mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>OCC1(O)OC[C@@H](O)[C@H](O)[C@@H]1O</smiles> is the pyranose form of D-tagatose. It is also related to or classified as D-tagatose .
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCCC(=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 a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (23Z,26Z,29Z,32Z)-3-oxooctatriacontatetraenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (23Z,26Z,29Z,32Z)-3-oxooctatriacontatetraenoyl-CoA.
The molecule <smiles>OC=1C(=C(CCCCCCCCC/C=C\CCCCCC)C=CC1)C(OC)=O</smiles> is Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate. Its functional parent is salicylic acid. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>CC(=CCC1=C(C=CC(=C1)CC(=O)C(=O)O)O)C</smiles> is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3-dimethylallyl-4-hydroxyphenyl group. It is a 2-oxo monocarboxylic acid and a member of phenols. It derives from a pyruvic acid. It is a conjugate acid of a 3-dimethylallyl-4-hydroxyphenylpyruvate(1-).
The molecule <smiles>CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)NC(=O)[C@H](CC4=CC=C(C=C4)OC)N)O</smiles> is an aminonucleoside antibiotic, derived from the Streptomyces alboniger bacterium, that causes premature chain termination during translation taking place in the ribosome. It has a role as a nucleoside antibiotic, an antiinfective agent, an antineoplastic agent, a protein synthesis inhibitor, an antimicrobial agent, an EC 3.4.11.14 (cytosol alanyl aminopeptidase) inhibitor and an EC 3.4.14.2 (dipeptidyl-peptidase II) inhibitor. It is a conjugate base of a puromycin(1+).
The molecule <smiles>CC(C)CC1=CN=C(C(C)C)C(=O)N1</smiles> is A member of the class of pyrazinones that is pyrazin-2(1H)-one substituted by isopropyl and isobutyl groups at positions 3 and 6, respectively. It is a natural product found in Staphylococcus aureus. It has the role of bacterial metabolite. It is also related to or classified as pyrazinone.
The molecule <smiles>OC(C(=O)c1ccccc1)c1ccccc1</smiles> is A ketone that consists of acetophenone bearing hydroxy and phenyl substituents at the alpha-position. The parent of the class of benzoins. It has the role of EC 3.1.1.1 (carboxylesterase) inhibitor. It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as benzoins.
The molecule <smiles>Cn1cnc2n(C)c(=O)n(C)c(=O)c12</smiles> is A trimethylxanthine in which the three methyl groups are located at positions 1, 3, and 7. A purine alkaloid that occurs naturally in tea and coffee. It has the role of geroprotector. It has the role of mutagen. It has the role of central nervous system stimulant. It has the role of psychotropic drug. It has the role of diuretic. It has the role of xenobiotic. It has the role of EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It has the role of adenosine A2A receptor antagonist. It has the role of adjuvant. It has the role of food additive. It has the role of ryanodine receptor agonist. It has the role of adenosine receptor antagonist. It has the role of mouse metabolite. It has the role of plant metabolite. It has the role of fungal metabolite. It has the role of environmental contaminant. It has the role of human blood serum metabolite. It is also related to or classified as trimethylxanthine, purine alkaloid.
The molecule <smiles>CNS(=O)(=O)CCC1=CC2=C(C=C1)NC=C2C3CCN(CC3)C</smiles> is a sulfonamide, a member of tryptamines and a heteroarylpiperidine. It has a role as a serotonergic agonist and a vasoconstrictor agent.
The molecule <smiles>CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3</smiles> is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 4-hydroxy-2-methyl-2H-1,2-benzothiazine-3-carboxylic acid 1,1-dioxide with the exocyclic nitrogen of 2-aminopyridine. A non-steroidal anti-inflammatory drug of the oxicam class, it is used to relieve pain and works by preventing the production of endogenous prostaglandins involved in the mediation of pain, stiffness, tenderness and swelling. It has a role as an analgesic, a cyclooxygenase 1 inhibitor, a non-steroidal anti-inflammatory drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and an antirheumatic drug. It is a benzothiazine, a member of pyridines and a monocarboxylic acid amide.
The molecule <smiles>O[C@@H]1C=C(C[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@@H]1O)C([O-])=O</smiles> is the conjugate base of 4-coumaroylshikimic acid; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>c1ccccc1</smiles> is A six-carbon aromatic annulene in which each carbon atom donates one of its two 2p electrons into a delocalised pi system. A toxic, flammable liquid byproduct of coal distillation, it is used as an industrial solvent. Benzene is a carcinogen that also damages bone marrow and the central nervous system. It has the role of non-polar solvent. It has the role of carcinogenic agent. It has the role of environmental contaminant. It is also related to or classified as volatile organic compound, benzenes, aromatic annulene.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H]([C@H](CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](C)O)C)O)O)O</smiles> is a cyclic hexapeptide echinocandin antibiotic isolated from Aspergillus nidulans var. echinulatus with specific anti-yeast activity. It has a role as an antiinfective agent.
The molecule <smiles>O=C1NC(=O)C(C2=CNC=3C=CC(F)=CC32)C1</smiles> is iDO1 Inhibitor PF-06840003 is an orally available hydroxyamidine and inhibitor of indoleamine 2,3-dioxygenase 1 (IDO1), with potential immunomodulating and antineoplastic activities. Upon administration, IDO1 inhibitor PF-06840003 targets and binds to IDO1, an enzyme responsible for the oxidation of tryptophan into kynurenine. It is also related to or classified as organic molecular entity.
The molecule <smiles>OC(=O)C1=CNC2=C1C=C(C(Cl)=C2)C1=CC=C(C=C1)C1(O)CCC1</smiles> is A chloroindole that is 6-chloro-1H-indole substituted by carboxy and 4-(1-hydroxycyclobutyl)phenyl groups at positions 3 and 5, respectively. It is a potent and selective allosteric activator of AMPK and a potential treatment for diabetic nephropathy. It has the role of antiatherosclerotic agent. It has the role of antineoplastic agent. It has the role of nephroprotective agent. It has the role of EC 2.7.11.31 {[hydroxymethylglutaryl-CoA reductase (NADPH)] kinase} activator.   It is also related to or classified as tertiary alcohol . It is also related to or classified as cyclobutanes, benzenes, indolecarboxylic acid, chloroindole.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C4OC(=C(OC5OC(C(O)C(O)C5O)CO)C(=O)C4=C2O)C6=CC=C(O)C=C6)CO</smiles> is 6-Hydroxykaempferol 3,6-diglucoside 7-glucuronide. It is also related to or classified as glucosiduronic acid, flavonoids.
The molecule <smiles>CC1C(=C(NC1=O)/C=C\\2/C(=C(/C(=C/C3=N/C(=C\\C4=NC(=O)C(=C4CCC(=O)O)C)/C(=C3C)CCC(=O)O)/N2)C=C)C)C=C</smiles> is a linear tetrapyrrole obtained by the enzymic degradation of heme by Pseudomonas aeruginosa heme oxygenase. It has a role as a marine metabolite. It is a dicarboxylic acid and a linear tetrapyrrole. It is a conjugate acid of a biliverdin delta(1-).
The molecule <smiles>CCc1ccccc1C</smiles> is A member of the class of toluenes carrying an ethyl group at the ortho-position. It is also related to or classified as toluenes.
The molecule <smiles>[H]C(CC)=C([H])CCC1CCCC(=O)O1</smiles> is A member of the class of 2-pyranones that is tetrahydro-2H-pyran-2-one substituted by a hex-3-en-1-yl group at position 6. It has the role of flavouring agent. It is also related to or classified as 2-pyranones, olefinic compound.
The molecule <smiles>NCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@H]2O)[C@H](O)[C@H]1O</smiles> is an alpha-D-glucoside that is the 5-aminopentyl glycoside of a branched pentasaccharide consisting of alpha-D-glucosyl, beta-D-glucosyl, beta-D-mannosyl and beta-D-glucosyl residues linked sequentially (1->3), (1->4) and (1->4), to the mannosyl residue of which has also linked (1->3) to it an alpha-D-glucuronosyl residue. The 5-aminopentyl group at the reducing end is a spacer to enable further conjugation to a carrier protein for immunological studies. Its functional parent is alpha-D-Glcp-(1->3)-beta-D-Glcp-(1->4)-[alpha-D-GlcpA-(1->3)]-beta-D-Manp-(1->4)-alpha-D-Glcp. It is also related to or classified as alpha-D-glucoside . It is also related to or classified as pentasaccharide derivative.
The molecule <smiles>CC(C)CCC[C@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C=CC(=O)C4)C)C)C(=O)OC</smiles> is a steroid ester that is methyl (5alpha)-cholest-1-en-21-oate substituted by an oxo group at position 3. Isolated from Hainan soft coral Dendronephthya studeri, it exhibits antitumour activity. It has a role as a coral metabolite. It is a cholestanoid, a steroid ester and a 3-oxo-Delta(1) steroid. It derives from a hydride of a 5alpha-cholestane.
The molecule <smiles>CCCCCCCCCC\C=C/CCCCCCCCCC(O)=O</smiles> is A docosenoic acid having a cis-double bond at position 11. It has the role of Daphnia tenebrosa metabolite. It is a conjugate acid of cetoleate. It is also related to or classified as docosenoic acid.
The molecule <smiles>C1=C(NC=N1)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)CN</smiles> is a tripeptide composed of glycine, L-histidine and L-lysine residues joined in sequence. It has a role as a metabolite, a chelator, a vulnerary and a hepatoprotective agent.
The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)[C@@H](O)[C@H]3O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A branched pentasaccharide consisting of alpha-D-glucosyl, beta-D-glucosyl, beta-D-mannosyl and beta-D-glucosyl residues linked sequentially (1->3), (1->4) and (1->4), to the mannosyl residue of which has also linked (1->3) to it an alpha-D-glucuronosyl residue. It has the role of antigen. It is also related to or classified as pentasaccharide.
The molecule <smiles>O=Cc1ccccc1</smiles> is an arenecarbaldehyde that consists of benzene bearing a single formyl substituent; the simplest aromatic aldehyde and parent of the class of benzaldehydes. It has the role of flavouring agent. It has the role of fragrance. It has the role of odorant receptor agonist. It has the role of EC 3.1.1.3 (triacylglycerol lipase) inhibitor. It has the role of plant metabolite. It has the role of EC 3.5.5.1 (nitrilase) inhibitor. It is also related to or classified as benzaldehydes.
The molecule <smiles>CC(=C)C(=O)OCCO</smiles> is an enoate ester that is the monomethacryloyl derivative of ethylene glycol. It has the role of allergen. It has the role of polymerisation monomer. Its functional parent is methacrylic acid. Its functional parent is ethylene glycol. It is also related to or classified as enoate ester .
The molecule <smiles>CC(C)C1C(=NC(CC2=CC=C(C=C2)O)C(=NC(CC(=N)O)C(=NC(C(C)O)C(=NC(CCCNC(=N)N)C(=NC(CO)C(=NCC(=NC(CC3=CNC4=CC=CC=C34)C(=NC(CCCNC(=N)N)C(=NC(CC5=CNC6=CC=CC=C56)C(=NC(CC7=CC=C(C=C7)O)C(=NC(C(C)O)C(=NC(CSCC(C(C(CC(=O)O)NNC(CC8=CC=C(C=C8)O)C(=N1)O)=O)=O)C(=O)O)O)O)O)O)O)O)O)O)O)O)O)O</smiles> is cP2 is a cyclic peptide that inhibits the JmjC histone demethylases KDM4 with IC50 values of 42 nM and 29 nM for KDM4A and KDM4C, respectively. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC1=C(C=CC(=C1)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C=C4)O)C)O</smiles> is a member of the class of 2,1-benzoxathioles that is 2,1-benzoxathiole 1,1-dioxide in which both of the hydrogens at position 3 have been substituted by 4-hydroxy-5-methylphenyl groups. It has a role as an acid-base indicator, a dye and a two-colour indicator. It is a 2,1-benzoxathiole, an arenesulfonate ester, a polyphenol and a sultone.
The molecule <smiles>CCN(CC)C(=O)/C(=C/C1=CC(=C(C(=C1)OC)O)[N+](=O)[O-])/C#N</smiles> is a C-nitro compound that is entacapone in which the phenolic hydroxy group that is meta to the nitro group has been converted into the corresponding methyl ether. It is an aromatic ether, a monocarboxylic acid amide, a nitrile and a member of 2-nitrophenols. It derives from a 5-nitrovanillin and an entacapone.
The molecule <smiles>C1(/C(/NC([C@@H](N1)CCCNC(N)=[NH2+])=O)=C/C2=CC=C(C(=C2)OCC[C@H](NC(=O)C[C@](CC([O-])=O)(C(=O)[O-])O)C(=O)[O-])OC)=O</smiles> is major microspecies at pH 7.3. Its functional parent is NK13650 B(2-).  It is also related to or classified as guanidinium ion . It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>CC1=NC(=C(S1)C(=O)NC2=C(C=C(C=C2Br)OC(F)(F)F)Br)C(F)(F)F</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of 2-methyl-4-(trifluoromethyl)thiazole-5-carboxylic acid with the amino group of 2,6-dibromo-4-(trifluoromethoxy)aniline. Used to control Rhizoctonia spp. diseases on rice, potatoes, maize, grass and other crops. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is an aromatic amide, an aromatic ether, an organofluorine compound, a member of 1,3-thiazoles, a dibromobenzene and an anilide fungicide.
The molecule <smiles>CC[C@@H]1[C@@H](O1)C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-]</smiles> is a 17,18-EETeTr(1-) in which the epoxy group has (17S,18R)-configuration. It is a 17,18-EETeTr(1-) and an EpETE(1-). It is a conjugate base of a 17(S),18(R)-EETeTr.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OCC(CC3C=C2)C4=C(O)C(OC)=C(OC)C=C4)CO</smiles> is Isomucronulator 7-O-glucoside. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>CCC(=O)CC(=O)C1=C(C2=C(C=C1CC(=O)[O-])C(=O)C3=C(C2=O)C(=CC=C3)O)O</smiles> is an oxo monocarboxylic acid anion that is the monoanion obtained by the deprotonation of the carboxy group of aklanonic acid. It is a conjugate base of an aklanonic acid. It is a conjugate acid of an aklanonate(2-).
The molecule <smiles>C1(/C(/NC([C@@H](N1)CCCNC(N)=[NH2+])=O)=C/C2=CC=C(C(=C2)OCC[C@H](NC(=O)C[C@](CC(N[C@H](C([O-])=O)CC([O-])=O)=O)(C(=O)[O-])O)C(=O)[O-])OC)=O</smiles> is major microspecies at pH 7.3. Its functional parent is NK13650 B(2-).  It is also related to or classified as guanidinium ion . It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H]1O)[C@@H](O)CO</smiles> is A branched amino heptasaccharide consisting of a linear pentasaccharide comprising N-acetyl-alpha-neuraminic acid, beta-D-galactose, two L-glycero-alpha-D-manno-heptose (L-alpha-D-Hep) residues and a 3-deoxy-alpha-D-manno-oct-2-ulose (alpha-Kdo) residue linked in sequence (2->3), (1->3),(1->3), (1->3) and (1->5), to the L-alpha-D-Hep residue proximal to the reducing end is also linked (1->4) a beta-D-glucose residue, while the alpha-Kdo residue also carries a second alpha-Kdo residue linked (2->-4). One of a number of chemoenzymatically synthesised oligosaccharides composed of the inner core oligosaccharide of Campylobacter jejuni extended by various ganglioside mimics. It is also related to or classified as amino heptasaccharide.
The molecule <smiles>CC1=CC=C(C=C1)/C(=C\\CN2CCCC2)/C3=CC=CC(=N3)/C=C/C(=O)O</smiles> is a member of the class of pyridines that is (pyridin-2-yl)acrylic acid substituted at position 6 by a [(1E)-1-(4-methylphenyl)-3-(pyrrolidin-1-yl)prop-1-en-1-yl group. It is a non-sedating antihistamine used for treatment of hayfever, urticaria, and rhinitis. It has a role as a H1-receptor antagonist. It is an alpha,beta-unsaturated monocarboxylic acid, a member of pyridines, a N-alkylpyrrolidine and an olefinic compound.
The molecule <smiles>C1=CC(=C[N+](=C1)[C@@]2([C@@]([C@@]([C@@](COP(O)([O-])=O)([H])O2)([H])O)([H])O)[H])C(=N)O</smiles> is b-Nicotinamide mononucleotide (B-NMN) is an intermediate in the nicotinamide phosphoribosyltransferase (NAMPT)-catalyzed biosynthesis of nicotinamide adenine dinucleotide (NAD+). NAMPT mediates the condensation of nicotinamide with 5-phosphoribosyl-1-pyrophosphate to produce B-NMN. B-NMN adenyltransferase subsequently converts B-NMN to NAD+. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(C)Cc1ccc(cc1)C(C)C(O)=O</smiles> is A monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-(2-methylpropyl)phenyl group. It has the role of geroprotector. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. It has the role of antipyretic. It has the role of xenobiotic. It has the role of radical scavenger. It has the role of cyclooxygenase 2 inhibitor. It has the role of cyclooxygenase 1 inhibitor. It has the role of environmental contaminant. It has the role of drug allergen. Its functional parent is propionic acid. It is a conjugate acid of ibuprofen(1-). It is also related to or classified as monocarboxylic acid.
The molecule <smiles>CN1C(=C2C(=NC(=N2)Cl)N(C1=O)C)[O-]</smiles> is the anion resulting from the removal of the proton fron the purine ring of 8-chlorotheophylline. It is a conjugate base of an 8-chlorotheophylline.
The molecule <smiles>CCCCC[C@@H]([C@@H](/C=C/C=C/C=C\\C/C=C\\CCCC(=O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O</smiles> is a leukotriene that is the 14R-(S-glutathionyl),15S-hydroxy derivative of (5Z,8Z,10E,12E)-icosa-7,9,11,14-tetraenoic acid. It has a role as a metabolite. It derives from a glutathione and a (5Z,8Z,10E,12E)-icosatetraenoic acid.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#22. It derives from an oscr#22. It is a conjugate acid of an oscr#22-CoA(4-).
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[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)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@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)OP(=O)(O)O)O)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl phospho polysaccharide that consists of the polysaccharide 3-O-phospho-[2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->]n-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of a 3-O-phospho-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-ditrans,octacis-undecaprenol(4-).
The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=CC(=O)NC1=O</smiles> is A pyrimidine ribonucleoside 3'-monophosphate having uracil as the nucleobase. It has the role of Escherichia coli metabolite. It is a conjugate acid of 3'-UMP(2-). It is also related to or classified as uridine phosphate, pyrimidine ribonucleoside 3'-monophosphate.
The molecule <smiles>CN1CC(C2=C(C1)C(=CC=C2)N)C3=CC=CC=C3</smiles> is an N-methylated tetrahydroisoquinoline carrying phenyl and amino substituents at positions C-4 and C-8, respectively. It has a role as a dopamine uptake inhibitor.
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)[O-])[NH3+]</smiles> is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Ala-Leu. It is a tautomer of an Ala-Leu.
The molecule <smiles>COc1cccc2c(OC)c3C[C@@H](Oc3[n+](C)c12)C(C)(C)O</smiles> is Balfourodinium. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound, oxacycle.
The molecule <smiles>C=CCO</smiles> is a propenol in which the C=C bond connects C-2 and C-3. It is has been found in garlic (Allium sativum). Formerly used as a herbicide for the control of various grass and weed seeds. It has a role as an insecticide, a herbicide, an antibacterial agent, a fungicide and a plant metabolite. It is a primary allylic alcohol and a propenol.
The molecule <smiles>CCCCCCCCCCCCCCO</smiles> is A long-chain fatty alcohol that is tetradecane substituted by a hydroxy group at position 1. It has the role of pheromone. It has the role of volatile oil component. It has the role of plant metabolite.  It is also related to or classified as long-chain primary fatty alcohol . It is also related to or classified as tetradecanol.
The molecule <smiles>C1=CC(=CC=C1N=NC2=CC(=C(C=C2)N=NC3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]</smiles> is an organic sodium salt that is the tetrasodium salt of 3-hydroxy-4-({2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl}diazenyl)naphthalene-2,7-disulfonic acid. It has a role as a histological dye and a fluorochrome. It is an organic sodium salt and an organosulfonate salt. It contains a Ponceau S(4-).
The molecule <smiles>Oc1ccc(Cl)cc1-c1cc(Cl)c(Cl)c(Cl)c1Cl</smiles> is 2-Hydroxy-2',3',4',5,5'-pentachlorobiphenyl.  It is also related to or classified as tetrachlorobenzene . It is also related to or classified as biphenyls, monochlorobenzenes.
The molecule <smiles>CC/C=C\\CC1CC1C[C@H]([C@@H](CC)C(=O)[O-])O</smiles> is the conjugate base of alpha-mycolic acid type-3 (IV). A class of mycolic acids characterized by the presence of a proximal cis-cyclopropyl group and a distal cis C=C double bond in the meromycolic chain.
The molecule <smiles>[H]C(=O)C=C([H])CCCCCCCC([H])=CCC</smiles> is A tetradecadienal with double bonds at positions 2 and 11. It has the role of flavouring agent. It is also related to or classified as tetradecadienal.
The molecule <smiles>CCCCCCCCCCC/C=C\\CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC/C=C\\CCCCCCCCCCC</smiles> is a 1,2-di-octadecenoyl-sn-glycero-3-phosphocholine in which the acyl group specified at positions 1 and 2 is (6Z)-octadecenoyl. It has a role as a human metabolite. It derives from a petroselinic acid.
The molecule <smiles>COc1ccc(C(=O)c2ccccc2)c(O)c1</smiles> is A hydroxybenzophenone that is benzophenone which is substituted at the 2- and 4-positions of one of the benzene rings by hydroxy and methoxy groups respectively. It has the role of xenobiotic. It has the role of dermatologic drug. It has the role of protective agent. It has the role of ultraviolet filter. It has the role of environmental contaminant. It is also related to or classified as hydroxybenzophenone, monomethoxybenzene.
The molecule <smiles>O=C1CC(=O)[N-]C(=O)N1</smiles> is conjugate base of barbituric acid. It is also related to or classified as barbiturate anion.