mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC(=O)CC(=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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (15Z,18Z,21Z,24Z,27Z)-3-oxotriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA, a 3-oxo-fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (15Z,18Z,21Z,24Z,27Z)-3-oxotriacontapentaenoyl-CoA(4-).
The molecule <smiles>COC(=O)CCCCCC(=O)N(O)CCCCC(NC(=O)C1COC(=N1)c1ccccc1O)C(=O)OC(C)CC(=O)NC1CCCCN(O)C1=O</smiles> is A carboxylic ester-lactam secreted by Mycobacterium tuberculosis which is both lipid- and water-soluble and acts as a siderophore. It has the role of siderophore.  It is also related to or classified as methyl ester .  It is also related to or classified as lactam . It is also related to or classified as cyclic hydroxamic acid, 1,3-oxazoles.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC2=CC=C(C=C2)F)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having a 4-O-[3-(4-fluorophenyl)propyl]-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCCCC(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is arachidic acid acid in which the 19-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid and a long-chain fatty acid. It derives from an icosanoic acid.
The molecule <smiles>C[C@H]1Oc2cc(O)c3c(oc(-c4ccc(O)cc4O)c(CC=C(C)C)c3=O)c2C1(C)C</smiles> is A  furochromene that is 8,9-dihydro-4H-furo[2,3-h]chromen-4-one substituted by a 2,4-dihydroxyphenyl group at position 2, a hydroxy group at position 5, methyl groups at positions 8, 9 and 9 and a prenyl group at position 3. It has been isolated from the twigs of Morus nigra and has been found to promote adipogenesis. It has the role of plant metabolite. It is also related to or classified as trihydroxyflavone, furochromene, extended flavonoid.
The molecule <smiles>CC[C@@H](C(/C=C/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O)O</smiles> is a member of the class of resolvins that is (5Z,8Z,11Z,13E,15E)-icosapentaenoic acid which is substituted at positions 17 and 18 by hydroxy groups (the 17,18S stereoisomer). It has a role as an anti-inflammatory agent. It is a resolvin, a secondary allylic alcohol, a diol and a hydroxy polyunsaturated fatty acid.
The molecule <smiles>[H]\C(C(C)C)=N\O</smiles> is A 2-methylpropanal oxime in which the oxime double bond has Z geometry. It is also related to or classified as 2-methylpropanal oxime .
The molecule <smiles>CC1=CC=C(C=C1)NC(=O)C</smiles> is a member of the class of toluenes that is 4-aminotoluene in which one of the hydrogens attached to the amino group has been replaced by an acetyl group. It is a member of toluenes and a member of acetamides. It derives from a p-toluidine.
The molecule <smiles>O=C(Nc1cccnc1)c1cc(cc(c1)C(=O)Nc1cccnc1)C(=O)Nc1cccnc1</smiles> is A tricarboxylic acid triamide resulting from the formal condensation of the each carboxy group or benzene-1,3,5-tricarboxylic acid with the primary amino group of a molecule of 3-aminopyridine. Its functional parent is benzene-1,3,5-tricarboxylic acid. It is also related to or classified as secondary carboxamide . It is also related to or classified as tricarboxylic acid triamide.
The molecule <smiles>C1=COC(=C1)C(=O)OC2=CN=CC(=C2)Br</smiles> is 5-Bromopyridin-3-yl furan-2-carboxylate. It has the role of anticoronaviral agent. Its functional parent is 2-furoic acid. It is also related to or classified as carboxylic ester .
The molecule <smiles>ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1</smiles> is A chlorophenylethylene that is ethylene substituted by two 4-chlorophenyl groups at position 1 and two chlorine atoms at position 2. It has the role of human xenobiotic metabolite. It has the role of persistent organic pollutant. It is also related to or classified as chlorophenylethylene, monochlorobenzenes.
The molecule <smiles>CC(=C)C(O)CC\C(C)=C\CC\C(C)=C\C[C@@]12Oc3cc(O)cc(O)c3C(=O)[C@]1(O)Oc1cc(O)ccc21</smiles> is an extended flavonoid that is 5a,10a-dihydro-11H-[1]benzofuro[3,2-b]chromen-11-one substituted by hydroxy groups at positions 1, 3, 8 and 10a and a 3-hydroxy-2,6,10-trimethyldodeca-1,6,10-trien-12-yl group at position 5a. It has been isolated from the twigs of Morus nigra. It has the role of plant metabolite. It is also related to or classified as polyphenol, organic heterotetracyclic compound, extended flavonoid.
The molecule <smiles>C1=CC2=C(C=C1O)C(=CN2)CC=O</smiles> is an aldehyde that is acetaldehyde substituted by a 5-hydroxyindol-3-yl group. It has a role as a mouse metabolite and a human metabolite. It is a member of hydroxyindoles and an indoleacetaldehyde.
The molecule <smiles>[H]\C(C(C)C)=N/O</smiles> is A 2-methylpropanal oxime in which the oxime double bond has E geometry. It is also related to or classified as 2-methylpropanal oxime .
The molecule <smiles>C[C@H](C[C@@H](CC(C)(C)O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a 12-hydroxy steroid, a 25-hydroxy steroid, a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid and a 23-hydroxy steroid. It derives from a hydride of a 5beta-cholestane.
The molecule <smiles>CC(=C)[C@@H]1Cc2c(O1)cc(O)c1C(=O)[C@@]3(O)Oc4cc(O)ccc4[C@@]3(CC=C(C)C)Oc21</smiles> is an extended flavonoid that is the 2S*-diastereomer of nigrasin E. It has been isolated from the twigs of Morus nigra. It has the role of plant metabolite. It is also related to or classified as polyphenol, organic heteropentacyclic compound, extended flavonoid.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3</smiles> is N-[[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=CC=C1CC(=O)O)Cl</smiles> is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 4-chlorophenyl group. It has a role as a xenobiotic metabolite. It is a monocarboxylic acid and a member of monochlorobenzenes. It derives from an acetic acid. It is a conjugate acid of a 4-chlorophenylacetate.
The molecule <smiles>CC(C)[C@H](N(O)O)C([O-])=O</smiles> is an N,N-dihydroxy-alpha-amino-acid anion resulting from removal of a proton from the carboxylic acid group of N,N-dihydroxy-L-valine. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as N,N-dihydroxy-alpha-amino-acid anion.
The molecule <smiles>C[C@H]\\1C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2(C(=O)CC[C@@H]([C@@H](/C(=C1)/C)O)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)O</smiles> is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO[C@@]8(C[C@@H]([C@H]([C@@H](O8)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)O)NC(=O)C)CO)O)O)O)O)O</smiles> is a branched amino octasaccharide comprising a linear pentasaccharide chain of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and D-glucose residues linked sequentially (2->6), (1->4), (1->6) and (1->4), to the galactose residue nearer to the reducing end is also linked (1->3) a linear alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl trisaccharide unit. It is an amino octasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CC(=C)[C@H]1Cc2c(O1)cc(O)c1C(=O)[C@@]3(O)Oc4cc(O)ccc4[C@@]3(CC=C(C)C)Oc21</smiles> is an extended flavonoid that is 1,2,6a,11b-tetrahydro-6H-[1]benzofuro[3,2-b]furo[2,3-h]chromene substituted by hydroxy groups at positions 5, 6a and 9, a prenyl group at position 11b, a prop-1-en-2-yl group at position 2 and an oxo group at position 6. It has been isolated from the twigs of Morus nigra. It has the role of metabolite. It has the role of plant metabolite. It is also related to or classified as polyphenol, organic heteropentacyclic compound, extended flavonoid.
The molecule <smiles>[H]\C(C=C)=C(/O)C([O-])=O</smiles> is A 2-hydroxypenta-2,4-dienoate in which the double bond between positions 2 and 3 has E- (cis-) geometry. It is also related to or classified as 2-hydroxypenta-2,4-dienoate . It is also related to or classified as 2-hydroxy fatty acid anion .
The molecule <smiles>CSCCCC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a thia-alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose having a 5-(methylsulfanyl)-N-(sulfooxy)pentanimidoyl group attached to the anomeric sulfur. It is a thia-alkylglucosinolic acid and an organic sulfide. It is a conjugate acid of a glucoerucin(1-).
The molecule <smiles>CC(C)[C@H](N(O)O)C(O)=O</smiles> is an N,N-dihydroxy amino acid that is derived from L-valine. It is a conjugate acid of N,N-dihydroxy-L-valinate. It is also related to or classified as N,N-dihydroxy-alpha-amino acid, L-valine derivative.
The molecule <smiles>CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC</smiles> is a phthalate ester that is the bis(2-ethylhexyl) ester of benzene-1,2-dicarboxylic acid. It has a role as an apoptosis inhibitor, an androstane receptor agonist and a plasticiser. It is a phthalate ester and a diester.
The molecule <smiles>C=1(C=C(C=NC1)Cl)OC(C2=CSC=N2)=O</smiles> is 5-Chloropyridin-3-yl thiazole-4-carboxylate. It has the role of anticoronaviral agent. It is also related to or classified as aromatic carboxylic acid, thiazoles.
The molecule <smiles>COC1=CC(=O)C=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O</smiles> is 2-hexaprenyl-6-methoxy-1,4-benzoquinone. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as 2-methoxy-6-all-trans-polyprenyl-1,4-benzoquinone.
The molecule <smiles>CC(C)=CC[C@]12Oc3cc4O[C@H](Cc4c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc21)C(C)(C)O</smiles> is an extended flavonoid  that is the 2R*-diastereomer of nigrasin C. It has been isolated from the twigs of Morus nigra. It has the role of plant metabolite. It is also related to or classified as polyphenol, organic heteropentacyclic compound, extended flavonoid.
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)CCCCCCCCCCCCCCO)O</smiles> is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 15-hydroxypentadecanoic acid. It is a long-chain fatty acyl-CoA, an omega-hydroxy fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a 15-hydroxypentadecanoic acid. It is a conjugate acid of a 15-hydroxypentadecanoyl-CoA(4-).
The molecule <smiles>COc1cc(OC)c2c(O)c3[C@@H](C)O[C@@H](C)Cc3cc2c1</smiles> is Karwinaphthol B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CNC(=O)CNC(=O)C[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)N)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)CO)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)NC(=O)C</smiles> is the organophosphate oxoanion that at pH 7.3 is the major microspecies present of undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)3-L-lysyl-D-alanyl-D-alanine, formed by loss of two protons from the diphospho group. It is a conjugate base of an undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)3-L-lysyl-D-alanyl-D-alanine.
The molecule <smiles>C1C(NC(=O)NC1=O)C(=O)O</smiles> is a pyrimidinemonocarboxylic acid that results from the base-catalysed cyclisation of N(alpha)-carbethoxyasparagine. It is a secondary amide, a monocarboxylic acid, a pyrimidinemonocarboxylic acid and a N-acylurea. It derives from an orotic acid. It is a conjugate acid of a dihydroorotate.
The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of UDP-N-acetyl-D-mannosamine; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>C12=C(C(C(C3=CC=C(O)C=C3)=CO1)=O)C(=CC(=C2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C([O-])=O)O)O)O)OC)[O-]</smiles> is prunetin-C(8)-beta-D-glucuronide(2-). It is also related to or classified as beta-D-glucuronoside(1-) . It is also related to or classified as phenolate .
The molecule <smiles>CC(C)=CC[C@]12Oc3cc4O[C@@H](Cc4c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc21)C(C)(C)O</smiles> is an extended flavonoid that is 2,3,5a,10b-tetrahydro-5H-[1]benzofuro[3,2-b]furo[3,2-g]chromene substituted by hydroxy groups at positions 4, 5a and 8, a 2-hydroxypropan-2-yl group at position 2, a prenyl group at position 10b and an oxo group at position 5. It has been isolated from the twigs of Morus nigra. It has the role of metabolite. It has the role of plant metabolite. It is also related to or classified as polyphenol, organic heteropentacyclic compound, extended flavonoid.
The molecule <smiles>C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)I)[O-])I)I)I)C(=O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of 2-(2,4,5,7-tetraiodo-6-oxido-3-oxo-8a,10a-dihydroxanthen-9-yl)benzoic acid. It has a role as a fluorescent dye. It contains an erythrosin(2-).
The molecule <smiles>CC(C)[C@H](NO)C([O-])=O</smiles> is A monocarboxylic acid anion, obtained by removal of a proton from the carboxylic acid group of N-hydroxy-L-valine.  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as hydroxylamines, N-hydroxy-alpha-amino-acid anion.
The molecule <smiles>C[C@H](CCCC(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)[O-])O)O)O)[C@H]2CC[C@@H]\\3[C@@]2(CCC/C3=C\\C=C/4\\C[C@H](CCC4=C)O)C</smiles> is a steroid glucuronide anion that is the conjugate base of calcidiol 25-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It derives from a calcidiol. It is a conjugate base of a calcidiol 25-O-(beta-D-glucuronide).
The molecule <smiles>Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1</smiles> is A galloyl-beta-D-glucose compound having five galloyl groups in the 1-, 2-, 3-, 4- and 6-positions. It has the role of geroprotector. It has the role of antineoplastic agent. It has the role of radical scavenger. It has the role of hepatoprotective agent. It has the role of radiation protective agent. It has the role of anti-inflammatory agent. It has the role of plant metabolite. It is a conjugate acid of 1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose(1-). It is also related to or classified as galloyl beta-D-glucose, gallate ester.
The molecule <smiles>CC(C)=CC[C@]12Oc3cc4OC(C)(C)[C@@H](O)Cc4c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc21</smiles> is an extended flavonoid that is the 3S*-diastereomer of nigrasin A. It has been isolated from the twigs of Morus nigra. It has the role of plant metabolite. It is also related to or classified as polyphenol, organic heteropentacyclic compound, extended flavonoid.
The molecule <smiles>C1=CC=C(C=C1)C2=NNN=C2C3=CC=CC=C3</smiles> is a member of the class of triazoles that is 2H-1,2,3-triazole carrying two phenyl substituents at positions 4 and 5. It is a triazole and a ring assembly. It derives from a 2H-1,2,3-triazole.
The molecule <smiles>CC(C)[C@H](NO)C(O)=O</smiles> is an N-hydroxyamino acid that is derived from L-valine. It is a conjugate acid of N-hydroxy-L-valinate. It is also related to or classified as N-hydroxy-alpha-amino-acid . It is also related to or classified as hydroxy-L-valine, hydroxylamines.
The molecule <smiles>CN1C=NC(=C1C[C@@H](C(=O)O)N(C)C)S</smiles> is a L-histidine derivative that is N,N-dimethyl-L-histidine substituted at positions N3 and C5 on the imidazole ring by methyl and mercapto groups respectively. It has a role as a marine metabolite, an antioxidant and a radical scavenger. It is an aryl thiol and a L-histidine derivative. It is a tautomer of an ovothiol C zwitterion.
The molecule <smiles>S1[C@]2(NC(=O)[C@](SC)(CO)NC2=O)CC=3[C@H]1[C@@H](O)C=CC3</smiles> is Spirogliotoxin. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCC[N+](C)(C)C.[Br-]</smiles> is a quarternary ammonium cation having one dodecyl and three methyl substituents around the central nitrogen. It has a role as a surfactant. It is a quaternary ammonium salt and a bromide salt. It contains a dodecyltrimethylammonium ion.
The molecule <smiles>CC(C)=CC[C@]12Oc3cc4OC(C)(C)[C@H](O)Cc4c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc21</smiles> is an extended flavonoid that is 3,4,6a,11b-tetrahydro-2H,6H-[1]benzofuro[3,2-b]pyrano[3,2-g]chromene substituted by hydroxy groups at positions 3, 5, 6a and 9, geminal methyl groups at positions 2, an oxo group at position 6 and a prenyl group at position 11b. It has been isolated from the twigs of Morus nigra. It has the role of plant metabolite. It is also related to or classified as polyphenol, organic heteropentacyclic compound, extended flavonoid.
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-[(3S,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>C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1</smiles> is a phenanthroline. It has a role as an EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor and an EC 2.7.1.1 (hexokinase) inhibitor.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC)O[C@@H]1CO)C([O-])=O)[C@H](O)[C@H](O)CO</smiles> is A carbohydrate acid derivative anion obtained by deprotonation of the carboxy group of GM1 ganglioside. It is also related to or classified as alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(1-) . It is also related to or classified as ganglioside GM1/1b(1-).
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 a conjugate base of a methyl sulfate.
The molecule <smiles>CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCC2=CC=CC=C2)NC(=O)CC3=CC=CC=C3)C(=O)O)C</smiles> is a monocarboxylic acid amide formed between benzylpenicillin and benzylamine. It has a role as an allergen. It is a thiazolidinemonocarboxylic acid and a monocarboxylic acid amide. It contains a benzylpenicilloyl group. It derives from a benzylamine and a benzylpenicillin.
The molecule <smiles>C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C</smiles> is a 17beta-hydroxyandrostan-3-one that has beta- configuration at position 5. It is a metabolite of testosterone. It has a role as an androgen, a mouse metabolite, a vasodilator agent and a human metabolite. It is a 17beta-hydroxyandrostan-3-one and a 3-oxo-5beta-steroid.
The molecule <smiles>CC(C)(Cl)[C@H](Br)CC[C@@](Cl)(CBr)C(Cl)=C</smiles> is halomon is a polyhalogenated monoterpene first isolated from the marine red algae Portieria hornemannii. It has the role of antineoplastic agent. It has the role of marine metabolite. It has the role of algal metabolite.  It is also related to or classified as organochlorine compound . It is also related to or classified as organobromine compound . It is also related to or classified as monoterpenoid.
The molecule <smiles>COc1c(C)c(CCCCCCCCCCSSCCCCCCCCCCc2oc(=O)c(OC)c(OC)c2C)oc(=O)c1OC</smiles> is an organic disulfide that is didecyl disulfide in which the hydrogens of the terminal methyl groups are replaced by 3,4-dimethoxy-5-methyl-2H-pyran-2-ones groups respectively. It has been isolated from the marine sponge of the genus Plakortis. It has the role of animal metabolite. It is also related to or classified as ether . It is also related to or classified as polyketide . It is also related to or classified as organic disulfide . It is also related to or classified as 2-pyranones.
The molecule <smiles>O[C@@H]1[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1</smiles> is A galloyl-beta-D-glucose compound having four galloyl groups in the 1-, 2-, 3- and 6-positions. It is also related to or classified as galloyl beta-D-glucose, gallate ester.
The molecule <smiles>C1C=COC2=CC=CC=C21</smiles> is a simplest member of the class of chromene in which the heterocyclic pyran ring has a double bond between positions 2 and 3. It is a chromene and an organic heterobicyclic compound. It is a tautomer of a 2H-chromene.
The molecule <smiles>OC(=O)CCCCCCCC=O</smiles> is A medium-chain oxo-fatty acid that is the 9-oxo derivative of nonanoic acid. It has the role of EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor. Its functional parent is nonanoic acid. It is a conjugate acid of 9-oxononanoate.  It is also related to or classified as medium-chain fatty acid . It is also related to or classified as aldehydic acid, omega-oxo fatty acid.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OCC(CO)O)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl phospho oligosaccharide where 6-O-(1-glycerylphospho)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl comprises the oligosaccharide component and the polyprenyl chain consists of eleven prenyl units. It is a conjugate acid of a 6-O-(1-glycerylphosphonato)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl undecaprenyl diphosphate(3-).
The molecule <smiles>C1=CNC=C1C(=O)O</smiles> is a pyrrolecarboxylic acid that is 1H-pyrrole substituted by a carboxy group at position 3. It has been isolated from Penicillium chrysogenum. It has a role as a metabolite and a Penicillium metabolite.
The molecule <smiles>C[C@@]1(CCCC2=C1C=CC=3C4=C(C(C(C23)=O)=O)C(=CO4)C)C(OC)=O</smiles> is Methyl tanshinonate. It has the role of anticoronaviral agent. It is also related to or classified as abietane diterpenoid.