecule <smiles>C1=CC=C(C(=C1)C#CC2=CC=C(C=C2)[C@H]3[C@@H](N[C@@H]3C#N)CO)F</smiles> is (2S,3R,4R)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1CC2=C(C(C3=CC=CC=C31)N4C=CN=C4)C(=CC(=C2)Cl)Cl</smiles> is a member of the class of dibenzannulenes that is 10,11-dihydrodibenzo[a,d][7]annulene carrying two chloro substituents at positions 2 and 4 as well as an imidazol-1-yl substituent at position 5. It is a member of imidazoles, an organochlorine compound and a dibenzannulene. It derives from a hydride of a dibenzo[a,d][7]annulene.
The molecule <smiles>O[C@H]1CO[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](OC(=O)Cc3c[nH]c4ccccc34)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is (indol-3-ylacetyl)-myo-inositol 3-L-arabinoside. Its functional parent is myo-inositol. It is also related to or classified as arabinoside . It is also related to or classified as indolyl carbohydrate, monosaccharide derivative.
The molecule <smiles>C=1C=C(C(CCCN2[C@H](CCC[C@H]2C)C)(C=3N=CC=CC3)O)C=CC1.Cl.O</smiles> is Pirmenol hydrochloride. It is also related to or classified as benzenes, organic amino compound.
The molecule <smiles>Cc1ccc(O)cc1</smiles> is A cresol that consists of toluene substituted by a hydroxy group at position 4. It is a metabolite of aromatic amino acid metabolism produced by intestinal microflora in humans and animals. It has the role of uremic toxin. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is also related to or classified as cresol .
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a branched amino trisaccharide that consists of N-acetyl-alpha-D-galactosamine having a beta-D-galactosyl residue attached at the 3-position and an alpha-N-acetylneuraminosyl residue attached at the 6-position. It has a role as an epitope. It is an amino trisaccharide and a galactosamine oligosaccharide.
The molecule <smiles>S(O[C@H]1[C@H](O[C@@H]2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](O[C@@H]1CO)CO)(O)(=O)=O</smiles> is A glycosyl alditol derivative consisting of an alpha-L-idopyranuronic acid residue and a 2,5-anhydro-4-O-sulfo-D-glucitol residue joined in sequence by a (1->3) glycosidic bond. Its functional parent is alpha-L-iduronic acid. It is also related to or classified as monocarboxylic acid, oligosaccharide sulfate, glycosyl alditol derivative.
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(4-fluorophenyl)-3-[(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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC1C(=O)NC(=O)NC1=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. Its functional parent is barbituric acid. It is a conjugate acid of dialurate. It is also related to or classified as barbiturates .
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)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC[C@H](C)[C@H](N)C([O-])=O</smiles> is the L-enantiomer of isoleucinate. It has the role of Saccharomyces cerevisiae metabolite. It has the role of plant metabolite. It has the role of Escherichia coli metabolite. It is also related to or classified as isoleucinate . It is also related to or classified as L-alpha-amino acid anion .
The molecule <smiles>C[C@@H]\\1C[C@@H](OC(=O)C[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)CC/C(=C1)/C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C</smiles> is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has a role as an actin polymerisation inhibitor, an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, a macrocycle and an organobromine compound.
The molecule <smiles>O=C1C(CC=C(C)C)(CC=C(C)C)C(=O)C(O)=C1O</smiles> is Hulupinic acid. It is also related to or classified as enol . It is also related to or classified as enone .
The molecule <smiles>O=C1C2=C(C3=C(NC4=C3C[C@@H]5CC[C@@]6([C@@]([C@@]45C)(CC[C@H]7[C@@]68O[C@@H]8[C@H](O)[C@H](O7)C(OC(=O)C)(C)C)C)O)C=C2)C[C@@H]9[C@@H]1C(OC9(C)C)(C)C</smiles> is Lolitrem J. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[H]C(=CC(C)=CC(O)=O)C=C(C)C=C([H])c1c(C)cc(OC)c(C)c1C</smiles> is A retinoid that consists of 3,7-dimethylnona-2,4,6,8-tetraenoic acid having a 4-methoxy-2,3,6-trimethylphenyl group attached at position 9. It is also related to or classified as retinoid .
The molecule <smiles>C[N+]1=CCCC1</smiles> is an organic cation that is 1-pyrroline bearing an N-methyl substituent. It has a role as a human metabolite and a mouse metabolite. It derives from a hydride of a 1-pyrrolinium.
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,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>OC(=O)C(=O)Cc1c[nH]c2ccc(OCc3ccccc3)cc12</smiles> is A pyruvic acid having a 5-benzyloxyindol-3-yl group at the 3-position. Its functional parent is pyruvic acid. It is a conjugate acid of 3-(5-benzyloxyindol-3-yl)pyruvate. It is also related to or classified as indol-3-yl carboxylic acid.
The molecule <smiles>C[C@H](CCC(=O)NCCS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is the bile acid taurine conjugate of lithocholic acid. It has the role of human metabolite. Its functional parent is lithocholic acid. It is a conjugate acid of taurolithocholate.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as bile acid taurine conjugate.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)C(=O)C3=CC=NC=C3)C)OC)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(pyridin-4-yl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=C(C(=O)O)O[C@@H]1C=C(C=C[C@H]1O)C(=O)O</smiles> is the (3R,4R)-stereoisomer of 5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid. It has a role as a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a plant metabolite. It is a conjugate acid of a chorismate(2-).
The molecule <smiles>O1CC(C=2C(OC)=CC=3OCOC3C2)C(=O)C=4C1=CC(O)=CC4O</smiles> is Cicerin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>ClC1=C(OC)C=C2CC(=CC=C[C@@H](OC)[C@]3(O)NC(O[C@H]([C@H]([C@H]4[C@]([C@H](CC(N(C1=C2)[C@@H]5O[C@@H]([C@@H](OC(=O)N)[C@@H]([C@H]5O)O)CO)=O)OC(=O)C(C)C)(O4)C)C)C3)=O)C</smiles> is 4''-O-Carbamoyl ansamitocinoside P-3. It is also related to or classified as O-acyl carbohydrate, fatty acid derivative.
The molecule <smiles>COC1=CC(C=C(OC)C1=O)=C1C=C(OC)C(=O)C(OC)=C1</smiles> is A dimeric cyclic ketone arising from enzymic oxidation of 2,6-dimethoxyphenol. It is also related to or classified as cyclic ketone.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCCCCC(=O)N</smiles> is a primary fatty amide resulting from the formal condensation of the carboxy group of (15Z)-tetracosenoic acid with ammonia. It derives from a (15Z)-tetracosenoic acid.
The molecule <smiles>C1=CC=NC(=C1)C(=O)NNC(=O)C2=CC(=CC=C2)[N+](=O)[O-]</smiles> is N'-[(3-nitrophenyl)-oxomethyl]-2-pyridinecarbohydrazide. It is also related to or classified as pyridinemonocarboxylic acid, aromatic carboxylic acid.
The molecule <smiles>C([C@H](CCSSCC[C@@H](C(=O)O)N)N)(O)=O</smiles> is A homocystine in which both chiral centres have L configuration. Its functional parent is L-homocysteine. It is also related to or classified as homocystine .
The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H](/C=C\\C=C\\C=C\\[C@H](C/C=C\\CCC(=O)O)O)O</smiles> is a dihydroxydocosahexaenoic acid that is (4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 7S- and 14S-positions. It has a role as a human xenobiotic metabolite and a specialised pro-resolving mediator. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (7S,14S)-dihydroxy-(4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoate.
The molecule <smiles>CC1(C)C(C=C(Cl)Cl)C1C(O)=O</smiles> is 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid. Its functional parent is cyclopropanecarboxylic acid. It is also related to or classified as organochlorine compound .
The molecule <smiles>O=C(NC1C(OC2OC3C(O)C(NC)C(OC4OC(C(N)C(C4O)O)CO)OC3CC2N)C(O)C(O)C(C1)N)C</smiles> is N3'-Acetylapramycin. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>CC(C)[C@H](C(=O)[O-])O</smiles> is a hydroxy monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (R)-2-hydroxy-3-methylbutyric acid. The major species at pH 7.3. It is a conjugate base of a (R)-2-hydroxy-3-methylbutyric acid. It is an enantiomer of a (S)-2-hydroxy-3-methylbutyrate.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A glycosylgalactose consisting of beta-D-galactose having an alpha-L-fucosyl residue attached at the 2-position. It has the role of epitope. It is also related to or classified as alpha-L-Fucp-(1->2)-D-Galp .
The molecule <smiles>O[C@H]1[C@@]2([C@@H]3C(=CC[C@H]2C[C@H](C1)O)[C@H]4[C@](/C(=C/CCC(=C)C(C)C)/CC4)(C)CC3)C</smiles> is Abscisterol E. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C(C(CCSSCCC(C(=O)[O-])[NH3+])[NH3+])([O-])=O</smiles> is dizwitterionic form of homocystine arising from transfer of two protons from the carboxy to the amino groups; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>CC1([C@@H]2CC[C@]1(C(=O)C2)CS(=O)(=O)O)C</smiles> is the S enantiomer of camphorsulfonic acid. It is a conjugate acid of a (S)-camphorsulfonate. It is an enantiomer of a (R)-camphorsulfonic acid.
The molecule <smiles>O[C@]12[C@@]([C@@]3([C@@H](CC1)CC4=C3NC5=C4C=C6C(=C5)C=7[C@H](C6)C(OC(C7)(C)C)(C)C)C)(CC[C@@H]8O[C@@H]([C@H](OC(=O)C)C=C28)C(O)(C)C)C</smiles> is Janthitrem G. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[H][C@]1(CC[C@@H](O)[C@]2(O1)O[C@@]([H])(CC(C)=C2)[C@H](C)\C=C\[C@@]1([H])CC[C@@]2(CC[C@@]3([H])O[C@]([H])([C@@H](O)C[C@H](C)[C@@]4([H])O[C@@]5(CCCCO5)CC[C@H]4C)C(=C)[C@@H](O)[C@]3([H])O2)O1)C[C@@](C)(O)C(O)=O</smiles> is A polycyclic ether that is produced by several species of dinoflagellates, and is known to accumulate in both marine sponges and shellfish.  A polyketide, polyether derivative of a C38 fatty acid, it is one of the primary causes of diarrhetic shellfish poisoning (DSP). It is a potent inhibitor of specific protein phosphatases and is known to have a variety of negative effects on cells. It has the role of calcium ionophore. It has the role of EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor. It has the role of marine metabolite. It is also related to or classified as polycyclic ether.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@H](O4)O)NC(=O)C)O)O)NC(=O)C)CO)O)O</smiles> is a linear amino tetrasaccharide comprised of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-alpha-D-galactosamine residues linked sequentially (2->3), (1->3) and (1->6). It is an amino tetrasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
The molecule <smiles>CC(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O</smiles> is flutamide. It has the role of androgen antagonist. It has the role of antineoplastic agent. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as (trifluoromethyl)benzenes.
The molecule <smiles>C1=NC(=C(N1)C(=O)N)N</smiles> is an aminoimidazole in which the amino group is at C-5 with a carboxamido group at C-4. It has a role as a mouse metabolite. It is an aminoimidazole and a monocarboxylic acid amide.
The molecule <smiles>CC(\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C</smiles> is A  carotenone that is beta-carotene in which the 4 position has undergone formal oxidation to afford the corresponding ketone. Isolated as orange-red crystals, it is widely distributed in marine invertebrates. It has the role of cofactor. It has the role of animal metabolite. It has the role of marine metabolite. It has the role of bacterial metabolite. It is also related to or classified as carotenone.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3=CN=CC=C3</smiles> is 2-methoxy-N-[(4R,7S,8R)-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]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CC(=CC=C1)CO</smiles> is a methylbenzyl alcohol that is toluene in which one of the meta hydrogens has been replaced by a hydroxymethyl group. It is a primary alcohol and a methylbenzyl alcohol.
The molecule <smiles>[C@]12(O[C@@](CC(=C1)C)([C@@H](/C=C/[C@@]3(O[C@@]4(O[C@@]5([C@](O[C@]([C@H](C[C@@H]([C@]6(O[C@]7(CC[C@H]6C)[C@@H](CCCO7)C)[H])C)O)(C([C@H]5O)=C)[H])(CC4)[H])[H])CC3)[H])C)[H])O[C@@H](CC[C@H]2O)C[C@@](C(O)=O)(C)O</smiles> is A ketal that is a marine toxin structurally related to okadaic acid.  Produced by dinoflagellates it is known to accumulate in shellfish and cause diarrhoeic shellfish poisoning. It is an inhibitor of serine/threonine protein phosphatases 1 (PP1) and PP2A and has been shown to promote cancer cell growth in tumour cell lines and animal models. It has the role of toxin. It has the role of EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor. It has the role of animal metabolite. It has the role of marine metabolite. Its functional parent is okadaic acid. It is also related to or classified as ketal.
The molecule <smiles>C[NH2+]CCCC[NH3+]</smiles> is dication of N-methylputrescine arising from protonation of both amino groups; major species at pH 7.3. It has the role of human metabolite. It is a conjugate acid of N-methylputrescine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C1=C(OC(=C1)C(O)O)C=O</smiles> is a member of the class of furans carrying dihydroxymethyl and formyl substituents at positions 2 and 5 respectively. It is a member of furans, an arenecarbaldehyde and an aldehyde hydrate.
The molecule <smiles>OC(=O)C(=O)CF</smiles> is A pyruvic acid derivative having a 3-fluoro substituent. Its functional parent is pyruvic acid. It is a conjugate acid of 3-fluoropyruvate. It is also related to or classified as 2-oxo monocarboxylic acid . It is also related to or classified as organofluorine compound .
The molecule <smiles>OC1O[C@H](CCC(=O)c2cccc(c2)C(O)=O)[C@@H](O)[C@H]1O</smiles> is an analogue of futalosine lacking the hypoxanthine moiety. Its functional parent is futalosine. It is a conjugate acid of dehypoxanthine futalosinate. It is also related to or classified as benzoic acids.
The molecule <smiles>NC(CS)C(O)=O</smiles> is A sulfur-containing amino acid that is propanoic acid with an amino group at position 2 and a sulfanyl group at position 3. It has the role of fundamental metabolite. It is a conjugate acid of cysteinate(1-). It is also related to or classified as polar amino acid .  It is also related to or classified as alpha-amino acid . It is also related to or classified as sulfur-containing amino acid.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> is N-[(4S,7S,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CC[C@@H]2[C@@]([C@]1(CC/C(=C/CO)/CO)O)(CCCC2(C)C)C</smiles> is a labdane diterpenoid that is peregrinol in which one of the hydrogens of the methyl group attached to the double bond has been replaced by a hydroxy group. It is a tertiary alcohol, a labdane diterpenoid, a carbobicyclic compound, a primary allylic alcohol and a triol. It derives from a peregrinol.
The molecule <smiles>[H][C@]12CCCN3O[Fe-3]456(ON(CCC[C@]([H])(NC(=O)CNC(=O)CNC(=O)CNC1=O)C(=O)N[C@@]([H])(CCCN(O4)C(C)=[O+]5)C(=O)N2)C(C)=[O+]6)[O+]=C3C</smiles> is A member of the class of ferrichromes that is an iron(III) chelate of a homodetic cyclic peptide made up of a tripeptide of glycine and a tripeptide of N(4)-acetyl-N(4)-hydroxy-L-ornithine. It has the role of Escherichia coli metabolite. It is also related to or classified as ferrichromes .