mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC[C@@H](C1=NC2=C(C(=CC=C2)F)C(=O)N1C3=CC=CC=C3)NC4=NC=NC5=C4NC=N5</smiles> is a member of the class of quinazolines that is 5-fluoro-3-phenylquinazolin-4-one in which the hydrogen at position 2 is replaced by a (1S)-1-(3H-purin-6-ylamino)propyl group. used for for the treatment of refractory indolent non-Hodgkin's lymphoma and relapsed chronic lymphocytic leukemia. It has a role as an antineoplastic agent, an apoptosis inducer and an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is a member of purines, an organofluorine compound, a member of quinazolines, an aromatic amine and a secondary amino compound.
The molecule <smiles>C1C(C(=C(C(C1)O)C)/C=C/C(=C\C=C\C(=C\C(=O)[O-])\C)/C)(C)C</smiles> is A retinoid anion that is the conjugate base of 9-cis-4-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as retinoid anion, hydroxy monocarboxylic acid anion.
The molecule <smiles>C(C(C(F)(F)F)(F)F)(C(F)(F)F)(F)F</smiles> is A fluorocarbon that is butane in which all of the hydrogens have been replaced by fluorines. Microbubbles of preflubutane are used in the ultrasound contrast agent BR14. It has the role of ultrasound contrast agent.  It is also related to or classified as fluoroalkane . It is also related to or classified as fluorocarbon . It is also related to or classified as gas molecular entity.
The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\C=C/C(C/C=C\\C/C=C\\CCC(=O)O)OO)OO</smiles> is a docosanoid that is (4Z,7Z,11Z,13Z,15E,19Z)-docosahexaenoic acid carrying two hydroperoxy substituents at positions 10 and 17. It has a role as a human xenobiotic metabolite. It is a hydroperoxy fatty acid, a lipid hydroperoxide, a docosanoid and a long-chain fatty acid. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate base of a (4Z,7Z,11Z,13Z,15E,17S,19Z)-10,17-bis(hydroperoxy)docosahexaenoate.
The molecule <smiles>[NH3+]C[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)C12CC3CC(CC(C3)C1)C2</smiles> is an organic cation that is the conjugate acid of (1R,3S)-3-(adamantan-1-yl)-1-(aminomethyl)-3,4-dihydroisochromene-5,6-diol, arising from protonation of the primary amino function. It is a conjugate acid of (1R,3S)-3-(adamantan-1-yl)-1-(aminomethyl)-3,4-dihydroisochromene-5,6-diol. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C=12N3C(=CC4=NC(=CC=5N(C=6C(=C7N=C(C1)[C@H]([C@@H]7CCC([O-])=O)C)[C@H](C(C6C5C)=O)C(=O)OC)[Mg]3)C(=C4C=O)CC)C(=C2C)C=C</smiles> is A cyclic tetrapyrrole anion that is the conjugate base of chlorophyllide b, arising from deprotonation of the carboxy group. It is a conjugate acid of chlorophyllide b(2-). It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as cyclic tetrapyrrole anion.
The molecule <smiles>Br[Br+]</smiles> is dibromine(.1+). It is also related to or classified as inorganic radical cation, diatomic bromine.
The molecule <smiles>O1[C@H](C([O-])=O)[C@H]([C@H](O)[C@H]([C@@H]1O[C@@H]2C[C@H](N(C)C2=O)C=3C=NC=CC3)O)O</smiles> is A carbohydrate acid derivative anion that is the conjugate base of trans-3-hydroxycotinine beta-D-glucuronide, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H](OCC=2C=CC=CC2)OC1)O)O)O[C@H]3[C@@H]([C@H]([C@@H](O)[C@H](O3)CO)O)O</smiles> is A glycosylxylose derivative that is beta-D-Gal-(1->4)-beta-D-Xyl in which the anomeric hydroxy hydrogen has been replaced by a benzyl group. It is also related to or classified as glycoside . It is also related to or classified as glycosylxylose derivative.
The molecule <smiles>O=C(N[C@H](C(NCCC(O)=O)=O)CCCCN)CNC=1C=CC(=CC1[N+]([O-])=O)[N+]([O-])=O</smiles> is A tripeptide comprising in sequence glycyl, lysyl and beta-alanyl residues, to the nitrogen of the glycyl residue of which is linked a 2,4-dinitrophenyl moiety. It has the role of peptide probe. It is also related to or classified as tripeptide .
The molecule <smiles>[H]N([H])[N--]</smiles> is hydrazine-1,1-diide. It is a conjugate acid of diazanetriide. It is also related to or classified as nitrogen hydride.
The molecule <smiles>N(C(C)=O)C1=CC=C(C=C1)C=NNC(N)=S</smiles> is thioacetazone. It is also related to or classified as anilide . It is also related to or classified as acetamides.
The molecule <smiles>CN1C2=NC=NC3=C2C(=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)C(=N1)N</smiles> is a nucleoside analogue in which the nucleobase portion is a 1,4,5,6,8-pentaazaacenaphthylene ring system substituted with an amino group at position 3, and a methyl group at position 5 and is bound to the beta-D-ribofuranosyl moiety by an N(1)-glycosidic linkage. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor.
The molecule <smiles>Cl.NC[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)C12CC3CC(CC(C3)C1)C2</smiles> is A hydrochloride salt obtained by mixing equimolar amounts of (1R,3S)-3-(adamantan-1-yl)-1-(aminomethyl)-3,4-dihydroisochromene-5,6-diol with hydrochloric acid. Potent and selective dopamine D1-like receptor agonist (pEC50 values are 8.97 and < 5 for D1-like and D2-like receptors respectively). Displays anti-Parkinsonian activity following oral administration in vivo. It has the role of antiparkinson drug. It has the role of dopamine agonist. It is also related to or classified as hydrochloride.
The molecule <smiles>C1Cc2nc1cc1ccc(cc3ccc(cc4cc5CCc2c5[nH]4)n3)[nH]1</smiles> is A cyclic tetrapyrrole that consists of porphyrin that has a cyclopentane ring fused to one of the pyrrole rings and the adjacent methine group. The parent of the class of phorbines. It is also related to or classified as phorbines.
The molecule <smiles>O1[C@](C(OC(=O)C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)C1CO)(C3=C(O)C4=C(OC(=CC4=O)C5=CC(O)=C(O[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO)C=C5)C=C3O)[H]</smiles> is Isorientin 4'-O-glucoside 2''-O-p-hydroxybenzoagte. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H]C(CCC)=C([H])CCC(C)=O</smiles> is A methyl ketone that is nonan-2-one carrying a double bond at position 5. It has the role of mammalian metabolite. It is also related to or classified as methyl ketone, olefinic compound.
The molecule <smiles>C=1C=C(C=CC1C(C(=O)O)C)CC(O)(C)C</smiles> is A hydroxy monocarboxylic acid that is ibuprofen in which the methine proton on the isobutyl group has been replaced by a hydroxy group. It has the role of drug metabolite. It is also related to or classified as tertiary alcohol . It is also related to or classified as hydroxy monocarboxylic acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)COS(=O)(=O)O)O)NC(=O)C)CO)O)O</smiles> is a linear amino trisaccharide comprising N-acetyl-alpha-neuraminic acid, beta-D-galactose and N-acetyl-6-O-sulfo-alpha-D-galactosamine residues linked sequentially (2->3) and (1->3). It has a role as an epitope. It is an amino trisaccharide, a galactosamine oligosaccharide and an oligosaccharide sulfate.
The molecule <smiles>O=C(NCCC(=O)O)[C@@H](N(C1=CC=C(C=2C1=NON2)[N+]([O-])=O)C)CC(=O)O</smiles> is A dipeptide comprising in sequence alpha-aspartyl and beta-alanyl residues, to the nitrogen of the aspartyl residue of which are linked both a methyl group and a 7-nitro-2,1,3-benzoxadiazol-4-yl moiety. It has the role of peptide probe. It is also related to or classified as dipeptide .
The molecule <smiles>N(C(CC(N(CC)CC)C)=O)C1=CC=CC=C1</smiles> is octacaine. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@@]3([C@H](CC[C@@]4([C@@H]3CC=C([C@H]4C[C@@H]([C@@H](C(=O)O)N)OC)C)C)C([C@@H]2O)(C)C)C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)C)OC(=O)C6=CC(=CC=C6)O</smiles> is a diterpenoid antibiotic isolated from the culture broth of Nocardia brasiliensis IFM0406. It exhibits antitumour and strong immunosuppressive activity. It has a role as an antimicrobial agent, an antineoplastic agent, an immunosuppressive agent and a bacterial metabolite. It is a diterpenoid, a carbotricyclic compound, a benzoate ester, a N-acetyl-D-glucosaminide, a member of phenols and a non-proteinogenic alpha-amino acid.
The molecule <smiles>NC(=O)C1=CN([C@H](O)CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is A quadruply-charged nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of (R)-NADPHX; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>[C@]1(C(N=C(N1)C2=C(C=CC=N2)C(=O)[O-])=O)(C)C(C)C</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (R)-imazapyr. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>O=CCC[NH2+]CCCC[NH3+]</smiles> is major microspecies at pH 7.3. It is a conjugate acid of 3-[(4-aminobutyl)amino]propanal. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>O1C[C@H]([C@@](CO)(C)O)OP1([O-])=O</smiles> is an organic anion that is the conjugate base of 2-C-methyl-D-erythritol 3,4-cyclophosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O</smiles> is 7-Hydroxyisoflavone with additional hydroxy groups at positions 5 and 4'. It is a phytoestrogenic isoflavone with antioxidant properties. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, a phytoestrogen and a plant metabolite. It is a conjugate acid of a genistein(1-).
The molecule <smiles>O=C(N[C@H](C(NCCC(O)=O)=O)CCCCN)[C@@H](N(C1=CC=C(C=2C1=NON2)[N+]([O-])=O)C)CC(=O)O</smiles> is A tripeptide comprising in sequence alpha-aspartyl, lysyl residue and beta-alanyl residues, to the nitrogen of the aspartyl residue of which are linked both a methyl group and a 7-nitro-2,1,3-benzoxadiazol-4-yl moiety. It has the role of peptide probe. It is also related to or classified as tripeptide .
The molecule <smiles>[H][C@]12CC[C@]([H])([C@H]([C@@H](O)C1)C(O)=O)N2C</smiles> is A tropane alkaloid that consists of tropane bearing carboxy and hydroxy substituents at positions 2 and 3 respectively and having (1R,2R,3S,5S)-configuration. It is both a metabolite of and a precursor to cocaine. It has the role of metabolite. It has the role of mouse metabolite. It is also related to or classified as tropane alkaloid, 2-hydroxy monocarboxylic acid.
The molecule <smiles>N1CCCC[C@@]1([C@H](OC(=O)C)C=2C=CC=CC2)[H]</smiles> is levofacetoperane. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>C(CC(=O)N)[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-glutamine; major species at pH 7.3. It has a role as a metabolite. It is an amino acid zwitterion and a polar amino acid zwitterion. It is a tautomer of a L-glutamine.
The molecule <smiles>OCC1OC(CC1O)N1C=C(C#C)C(=O)NC1=O</smiles> is A pyrimidine 2'-deoxyribonucleoside having eniluracil as the nucleobase. Its functional parent is eniluracil. It is also related to or classified as pyrimidine 2'-deoxyribonucleoside.
The molecule <smiles>NC(=O)C1=CN([C@@H](O)CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is A quadruply-charged nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of (S)-NADPHX; major species at pH 7.3. Its functional parent is NADPH(4-). It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>C=1C=C(C=CC1C(C(=O)[O-])C)CC(O)(C)C</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 2-hydroxyibuprofen, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>Oc1ccc(cc1O)-c1oc2c(O)c(O)cc(O)c2c(=O)c1[O-]</smiles> is the conjugate base of gossypetin arising from selective deprotonation of the hydroxy group at the 3-position; major species at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>C1(=C(C(OC1)=O)C(CCCCC(C)C)=O)COP(O)(=O)O</smiles> is A butenolide that is (5-oxo-2,5-dihydrofuran-3-yl)methyl phosphate carrying an additional 6-methylheptanoyl substituent at position 4. It has the role of bacterial metabolite. It is a conjugate acid of [4-(6-methylheptanoyl)-5-oxo-2,5-dihydrofuran-3-yl]methyl phosphate(2-).  It is also related to or classified as butenolide . It is also related to or classified as enone . It is also related to or classified as monoalkyl phosphate.
The molecule <smiles>C(CN1CCCC1)OC1=C2COC\C=C\COCC3=CC=CC(=C3)C3=CC=NC(NC(C=C1)=C2)=N3</smiles> is an azamacrocycle with formula C28H32N4O3. It is a Janus kinase inhibitor and its citrate salt is approved for the treatment of intermediate or high risk, primary or secondary myelofibrosis. It has the role of antineoplastic agent. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is also related to or classified as benzenes, cyclic ether, pyrrolidines, azamacrocycle.
The molecule <smiles>C([C@@H](C(CO)(C)C)O)(NCCCC(O)=O)=O</smiles> is hopantenic acid. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)NC(=O)C)O[C@H]5[C@H]([C@H](O[C@@H]([C@@H]5O)O)CO)O)CO)NC(=O)C)O)O)O</smiles> is a branched amino pentasaccharide consisting of an alpha-D-Gal residue at the reducing end having an alpha-L-Fuc-(1->3)-beta-D-GalNAc-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc moiety attached at the 3-position. It has a role as an epitope.
The molecule <smiles>COc1cc(cc(C)c1C(C)=O)C([O-])=O</smiles> is A methoxybenzoate having a single methoxy group at the 3-position together with acetyl and methyl substituents at the 4- and 5-positions respectively. Its functional parent is benzoate. It is also related to or classified as methoxybenzoate.
The molecule <smiles>CCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]cn1)C(C)O)C(C)O)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O</smiles> is A bioactive polypeptide of 39 amino acid residues isolated from the saliva of the Gila monster (Heloderma suspectum). High-affinity glucagon-like peptide 1 (GLP-1) receptor agonist (Kd = 136 pM); potently induces cAMP formation without stimulating amylase release in pancreatic acini; potentiates glucose-induced insulin secretion in isolated rat islets; protects against glutamate-induced neurotoxicity. A synthetic version is called exenatide. It has the role of hypoglycemic agent. It has the role of incretin mimetic. It has the role of glucagon-like peptide-1 receptor agonist. It is also related to or classified as polypeptide .
The molecule <smiles>CSC[C@@H]1[C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@@H](O3)O[C@H]4[C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@H](O5)OC[C@@H]6[C@H]([C@@H](C(O6)O)O)O)O)O[C@@H]7[C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@H]([C@@H]([C@H](O8)CO)O)O)CO)O)O)O)CO)O)O</smiles> is a branched octasaccharide derivative comprising one 5-deoxy-5-(methylsulfanyl)xylofuranose, one mannopyranose and six D-arabinofuranose units, in an assembly consisting of two of the arabinose residues linked alpha(1->5), with beta-arabinosyl-(1->2)-alpha-arabinosyl and 5-deoxy-5-(methylsulfanyl)-beta-xylofuranosyl-(1->4)-alpha-mannosyl-(1->5)-beta-arabinosyl-(1->2)-alpha-arabinosyl units linked to respectively the 3- and 5-positions of the arabinose residue distal from the reducing-end residue.
The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@@]1([C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(C=O)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is A pentacyclic triterpenoid that is olean-12-ene substituted by hydroxy groups at positions 3 and 16, an oxo group at position 23 and a carboxy group at position 28 (the 3beta,16alpha stereoisomer). It has the role of metabolite. It has the role of anti-inflammatory agent. It is a conjugate acid of quillate. It is also related to or classified as aldehyde . It is also related to or classified as pentacyclic triterpenoid, hydroxy monocarboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCC23CC4CC(C2)CC(C4)C3)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having a 4-O-(2-adamantylethyl)-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>O=C(N[C@H](C(N[C@H](C(NCCC(=O)O)=O)CCCCNC(CCCCC1SCC2C1NC(N2)=O)=O)=O)CCCCN)[C@@H](N(C3=CC=C(C=4C3=NON4)[N+]([O-])=O)C)CC(=O)O</smiles> is A tetrapeptide comprising in sequence an alpha-aspartyl residue, two lysyl residues and a beta-alanyl residue, to the nitrogen of the aspartyl residue of which are linked both a methyl group and a 7-nitro-2,1,3-benzoxadiazol-4-yl moiety, while the epsilon nitrogen of the lysyl(II) residue carries a biotin moiety. It is used a peptide probe, with the biotin moiety finding application in immunoassays. It has the role of peptide probe. It has the role of peptide allergen. It is also related to or classified as tetrapeptide .
The molecule <smiles>Cl.CNCC[C@H](Oc1cccc2ccccc12)c1cccs1</smiles> is A duloxetine hydrochloride in which the duloxetine moiety has S configuration. It has the role of antidepressant. It is also related to or classified as duloxetine hydrochloride .
The molecule <smiles>C(NNCS(=O)(=O)O)(=O)C=1C=CN=CC1</smiles> is methaniazide. It is also related to or classified as pyridinemonocarboxylic acid, aromatic carboxylic acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[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)COP(=O)(O)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)COP(=O)(O)O)O)O)O)O)O</smiles> is an oligosaccharide phosphate consisting of a linear chain of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked (1->4), to the mannose residue of which are also linked (1->3) and (1->6) respectively a 6-O-phosphono-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl disaccharide unit and an alpha-D-mannosyl-(1->3)-[6-O-phosphono-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl branched tetrasaccharide unit. It is an oligosaccharide phosphate, a glucosamine oligosaccharide and an amino nonasaccharide.
The molecule <smiles>CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(O)=O)C(O)=O</smiles> is A fumonisin that is (2S,3S,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,14,15-triol in which the hydroxy groups at positions 14 and 15 have each been esterified by condensation with the 1-carboxy group of 3-carboxyglutaric acid (giving a 3-carboxyglutarate ester group with R configuration in each case). It has the role of carcinogenic agent. It has the role of Aspergillus metabolite. It is also related to or classified as diol . It is also related to or classified as fumonisin .  It is also related to or classified as diester . It is also related to or classified as primary amino compound.
The molecule <smiles>OS(=O)(=O)c1cccc2cccc(Nc3ccccc3)c12</smiles> is A naphthalenesulfonic acid that is naphthalene-1-sulfonic acid substituted by a phenylamino group at position 8. It has the role of fluorescent probe. It is also related to or classified as naphthalenesulfonic acid, aminonaphthalene.
The molecule <smiles>CCOC(=O)c1cnn(c1C(F)(F)F)-c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1</smiles> is the ethyl ester of 1-[4-(4-chlorobenzenesulfonamido)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid. It is also related to or classified as ethyl ester .  It is also related to or classified as sulfonamide . It is also related to or classified as organofluorine compound . It is also related to or classified as pyrazoles, monochlorobenzenes.
The molecule <smiles>[H][C@@]12N[C@@H](C[C@]1(C\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1ccccc1N2)C(O)=O</smiles> is A cyclo-L-tryptophan derivative having a farnesyl group attached at the 3a-position. It is also related to or classified as monocarboxylic acid.
The molecule <smiles>[C@@]1(C(N=C(N1)C2=C(C=CC=N2)C(=O)[O-])=O)(C)C(C)C</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (S)-imazapyr. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>N1[C@H](C(S[C@]1([H])CNC(CC2=CC=CC=C2)=O)(C)C)C(O)=O</smiles> is A thiazolidinemonocarboxylic acid resulting from nucleophilic cleavage of the beta-lactam ring of benzylpenicillin. It has the role of epitope. Its functional parent is benzylpenicillin. It is also related to or classified as thiazolidinemonocarboxylic acid.
The molecule <smiles>C(=N\NC(=O)C=1C=CN=CC1)(\C)/C2=CC=CO2</smiles> is furonazide. It is also related to or classified as pyridinemonocarboxylic acid, aromatic carboxylic acid.
The molecule <smiles>C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=C(C=C(C=C4O)O)C5=CC(=CC=C5)O</smiles> is a secoiridoid glycoside that consists of (4aS,5R,6R)-5-ethenyl-6-hydroxy-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-1-one having a 2-O-[(3,3',5-trihydroxybiphenyl-2-yl)carbonyl]-beta-D-glucopyranosyl group attached at position 6 via a glycosidic linkage. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a metabolite. It is a secoiridoid glycoside and a monosaccharide derivative.
The molecule <smiles>CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CCOC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)CC1)NC(=O)c1ccccc1</smiles> is A carboxylic ester obtained by formal condensation of the carboxy group of indometacin with the hydroxy group of 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl N(2)-benzoyl-N,N-dipropyl-alpha-glutaminate. Used (as its dimaleate salt) to control pain and inflammation associated with musculoskeletal and joint disorders. Following oral administration, it is metabolised to indometacin and proglumide, a drug with antisecretory effects that helps prevent injury to the stomach lining. 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 EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It has the role of lipoxygenase inhibitor. It has the role of prodrug. Its functional parent is proglumide. Its functional parent is indometacin.  It is also related to or classified as carboxylic ester . It is also related to or classified as benzamides, aromatic ether, N-alkylpiperazine, N-acylindole, monochlorobenzenes.