mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(=O)O)Cl</smiles> is a organochlorine compound comprising acetic acid having two 4-chlorophenyl substituents attached at the 2-position. It is a monocarboxylic acid and a member of monochlorobenzenes. It derives from an acetic acid.
The molecule <smiles>CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)[O-])O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O)O)[NH+](C)C)O</smiles> is a zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of aclacinomycin S. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antimicrobial agent, an antineoplastic agent and a bacterial metabolite. It is a tautomer of an aclacinomycin S.
The molecule <smiles>C[C@H](CN1C=NC2=C(N=CN=C21)N)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C.C(=C/C(=O)O)\\C(=O)O</smiles> is a fumarate salt prepared from equimolar amounts of tenofovir disoproxil and fumaric acid. It is used in combination therapy for the treatment of HIV infection. It has a role as a prodrug, a HIV-1 reverse transcriptase inhibitor and an antiviral drug. It contains a tenofovir disoproxil.
The molecule <smiles>COc1ccc2c(c1)n(CC=C(C)C)c1occc1c2=O</smiles> is A quinoline alkaloid that is furo[2,3-b]quinolin-4-one bearing additional 3,3-dimethylallyl and methoxy substituents at positions 9 and 7 respectively. It has the role of plant metabolite. It is also related to or classified as quinoline alkaloid, aromatic ether, olefinic compound, furoquinoline.
The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC</smiles> is A glycodihydroceramide having alpha-D-galactosyl component and the ceramide N-acyl group specified as tetradecanoyl. It is also related to or classified as glycodihydroceramide .
The molecule <smiles>OC[C@@H]1O[C@H](O)[C@H](O)[C@@H]1O</smiles> is an L-lyxofuranonse that has beta configuration at the carbon bearing the anomeric hydroxy group. It is also related to or classified as L-lyxofuranose .
The molecule <smiles>Oc1ccc(cc1O)\C=C1/C=C(OC1=O)c1ccc(O)c(O)c1</smiles> is A butenolide that is furan-2(3H)-one substituted by a 3,4-dihydroxybenzylidene group at position 3 and a 3,4-dihydroxyphenyl group at position 5 (the 3E stereoisomer). It is isolated from the fermentation broth of the fungal strain Rhizoctonia solani F23372 and has been found to possess significant tyrosine kinase inhibitory potential. It also inhibits the growth of A431 human epidermoid carcinoma and MKN-7 human stomach cancer cell lines. It has the role of metabolite. It has the role of antimicrobial agent. It has the role of tyrosine kinase inhibitor.  It is also related to or classified as butenolide . It is also related to or classified as polyphenol.
The molecule <smiles>CC1=C(C2=CC=CC=C2N1)C[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 2-methyl-L-tryptophan; major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a 2-methyl-L-tryptophan.
The molecule <smiles>O=C(NC1=C(OC)C2=C(OC)C=C(CC(OC(=O)C)CC(=O)OCC)C=C2C(=C1)OC)NC3=C(OC)C4=C(OC)C=C(CC(OC(=O)C)CC(=O)OCC)C(=C4C=C3)OC</smiles> is Hualyzin. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>O1C(C=CC1C(C(O)=O)Cl)=O</smiles> is A 5-oxo-2-furylacetic acid that is muconolactone substituted at position 5 by a chloro group. It has the role of bacterial xenobiotic metabolite. Its functional parent is 5-oxo-2,5-dihydro-2-furylacetic acid. It is a conjugate acid of 5-chloromuconolactone(1-). It is also related to or classified as 5-oxo-2-furylacetic acid, chlorocarboxylic acid.
The molecule <smiles>C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)[O-].[Na+]</smiles> is an organic sodium salt consisting of equimolar amounts of naproxen(1-) anions and sodium anions. It has a role as a non-narcotic analgesic, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, an antipyretic and a non-steroidal anti-inflammatory drug. It contains a naproxen(1-).
The molecule <smiles>[H][C@@]1(O[C@@](O)(CO)C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)[C@H](O)CO</smiles> is A disaccharide comprising 3-deoxy-alpha-D-manno-oct-2-ulopyranose (Kdo-CH2OH) having a 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl (Kdo) residue attached at the 4-position. It is also related to or classified as disaccharide .
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)CC5CC5</smiles> is 1-[(3S,9R,10R)-9-[[cyclopropylmethyl(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-(1-naphthalenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=CC(=O)C2=C(CCc3ccccc3O2)C1=O</smiles> is A dibenzooxepine that is 10,11-dihydrodibenzo[b,f]oxepine-1,4-dione substituted by a methoxy group at position 2. It is isolated from the root extract of Bauhinia purpurea and exhibits antimalarial, antimycobacterial, antifungal and cytotoxic activities. It has the role of metabolite. It has the role of antifungal agent. It has the role of antimalarial. It has the role of antimycobacterial drug. It is also related to or classified as p-quinones, aromatic ether, dibenzooxepine.
The molecule <smiles>CCC(=O)CC([O-])=O</smiles> is 3-oxopentanoate. It is also related to or classified as 3-oxo fatty acid anion . It is also related to or classified as oxopentanoates .
The molecule <smiles>C1=CC=C(C=C1)[N+]2=C3C=C(C4=C(C3=NC5=CC=CC=C52)C=CC(=C4)S(=O)(=O)[O-])NC6=CC=C(C=C6)S(=O)(=O)[O-].[Na+]</smiles> is an organic sodium salt having 7-phenyl-5-(4-sulfonatoanilino)benzo[a]phenazin-7-ium-3-sulfonate as the couterion. It has a role as a histological dye. It contains an azocarmine G(1-).
The molecule <smiles>CC(CNC(=S)S)NC(=S)S</smiles> is a member of the class or dithiocarbamic acids resulting from the formal addition of a molecule of carbon disulfide to each of the nitrogens of propylenediamine. It derives from a propylenediamine. It is a conjugate acid of a propylene 1,2-bis(dithiocarbamate).
The molecule <smiles>ClC(Cl)(Cl)SN1C(=O)C2CC=CCC2C1=O</smiles> is A dicarboximide that is 3a,4,7,7a-tetrahydrophthalimide in which the hydrogen attached to the nitrogen is replaced by a trichloromethyl group. A non-systemic fungicide introduced in the 1950s, it is widely used for the control of fungal diseases in fruits, vegetables, and ornamental crops. It has the role of antifungal agrochemical.   It is also related to or classified as organochlorine compound . It is also related to or classified as isoindoles, organosulfur compound, phthalimide fungicide.
The molecule <smiles>COC1=C(C)C(=O)C2=C(CCc3cc(O)ccc3O2)C1=O</smiles> is A dibenzooxepine that is 10,11-dihydrodibenzo[b,f]oxepine-1,4-dione substituted by a hydroxy, a methoxy and a methyl group at positions 8, 2 and 3 respectively. It is isolated from the root extract of Bauhinia purpurea and exhibits antimalarial, antimycobacterial, antifungal, anti-inflammatory and cytotoxic activities. It has the role of metabolite. It has the role of antifungal agent. It has the role of antimalarial. It has the role of cyclooxygenase 2 inhibitor. It has the role of antimycobacterial drug. It has the role of anti-inflammatory agent.  It is also related to or classified as phenols . It is also related to or classified as p-quinones, aromatic ether, dibenzooxepine.
The molecule <smiles>[H][C@]1(C[C@@H](OC[C@@H](O)[C@@]2([H])O[C@](O)(C[C@@H](O)[C@H]2O)C(O)=O)C=C(O1)C(O)=O)[C@H](O)CO</smiles> is A carbohydrate acid comprising 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid (Kdo) having a 5-deoxy-4-epi-2,3-dehydro-Kdo moiety attached via an unusual (4->8) non-glycosidic linkage. Its functional parent is 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid. It is also related to or classified as carbohydrate acid.
The molecule <smiles>O=C1NC=C(C2=CC=C(O)C=C2)C3=C1C(=O)[C@H]4[C@H](C=CC)[C@H]5C[C@@H](C)CC[C@@H]5[C@]([C@@H]4O3)(O)C</smiles> is Campyridone C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@H]2CO)CC4=CC=NC=C4</smiles> is [(8S,9S,10R)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1[C@H](C)CCCCCCCCCCCCCCCC[C@@H]([C@@H](C)CCCCCCCCCCCCCCCCCC)OC)O)C(=O)O</smiles> is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and methoxy functions attached at position 3.
The molecule <smiles>O=C1N2C(C(=CCO)OC2C1)C(=O)[O-].[Li+]</smiles> is Clavulanate Lithium. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(C)[C@@]1(CC[C@]2([C@@H](CCC(=C)[C@@H]2[C@H]1O)O)C)O</smiles> is a eudesmane sesquiterpenoid in which the eudesmane skeleton carries hydroxy substituents at position 1, 6 and 7 and a double bond between C-4 and C-14. It has been isolated from the aerial parts of Tephrosia candida. It has a role as a plant metabolite. It is a eudesmane sesquiterpenoid, a secondary alcohol and a tertiary alcohol.
The molecule <smiles>CC1=C(C(=CC=C1)C)OCC(C)N</smiles> is an aromatic ether which is 2,6-dimethylphenyl ether of 2-aminopropan-1-ol. It has a role as an anti-arrhythmia drug. It is an aromatic ether and a primary amino compound.
The molecule <smiles>[H][C@]1(CC=C[C@@](OC[C@@H](O)[C@@]2([H])O[C@](O)(C[C@@H](O)[C@H]2O)C(O)=O)(O1)C(O)=O)[C@H](O)CO</smiles> is A disaccharide comprising an alpha-3,4-dehydro-3,4,5-trideoxy-Kdo residue joined via a (2->8)-linkage to 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid (Kdo). It is also related to or classified as disaccharide .
The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@H](C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](C2)OC(=O)CCC(O)=O</smiles> is A sterol ester that is the O-succinoyl derivative of 3beta-hydroxy-5beta-pregnan-20-one.  It is also related to or classified as sterol ester . It is also related to or classified as hemisuccinate, 20-oxo steroid, dicarboxylic acid monoester.
The molecule <smiles>COc1c(O)c(C)c(OC)c2Oc3cccc(O)c3CCc12</smiles> is A dibenzooxepine that is  10,11-dihydrodibenzo[b,f]oxepine substituted by methoxy groups at positions 6 and 9, methyl group at position 7 and hydroxy groups at positions 1 and 8 respectively. It is isolated from the root extract of Bauhinia purpurea and exhibits antimalarial, antimycobacterial, antifungal, anti-inflammatory and cytotoxic activities. It has the role of metabolite. It has the role of antifungal agent. It has the role of antimalarial. It has the role of cyclooxygenase 2 inhibitor. It has the role of antimycobacterial drug. It has the role of anti-inflammatory agent. It is also related to or classified as polyphenol, aromatic ether, dibenzooxepine.
The molecule <smiles>O=C1N[C@H](C(=O)NC1=C)[C@H]([C@]2(O)C(=O)N(C)C3=C2C=CC=C3)C</smiles> is Maremycin D2. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC1=C(C2=C(C=C1)C3=CC(=C(C=C3C=C2)C(C)C)OC)C</smiles> is a diterpenoid that is phenanthrene substituted by a methoxy group at position 6, methyl groups at position 1 and 2 and an isopropyl group at position 7. A norabietane derivative, it is isolated from the roots of Salvia multicaulis and exhibits antitubercular activity. It has a role as a metabolite and an antitubercular agent. It is a diterpenoid, a member of phenanthrenes and an aromatic ether.
The molecule <smiles>CC[C@H](C)[C@H](C(=O)[O-])O</smiles> is the conjugate base of (2R,3S)-2-hydroxy-3-methylpentanoic acid. It derives from a valerate. It is a conjugate base of a (2R,3S)-2-hydroxy-3-methylpentanoic acid.
The molecule <smiles>C1=CC(=C(C=C1CC(=O)O)Cl)O</smiles> is a hydroxy monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 3-chloro-4-hydroxyphenyl group. It is a major chlorinated metabolite of chlorotyrosine. It has a role as a mammalian metabolite. It is a hydroxy monocarboxylic acid, a member of phenols and a member of monochlorobenzenes. It derives from an acetic acid.
The molecule <smiles>CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C)C</smiles> is a sulfonamide that is benzenesulfonamide substituted by an acetylamino group at position 4 and a 4,6-dimethyl-pyrimidin-2-yl group at the nitrogen atom. It is a metabolite of the antibiotic sulfamethazine. It has a role as a marine xenobiotic metabolite. It is a sulfonamide, a member of acetamides and a member of pyrimidines.
The molecule <smiles>[H][C@@]1(O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O)[C@@H](O)CO</smiles> is A ketoaldonic acid comprising a 3-deoxyoctulosonic acid having beta-L-gulo-configuration. It is also related to or classified as ketoaldonic acid.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> is 1-cyclohexyl-3-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COc1c(C)c(O)cc2C=Cc3c(O)c(CC=C(C)C)ccc3Oc12</smiles> is A dibenzooxepine that is dibenzo[b,f]oxepine substituted by a methoxy group at position 6, a methyl group at position 7, a prenyl group at position 2 and hydroxy groups at positions 1 and 8 respectively. It is isolated from the roots of Bauhinia saccocalyx and exhibits antimycobacterial activity. It has the role of metabolite. It has the role of antimycobacterial drug. It is also related to or classified as polyphenol, aromatic ether, dibenzooxepine.
The molecule <smiles>O=C1OC(C=CC(=CC(CC=CC(=CC(C(=O)C(C(O)C(CC(=CC(=O)O)C)C)C)CO)C)C)CC)C(C)C=C1</smiles> is Kazusamycin A. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>C1CN2C(=N[C@H]([C@H]3[C@]2(C1(O)O)NC(=N3)N)CO)N</smiles> is a pyrrolopurine that is 2,6-diiminodecahydropyrrolo[1,2-c]purine carrying an additional hydroxymethyl substituent at position 4 as well as two hydroxy substituents at position 10. A toxin that is isolated from marine dinoflagellates and cyanobacteria and is known to cause paralytic shellfish poisoning. It has a role as a marine metabolite, a neurotoxin, a toxin, a bacterial metabolite and a xenobiotic. It is a pyrrolopurine, a member of guanidines, a ketone hydrate, a primary alcohol and an alkaloid.
The molecule <smiles>CCCNC(=O)N1[C@@H]([C@@H](C12CN(C2)C(=O)C3CCCCC3)C4=CC=CC=C4)CO</smiles> is (2S,3S)-6-[cyclohexyl(oxo)methyl]-2-(hydroxymethyl)-3-phenyl-N-propyl-1,6-diazaspiro[3.3]heptane-1-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[Na+].[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1)C([O-])=O</smiles> is an organic sodium salt that is the sodium salt of cefamandole. It has the role of antibacterial drug. It is also related to or classified as organic sodium salt.
The molecule <smiles>C(CCCCCCCCCC(=O)[O-])CCCCCCCCCO</smiles> is an omega-hydroxy fatty acid anion resulting from deprotonation of the carboxy group of 20-hydroxyicosanoic acid. The major species at pH 7.3. It is a conjugate base of a 20-hydroxyicosanoic acid.
The molecule <smiles>C[C@H](N)C(=O)N[C@H](CCC(O)=O)C(O)=O</smiles> is A dipeptide consisting of D-glutamic acid having an L-alanyl attached to its alpha-amino group. It is also related to or classified as dipeptide .
The molecule <smiles>C(CS)C(=O)[O-]</smiles> is a fatty acid anion 3:0 that is the conjugate base of 3-mercaptopropanoic acid. It has a role as an algal metabolite. It is a conjugate base of a 3-mercaptopropanoic acid.
The molecule <smiles>Cc1c(O)c2Oc3cccc(O)c3C=Cc2c2C=CC(C)(C)Oc12</smiles> is an organic heterotetracyclic compound that is 3H-chromeno[6,5-b][1]benzoxepine substituted by geminal methyl groups at position 3, a single methyl group at position 5 and hydroxy groups at positions 6 and 11. It is isolated from the roots of Bauhinia saccocalyx and exhibits antimycobacterial activity. It has the role of metabolite. It has the role of antimycobacterial drug. It is also related to or classified as polyphenol, cyclic ether, organic heterotetracyclic compound.
The molecule <smiles>O=C1OC=2C=3C(C(OC)=CC2C4=C1C=C(C=C)C=C4OC)=C(O)C=CC3C5OC(C(O)C(C5O)N(C)C)C</smiles> is Deacetylravidomycin. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>Cl.CN(C)CCC=C1c2ccccc2C=Cc2ccccc12</smiles> is the hydrochloride salt of cyclobenzaprine. A centrally acting skeletal muscle relaxant, it is used in the symptomatic treatment of painful muscle spasm. It has the role of antidepressant. It has the role of muscle relaxant. It is also related to or classified as hydrochloride.
The molecule <smiles>O1[C@]2([C@@H](O)C[C@H]([C@]1(O)C(=O)C(=O)N3[C@@](CCCC3)(C(O[C@@H]([C@@H]([C@@H](O)CC(=O)[C@@H](C=C(C[C@@H](C[C@@H]2OC)C)C)CC=C)C)\C(=C\[C@H]4C[C@@H](OC)[C@H](O)CC4)\C)=O)[H])C)[H]</smiles> is 13-Demethyl tacrolimus. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC(O)=O</smiles> is an alpha,omega dicarboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of adipic acid. Its functional parent is hexanoyl-CoA. Its functional parent is adipic acid. It is a conjugate acid of adipoyl-CoA(5-). It is also related to or classified as omega-carboxyacyl-CoA .
The molecule <smiles>CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)O)O)OC</smiles> is the (S)-enantiomer of reticuline. It has a role as an EC 2.1.1.116 [3'-hydroxy-N-methyl-(S)-coclaurine 4'-O-methyltransferase] inhibitor. It is a conjugate base of a (S)-reticulinium(1+). It is an enantiomer of a (R)-reticuline.
The molecule <smiles>CN(CCCN1CCC2=CC(=C(C=C2CC1=O)OC)OC)C[C@H]3CC4=CC(=C(C=C34)OC)OC.Cl</smiles> is a hydrochloride obtained by combining ivabradine with one molar equivalent of hydrochloric acid. Used to treat patients with angina who have intolerance to beta blockers and/or heart failure. It has a role as a cardiotonic drug. It contains an ivabradine(1+).
The molecule <smiles>C[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A dipeptide consisting of L-glutamic acid having an L-alanyl attached to its alpha-amino group. It is also related to or classified as dipeptide .
The molecule <smiles>[H][C@@]12CC[C@@]3([H])N1C(N[C@H](CCCCCCC)C2)=NC(C)=C3C(=O)OCCCCCCCCCC1NC(=N)N2CCCC2=C1C(=O)OCCCCNC(N)=N</smiles> is A carboxylic ester obtained by the formal condensation of (2aR,7R,8aS)-7-heptyl-4-methyl-2,2a,6,7,8,8a-hexahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylic acid with the hydroxy group of 4-carbamimidamidobutyl 3-(9-hydroxynonyl)-1-imino-1,2,3,5,6,7-hexahydropyrrolo[1,2-c]pyrimidine-4-carboxylate. Isolated from a bright red Caribbean sponge, Batzella, it has potential anti-HIV activity. It has the role of metabolite. It has the role of anti-HIV-1 agent. It is also related to or classified as alkaloid .  It is also related to or classified as carboxylic ester . It is also related to or classified as guanidines, pyrrolopyrimidine, triazaacenaphthylene, organic heterotricyclic compound.
The molecule <smiles>O=C1N2C(C(=O)NC1CC(C)C)CC(C2)O</smiles> is Cyclo(L-Leu-trans-4-hydroxy-L-Pro). Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a 4-O-beta-D-glucosyl-4-coumaric acid in which the double bond has trans-configuration. It has a role as a plant metabolite. It is a conjugate acid of a 4-O-beta-D-glucosyl-trans-4-coumarate.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]([C@H](CO)NC(=O)C)[C@@H]([C@@H](COS(=O)(=O)O)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)COS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)COS(=O)(=O)O)O)O)O)O)NC(=O)C)O)O)O)O</smiles> is an amino pentasaccharide that is 2-acetamido-2-deoxy-6-O-sulfo-D-glucitol which has been glycosylated at positions 3 and 4 by 6-deoxy-alpha-L-galactopyranosyl and 6-O-sulfo-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl groups, respectively. It is an oligosaccharide sulfate, an amino pentasaccharide and a member of acetamides.
The molecule <smiles>[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1)C([O-])=O</smiles> is A cephalosporin carboxylate anion having (R)-mandelamido and N-methylthiotetrazole side-groups. It is also related to or classified as cephalosporin carboxylic acid anion.
The molecule <smiles>C=CCCCCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a tricosenoic acid having a double bond at position 22. It has a role as a metabolite. It derives from a hydride of a tricosanoic acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)COS(=O)(=O)[O-])OS(=O)(=O)[O-])O</smiles> is tetraanion of UDP-N-acetyl-D-galactosamine 4,6-bissulfate arising from deprotonation of diphosphate and sulfate groups; major species at pH 7.3. It is a nucleotide-sugar oxoanion and an organosulfate oxoanion. It is a conjugate base of an UDP-N-acetyl-D-galactosamine 4,6-bissulfate.
The molecule <smiles>C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@H](N)C(O)=O)C(O)=O)C(O)=O</smiles> is A tripeptide comprising L-alanyl, gamma-D-glutamyl and meso-diaminopimelic acid residues in a linear sequence. It is a breakdown product of bacterial peptidoglycan and a NOD1 agonist. It has the role of NOD1 agonist. Its functional parent is gamma-D-glutamyl-meso-diaminopimelic acid. It is a conjugate acid of L-alanyl-gamma-D-glutamyl-meso-diaminopimelate(1-). It is also related to or classified as tripeptide .
The molecule <smiles>S(C[C@H]1O[C@@H](O)[C@@H]([C@@H]1O)O)CC[C@H](N)C(=O)O</smiles> is an S-(5-deoxy-D-ribos-5-yl)-L-homocysteine in which the anomeric centre has beta-configuration. It has the role of Escherichia coli metabolite. Its functional parent is L-homocysteine. It is also related to or classified as S-(5-deoxy-D-ribos-5-yl)-L-homocysteine .
The molecule <smiles>CCC/C=C\\[C@@H](/C=C/C=C\\CCCCCCCC(=O)[O-])OO</smiles> is the conjugate base of (9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienic acid. It derives from a (9Z,11E,14Z)-octadeca-9,11,14-trienoate. It is a conjugate base of a (9Z,11E,13S,14Z)-13-hydroperoxyoctadecatrienoic acid.
The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@H]([C@@H](C)N=C(N[C@H](CCCCCCCCC)C1)N23)C(=O)OCCCCCCCCC[C@H]1NC(=N)N2CCCC2=C1C(=O)OCCCCNC(N)=N</smiles> is A carboxylic ester obtained by the formal condensation of (2aS,3S,4R,7R,8aS)-4-methyl-7-nonyl-2,2a,3,4,6,7,8,8a-octahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylic acid with the hydroxy group of 4-carbamimidamidobutyl (3R)-3-(9-hydroxynonyl)-1-imino-1,2,3,5,6,7-hexahydropyrrolo[1,2-c]pyrimidine-4-carboxylate. Isolated from a bright red Caribbean sponge, Batzella, it has potential anti-HIV activity. It has the role of metabolite. It has the role of anti-HIV-1 agent. It is also related to or classified as alkaloid .  It is also related to or classified as carboxylic ester . It is also related to or classified as guanidines, pyrrolopyrimidine, triazaacenaphthylene, organic heterotricyclic compound.
The molecule <smiles>O=C1C=2C3=C(C(O)=CC(=C3[C@@H](C)[C@@H](C2C4=C(O)C=CC=C4O)[C@H](CC(=O)C5=C(O)C=CC=C5O)C)O)C(=C1)O</smiles> is (-)-dalmanol C. It is also related to or classified as benzenes, naphthalenes, ring assembly.