mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COC1=C(C(=C(C=C1)[C@H]([C@H](CO)OC2=C(C=C(C=C2OC)[C@H]3[C@@H]4CO[C@H]([C@@H]4CO3)C5=CC(=C(C(=C5)OC)O)OC)OC)O)OC)O</smiles> is a neolignan isolated from Sinocalamus affinis. It has a role as a plant metabolite. It is a neolignan, a dimethoxybenzene, a member of phenols, a furofuran, a primary alcohol and a secondary alcohol.
The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3C(=C([C@H]4[C@@H](O3)NC5=C(N4)C(=O)NC(=N5)N)[S-])[S-])O)O.O.O.O.[Mo+2]</smiles> is an organophosphate oxoanion arising from deprotonation of the two diphosphate OH groups of Mo(V)-molybdopterin cytosine dinucleotide; major species at pH 7.3. It is a conjugate base of a Mo(V)-molybdopterin cytosine dinucleotide.
The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(C[C@H]4O[C@]44[C@]5([H])C[C@@](C)(C=O)[C@H](C[C@]5(C)[C@@H](O)C[C@@]34C)OC(=O)c3ccccc3NC)[C@@]1(C)CC[C@H](O[C@@H]1OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]2(C)CO</smiles> is avenacin A-1. It is also related to or classified as triterpenoid saponin, trisaccharide derivative.
The molecule <smiles>CCCCC(C(=O)N(C1=CC=CC=C1)NC2=CC=CC=C2)C(=O)O</smiles> is a carbohydrazide obtained by formal condensation of one of the carboxy groups from butylmalonic acid with the hydrazino group of 1,2-diphenylhydrazine. Used (as its calcium semihydrate) for treatment of rheumatoid arthritis. It has a role as a non-steroidal anti-inflammatory drug and an antipyretic. It is a monocarboxylic acid and a carbohydrazide. It derives from a malonic acid. It is a conjugate acid of a bumadizone(1-).
The molecule <smiles>C[C@@]([C@H](CC(=O)O)C(=O)O)(C(=O)O)O</smiles> is a 3-hydroxybutane-1,2,3-tricarboxylic acid which has (2S,3R) configuration. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylate.
The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC(=CC=C4)F</smiles> is (6S,7R,8S)-N-(3-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C\C=C/C#C</smiles> is A 3-penten-1-yne in which the double bond adopts a cis-configuration. It is also related to or classified as 3-penten-1-yne .
The molecule <smiles>[O-]C(=O)c1cc(Br)c([O-])c(Br)c1</smiles> is dianon of 3,5-dibromo-4-hydroxybenzoic acid arising from deprotonation of both the carboxy and phenolic functions. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as phenolate anion.
The molecule <smiles>C([C@@H]1[C@H]([C@H]([C@@H](O1)N)O)O)OP(=O)(O)O</smiles> is the beta-anomer of 5-phospho-D-ribosylamine. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 5-phospho-beta-D-ribosylaminium(1-).
The molecule <smiles>CN(C)CCCNC1=NC(=NC2=CC=CC=C21)CN3CCN(CC3)C(C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl</smiles> is sCH529074 is a potent and orally active p53 activator. SCH529074 binds specifically and conformation-dependently to p53 DBD ( DNA binding domain) with a Ki of 1-2 uM in a saturable manner. SCH529074 restores mutant p53 function and interrupts HDM2-mediated ubiquitination of wild Type p53. SCH529074 can be used for the study of non-small-cell lung carcinoma (NSCLC). (MedChemExpress). It is also related to or classified as organic molecular entity.
The molecule <smiles>O(C1C(O)C(O)C(OC1C2=C3OC(=CC(=O)C3=C(OC4OC(C(O)C(O)C4O)CO)C=C2O)C5=CC=C(O)C=C5)CO)C6OC(C(O)C(O)C6O)C</smiles> is 8-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]-7-hydroxy-2-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C([C@@]1(CC2=CC=C(C(=C2C[NH2+]1)O)O)[H])([O-])=O</smiles> is (3S)-7,8-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate. It is also related to or classified as isoquinoline . It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)([O-])[O-])CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)([O-])[O-])O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O)O)O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@]7(C[C@H]([C@H]([C@H](O7)[C@@H](CO)O)O)O)C(=O)[O-])C(=O)[O-])OC[C@@H]8[C@H]([C@@H]([C@H]([C@H](O8)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of glucosyl-(heptosyl)2-4-phosphoheptosyl-(KDO)2-lipid A. It is a conjugate base of a glucosyl-(heptosyl)2-4-phosphoheptosyl-(KDO)2-lipid A.
The molecule <smiles>O=C(O[C@H]1[C@]2(O[C@@]([C@@H]1O)(O[C@@H]([C@@]2(O)C(=O)O)C(=O)O)CC/C(=C/C(CC3=CC=CC=C3)C)/C)C(=O)O)/C=C/C(O)(CC(CC)C)C</smiles> is Squalestatin V. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>[C@]12(CC[C@@H](C)C[C@]1(C=C([C@H]([C@H]2C(=O)C3=C[C@@H](NC3=O)CC(C)C)/C(=C/C)/C)C)C)[H]</smiles> is compound 8 in ref. Its functional parent is myceliothermophin E.  It is also related to or classified as polyketide . It is also related to or classified as hexahydronaphthalenes.
The molecule <smiles>C1=CC(=CC=C1C(CC(=O)[O-])N)O</smiles> is a beta-amino-acid anion that is the conjugate base of 3-amino-3-(4-hydroxyphenyl)propanoic acid, arising from deprotonation of the carboxy group. It derives from a propionate. It is a conjugate base of a 3-amino-3-(4-hydroxyphenyl)propanoic acid.
The molecule <smiles>C1CC2=CC(=C(N2[C@@H]1C3=C(C=C4C5=CC(=C(N5C(=O)C4=C3O)Cl)Cl)O)Cl)Cl</smiles> is an alkaloid natural product containing chlorinated pyrroloisoindolone and pyrrolizine rings found in a marine Streptomyces sp.. It has the role of antineoplastic agent. It has the role of EC 1.2.1.12 [glyceraldehyde-3-phosphate dehydrogenase (phosphorylating)] inhibitor. It has the role of marine metabolite. It has the role of EC 4.2.1.* (hydro-lyases) inhibitor. It has the role of bacterial metabolite.  It is also related to or classified as organochlorine compound . It is also related to or classified as resorcinols, beta-hydroxy ketone, pyrrolizidine alkaloid, gamma-lactam.
The molecule <smiles>OC(=O)c1ccccc1</smiles> is A compound comprising a benzene ring core carrying a carboxylic acid substituent. It has the role of EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor. It has the role of EC 3.1.1.3 (triacylglycerol lipase) inhibitor. It has the role of antimicrobial food preservative. It has the role of plant metabolite. It has the role of human xenobiotic metabolite. It has the role of algal metabolite. It has the role of drug allergen. It is a conjugate acid of benzoate. It is also related to or classified as benzoic acids.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H](COP(=O)(O)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)O)CO)O)CO)O)O)[C@H]([C@H](CO)O)O)O)O)O</smiles> is a disaccharide phosphate consisting of alpha-D-galactosyl-(1->3)-alpha-D-glucose having a alpha-L-rhamnosyl-(1->4)-D-ribitol-5-phosphate moiety attached at the 2-position of the galactose via a phosphodiester linkage. It derives from a ribitol.
The molecule <smiles>[H][C@@]12CCC3=C(C=C(O)C(=C3)C(C)C)[C@]1(CCCC2(C)C)C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of (+)-pisiferic acid, arising from the deprotonation of the carboxy group. Major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CCN1C2=C(C=CC(=C2)OC)C3=C1C(=NC=C3)C</smiles> is a member of the class of beta-carbolines that is 9H-beta-carboline substituted by a ethyl group at position 9, methoxy group at position 7 and a methyl group at position 1. It is semisynthetic derivative of harmine and has been shown to exhibit significant anti-HIV activity. It has a role as an anti-HIV agent. It is an aromatic ether, a semisynthetic derivative and a member of beta-carbolines. It derives from a harmine.
The molecule <smiles>O1C([C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)[C@@H]1OC=3C=C4OC(=CC(=O)C4=C(O)C3)C5=CC(OC)=C(O)C=C5)COC(=O)/C=C/C6=CC=C(O)C=C6</smiles> is Chrysoeriol 7-(3'',6''-di-(E)-p-coumaroylglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@H]5[C@@]3(CC[C@@H](C5)O)C=O</smiles> is a 3beta-hydroxy steroid, a 14beta-hydroxy steroid, a 19-oxo steroid and a steroid aldehyde. It derives from a hydride of a 5beta-cardanolide.
The molecule <smiles>Oc1ccc(cc1)-c1c(Cl)cc(Cl)cc1Cl</smiles> is 2,4,6-Trichloro-4'-biphenylol.  It is also related to or classified as trichlorobenzene . It is also related to or classified as biphenyls.
The molecule <smiles>Oc1c(Br)cccc1Br</smiles> is A dibromophenol that is phenol in which both of the hydrogens that are ortho to the phenolic hydroxy group have been replaced by bromines. It has the role of marine metabolite. Its functional parent is 1,3-dibromobenzene. It is also related to or classified as bromohydrocarbon, dibromophenol.
The molecule <smiles>C1C[C@H]2[C@@H](COC[C@H](CN2C(=O)C3=CC=CC=C3F)O)O[C@H]1CC(=O)NCC4=CC=CC=C4</smiles> is 2-[(3S,6aS,8R,10aS)-1-[(2-fluorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(phenylmethyl)acetamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CC(=CCC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=CC=C(C=C3)O)CC=C(C)C)O)C</smiles> is a trihydroxyflavanone that is (S)-naringenin substituted by prenyl groups at positions 6 and 8. It has a role as a plant metabolite and an antibacterial agent. It is a trihydroxyflavanone, a member of 4'-hydroxyflavanones and a (2S)-flavan-4-one. It derives from a (S)-naringenin.
The molecule <smiles>[N-]=[N+]=[N-]</smiles> is azide anion. It has the role of mitochondrial respiratory-chain inhibitor. It is also related to or classified as pseudohalide anion.
The molecule <smiles>[B-]1(N2C(=CC=C2CCCCCCCCCCCC(=O)O)C=C3[N+]1=C(C=C3)C)(F)F</smiles> is a BODIPY compound that is 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene substituted at position 5 by a methyl group and at position 3 by a 11-carboxyundecyl group. It has a role as a fluorochrome. It is a BODIPY compound and a monocarboxylic acid. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene.
The molecule <smiles>C([C@H](C(=O)CO)O)OP(=O)(O)O</smiles> is a ketotetrose phosphate that is D-erythrulose carrying a phosphono substituent at position O-4. It has a role as a bacterial metabolite. It derives from a D-erythrulose. It is a conjugate acid of a D-erythrulose 4-phosphate(2-). It is an enantiomer of a L-erythrulose 4-phosphate.
The molecule <smiles>S(OC1=CC=C(C=2OC=3C4=C(C(O)=C(OC4=CC(=[OH+])C3)C5=CC(OC)=C(O)C(OC)=C5)C2)C=C1)(O)(=O)=O</smiles> is 4-[6,11-dihydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-2,8-dioxatricyclo[7.3.1.0?,??]trideca-1(13),4,6,9,11-pentaen-3-ylidene]cyclohexa-2,5-dien-1-ylidene hydrogen sulfuric acidium. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CC(C)C(=O)C(=O)[O-]</smiles> is a 2-oxo monocarboxylic acid anion that is the conjugate base of 3-methyl-2-oxobutanoic acid, arising from deprotonation of the carboxy group. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 2-oxo monocarboxylic acid anion, an oxo fatty acid anion and a branched-chain fatty acid anion. It derives from a butyrate. It is a conjugate base of a 3-methyl-2-oxobutanoic acid.
The molecule <smiles>O=C1C2=C(OC(=C1)C)O[C@]3(CC[C@H]4[C@]([C@@H]3C2)(CC[C@@H]5[C@@]4([C@H](O)C[C@H](OC(=O)C)C5(C)C)C)C)C</smiles> is 1-hydroxychevalone C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>OC(=O)c1cc(Br)c(O)c(Br)c1</smiles> is A monohydroxybenzoic acid that is p-salicylic acid with bromo- substituents at C-3 and C-5 of the benzene ring. It has the role of marine xenobiotic metabolite. Its functional parent is 2,6-dibromophenol. Its functional parent is benzoic acid. It is a conjugate acid of 3,5-dibromo-4-hydroxybenzoate. It is a conjugate acid of 3,5-dibromo-4-oxidobenzoate(2-).  It is also related to or classified as dibromobenzene . It is also related to or classified as monohydroxybenzoic acid.
The molecule <smiles>COC1=CC(=C(C=C1)[C@@H]2COC3=C(C2[OH2+])C=CC(=C3)O)O</smiles> is an organic cation that is the conjugate acid of (3R)-7,2'-dihydroxy-4'-methoxyisoflavanol, obtained by selective protonation of the 4-hydroxy group. It is a conjugate acid of a (3R)-7,2'-dihydroxy-4'-methoxyisoflavanol.
The molecule <smiles>O1[C@]23[C@@]4(O)[C@@]([C@@]5([C@@](CC4)(CC6=C5NC7=C6C=8C[C@@]9([C@@](C(=O)C8C=C7)(C(OC9(C)C)(C)C)[H])[H])[H])C)(CC[C@@]3(O[C@@]([C@@H](O)[C@@]12[H])(C(O)(C)C)[H])[H])C</smiles> is (2S,3R,6S,8S,9R,10R,12S,13S,16S,22R,26R)-9,13-Dihydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,11,24-trioxa-32-azanonacyclo[16.14.0.02,16.03,13.06,12.010,12.019,31.020,28.022,26]dotriaconta-1(18),19(31),20(28),29-tetraen-27-one. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C(CN)CO[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)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)O</smiles> is a mannooligosaccharide derivative consisting of a D-mannosyl residue beta-linked to a 3-aminopropyl group and which carries an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl unit linked (1->3) and an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-beta-D-mannosyl unit linked (1->6). It is a mannooligosaccharide derivative and a glycoside.
The molecule <smiles>[O-][N]N=O</smiles> is bis(oxidonitrate)(N--N)(.1-). It is also related to or classified as nitrogen oxide, inorganic radical anion.
The molecule <smiles>O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Fe+3].[Fe+3]</smiles> is a hydrate that is the monohydrate form of iron(3+) sulfate. It has a role as a mordant, a catalyst and an astringent. It contains an iron(3+) sulfate.
The molecule <smiles>CCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O</smiles> is a sphingoid that is C16 sphinganine bearing an additional 4R-hydroxy substituent. It derives from a hexadecasphing-4-enine. It is a conjugate base of a C16 phytosphingosine(1+).
The molecule <smiles>Clc1cc(Cl)c(Cl)c(-c2ccccc2)c1Cl</smiles> is A tetrachlorobiphenyl that is biphenyl in which one of the phenyl groups is substituted by chlorines at positions 2, 3, 5, and 6. It is also related to or classified as tetrachlorobenzene . It is also related to or classified as tetrachlorobiphenyl.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=O)[O-]</smiles> is a tetracosahexaenoate that is the conjugate base of (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoic acid.
The molecule <smiles>N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is trehalosamine. It is also related to or classified as amino disaccharide, glycosyl glycoside derivative.
The molecule <smiles>CCOC1=NC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)O)NC</smiles> is an N-sulfonylurea that is urea in which one of the nitrogens has been substituted by a 4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl group, while the other has been substituted by a (2-carboxyphenyl)sulfonyl group. It has a role as a herbicide. It is a N-sulfonylurea, a member of benzoic acids, an aromatic ether and a diamino-1,3,5-triazine.
The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])O[C@@H]3[C@@H](C(=O)[C@@H]([C@H](O3)CO)O)O)O)O</smiles> is a nucleotide-sugar oxoanion resulting from the removal of two protons from the diphosphate group of UDP-3-keto-alpha-D-glucose It is a conjugate base of an UDP-3-keto-alpha-D-glucose.
The molecule <smiles>OC(CCCCCCCCC)CCCCCCCC(=O)O</smiles> is A hydroxyoctadecanoic acid that is octadecanoic acid (stearic acid) which has been substituted by a hydroxy group at position 9. It is a conjugate acid of 9-hydroxyoctadecanoate. It is also related to or classified as hydroxyoctadecanoic acid.
The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC=C4C</smiles> is (6S,7S,8S)-8-(hydroxymethyl)-4-(2-methylphenyl)sulfonyl-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>CC(=CCC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of nerylneryl diphosphate; major species at pH 7.3. It is a conjugate base of a nerylneryl diphosphate.
The molecule <smiles>COc1cc2ccncc2cc1OC</smiles> is A member of the class of isoquinolines carrying two methoxy substituents at positions 6 and 7. It has the role of plant metabolite. It is also related to or classified as isoquinoline alkaloid, isoquinolines.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O</smiles> is A sulfated linear amino tetrasaccharide consisting of D-glucose at the reducing end with a 3-O-sulfo-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl moiety attached at the 4-position. It is also related to or classified as amino tetrasaccharide.
The molecule <smiles>COC1=CC=C(C=C1)C2CC(=O)C3=C(C(=C(C=C3O2)OC)O)OC</smiles> is a methoxyflavanone that is flavanone substituted by methoxy groups at positions 5, 7 and 4' and a hydroxy group at position 6. It is a monohydroxyflavanone and a member of 4'-methoxyflavanones. It derives from a flavanone.
The molecule <smiles>NC(=O)OP([O-])([O-])=O</smiles> is A doubly-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of carbamoyl phosphate; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>COC1=C(OC(C)=O)C(=NC=C1)C(=O)N[C@@H](C)C(=O)O[C@@H](C)C(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1</smiles> is A carboxylic ester resulting from the formal condensation of the carboxy group of N-{[3-(acetyloxy)-4-methoxypyridin-2-yl]carbonyl}-L-alanine with the hydroxy group of (2S)-1,1-bis(4-fluorophenyl)propan-2-ol. It is a fungicide introduced by Dow AgroSciences for the control of a wide variety of pathogens such as Septoria spp, Powdery Mildews, Botrytis spp, and others in cereals, vines, fruits, nuts and vegetables. It has the role of fungicide. It has the role of agrochemical. It is also related to or classified as secondary carboxamide .   It is also related to or classified as acetate ester . It is also related to or classified as monofluorobenzenes .  It is also related to or classified as carboxylic ester . It is also related to or classified as pyridinecarboxamide, aromatic ether, L-alanine derivative.
The molecule <smiles>C[C@@]1([C@@H]2C[C@@H]3CC[C@@]2(C=CC1=O)[C@H](C3=C)O)CCC(=O)NC4=C(C=CC(=C4O)C(=O)O)O</smiles> is a polycyclic cage that is the 4-hydroxy derivative of platencin. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ketone, a dihydroxybenzoic acid, a polycyclic cage, a secondary alcohol, an aromatic amide and a monocarboxylic acid amide. It derives from a platencin.
The molecule <smiles>OC(CCCCCCCCC)CCCCCCCC(=O)[O-]</smiles> is A hydroxy saturated fatty acid anion that is the conjugate base of 9-hydroxydecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy saturated fatty acid anion.
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)CC3CCCCC3</smiles> is 1-[(3S,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)N)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[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)C(=O)O)O)O)N)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)CO)CO)O)O</smiles> is an oligosaccharide derivative that is a tridecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 12 lipopolysaccharide (LPS) core region. The 2-amino-2-deoxy-beta-D-galacturonic acid (beta-D-GalAN) residue may or may not be present.
The molecule <smiles>COC1=C(C=CC(F)=C1)C1=CC(NC2=NC=CC(CS(C)(=N)=O)=C2)=NC=C1F</smiles> is A member of the class of aminopyridines that is pyridine substituted by {4-[(S-methylsulfonimidoyl)methyl]pyridin-2-yl}amino, 4-fluoro-2-methoxyphenyl, and fluoro groups at positions 2, 4, and 5, respectively. It is an inhibitor of cyclin-dependent kinase 9 that exhibits antineoplastic activity. It has the role of antineoplastic agent. It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor.  It is also related to or classified as sulfoximide .   It is also related to or classified as monofluorobenzenes . It is also related to or classified as monomethoxybenzene, aminopyridine, biaryl.
The molecule <smiles>S(C[C@H]1C[C@]2([C@](N(C1)CCC)(CC=3C4=C2C=CC=C4NC3)[H])[H])C.S(O)(=O)(=O)C</smiles> is (6Ar,9S,10aR)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;methanesulfonic acid. It is also related to or classified as organonitrogen heterocyclic compound, organic heterotetracyclic compound.
The molecule <smiles>CCCCCCCC/C=C\\C/C=C\\C/C=C\\CCCC(=O)O</smiles> is an icosatrienoic acid with three cis-double bonds at positions 5, 8 and 11. It is a conjugate acid of a (5Z,8Z,11Z)-icosatrienoate.
The molecule <smiles>OC(=O)CCCCCC\C=C\CCCCCCCCCCCCCCCCCCCCCCC</smiles> is 8-Dotriacontenoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>C1[C@](C(=O)N1)(CC[C@@H](C(=O)O)N)O</smiles> is A L-alpha-amino acid with a 3-hydroxy-2-oxoazetidin-propyl side chain. It is a monobactam antibiotic derived from tabtoxin with an inhibitory effect over glutamine synthetase. It has the role of EC 6.3.1.2 (glutamate--ammonia ligase) inhibitor. It has the role of apoptosis inducer. It has the role of bacterial metabolite. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as monobactam, non-proteinogenic L-alpha-amino acid, beta-lactam antibiotic.
The molecule <smiles>[Ti+4].CC([O-])C.CC([O-])C.CC([O-])C.CC([O-])C</smiles> is A titanium coordination entity consisting of a titanium(IV) cation with four propan-2-olate anions as counterions. It is also related to or classified as titanium coordination entity.