mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC\C(c1ccc(O)cc1)=C(\CC)c1ccc(O)cc1</smiles> is an olefinic compound that is trans-hex-3-ene in which the hydrogens at positions 3 and 4 have been replaced by p-hydroxyphenyl groups. It has the role of EC 1.1.1.146 (11beta-hydroxysteroid dehydrogenase) inhibitor. It has the role of endocrine disruptor. It has the role of autophagy inducer. It has the role of antineoplastic agent. It has the role of antifungal agent. It has the role of calcium channel blocker. It has the role of EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor. It has the role of carcinogenic agent. It has the role of xenoestrogen. It is also related to or classified as polyphenol, olefinic compound.
The molecule <smiles>CCCC[C@@H](C)C1=C(C(=O)[C@@H]2C[C@@H](C[C@@H]([C@H]2[C@]1(C)C(=O)CCO)C(=O)O)C)O</smiles> is a monocarboxylic acid that is 3,8-dimethyl-5-oxo-1,2,3,4,4a,8a-hexahydronaphthalene-1-carboxylic acid substituted by a (2R)-hexan-2-yl at position 7, a hydroxy group at position 6 and a 3-hydroxypropanoyl group at position 8. It is a fungal metabolite produced by Cytospora with HIV-1 integrase inhibitory activity. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is a beta-hydroxy ketone, a cyclic ketone, an enol, a primary alcohol, a dioxo monocarboxylic acid and a member of hexahydronaphthalenes.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C3=C(NC(=C3)C4=CNC5=C4C=C(C=C5)O)C(=O)O</smiles> is a pyrrolecarboxylic acid that is pyrrole-2-carboxylic acid which is substituted at position 3 by a 1H-indol-3-yl group at at position 5 by a 5-hydroxy-1H-indol-3-yl group. It is a monocarboxylic acid, a member of hydroxyindoles and a pyrrolecarboxylic acid. It is a conjugate acid of a protoviolaceinate.
The molecule <smiles>COc1cc2occ(-c3ccc(O)cc3O)c(=O)c2c([O-])c1CC=C(C)C</smiles> is A flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 7-O-methylluteone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>CN(C)C1=CC=C(C=C1)C(=O)NCCCCCCC(=O)NO</smiles> is A benzamide resulting from the formal condensation of the carboxy group of 4-(dimethylamino)benzoic acid with the amino group of 7-amino-N-hydroxyheptanamide. It is a potent inhibitor of histone deacetylases and induces cell cycle arrest and apoptosis in several human cancer cell lines. It has the role of antineoplastic agent. It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor. It has the role of apoptosis inducer. It is also related to or classified as secondary carboxamide . It is also related to or classified as benzamides, hydroxamic acid, tertiary amino compound.
The molecule <smiles>CC(CC(=O)O)C(=O)O</smiles> is a dicarboxylic acid that is butanedioic acid substituted at position 2 by a methyl group. It is a conjugate acid of a methylsuccinate.
The molecule <smiles>N1([C@@H]2O[C@H](COP(=O)(O[C@@H]3[C@H](O[C@H](O[C@H]4[C@@H]([C@H]([C@@H](C[C@@H]4[NH3+])[NH3+])O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)[NH3+])O)O)[C@@H]([C@H]3O)O)C[NH3+])[O-])[C@@H](O)[C@H]2O)C=6N=CNC(=O)C6N=C1</smiles> is 4'-inosinylylkanamycin A(3+). Its functional parent is kanamycin A(4+). It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CCCCN1CCCC[C@@H]1C(=O)NC2=C(C=CC=C2C)C.O.Cl</smiles> is the monohydrate form of dextrobupivacaine hydrochloride. It contains a dextrobupivacaine hydrochloride (anhydrous). It is an enantiomer of a levobupivacaine hydrochloride hydrate.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CCC(=O)O</smiles> is an indol-3-yl carboxylic acid that is propionic acid substituted by a 1H-indol-3-yl group at position 3. It has a role as an auxin, a human metabolite and a plant metabolite. It derives from a propionic acid. It is a conjugate acid of a 3-(1H-indol-3-yl)propanoate.
The molecule <smiles>CC1=C(C(C[C@@H](C1=O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)[C@H](CC2(C)C)O)C)\\C)\\C)/C)/C</smiles> is a carotenone that consists of beta,beta-carotene-4,4'-dione bearing two hydroxy substituents at positions 3 and 3' (the 3S,3'S diastereomer). A carotenoid pigment found mainly in animals (crustaceans, echinoderms) but also occurring in plants. It can occur free (as a red pigment), as an ester, or as a blue, brown or green chromoprotein. It has a role as an anticoagulant, an antioxidant, a food colouring, a plant metabolite and an animal metabolite. It is a carotenone and a carotenol. It derives from a hydride of a beta-carotene.
The molecule <smiles>C(=O)([O-])C(CC(=O)[O-])(CC(=O)[O-])[O-]</smiles> is A citrate anion obtained by deprotonation of the three carboxy groups as well as the hydroxy group of citric acid. It is also related to or classified as citrate anion.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is an N-acylphosphatidylethanolamine in which the N-acyl group and the phosphatidyl acyl groups are specified as oleoyl (9Z-octadecenoyl). It is a N-acylphosphatidylethanolamine and a N-oleoyl-1,2-diacyl-sn-glycero-3-phosphoethanolamine. It derives from an oleic acid. It is a conjugate acid of a N,1,2-trioleoyl-sn-glycero-3-phosphoethanolamine(1-).
The molecule <smiles>C1CC2COCC3=CN(CC[C@H](C(=O)N2C1)CC4=CC=CC=C4)N=N3</smiles> is LSM-37268. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC/C=C/C=C/C1=C(C(=O)C2=C(O1)C(=C)N(C2=O)C)O</smiles> is a member of the class of pyranopyrroles with formula C18H21NO4, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite and a marine metabolite. It is a gamma-lactam, an enol, a pyranopyrrole and a cyclic ketone.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC(=O)N)O)O)N</smiles> is a purine ribonucleoside 5'-monophosphate that is AMP in which one of the phosphate OH groups substituted by a carbamoyl group It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a carbamoyl adenylate(1-).
The molecule <smiles>C[C@@H]1C2=C(C3=C(C=C(C=C3)O)OC2=O)O[C@]1(C)CC/C=C(\\C)/CC(=O)C=C(C)C</smiles> is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a hydroxy group at position 7, methyl groups at positions 2 and 3 (relatively trans configuration) and a 4,8-dimethyl-3(E)-7-nonadien-6-onyl moiety at position 2. Isolated from the roots of Ferula fukanensis, it exhibits inhibitory effect on the production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a furanocoumarin, a ketone, a member of phenols and a sesquiterpenoid.
The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)O.C1CN(CC1N)C2=C(C=C3C(=O)C(=CN(C3=N2)C4=C(C=C(C=C4)F)F)C(=O)O)F.O</smiles> is a racemate comprising equimolar amounts of (R)- and (S)-tosufloxacin tosylate hydrate. It has a role as an antimicrobial agent, an antiinfective agent, a DNA synthesis inhibitor, a hepatotoxic agent and a topoisomerase IV inhibitor. It contains a (S)-tosufloxacin tosylate hydrate, a (R)-tosufloxacin tosylate hydrate and a tosufloxacin tosylate.
The molecule <smiles>[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(OC(=O)OCC)C(=O)OCCl</smiles> is loteprednol etabonate. It has the role of anti-inflammatory drug. Its functional parent is loteprednol. It is also related to or classified as 11beta-hydroxy steroid . It is also related to or classified as organochlorine compound .   It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as steroid acid ester, etabonate ester, steroid ester.
The molecule <smiles>O=C1C([C@]2([C@](CC1)(C3=C(CC2)C(=O)C(=CC3=O)C(C)C)C)[H])(C)C</smiles> is an abietane diterpenoid with formula C20H26O3, originally isolated from Tripterygium hypoglaucum. It has the role of plant metabolite. It is also related to or classified as p-quinones, cyclic terpene ketone, abietane diterpenoid, carbotricyclic compound, tricyclic diterpenoid.
The molecule <smiles>CCC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)O</smiles> is a hydroxydocosapentaenoic acid that is (4Z,7Z,10Z,13Z,16Z)-docosapentaenoic acid in which the hydroxy group is located at position 20. It has a role as a human xenobiotic metabolite. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z)-20-hydroxydocosapentaenoate.
The molecule <smiles>COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@H]3C[C@@H]4CCN3C[C@@H]4C=C)O</smiles> is a cinchona alkaloid consisting of cinchonine with the hydrogen at the 6-position of the quinoline ring substituted by methoxy. It has a role as an alpha-adrenergic antagonist, an antimalarial, an anti-arrhythmia drug, a sodium channel blocker, a muscarinic antagonist, a potassium channel blocker, a P450 inhibitor, an EC 1.14.13.181 (13-deoxydaunorubicin hydroxylase) inhibitor, an EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor and a drug allergen. It derives from a hydride of a cinchonan.
The molecule <smiles>[C@H]1(C[C@H]([NH3+])[C@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)[NH3+])O)O)O[C@H]3O[C@@H]([C@H](C[C@H]3[NH3+])OP(OC[C@H]4O[C@@H](N5C=6N=CN=C(N)C6N=C5)[C@@H]([C@@H]4O)O)(=O)[O-])C[NH3+])[NH3+]</smiles> is 4'-adenylyltobramycin(4+). Its functional parent is tobramycin(5+). It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C(=O)(C1=CC(=C(C=C1)O)O)OCC</smiles> is an ethyl ester resulting from the formal condensation of the carboxy group of 3,4-dihydroxybenzoic acid with ethanol. It is the anti-oxidative component of peanut seed testa. It has the role of EC 1.14.11.2 (procollagen-proline dioxygenase) inhibitor. It has the role of antioxidant. It has the role of antibacterial agent. It has the role of apoptosis inducer. It has the role of plant metabolite. Its functional parent is 3,4-dihydroxybenzoic acid. It is also related to or classified as ethyl ester . It is also related to or classified as catechols .
The molecule <smiles>O[C@@H](COP(O)(O)=O)[C@@H](O)C(O)=O</smiles> is 4-phospho-L-threonic acid. Its functional parent is L-threonic acid. It is also related to or classified as 4-phosphothreonic acid.
The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CC(=O)O)N</smiles> is a tetrapeptide composed of L-aspartic acid, L-phenylalanine, L-aspartic acid and L-glutamine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-phenylalanine and a L-glutamine.
The molecule <smiles>[3H]O[3H]</smiles> is ditritium oxide.  It is also related to or classified as water . It is also related to or classified as tritiated compound.
The molecule <smiles>CC1=CN(C(=O)NC1C2=C(C(=NC(=O)N2[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N)O)[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O</smiles> is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, an aminopyrimidine, a pyrimidone and a ring assembly.
The molecule <smiles>CN1CC(=O)N=C1N.COC1=C(C=C2C(=C1)NC=C2CCN)O</smiles> is 3-(2-aminoethyl)-6-methoxy-1H-indol-5-ol 2-amino-3-methyl-4H-imidazol-5-one. Its functional parent is serotonin. It is also related to or classified as tryptamines.
The molecule <smiles>C=1C=NC=C(C1I)N</smiles> is an aminopyridine that is 3-aminopyridine carrying an additional iodo substituent at postion 4. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as organoiodine compound . It is also related to or classified as aminopyridine.
The molecule <smiles>CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCOC</smiles> is a dihydropyridine that is 1,4-dihydropyridine which is substituted by methyl groups at positions 2 and 6, a (2-methoxyethoxy)carbonyl group at position 3, a m-nitrophenyl group at position 4, and an isopropoxycarbonyl group at position 5. An L-type calcium channel blocker, it acts particularly on cerebral circulation, and is used both orally and intravenously for the prevention and treatment of subarachnoid hemorrhage from ruptured intracranial aneurysm. It has a role as an antihypertensive agent, a calcium channel blocker, a vasodilator agent and a cardiovascular drug. It is a dihydropyridine, a C-nitro compound, a diester, a member of dicarboxylic acids and O-substituted derivatives, a 2-methoxyethyl ester and an isopropyl ester.
The molecule <smiles>C1=CC=C2C(=C1)C=CC3=C2C4=C(C=CC=C4O)C=C3</smiles> is a hydroxybenzo[c]phenanthrene that is benzo[c]phenanthrene in which the hydrogen at position 1 has been replaced by a hydroxy group. A metabolite of benzo[c]phenanthrene. It has a role as a xenobiotic metabolite.
The molecule <smiles>O=C1[C@@]([C@]2([C@](CC1)(C3=C(CC2)C(=O)C(=CC3=O)C(C)C)C)[H])(CO)C</smiles> is an abietane diterpenoid with formula C20H26O4, originally isolated from Tripterygium wilfordii. It has the role of plant metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as p-quinones, cyclic terpene ketone, abietane diterpenoid, carbotricyclic compound, tricyclic diterpenoid.
The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a cholanic acid anion that is the conjugate base of 3alpha,7beta-dihydroxy-12-oxo-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3alpha,7beta-dihydroxy-12-oxo-5beta-cholanic acid.
The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)[C@H](CO)N)O</smiles> is a dipeptide formed from L-serine and L-tyrosine residues. It has a role as a metabolite. It is a dipeptide, a member of phenols, a primary alcohol and a secondary carboxamide. It derives from a L-serine and a L-tyrosine.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@]2([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O</smiles> is a glycosyl glycoside prepared from alpha-D-glucopyranosyl and beta-D-fructofuranose residues. It has a role as a sweetening agent and a bacterial metabolite.
The molecule <smiles>CCCC(=O)C([O-])=O</smiles> is A 2-oxo monocarboxylic acid anion that is the conjugate base of 2-oxopentanoic acid, obtained by deprotonation of the carboxy group. Its functional parent is valerate. It is also related to or classified as oxopentanoates . It is also related to or classified as 2-oxo monocarboxylic acid anion .
The molecule <smiles>C/C=C/C1=CC2=C(C(=C1)OC)O[C@H]([C@@H]2C)C3=CC(=C(C=C3)OC)OC</smiles> is a neolignan that is 5-[(1E)-prop-1-en-1-yl]-2,3-dihydro-1-benzofuran carrying additional 3,4-dimethoxyphenyl, methyl and methoxy substituents at positions 2, 3 and 7 respectively. It has a role as a plant metabolite and a fungal metabolite. It is a member of 1-benzofurans, a dimethoxybenzene, a ring assembly, an olefinic compound and a neolignan.
The molecule <smiles>CN1C=NC2=C(C1=O)NC=N2</smiles> is a methylhypoxanthine that is hypoxanthine with the methyl group at position 1. It has a role as a human urinary metabolite and a rat metabolite.
The molecule <smiles>CC1=CC(=CC2=C1C=CC(=C2C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)OP(=O)([O-])[O-])O)O)OC</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 2-hydroxy-7-methoxy-5-methyl-1-naphthoyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-hydroxy-7-methoxy-5-methyl-1-naphthoyl-CoA.
The molecule <smiles>C1COCCOCCOCCO1</smiles> is A crown ether that is cyclododecane in which the carbon atoms at positions 1, 4, 7 and 10 have been replaced by oxygen atoms. It is also related to or classified as saturated organic heteromonocyclic parent, crown ether.
The molecule <smiles>C(=C\\C(=O)O)\\C(=C(/C(=O)O)\\Cl)\\Cl</smiles> is a 2,3-dichloromuconic acid in which both double bonds have Z geochemistry. It has a role as a bacterial metabolite. It is a conjugate acid of a (2Z,4Z)-2,3-dichloromuconate(2-).
The molecule <smiles>CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@@H]7C8=CC(=C(C=C8CCN7C)OC)O4)OC)OCO3</smiles> is a bisbenzylisoquinoline alkaloid from tubers of Stephania; stimulates recovery of immunologic function in lymphatic system after administration of antineoplastic agents or x-irradiation. It is a member of isoquinolines and a bisbenzylisoquinoline alkaloid.
The molecule <smiles>O1C(CC(=O)C=2C1=CC(OC)=C(OC)C2O)C=3C(OC)=CC=CC3O</smiles> is 5,2'-Dihydroxy-6,7,6'-trimethoxyflavanone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@]1([H])C[C@@H]3O)[C@H](C)CCC(=C)[C@H](C)C(O)=O</smiles> is antcin C. It has the role of metabolite. It is also related to or classified as bile acid.
The molecule <smiles>C1=C(C=C(C2=NC(=O)C(=C21)NNC(=S)N)Br)Br</smiles> is [(5,7-dibromo-2-oxo-3-indolyl)amino]thiourea. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CN1C(c2ccc(Cl)cc2)S(=O)(=O)CCC1=O</smiles> is A 1,3-thiazine that is 1,3-thiazinan-4-one S,S-dioxide in which a hydrogen at position 2 is substituted by a 4-chlorophenyl group and the hydrogen attached to the nitrogen is substituted by methyl. A non-benzodiazepine muscle relaxant, it was used in the management of anxiety and in the treatment of muscle spasms until being discontinued worldwide by its manufacturer in 1996, due to rare but serious cutaneous reactions. It has the role of anxiolytic drug. It has the role of antipsychotic agent. It has the role of muscle relaxant. It is also related to or classified as lactam . It is also related to or classified as sulfone . It is also related to or classified as 1,3-thiazine, monochlorobenzenes.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCCCCCCN)OC(=O)CCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCC</smiles> is an organophosphate oxoanion resulting from deprotonation of the two phosphate OH groups of 12-aminolauroyl tripalmitoyl cardiolipin. It is a conjugate base of a 12-aminolauroyl tripalmitoyl cardiolipin.
The molecule <smiles>O1C(CC(=O)C=2C1=C(OC)C(OC)=C(O)C2O)C3=CC=C(OC)C=C3</smiles> is 5,6-Dihydroxy-7,8,4'-trimethoxyflavanone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@]1([H])CC3)[C@H](C)CCC(=C)[C@H](C)C(O)=O</smiles> is antcin A. It has the role of metabolite. It is also related to or classified as ergostanoid.
The molecule <smiles>CCCCC\C=C/C[C@H](O)[C@H](O)\C=C\C(O)C\C=C/CCCC([O-])=O</smiles> is the trioxilin anion that is the anion formed from trioxilin A3 by deprotonation of its carboxylic acid moiety; major microspecies present at pH 7.3. It is also related to or classified as trioxilin anion.
The molecule <smiles>O=C(O)C1OC(OC2C(OC(OC3C(O)C(OC(OCCCN)C3NC(=O)C)C)C(NC(=N)C)C2OC(=O)C)C)C(NC(=O)C)C(NC(=O)CC(O)C)C1O</smiles> is an amino trisaccharide that consists of 2-acetamido-2,3-dideoxy-3-{[(3R)-3-hydroxybutanoyl]amino}-beta-D-glucopyranuronic acid, 3-O-acetyl-2,6-dideoxy-2-(ethanimidoylamino)-alpha-L-galactopyranose, and 3-aminopropyl 2-acetamido-2,6-dideoxy-alpha-D-glucopyranoside residues linked sequentially (1->4) and (1->3). It is a derivative of the trisaccharide repeating unit of Pseudomonas aeruginosa serotype O51 O-antigen that contains an amino propyl linker at the reducing end. It is also related to or classified as amino trisaccharide.
The molecule <smiles>CCCCNC(=O)[C@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)O)NC(=O)[C@@H](C2=CC=CC=C2)N</smiles> is an amide formed between ampicillin and butylamine. It is a monocarboxylic acid amide and a thiazolidinemonocarboxylic acid. It contains an ampicilloyl group. It derives from an ampicillin.
The molecule <smiles>O1C(CC(=O)C2=C1C(OC)=C(OC)C=C2O)C3=CC(O)=C(OC)C=C3</smiles> is 5,3'-Dihydroxy-7,8,4'-trimethoxyflavanone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>COC(=O)C(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3=O</smiles> is an  ergostanoid that is the methyl ester of zhankuic acid A. It has been isolated from the fruiting bodies of  Taiwanofungus camphoratus. It has the role of plant metabolite. Its functional parent is zhankuic acid A. It is also related to or classified as 11-oxo steroid . It is also related to or classified as 3-oxo steroid . It is also related to or classified as 7-oxo steroid . It is also related to or classified as steroid ester, ergostanoid.
The molecule <smiles>C1=CC=C2C(=C1)NC(=N2)CCNC(=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-]</smiles> is N-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloro-3-nitrobenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>O=C(O)C1OC(OC2C(OC(OC3C(O)C(OC(OCCCN)C3NC(=O)C)C)C(NC(=O)C)C2OC(=O)C)C)C(NC(=O)C)C(NC(=O)CC(O)C)C1O</smiles> is an amino trisaccharide that consists of 2-acetamido-2,3-dideoxy-3-{[(3R)-3-hydroxybutanoyl]amino}-beta-D-glucopyranuronic acid, 2-acetamido-3-O-acetyl-2,6-dideoxy-alpha-L-galactopyranose, and 3-aminopropyl 2-acetamido-2,6-dideoxy-alpha-D-glucopyranoside residues linked sequentially (1->4) and (1->3). It is a derivative of the trisaccharide repeating unit of Pseudomonas aeruginosa serotype O51 O-antigen that contains an amino propyl linker at the reducing end and and an acetamido group instead of the acetimidamido group. It is also related to or classified as amino trisaccharide.
The molecule <smiles>C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OC(C(F)F)(F)F)Cl)F</smiles> is an N-acylurea that is urea in which a hydrogen attached to one of the nitrogens is replaced by a 2,6-difluorobenzoyl group, while a hycrogen attached to the other nitorgen is replaced by a 3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl group. It is a benzoylurea insecticide, an organofluorine insecticide, an organochlorine insecticide, a dichlorobenzene, a N-acylurea and an aromatic ether.
The molecule <smiles>C(CCCCC)(=O)C1=C(C(=C(C=C1O)[O-])Cl)O</smiles> is A phenolate anion resulting from the removal of a proton from the phenolic hydroxy group of (3-chloro-2,4,6-trihydroxyphenyl)hexan-1-one that is para to the hexanoyl group. It is the major species at pH 7.3. It is also related to or classified as phenolate anion.
The molecule <smiles>O1C(CC(=O)C2=C1C(OC)=C(OC)C=C2O)C=3C(OC)=CC=CC3O</smiles> is 5,2'-Dihydroxy-7,8,6'-trimethoxyflavanone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@@]1(CC[C@]2([H])C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@]1([H])CC3)[C@H](C)CCC(=C)C(C)C(=O)OC</smiles> is Camphoratin J. It has the role of metabolite. It is also related to or classified as ergostanoid.
The molecule <smiles>C1CC2=C(C(C3=C(O2)CCCC3=O)C4=CC=C(C=C4)OS(=O)(=O)C5=CC=C(C=C5)Cl)C(=O)C1</smiles> is 4-chlorobenzenesulfonic acid [4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenyl] ester. It is also related to or classified as benzenesulfonate ester .
The molecule <smiles>OC(=O)c1cccc(n1)C([O-])=O</smiles> is A carboxypyridinecarboxylate that is the conjugate base of dipicolinic acid. It is a conjugate acid of dipicolinate(2-). It is also related to or classified as carboxypyridinecarboxylate .
The molecule <smiles>CC(O)(CO)C(O)=O</smiles> is 2,3-dihydroxy-2-methylpropanoic acid. Its functional parent is propionic acid. It is a conjugate acid of 2,3-dihydroxy-2-methylpropanoate. It is also related to or classified as dihydroxy monocarboxylic acid.