mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCC1=CC=C(N1)\C=C1/N=C(C=C1OC)C1=CC=CN1</smiles> is A member of the class of tripyrroles that is 1H-pyrrole substituted by (4'-methoxy-1H,5'H-[2,2'-bipyrrol]-5'-ylidene)methyl and undecyl groups at positions 2 and 5, respectively. It is a pigment produced by Stveptomyces coelicolor. It has the role of radiosensitizing agent. It has the role of biological pigment. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of immunosuppressive agent. It has the role of apoptosis inducer. It has the role of bacterial metabolite. It is also related to or classified as alkaloid .  It is also related to or classified as tripyrrole . It is also related to or classified as aromatic ether.
The molecule <smiles>CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O</smiles> is A methyl glycoside that is alpha-L-fucopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-glucopyranose in which the anomeric hydroxy group is replaced by methoxy. Its functional parent is alpha-L-Fucp-(1->3)-alpha-D-GlcpNAc. It is also related to or classified as methyl glycoside.
The molecule <smiles>O1C(OC2C(OC=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)C(O)C(O)C(O)C1CO</smiles> is Epicatechin 3-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A hydroxypregnenolone carrying an alpha-hydroxy group at position 17. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as 17alpha-hydroxy-C21-steroid . It is also related to or classified as tertiary alpha-hydroxy ketone .  It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as hydroxypregnenolone, 17alpha-hydroxy steroid.
The molecule <smiles>C1=CC=C2C(=C1)C=C(C(=O)O2)C3=CC=C(C=C3)Cl</smiles> is a member of the class of coumarins that is coumarin substituted by a 4-chlorophenyl group at position 3. It is a member of coumarins and a member of monochlorobenzenes. It derives from a coumarin.
The molecule <smiles>C(C=O)C(CO)C(=O)[O-]</smiles> is the conjugate base of 2-(hydroxymethyl)-4-oxobutanoic acid; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a 4-oxo monocarboxylic acid anion. It is a conjugate base of a 2-(hydroxymethyl)-4-oxobutanoic acid.
The molecule <smiles>C(=O)=O</smiles> is a one-carbon compound with formula CO2 in which the carbon is attached to each oxygen atom by a double bond. A colourless, odourless gas under normal conditions, it is produced during respiration by all animals, fungi and microorganisms that depend directly or indirectly on living or decaying plants for food. It has a role as a solvent, a vasodilator agent, an anaesthetic, an antagonist, a member of greenhouse gas, a human metabolite, a member of food packaging gas, a food propellant, a refrigerant, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a one-carbon compound, a gas molecular entity and a carbon oxide.
The molecule <smiles>CCC(=O)N1[C@@H]([C@H]([C@@H]1CO)C2=CC=CC=C2)CN(C(C)C)S(=O)(=O)C</smiles> is N-[[(2S,3R,4R)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]-N-propan-2-ylmethanesulfonamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)O2)c(=O)[nH]c1=O</smiles> is dTDP-D-glucuronate. It has the role of mouse metabolite. Its functional parent is D-glucuronate. It is also related to or classified as dTDP-sugar . It is also related to or classified as glucuronates.
The molecule <smiles>[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C([O-])=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC</smiles> is A dicarboxylic acid monoester(1-) that is the conjugate base of ramipril resulting from the deprotontion of the carboxy group; Major microspecies at pH 7.3. It is also related to or classified as dicarboxylic acid monoester(1-).
The molecule <smiles>C1CCC(C1)CC#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CC=C(C=C5)F</smiles> is (6R,7R,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-[(4-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>N[C@@H](CCC(O)=O)C(=O)OP(O)(O)=O</smiles> is L-alpha-glutamyl phosphate. It is a conjugate acid of L-alpha-glutamyl phosphate(2-). It is also related to or classified as alpha-glutamyl phosphate .
The molecule <smiles>NC(Cc1c[nH]cn1)C([O-])=O</smiles> is histidinate(1-). It is a conjugate acid of histidinate(2-). It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>C=1C=C(C=CC1C=2C=CC(=C(C2)C)COC=3C=CC=CC3C=4N=C(C=CC4)N5C(=C(C=N5)C(O)=O)C(F)(F)F)OC(F)(F)F</smiles> is A biphenyl that is 1,1'-biphenyl substituted by a methyl group at position 3, a (2-{6-[4-carboxy-5-(trifluoromethyl)-1H-pyrazol-1-yl]pyridin-2-yl}phenoxy)methyl group at position 4 and by a trifluoromethoxy at position 4'. It is a potent guanylate cyclase activator. It has the role of antihypertensive agent. It has the role of soluble guanylate cyclase activator.      It is also related to or classified as organofluorine compound . It is also related to or classified as biphenyls, monocarboxylic acid, pyrazoles, pyridines, aromatic ether.
The molecule <smiles>CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCO</smiles> is a poly(ethylene glycol) derivative that is poly(ethylene glycol) in which one of the terminal hydroxy groups has been converted into the corresponding p-(2,4,4-trimethylpentan-3-yl)phenyl ether. It has a role as a nonionic surfactant.
The molecule <smiles>C[C@@H]([C@@H]([C@H]1[C@H]([C@H](C[C@](O1)(C(=O)[O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)NC(=O)C)NC(=O)C)O</smiles> is a doubly-charged nucleotide-sugar oxoanion arising from deprotonation of the carboxylic acid and phosphate functions of CMP-pseudaminic acid. It derives from a pseudaminate. It is a conjugate base of a CMP-pseudaminic acid.
The molecule <smiles>C1=CC(=CC=C1/C=C\\2/C(=C(C(=O)O2)C3=CC=C(C=C3)O)O)O</smiles> is a 4-hydroxy-5-(4-hydroxybenzylidene)-3-(4-hydroxyphenyl)furan-2(5H)-one in which the double bond adopts a Z-configuration. It is a marine metabolite isolated from the fungus Aspergillus terreus and exhibits antiviral activity. It has a role as an Aspergillus metabolite, a marine metabolite, an antiviral agent and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a 4-hydroxy-5-(4-hydroxybenzylidene)-3-(4-hydroxyphenyl)furan-2(5H)-one and an aspulvinone. It is a conjugate acid of an aspulvinone E(1-).
The molecule <smiles>[NH3+][C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C([O-])=O</smiles> is the amino acid zwitterion formed from 3,3',5-triiodo-L-thyronine by tranfer of a proton from the carboxy group to the amino group. It is the major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>N[C@H]1[C@@H](O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> is A 2-amino-2-deoxy-D-glucopyranose 6-phosphate that has an alpha-configuration at the anomeric position. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. Its functional parent is alpha-D-glucosamine. It is a conjugate acid of alpha-D-glucosamine 6-phosphate(1-). It is also related to or classified as 2-amino-2-deoxy-D-glucopyranose 6-phosphate .
The molecule <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C(O)=O)O2)c(=O)[nH]c1=O</smiles> is A dTDP-sugar where the sugar component is D-galacturonic acid. Its functional parent is D-galactopyranuronic acid. It is a conjugate acid of dTDP-D-galacturonate(3-). It is also related to or classified as dTDP-sugar . It is also related to or classified as galacturonic acids.
The molecule <smiles>[NH3+][C@@H](C(O)CC([O-])=O)C([O-])=O</smiles> is an N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups and protonation of the amino group of 3-hydroxy-L-glutamic acid. Its functional parent is L-glutamate(1-). It is a conjugate acid of 3-hydroxy-L-glutamate(2-). It is also related to or classified as L-alpha-amino acid anion .
The molecule <smiles>CC(C)CNC1=NC(=NC=C1)NCC2=CSC(=N2)C3=CC=CC=C3.Cl</smiles> is kHS101 is a small-molecule inhibitor of TACC3, which is a key component of centrosome-microtubule dynamic networks. (Selleckchem). It is also related to or classified as organic molecular entity.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C(C=C2)C=3OC=4C(C(=O)C3)=C(O)C(OC)=C(OC(=O)CC(O)(CC(O)=O)C)C4OC)CO</smiles> is 7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC(=O)O[C@H](CCCCC1=CC=C(C=C1)O)CCC2=CC(=C(C=C2)O)O</smiles> is a diarylheptanoid that is heptane substituted by an acetoxy group at position 3, a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3R-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of catechols and an acetate ester.
The molecule <smiles>[C@@H]1([C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)OC)OCCCCCCCCC(NN)=O</smiles> is A glycoside consisting of an alpha-L-rhamnosyl residue glycosidically linked to an 8-hydrazinocarbonyloctyl group and which carries at O-2 a methyl substituent. Its functional parent is alpha-L-rhamnopyranose. It is also related to or classified as glycoside . It is also related to or classified as carbohydrazide .
The molecule <smiles>C1CCC(CC1)C(=O)O</smiles> is a monocarboxylic acid that consists of cyclohexane substituted by a carboxy group. It is a conjugate acid of a cyclohexanecarboxylate.
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OC[C@@H]4C(=C([C@H]5[C@@H](O4)NC6=C(N5)C(=O)NC(=N6)N)S)[S-])O)O)N=C(NC2=O)N</smiles> is an organophosphate oxoanion that is molybdopterin guanine dinucleotide protonated to pH 7.3. It is a conjugate base of a molybdopterin guanine dinucleotide.
The molecule <smiles>C1=CC(=CC=C1[C@H](C(=O)O)O)O</smiles> is a 4-hydroxymandelic acid that has R-configuration. It is a conjugate acid of a (R)-4-hydroxymandelate. It is an enantiomer of a (S)-4-hydroxymandelic acid.
The molecule <smiles>O=C(CC1=NC=C(C=C1)C1=CC=C(OCCN2CCOCC2)C=C1)NCC1=CC=CC=C1</smiles> is A member of the class of pyridines that is pyridine substituted by 2-(benzylamino)-2-oxoethyl and 4-[2-(morpholin-4-yl)ethoxy]phenyl groups at positions 2 and 5, respectively. It is a dual inhibitor of Src kinase and tubulin and approved by the FDA for the topical treatment of actinic keratosis on the face or scalp. It has the role of antineoplastic agent. It has the role of microtubule-destabilising 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 secondary carboxamide . It is also related to or classified as pyridines, aromatic ether, morpholines.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N[C@@H]2CO)CNC(=O)CC3CC3</smiles> is LSM-39534. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=C3F</smiles> is N-[(5S,6R,9S)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1OC([C@]2(C(=C)[C@@]34O[C@]56C(=O)O[C@]([C@@H]3OC(=O)C)(C)C([C@]6([C@]4(C)[C@H](C2)OC(=O)C)C(=O)O[C@H]5C)=C)C=C1)(C)C</smiles> is Acetoxydehdroaustin. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C</smiles> is 4-chloro-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OI1(=O)OC(=O)c2ccccc12</smiles> is A benziodoxole compound having hydroxy and oxo substituents at the 1-position and an oxo substituent at the 3-position. It is a mild and efficient hypervalent iodine synthetic reagent used to carry out several selective oxidation reactions. It has the role of EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It has the role of oxidising agent. It is also related to or classified as benziodoxole.
The molecule <smiles>[NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O</smiles> is zwitterionic form of L-thyroxine. It is also related to or classified as thyroxine zwitterion .
The molecule <smiles>COc1cc2OCOc2c2c[n+](C)c3c4cc5OCOc5cc4ccc3c12</smiles> is A benzophenanthridine alkaloid that is sanguinarine bearing a methoxy substituent at position 10. It is also related to or classified as organic cation, benzophenanthridine alkaloid.
The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCC4=CC=CC=C4)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-phenylpropanoic acid. It derives from a 3-phenylpropionic acid. It is a conjugate acid of a 3-phenylpropanoyl-CoA(4-).
The molecule <smiles>CCCCCCCC/C=C\\CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a dodecenoyl-CoA. It derives from a coenzyme A and a cis-3-dodecenoic acid. It is a conjugate acid of a cis-dodec-3-enoyl-CoA(4-).
The molecule <smiles>C[C@H](CCC[C@@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H]([C@@H]4O)O)C)C</smiles> is a steroid acid resulting from stereoselective oxidation of one of the terminal methyl groups of 4beta-hydroxycholesterol to the corresponding carboxylic acid. It has a role as a human xenobiotic metabolite. It is a steroid acid, a monocarboxylic acid, a cholestanoid, a 3beta-sterol, a 4-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid. It is a conjugate acid of a (25R)-3beta,4beta-dihydroxycholest-5-en-26-oate(1-).
The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)COC5OC(C(O)C(O)C5O)C)C6OCC(O)(C6O)CO</smiles> is Kaempferol 3-(2G-apiosylrobinobioside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>COc1cccc2c(c(C)cc(OC)c12)-c1ccc2C[C@@H](C)N[C@H](C)c2c1O</smiles> is an isoquinoline alkaloid that is the biaryl resulting from substitution of the hydrogen at the 7-position of (1R,3R)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol by a 4,5-dimethoxy-2-methylnaphthalen-1-yl group. It is a naphthylisoquinoline alkaloid isolated from the roots and stem barks of  Triphyophyllum peltatum and exhibits antifungal, antimalarial, antineoplastic and molluscicidal activites. It has the role of metabolite. It has the role of molluscicide. It has the role of antifungal agent. It has the role of antimalarial. It is also related to or classified as isoquinoline alkaloid, isoquinolines, methylnaphthalenes, methoxynaphthalene, biaryl.
The molecule <smiles>C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O</smiles> is enalapril in which the ethyl ester group has been hydrolysed to the corresponding carboxylic acid. Enalaprilat is an angiotensin-converting enzyme (ACE) inhibitor and is used (often in the form of its prodrug, enalapril) in the treatment of hypertension and heart failure, for reduction of proteinuria and renal disease in patients with nephropathies, and for the prevention of stroke, myocardial infarction, and cardiac death in high-risk patients. Unlike enalapril, enalaprilat is not absorbed by mouth but is given by intravenous injection, usually as the dihydrate. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It has the role of antihypertensive agent.  It is also related to or classified as dipeptide . It is also related to or classified as dicarboxylic acid.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CC3=CC=C(C=C3)C4=CC=CC=N4)C)OC)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[[4-(2-pyridinyl)phenyl]methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O</smiles> is a hydroxy steroid that consists of 5beta-cardanolide having a double bond at the 20(22)-position as well as hydroxy groups at the 3alpha,- 12beta- and 14beta-positions. It is a 12beta-hydroxy steroid, a 14beta-hydroxy steroid and a 3alpha-hydroxy steroid. It derives from a hydride of a 5beta-cardanolide.
The molecule <smiles>C[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O</smiles> is a macrolide antibiotic used to treat potentially life-threatening fungal infections. It has a role as an antiprotozoal drug and a bacterial metabolite. It is a macrolide antibiotic, a polyene antibiotic and an antibiotic antifungal drug.
The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(C(=O)O)O)O)O</smiles> is a cytidine 5'-phosphate obtained by formal condensation of the phosphate group of CMP with the phosphono group of phosphonoformic acid. It has a role as a bacterial metabolite. It is a cytidine 5'-phosphate and a monocarboxylic acid. It derives from a phosphonoformic acid and a cytidine 5'-monophosphate. It is a conjugate acid of a CMP-5'-phosphonoformate(3-).
The molecule <smiles>C(CCCC(=O)O)CCCO</smiles> is an omega-hydroxy fatty acid that is caprylic acid in which one of the hydrogens of the terminal methyl group is replaced by a hydroxy group. It is an omega-hydroxy fatty acid, a medium-chain fatty acid and a straight-chain fatty acid. It derives from an octanoic acid.
The molecule <smiles>[Na+].O=S(=O)(C([C@H](C[C@H]1C(NCC1)=O)NC([C@H](CC(C)C)NC(=O)OC2CCN(CC2)C(=O)OCC)=O)O)[O-]</smiles> is Sodium;(2S)-2-[[(2S)-2-[(1-ethoxycarbonylpiperidin-4-yl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate. It has the role of anticoronaviral agent. It is also related to or classified as leucine derivative.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3)C5=CC=C(O)C=C5)CO</smiles> is 7-O-(4-Hydroxycinnamoyl) astragalin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[C@@H]1([C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)OC)O</smiles> is A monosaccharide derivative that is the 2-O-methyl derivative of alpha-L-rhamnose. Its functional parent is alpha-L-rhamnopyranose. It is also related to or classified as monosaccharide derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCNC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)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)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)NC(=O)C)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)NC(=O)C)OCCCCCCCCCCCCCCCC</smiles> is an N-glycosylated dialkylglycerophosphoethanolamine in which the alkyl groups are hexadecyl, the glycerol core has sn stereochemistry and the phosphoethanolamine unit is at position 3 and substituted on nitrogen with the branched nonasaccharide beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It derives from a 1,2-dihexadecyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>CC/C=C\\C/C=C\\C[C@H]1[C@@H](O1)/C=C/C=C/C=C\\C/C=C\\CCC(=O)O</smiles> is an epoxy fatty acid consisting of (4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid having an epoxy group at the 13,14-position. An intermediate lipid in specialized proresolving mediators It has a role as a human xenobiotic metabolite. It is an epoxy fatty acid, a long-chain fatty acid and a polyunsaturated fatty acid. It is a conjugate acid of a (13S,14S)-epoxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate.
The molecule <smiles>CC1=C(C(C(=C(N1)C)C(=O)OC/C=C/C2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCOC</smiles> is a diesterified 1,4-dihydropyridine-3,5-dicarboxylic acid. A calcium channel blocker, it is used as an antihypertensive. It has a role as a calcium channel blocker, an antihypertensive agent and a cardiovascular drug. It is a dihydropyridine, a 2-methoxyethyl ester and a C-nitro compound.
The molecule <smiles>O=C1[C@@]2([C@@]([C@@]3([C@@](C1)(CC(=O)CC3)[H])C)(CC[C@]4([C@]2(CCC4)[H])C)[H])[H]</smiles> is 5alpha-Androstan-3,7-Dione. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(OC5OC(C(O)C(O)C5O)C)C=C4)CO</smiles> is Isorhamnetin 3-glucoside 4'-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1C(=CCCC(=CCCC(=CC[C@@](C1)(C(C)C)O)C)C)C</smiles> is A cembrane diterpenoid obtained by regio- and stereoselective hydration of the exocyclic double bond of cembrene C. It has the role of TRPV channel modulator. It has the role of antiprotozoal drug. It has the role of plant metabolite. Its functional parent is cembrene C. It is also related to or classified as tertiary alcohol . It is also related to or classified as macrocycle . It is also related to or classified as cembrane diterpenoid, olefinic compound.
The molecule <smiles>CC1=CC=C(C=C1)N(C(C2=CC=CS2)C(=O)NC3CCCCC3)C(=O)C(F)(F)F</smiles> is N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide. Its functional parent is alpha-amino acid. It is also related to or classified as secondary carboxamide . It is also related to or classified as tertiary carboxamide . It is also related to or classified as trifluoroacetamide, thiophenes.
The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)[C@H](CO)O)O)O)O)OP(=O)(O)OCCN)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)C(=O)O)O[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)N)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)O)[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H](CO1)N)O)O)O)(C(=O)O)O)[C@@H](CO)O)O)O</smiles> is an oligosaccharide derivative that is a dodecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 26 lipopolysaccharide (LPS) core region.
The molecule <smiles>COC1=C(C=CC(=C1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> is an O-acyl carbohydrate that is beta-D-glucose bearing a vanilloyl substituent at position 1. It derives from a vanillic acid and a 1-(3,4-dihydroxybenzoyl)-beta-D-glucopyranose.