mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12</smiles> is A sulfonamide that is N-phenylmethanesulfonamide substituted by a methoxy group at position 3 and an acridin-9-ylamino group at position 4. It exhibits  antineoplastic activity. It has the role of antineoplastic agent. It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor.  It is also related to or classified as sulfonamide . It is also related to or classified as acridines, aromatic ether.
The molecule <smiles>N1=C(C2=NC=CC(=C2)C)C=C(C=C1)N=CC(=C(N)C)C</smiles> is A member of the class of bipyridines that is 2,2'-bipyridine in which the hydrogens situated para to the ring nitrogens have been replaced by methyl and 3-amino-2-methylbut-2-en-1-imino groups. It is also related to or classified as imine . It is also related to or classified as enamine . It is also related to or classified as bipyridines.
The molecule <smiles>CCOCCC1(Oc2ccc(Oc3ccc(F)cc3)cc2)C(=O)NC(=O)NC1=O</smiles> is A member of the class of barbiturates that is barbituric acid in which the hydrogens at position 5 are replaced by 2-ethoxyethyl and 4-(4-fluorophenoxy)phenoxy groups. It is a potent and selective inhibitor of matrix MMP-13 (metalloproteinase-13, collagenase 3). It has the role of matrix metalloproteinase inhibitor. It is also related to or classified as barbiturates .
The molecule <smiles>OC1CCOP(=O)(N1)N(CCCl)CCCl</smiles> is A phosphorodiamide that consists of 2-amino-1,3,2-oxazaphosphinan-4-ol 2-oxide having two 2-chloroethyl groups attached to the exocyclic nitrogen. It has the role of alkylating agent. It has the role of metabolite.  It is also related to or classified as organochlorine compound . It is also related to or classified as phosphorodiamide, nitrogen mustard.
The molecule <smiles>NC(=O)NS(=O)(=O)NC(N)=O</smiles> is N,N''-sulfonyldiurea. It has the role of EC 2.2.1.6 (acetolactate synthase) inhibitor. It is also related to or classified as sulfuric amide, ureas.
The molecule <smiles>N1=C(C2=NC=CC(=C2)C)C=C(C=C1)C(O)=O</smiles> is A member of the class of bipyridines that is 2,2'-bipyridine in which the hydrogens situated para to the ring nitrogens have been replaced by methyl and carboxy groups. It is also related to or classified as monocarboxylic acid, aromatic carboxylic acid, bipyridines.
The molecule <smiles>OS(=O)(=O)Oc1ccc2ccc3ccccc3c2c1</smiles> is 3-phenanthryl hydrogen sulfate. It is a conjugate acid of 3-phenanthryl sulfate. It is also related to or classified as phenanthryl hydrogen sulfate.
The molecule <smiles>OC1(C2C(CC1O)C(=COC2OC3OC(C(O)C(O)C3O)COC(=O)/C=C/C4=CC(O)=C(O)C=C4)C(O)=O)C</smiles> is Lippioside II. It is also related to or classified as glycoside . It is also related to or classified as iridoid monoterpenoid.
The molecule <smiles>OC(=O)C(\Cl)=C(Cl)/C(Cl)=C(/Cl)C(O)=O</smiles> is tetrachloro-cis,cis-muconic acid. Its functional parent is cis,cis-muconic acid. It is a conjugate acid of tetrachloro-cis,cis-muconate(2-). It is also related to or classified as tetrachloromuconic acid .
The molecule <smiles>N1=C(C2=NC=CC(=C2)C)C=C(C=C1)C([H])=O</smiles> is A member of the class of bipyridines that is 2,2'-bipyridine in which the hydrogens situated para to the ring nitrogens have been replaced by methyl and formyl groups. It is also related to or classified as arenecarbaldehyde . It is also related to or classified as bipyridines.
The molecule <smiles>C[C@H]([NH3+])[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3OC[C@@](O)(C)[C@H]([NH2+]C)[C@H]3O)[C@H]2O)O1</smiles> is major microspecies at pH 7.3. It is a conjugate acid of Gentamicin C2a. It is also related to or classified as gentamycin C.
The molecule <smiles>OC(=O)CC#CCCCCC#CCCCCC#CCCCCCC</smiles> is 3,9,15-Docosatriynoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>c1ccc2cc3cc4cc5cc6cc7ccccc7cc6cc5cc4cc3cc2c1</smiles> is an acene that consists of seven ortho-fused benzene rings in a rectilinear arrangement. It is also related to or classified as acene . It is also related to or classified as heptacenes.
The molecule <smiles>OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> is Octatriacontanoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>[H][C@@]12C[C@H](O)C(=O)C(C)(C)C1=CC[C@@]1([H])[C@]3(C)C[C@@H](O)[C@]([H])([C@@](C)(O)C(=O)\C=C\C(C)(C)OC(C)=O)[C@@]3(C)CC(=O)[C@@]21C</smiles> is A cucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at positions 5 and 23; a hydroxy function at C-25 is acetylated. It is also related to or classified as tertiary alpha-hydroxy ketone .  It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as cucurbitacin.
The molecule <smiles>[O-]C(=O)C1=CC=CC(=C1O)C</smiles> is 3-methylsalicylate. Its functional parent is salicylate. It is also related to or classified as monohydroxybenzoate.
The molecule <smiles>OS(=O)(=O)c1ccccc1.CCOC(=O)C1=C(COCCN)NC(C)=C(C1c1ccccc1Cl)C(=O)OC</smiles> is the benzenesulfonate salt of amlodipine. It has the role of vasodilator agent. It has the role of antihypertensive agent. It has the role of calcium channel blocker. It is also related to or classified as organosulfonate salt.
The molecule <smiles>[H]OS(=O)(=O)O[H]</smiles> is A sulfur oxoacid that consists of two oxo and two hydroxy groups joined covalently to a central sulfur atom. It has the role of catalyst. It is a conjugate acid of hydrogensulfate. It is also related to or classified as sulfur oxoacid.
The molecule <smiles>OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> is Hexatriacontylic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>CCCCCCCCCCCCCCCC1=CC=CC(O)=C1C(O)=O</smiles> is A hydroxybenzoic acid that is salicylic acid substituted by a pentadecyl group at position 6. It is a major component of cashew nut shell liquid and exhibits an extensive range of bioactivities. It has the role of EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor. It has the role of anticoronaviral agent. It has the role of antibacterial agent. It has the role of neuroprotective agent. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It has the role of EC 2.3.1.48 (histone acetyltransferase) inhibitor. It has the role of plant metabolite. Its functional parent is salicylic acid. It is also related to or classified as hydroxybenzoic acid, hydroxy monocarboxylic acid.
The molecule <smiles>C(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(COC(CCCCCCC/C=C\CCCCCCCC)=O)O</smiles> is A 1,3-diglyceride in which the acyl groups at positions 1 and 3 are specified as oleoyl and linoleoyl respectively. Its functional parent is oleic acid. Its functional parent is linoleic acid. It is also related to or classified as 1,3-diglyceride . It is also related to or classified as diacylglycerol 36:3 .
The molecule <smiles>[Na+].[H]C12SC(C)(C)C(C(=O)[O-])N2C(=O)C1NC(=O)C(N)C3=CC=C(O)C=C3</smiles> is an  organic sodium salt that is the monosodium salt of amoxicillin. It is also related to or classified as organic sodium salt.
The molecule <smiles>O=[Tc]=O</smiles> is A metal oxide with formula TcO2. It is also related to or classified as metal oxide, technetium molecular entity.
The molecule <smiles>Cn1c(N)nc(=O)c2[nH]cnc12</smiles> is A 3-methylguanine that is 3,7-dihydro-6H-purin-6-one substituted by an amino group at position 2 and a methyl group at position 3. It is also related to or classified as 3-methylguanine .
The molecule <smiles>OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> is Psyllic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>[H][C@]12O[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)[C@H](O)[C@@]1([H])c1c(O2)cc(OC)c2c3CCC(=O)c3c(=O)oc12</smiles> is A member of the class of aflatoxins that is 8,9-dihydro-9-hydroxyaflatoxin B1 having an S-glutathionyl moiety attached at position 8. It has the role of xenobiotic metabolite. It is also related to or classified as organic sulfide . It is also related to or classified as aflatoxin, glutathione conjugate, aromatic ether.
The molecule <smiles>O=C(O)[C@@H](NC(CC1=CNC2=CC=CC=C12)=O)CC(=O)O</smiles> is an N-acyl-L-aspartic acid in which the acyl group is specified as indole-3-acetyl. It has the role of plant metabolite. Its functional parent is indole-3-acetic acid. It is a conjugate acid of N-(indole-3-acetyl)-L-aspartate(2-). It is also related to or classified as N-acyl-L-aspartic acid . It is also related to or classified as indole-L-aspartic acid conjugate, indoleacetic acid amide conjugate.
The molecule <smiles>OC(=O)C(=O)CCc1c(O)cc([nH]c1=O)C(O)=O</smiles> is A  pyridone that is 4-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxylic acid substituted by a 3-carboxy-3-oxopropyl group at position 5. It is a conjugate acid of 5-(3'-carboxy-3'-oxopropyl)-4,6-dihydroxypicolinate. It is also related to or classified as oxo dicarboxylic acid, monohydroxypyridine, pyridone.
The molecule <smiles>COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O</smiles> is A compound composed of the standard 2,3-dimethoxy-5-methylbenzoquinone nucleus common to ubiquinones; and a side chain of a single isoprenoid unit. It is also related to or classified as ubiquinones .
The molecule <smiles>[H][Bi-]([H])[H]</smiles> is trihydridobismuthate(.1-). It is also related to or classified as inorganic radical anion, bismuth hydride.
The molecule <smiles>OC(=O)C(=O)\C=C\c1c(O)cc([nH]c1=O)C([O-])=O</smiles> is an  oxo carboxylic acid anion that is the conjugate base of 5-(3-carboxy-3-oxoprop-1-en-1-yl)-4-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxylic acid. It is also related to or classified as oxo carboxylic acid anion.
The molecule <smiles>COc1ccc(cc1)-c1coc2cc(O)c(OC)cc2c1=O</smiles> is A  4'-methoxyisoflavone that is isoflavone substituted by methoxy groups at positions 6 and 4' and a hydroxy group at position 7. It has the role of plant metabolite. Its functional parent is isoflavone. It is also related to or classified as 4'-methoxyisoflavones . It is also related to or classified as 7-hydroxyisoflavones .
The molecule <smiles>O=C([O-])[C@@H](NC(CC1=CNC2=CC=CC=C12)=O)CC(=O)[O-]</smiles> is an N-acyl-L-aspartate(2-) obtained by deprotonation of the carboxy groups of N-(indole-3-acetyl)-L-aspartic acid. It has the role of plant metabolite. It is also related to or classified as N-acyl-L-aspartate(2-) .
The molecule <smiles>Oc1cc([nH]c(=O)c1CCC=O)C([O-])=O</smiles> is A pyridinemonocarboxylate that is the conjugate base of 5-(2'-formylethyl)-4,6-dihydroxypicolinic acid. It is also related to or classified as pyridinemonocarboxylate.
The molecule <smiles>OC(=O)CCCCCCCCCCC#CC#CCCCCCCCCCCCC</smiles> is 12,14-Heptacosadiynoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>[C@@]12([C@@]3([C@@](C[C@@H](C1)O)([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)CC5=C)O)[H])COC2=O)[H])C</smiles> is A C20-gibberellin that is tha lactone form of gibberellin A15 carrying two additional hydroxy substituents at positions 3 and 7. It has the role of plant metabolite. Its functional parent is gibberellin A15 (lactone form).  It is also related to or classified as lactone . It is also related to or classified as C20-gibberellin, dihydroxy monocarboxylic acid, gibberellin monocarboxylic acid, olefinic compound.
The molecule <smiles>CC(=C)C(CCCC(O)=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-isopropenylpimelic acid. Its functional parent is coenzyme A. It is also related to or classified as acyl-CoA .
The molecule <smiles>OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> is Hexatetracontanoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>[Cl-].CCN(CC)c1ccc2nc3ccc(cc3[n+](-c3ccccc3)c2c1)\N=N\c1ccc(cc1)N(C)C</smiles> is Janus Green B chloride. It has the role of dye. It is also related to or classified as organic chloride salt.
The molecule <smiles>SC#N</smiles> is A hydracid that is cyanic acid in which the oxygen is replaced by a sulfur atom. It has the role of Escherichia coli metabolite. It is a conjugate acid of thiocyanate.  It is also related to or classified as hydracid . It is also related to or classified as organosulfur compound, one-carbon compound.
The molecule <smiles>CC(NC(C)C(O)=O)C(O)=O</smiles> is an amino dicarboxylic acid that is 2,2'-iminodiacetic acid substituted by methyl groups at positions 2 and 2'. Its functional parent is propionic acid. It is a conjugate acid of 2,2'-iminodipropanoate. It is a conjugate acid of 2,2'-iminodipropanoate(1-). It is also related to or classified as amino dicarboxylic acid, amino acid opine.
The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)CN4CCOCC4</smiles> is (6R,7S,8S)-8-(hydroxymethyl)-4-[2-(4-morpholinyl)-1-oxoethyl]-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCC(=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 acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA.
The molecule <smiles>O=C(OC)CCCCCCCCCCC/C=C\CCCCCCCC</smiles> is methyl erucate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>C(CCCO)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(NCCO)=O</smiles> is an N-(polyunsaturated fatty acyl)ethanolamine that is anandamide in which one of the methyl hydrogens at position 20 has been replaced by a hydroxy group. It has the role of human xenobiotic metabolite. Its functional parent is anandamide. Its functional parent is 20-HETE. It is also related to or classified as N-(long-chain-acyl)ethanolamine . It is also related to or classified as oxidized N-(fatty acyl)-ethanolamine .  It is also related to or classified as N-(polyunsaturated fatty acyl)ethanolamine . It is also related to or classified as endocannabinoid.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]1CO[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide that is 2-acetamido-2-deoxy-alpha-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl and alpha-L-fucopyranosyl derivatives, respectively. Its functional parent is N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-alpha-D-glucosamine. It is also related to or classified as acetamides, glucosamine oligosaccharide, amino trisaccharide.
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)CC(C(=O)[O-])O)O</smiles> is an omega-carboxyacyl-CoA(5-) obtained by deprotonation of the phosphate, diphosphate and carboxy groups of any 3-carboxy-3-hydroxypropanoyl-CoA; major species at pH 7.3. It is an omega-carboxyacyl-CoA(5-) and a monocarboxylic acid anion. It is a conjugate base of a 3-carboxy-3-hydroxypropanoyl-CoA.
The molecule <smiles>CC(C)NCCN(C=1C=CC2=C(C1)N=C(C=N2)C=3C=NN(C)C3)C4=CC(=CC(=C4)OC)OC</smiles> is erdafitinib is a Kinase Inhibitor. The mechanism of action of erdafitinib is as a Fibroblast Growth Factor Receptor Inhibitor, and Cytochrome P450 3A4 Inhibitor, and Cytochrome P450 3A4 Inducer, and P-Glycoprotein Inhibitor, and Organic Cation Transporter 2 Inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>P(OP(OP(OC[C@H]1O[C@@H](N2C=3N=CN=C(N)C3N=C2)[C@@H]([C@@H]1O)OP(=O)(OC[C@H]4O[C@H]([C@@H]([C@@H]4O)O)N5C=6N=CN=C(N)C6N=C5)[O-])(=O)[O-])(=O)[O-])(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and triphosphate OH groups of 5'-triphosphoadenylyl-(2'->5')-adenosine. Major microspecies at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCCS</smiles> is an alkanethiol that is propane substituted by a thiol group at position 1. It has the role of plant metabolite. It is also related to or classified as alkanethiol .
The molecule <smiles>CNCCOP(O)(O)=O</smiles> is the O-phospho derivative of N-methylethanolamine. Its functional parent is N-methylethanolamine. It is a conjugate acid of N-methylethanolaminium phosphate(1-). It is also related to or classified as phosphoethanolamine.
The molecule <smiles>C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O</smiles> is a taxifolin that has (2R,3R)-configuration. It has a role as a metabolite. It is a conjugate acid of a (+)-taxifolin(1-). It is an enantiomer of a (-)-taxifolin.
The molecule <smiles>O=C(OC)CCCCCCCCCCCCCCCCCCCCC</smiles> is methyl behenate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>C(CCC)CC1C(C/C=C\C/C=C\C/C=C\CCCC(NCCO)=O)O1</smiles> is an N-(polyunsaturated fatty acyl)ethanolamine obtained by formal epoxidation across the 14,15-double bond of anandamide. It has the role of human xenobiotic metabolite. Its functional parent is anandamide. Its functional parent is 14,15-EET. It is also related to or classified as N-(long-chain-acyl)ethanolamine . It is also related to or classified as oxidized N-(fatty acyl)-ethanolamine . It is also related to or classified as epoxide .  It is also related to or classified as N-(polyunsaturated fatty acyl)ethanolamine . It is also related to or classified as endocannabinoid.
The molecule <smiles>CCOC1=CC=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)N</smiles> is 4-amino-N-(4-ethoxyphenyl)benzenesulfonamide.  It is also related to or classified as sulfonamide . It is also related to or classified as benzenes.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)O)O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 6-phospho-beta-D-glucosyl-(1->4)-D-glucose; major species at pH 7.3. It is a conjugate base of a 6-phospho-beta-D-glucosyl-(1->4)-D-glucose.
The molecule <smiles>[O-]C(CCCCCC1C(/C=C/C=C/C=C\C=C\C(C/C=C\CC)O)O1)=O</smiles> is A docosanoid anion that is the conjugate base of 7,8-epoxy,17-hydroxy-(9E,11E,13Z,15E,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.   It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as docosanoid anion, hydroxy fatty acid anion.
The molecule <smiles>O=C1C=2C3=C(C(O)=CC(=C3[C@H](C)[C@H](C2C4=C(O)C=CC=C4O)[C@@H](CC(=O)C5=C(O)C=CC=C5O)C)O)C(=C1)O</smiles> is (+)-dalmanol C. It is also related to or classified as benzenes, naphthalenes, ring assembly.
The molecule <smiles>S(O)(=O)(=O)C(CCCCC)CC(=O)CCC1=CC(OC)=C(O)C=C1</smiles> is 6-Gingesulfonic acid. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CC(=O)N[C@@H]([C@H]1OC[C@@H]2[C@H](O1)[C@@H]([C@H]([C@H](O2)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3C(=O)O)O[C@H]4[C@@H]([C@H](O[C@@H]([C@H]4O)O[C@@H]5[C@@H]([C@H](O[C@@H]([C@H]5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)[C@H](CO)O)O[C@@H]7[C@@H](C[C@@](O[C@@H]7[C@@H](CO[C@@H]8[C@@H]([C@H]([C@H](CO8)N)O)O)O)(C(=O)O)O)O[C@@]9(C[C@H]([C@H]([C@H](O9)[C@@H](CO)O)O)O)C(=O)O)O)[C@H](CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OP(=O)(O)OCCN)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@@H](CO)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)O)N)O)[C@H]([C@H]([C@@H](CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O</smiles> is an oligosaccharide derivative that is a tridecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strains 2, 11, 17, 19 and 107 lipopolysaccharide (LPS) core region.
The molecule <smiles>O([C@@H]1[C@@H](O)C(O[C@@H]([C@H]1O)CO)O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose consisting of alpha-D-glucopyranose, D-glucopyranose and beta-D-glucopyranose residues joined in sequence by (1->3) and (1->2) glycosidic bonds. Its functional parent is nigerose. It is also related to or classified as glucotriose, partially-defined glycan.
The molecule <smiles>O=C1C=C[C@@](/C=C/C(=C\C(=O)O)/C)(C)C(C1(C)C)=O</smiles> is Botrytisic acid B. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>O=C(OC)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC</smiles> is cis-5,8,11,14,17-eicosapentaenoic acid methyl ester. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>C(CCC)C/C=C\CC1C(C/C=C\C/C=C\CCCC(NCCO)=O)O1</smiles> is an N-(polyunsaturated fatty acyl)ethanolamine obtained by formal epoxidation across the 11,12-double bond of anandamide. It has the role of human xenobiotic metabolite. Its functional parent is anandamide. Its functional parent is 11,12-EET. It is also related to or classified as N-(long-chain-acyl)ethanolamine . It is also related to or classified as oxidized N-(fatty acyl)-ethanolamine . It is also related to or classified as epoxide .  It is also related to or classified as N-(polyunsaturated fatty acyl)ethanolamine . It is also related to or classified as endocannabinoid.
The molecule <smiles>CC[C@@H]1NC(=O)[C@H]([C@H](OS([O-])(=O)=O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C</smiles> is an organosulfate oxoanion that is the conjugate base of cyclosporin A hydrogen sulfate resulting from the deprotonation of the sulfooxy group. It is a metabolite of cyclosporin A found in human bile and plasma. It has the role of drug metabolite. It has the role of human xenobiotic metabolite. It is also related to or classified as organosulfate oxoanion .
The molecule <smiles>C1CCC(CC1)N=C=NCCN1CCOCC1</smiles> is A carbodiimide having cyclcohexyl and 2-(4-morpholinyl)ethyl as the two N-substituents. It has the role of cross-linking reagent.  It is also related to or classified as carbodiimide . It is also related to or classified as morpholines.
The molecule <smiles>C[C@H]1[C@@]([C@H](C(O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)(CO)O</smiles> is dianion of dTDP-L-dihydrostreptose arising from deprotonation of both free diphosphate OH groups. It is a conjugate base of a dTDP-L-dihydrostreptose.
The molecule <smiles>[O-]C(CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\CC)OO)=O</smiles> is A (7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosapentaenoate in which the chiral centre at position 17 has S-configuration. An intermediate of specialised proresolving mediators. It is also related to or classified as (7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosapentaenoate .
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)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of alpha-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol; major species at pH 7.3. It is a conjugate base of an alpha-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol.
The molecule <smiles>CC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A short chain fatty acyl-CoA(4-) that is the tetraanion of isobutyryl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has the role of human metabolite. It is also related to or classified as short chain fatty acyl-CoA(4-) . It is also related to or classified as methyl-branched fatty acyl-CoA(4-).