mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1[C@H]([C@H]([C@@H]([C@H](O1)O[C@H]2[C@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O</smiles> is a flavanone glycoside that is (-)-epitaxifolin substituted by an alpha-D-arabinopyranosyl residue at position 3. It has a role as a metabolite. It is an alpha-D-arabinopyranoside, a member of 3'-hydroxyflavanones, a flavanone glycoside, a monosaccharide derivative, a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (-)-epitaxifolin and an alpha-D-arabinopyranose.
The molecule <smiles>O=C(O)/C=C/C=C/C=C/CCNC(=O)[C@H]([C@@H](O)CNC(=O)C/C=C(/C=C/C(O)CCCCCCC)\C)C</smiles> is Pseudotrienic acid B. 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]([C@H]([C@H]([C@H](C=O)O)O)O)O)O</smiles> is a D-allose in open-chain form. It is a D-allose and an aldehydo-allose. It is an enantiomer of an aldehydo-L-allose.
The molecule <smiles>COc1cc(cc(OC)c1OC)-c1cc(=O)c2c(O)cc([O-])cc2o1</smiles> is the conjugate base of 3',4',5'-O-trimethyltricetin arising from selective deprotonation of the 7-OH position; major species at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>C1[C@H]2[C@@H]([C@@H](N2C(=O)CN1C(=O)C3=CC=CC=C3F)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5</smiles> is (6R,7S,8R)-4-[(2-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-(2-phenylethynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>OP([O-])([O-])=S</smiles> is A phosphorus oxoanion obtained by selective deprotonation of two of the three phosphate OH groups of thiophosphoric acid. It is also related to or classified as phosphorus oxoanion, divalent inorganic anion.
The molecule <smiles>CN(C)CCO</smiles> is a tertiary amine that is ethanolamine having two N-methyl substituents. It has a role as a curing agent and a radical scavenger. It is a tertiary amine and a member of ethanolamines.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is A C-glycosylphytoceramide consisting of 1-O-(alpha-D-galactopyranosyl)-N-hexacosanylphytosphingosine with the anomeric oxygen replaced by a methylene group. It is also related to or classified as C-glycosylphytoceramide.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a D-galactosyl-N-acylsphingosine having a sulfo group at the 3-position on the galactose ring and tetracosanoyl as the N-acyl group. It is a galactosylceramide sulfate and a N-acyl-beta-D-galactosylsphingosine. It is a conjugate acid of a 1-(3-O-sulfo-beta-D-galactosyl)-N-tetracosanoylsphingosine(1-).
The molecule <smiles>O1C(OC2=C(C(OC)=C(C(O)=C2)CC(=O)C=3C(O)=CC(O)=C(O)C3)CC=C(C)C)C(O)C(O)C(O)C1C(O)=O</smiles> is 3,4,5-trihydroxy-6-[5-hydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)-4-[2-oxo-2-(2,4,5-trihydroxyphenyl)ethyl]phenoxy]oxane-2-carboxylic acid. It is also related to or classified as glycoside . It is also related to or classified as stilbenoid.
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C</smiles> is LSM-40930. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>N[C@H]([C@@H](O)[C@@H](O)[C@H](O)CO)C([O-])=O</smiles> is A galactosaminate that is the conjugate base of D-galactosaminic acid. It is also related to or classified as galactosaminate.
The molecule <smiles>COc1ccc(C=CC)cc1OC</smiles> is isomethyleugenol. It is also related to or classified as phenylpropanoid, dimethoxybenzene, olefinic compound.
The molecule <smiles>CC1=C(C(=C2C3=C1O[C@@H](C[C@@H]3O[C@@H]4[C@H]([C@@H]([C@H](O[C@H]4O2)CO)O)O)C5=CC=C(C=C5)OC)C)O</smiles> is an organic heterotetracyclic compound resulting from cyclocondensation of the 4- and 5-hydroxy groups of (2S,4S)-2-(4-methoxyphenyl)-6,8-dimethylchromane-4,5,7-triol across the 1- and 2-positions of 1,2-didehydro-D-glucose. A natural product found in Abacopteris penangiana. It has a role as a plant metabolite. It is a carbohydrate derivative, an organic heterotetracyclic compound and a polycyclic ether. It derives from a beta-D-glucose.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)NS(=O)(=O)O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O)OS(=O)(=O)O</smiles> is a glucosamine sulfate, a glycosylglucose derivative, a N-sulfoglucosamine and an amino disaccharide. It is a conjugate acid of a 3-D-glucuronosyl-N(2),6-disulfonato-beta-D-glucosamine(3-).
The molecule <smiles>O[C@@]1([C@@]2([C@]([C@]3([C@](CC2)([C@@]4(C([C@H](O)C3)=CC(=O)C=C4)C)[H])[H])(CC1)[H])C)C</smiles> is 6b-Hydroxymethandienone. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C(CC[NH3+])CC(=O)[O-]</smiles> is zwitterionic form of 5-aminopentanoic acid having an anionic carboxy group and a protonated amino group. It is a tautomer of a 5-aminopentanoic acid.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2c(O)cc(O)c3c2oc(-c2ccc(O)c(O)c2)c(O)c3=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A glycosyloxyflavone that is  gossypetin attached to a beta-D-glucopyranosyl residue at position 8 via a glycosidic linkage. It has the role of neuroprotective agent. It has the role of plant metabolite. Its functional parent is gossypetin.  It is also related to or classified as glycosyloxyflavone . It is also related to or classified as 7-hydroxyflavonol . It is also related to or classified as pentahydroxyflavone, monosaccharide derivative.
The molecule <smiles>O=C(C1C(CC(=CC1C2=C(O)C=C(C=C2O)/C=C/C=3C(O)=CC(O)=C(O)C3)C)C4=C(O)C=C(OC5OC(C(O)C(O)C5O)C(O)=O)C=C4)C6=C(O)C(=C(O)C=C6)CC=C(C)C</smiles> is 6-(4-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-{2,6-dihydroxy-4-[(E)-2-(2,4,5-trihydroxyphenyl)ethenyl]phenyl}-3-methylcyclohex-3-en-1-yl}-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as glycoside . It is also related to or classified as stilbenoid.
The molecule <smiles>CC(=O)CCC1=CC=C(C=C1)O</smiles> is a ketone that is 4-phenylbutan-2-one in which the phenyl ring is substituted at position 4 by a hydroxy group. It is found in a variety of fruits including raspberries, blackberries and cranberries, and is used in perfumery and cosmetics. It has a role as a flavouring agent, a fragrance, a metabolite, a hepatoprotective agent, a cosmetic and an androgen antagonist. It is a member of phenols and a methyl ketone.
The molecule <smiles>C1=CC=C2C(=C1)C=CC(=C2O)C(=O)O</smiles> is a naphthoic acid with the carboxy group at position 2 and carrying a hydroxy substituent at the 1-position. It is a xenobiotic metabolite produced by the biodegradation of phenanthrene by microorganisms. It has a role as a bacterial xenobiotic metabolite and a fungal xenobiotic metabolite. It is a naphthoic acid, a member of naphthols and a hydroxy monocarboxylic acid. It derives from a 2-naphthoic acid. It is a conjugate acid of a 1-hydroxy-2-naphthoate.
The molecule <smiles>C1CN=CN1</smiles> is an imidazoline compound having the double bond at the 2-position. It is also related to or classified as imidazolines.
The molecule <smiles>O[C@H]([C@@H](O)C([O-])=O)C(O)=O.O[C@H]([C@@H](O)C([O-])=O)C(O)=O.C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1</smiles> is the bitartrate salt of pentolinium. It has the role of antihypertensive agent. It is also related to or classified as tartrate salt.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)C(F)(F)F</smiles> is N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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(C(=O)NCCC(=O)NCCSC(=O)CC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of feruloylacetyl-CoA; major species at pH 7.3. It is a conjugate base of a feruloylacetyl-CoA.
The molecule <smiles>N[C@@H](CS\C(Cl)=C\Cl)C(O)=O</smiles> is an S-(1,2-dichlorovinyl)-L-cysteine in which the dichlorovinyl group has cis- (Z-) geometry. It is also related to or classified as S-(1,2-dichlorovinyl)-L-cysteine .
The molecule <smiles>COCC(=O)N1[C@H]([C@H]([C@H]1CO)C2=CC=CC=C2)CNC(=O)C3=CC=CC=N3</smiles> is N-[[(2R,3R,4S)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-2-azetidinyl]methyl]-2-pyridinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O)CO)CO)O)O</smiles> is a linear amino pentasaccharide consisting of a chain of three alpha-sialyl residues, a beta-D-galactosyl residue and a beta-D-glucose residue linked sequentially (2->8), (2->8), (2->3) and (1->4). It has a role as an epitope.
The molecule <smiles>C[C@]12CC[C@H]3C([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)C=O)O</smiles> is a 3beta-hydroxy steroid, a 5beta-hydroxy steroid, a 14beta-hydroxy steroid, a 19-oxo steroid and a steroid aldehyde. It derives from a 5beta-bufanolide.
The molecule <smiles>C1=C(C(=O)NC(=O)N1)F</smiles> is a nucleobase analogue that is uracil in which the hydrogen at position 5 is replaced by fluorine. It is an antineoplastic agent which acts as an antimetabolite - following conversion to the active deoxynucleotide, it inhibits DNA synthesis (by blocking the conversion of deoxyuridylic acid to thymidylic acid by the cellular enzyme thymidylate synthetase) and so slows tumour growth. It has a role as a xenobiotic, an environmental contaminant, a radiosensitizing agent, an antineoplastic agent, an immunosuppressive agent and an antimetabolite. It is a nucleobase analogue and an organofluorine compound. It derives from a uracil.
The molecule <smiles>C[C@H]1C[C@H]([C@@](O[C@@H]1[C@H]2C[C@@H]([C@@H](O2)[C@@]3(CC[C@@H](O3)[C@@]4(CC[C@@]5(O4)C[C@@H]([C@H]([C@H](O5)[C@@H](C)[C@@H]6[C@@H]([C@@H]([C@H]([C@@](O6)([C@H](C)C(=O)[O-])O)C)OC)C)C)O)C)C)C)(C)O)C.[Na+]</smiles> is an organic sodium salt that is the monosodium salt of mutalomycin. It has a role as an antimicrobial agent and an ionophore. It contains a mutalomycin(1-).
The molecule <smiles>[H][C@]12C[C@@H](OC(C)=O)[C@](C)([C@@]3(C)CCC(C)=C[C@@]3([H])O1)[C@@]21CO1</smiles> is A tetracyclic spiroepoxide which acts as an antifungal and protein synthesis inhibitor. It has the role of antineoplastic agent. It has the role of antifungal agent. It has the role of protein synthesis inhibitor. It is also related to or classified as epoxide . It is also related to or classified as organic heterotetracyclic compound.
The molecule <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-40941. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC=[N+]([O-])[O-]</smiles> is A nitrogen oxoanion arising from deprotonation of the hydroxy group of nitroethane. It is also related to or classified as nitrogen oxoanion.
The molecule <smiles>C1=CC=C2C(=C1)NC(=N2)N</smiles> is a member of the class of benzimidazoles that is benzimidazole in which the hydrogen at position 2 is replaced by an amino group. It has a role as a marine xenobiotic metabolite.
The molecule <smiles>[H+].C[C@@H]([C@H](C1=CC=CC=C1)O)NC.[Cl-]</smiles> is a hydrochloride that is the monohydrochloride salt of pseudoephedrine. It has a role as a plant metabolite. It contains a pseudoephedrine(1+).
The molecule <smiles>CN1CC[C@H]2CC[C@@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> is LSM-40903. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1C(O)=C(C(=O)[C@H]([C@@]1(OC)C)OC2=C(C(O)=CC(=C2)C)C)C</smiles> is Aculeatusquinone B. It is also related to or classified as xylene . It is also related to or classified as phenols .
The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(-c2ccccc2)c3=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A glycosyloxyisoflavone that is 7-hydroxyisoflavone attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. Its functional parent is 7-hydroxyisoflavone. It is also related to or classified as 7-hydroxyisoflavones 7-O-beta-D-glucoside .
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)OP(=O)(O)O[C@@H]3[C@H]([C@@H]([C@H](OC3O)CO)O)O)O)O)O</smiles> is a member of the class of agrocinopines that consists of sucrose and D-glucose units joined via a phosphodiester linkage between position 4(F) of sucrose and position 2 of glucose. It has a role as a plant metabolite. It derives from a sucrose and a D-glucopyranose.
The molecule <smiles>C1[C@H]2[C@H]([C@@H](O1)[C@@H]([C@@H](O2)O)O)O</smiles> is an anhydrohexose obtained by formation of a ring across the 3 and 6 positions of alpha-L-galactopyranose. It has a role as a marine metabolite. It is an anhydrohexose and a bridged compound. It derives from an alpha-L-galactose.
The molecule <smiles>[H][C@]1(OC(=O)C(=C1)[C@@H]1O[C@H]1C)[C@H](C)O</smiles> is A member of the class of butenolides that is furan-2(5H)-one substituted by (2S,3S)-3-methyloxiran-2-yl and (1S)-1-hydroxyethyl group at positions 3 and 5R, respectively. It is a secondary metabolite isolated from Aspergillus ochraceus that exhibits antifungal and antibacterial properties. It has the role of insect growth regulator. It has the role of mycotoxin. It has the role of antibacterial agent. It has the role of Aspergillus metabolite. It is also related to or classified as polyketide . It is also related to or classified as epoxide . It is also related to or classified as secondary alcohol . It is also related to or classified as butenolide . It is also related to or classified as antibiotic antifungal agent.
The molecule <smiles>CCC[N+](CCC)(CCC)CCC</smiles> is A quarternary ammonium cation with four propyl substituents around the central nitrogen. It is also related to or classified as quaternary ammonium ion .
The molecule <smiles>CC1=CC(C)=CC(OC2=NC=CC(C3=C(C4=CC=C(F)C=C4)N=CN3C5CCNCC5)=N2)=C1</smiles> is A piperidinylimidazole that is 1H-imidazole carrying a piperidin-4-yl group, 4-fluorophenyl group and a 2-(3,5-dimethylphenoxy)pyrimidin-4-yl group at positions 1, 4 and 5 respectively. It is a potent inhibitor of  p38alpha mitogen-activated protein kinase and BRD4. It has the role of bromodomain-containing protein 4 inhibitor. It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor.   It is also related to or classified as monofluorobenzenes . It is also related to or classified as aryloxypyrimidine, piperidinylimidazole.
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)N</smiles> is a tetrapeptide composed of L-alanine, L-leucine, and two L-aspartic acid units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-aspartic acid and a L-leucine.
The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4CCCCC4</smiles> is (6R,7R,8R)-4-[cyclohexyl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CS(=N)(=O)CC[C@H](N)C(O)=O</smiles> is A methionine sulfoximine in which the amino group has S-stereochemistry. It has the role of geroprotector. It has the role of EC 6.3.1.2 (glutamate--ammonia ligase) inhibitor. It is also related to or classified as methionine sulfoximine . It is also related to or classified as non-proteinogenic L-alpha-amino acid, L-methionine derivative.
The molecule <smiles>[H][C@@]1(C)O[C@@]1([H])C1=C[C@H](O)[C@@H](C)OC1=O</smiles> is A member of the class of 2-pyranones that is 5,6-dihydro-2H-pyran-2-one in which the hydrogens at positions 3, 5S and 6R are replaced by (2S,3S)-3-methyloxiran-2-yl, hydroxy and methyl groups, respectively. It is a fungal metabolite isolated from Aspergillus melleus and exhibits nematicidal, antibacterial and antifungal properties. It has the role of mycotoxin. It has the role of nematicide. It has the role of antibacterial agent. It has the role of Aspergillus metabolite. It is also related to or classified as polyketide . It is also related to or classified as epoxide . It is also related to or classified as secondary alcohol . It is also related to or classified as 2-pyranones, antibiotic antifungal agent.
The molecule <smiles>C1(=NC=CC(C2=C(C3=CC=C(F)C=C3)N=CN2C4CCNCC4)=N1)OC=5C=CC(=CC5)C=6C=CC=CC6</smiles> is A piperidinylimidazole that is 1H-imidazole carrying a piperidin-4-yl group, 4-fluorophenyl group and a 2-([biphenyl]-4-yloxy)pyrimidin-4-yl group at positions 1, 4 and 5 respectively. It is a potent inhibitor of p38alpha mitogen-activated protein kinase. It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor.    It is also related to or classified as monofluorobenzenes . It is also related to or classified as biphenyls, aryloxypyrimidine, piperidinylimidazole.
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[C@H]7CC[C@@H]([C@@H](O7)C)O)O)[NH+](C)C)O</smiles> is an anthracycline cation that is the conjugate acid of aclacinomycin N, obtained by protonation of the tertiary amino group. It is a conjugate acid of an aclacinomycin N and an aclacinomycin N zwitterion.
The molecule <smiles>C(CCCCCCCCCCO)CCCCC([O-])=O</smiles> is an omega-hydroxy-long-chain fatty acid anion that is the conjugate base of 16-hydroxyhexadecanoic acid (also known as 16-hydroxypalmitic acid or juniperic acid). It has the role of plant metabolite. Its functional parent is hexadecanoate. It is also related to or classified as omega-hydroxy-long-chain fatty acid anion .
The molecule <smiles>CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl</smiles> is an organic thiophosphate that is O,O-diethyl hydrogen phosphorothioate in which the hydrogen of the hydroxy group has been replaced by a 3,5,6-trichloropyridin-2-yl group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical, an EC 3.1.1.8 (cholinesterase) inhibitor, an environmental contaminant, a xenobiotic, an acaricide and an insecticide. It is an organic thiophosphate and a chloropyridine.
The molecule <smiles>CCOC1=NN2N=CC(C3=NC(=NC=C3)NC4=CC(=CC=C4)N5CCOCC5)=C2C=C1</smiles> is A pyrazolopyridazine that is pyrazolo[1,5-b]pyridazine substituted by a 2-[3-(morpholin-4-yl)anilino]pyrimidin-4-yl group at position 3 and an ethoxy group at position 6. It is also related to or classified as aromatic ether, aminopyrimidine, morpholines, pyrazolopyridazine, secondary amino compound, tertiary amino compound.
The molecule <smiles>CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O)C</smiles> is a ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 3 and 20 have been converted to the corresponding beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside and beta-D-xylopyranosyl-(1->6)-beta-D-glucopyranoside respectively, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite, an antioxidant, an antidepressant, a cardioprotective agent, a NMDA receptor antagonist and a neuroprotective agent. It is a 12beta-hydroxy steroid, a beta-D-glucoside, a disaccharide derivative, a ginsenoside and a tetracyclic triterpenoid. It derives from a hydride of a dammarane.
The molecule <smiles>[Br-].C[N+](C)(C)C</smiles> is the bromide salt of tetramethylammonium. It is also related to or classified as bromide salt, quaternary ammonium salt.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C(C(C)(C)OC)(O)O)/C)/C)/C)C</smiles> is a carotenoid ether that is spheroidene carrying two hydroxy groups, both at position 2. It is a carotenoid ether, a carotenol and a ketone hydrate. It derives from a spheroidene.
The molecule <smiles>CCOC=1C=CC=2N(N1)N=CC2C3=CC=NC(NC4=CC=CC=C4)=N3</smiles> is A pyrazolopyridazine that is pyrazolo[1,5-b]pyridazine which is substituted by a 2-anilinopyrimidin-4-yl group at position 3 and by an ethoxy group at position 6. It is also related to or classified as aromatic ether, aminopyrimidine, pyrazolopyridazine, substituted aniline.
The molecule <smiles>CC(=O)C1=CC(=C(C=C1)OC(=O)C)OC</smiles> is an acetate ester that is phenylacetate substituted by an acetyl group at position 4 and a methoxy group at position 2 respectively. It is a member of acetophenones, a monomethoxybenzene and a member of phenyl acetates.
The molecule <smiles>C[C@@H]1CCN2C=C(COC[C@H](NC1=O)CC3=CC=CC=C3)N=N2</smiles> is (4R,7R)-4-methyl-7-(phenylmethyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)CON=O</smiles> is isobutyl nitrite. Its functional parent is isobutanol. It is also related to or classified as nitrite esters.
The molecule <smiles>CN1CCN(CC1)C2=CC=C(NC3=NC=C4CC(C)(C)C5=C(N(C)N=C5C(NC)=O)C4=N3)C(C)=C2</smiles> is an organic heterotricyclic compound that is N,1,4,4-tetramethyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide substituted by a [2-methyl-4-(4-methylpiperazin-1-yl)phenyl]nitrilo group at position 8. It is also related to or classified as secondary carboxamide . It is also related to or classified as aminotoluene, organic heterotricyclic compound, N-methylpiperazine, secondary amino compound, tertiary amino compound.
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)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)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)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O</smiles> is a high-mannose oligosaccharide that is alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc in which the terminal (1->3)- and (1->6)-attached mannosyl groups have been gylcosylated at positions 2 and 3 respectively by 2-O-alpha-D-mannopyranosyl-alpha-D-mannopyranosyl groups. It is a high-mannose oligosaccharide and an amino nonasaccharide. It derives from an alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc.
The molecule <smiles>CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O</smiles> is A ten-membered synthetic oligopeptide comprising pyroglutamyl, histidyl, tryptophyl, seryl, tyrosyl, glycyl, leucyl, arginyl, prolyl and glycinamide residues joined in sequence. It has the role of gonadotropin releasing hormone agonist. It is also related to or classified as oligopeptide . It is also related to or classified as peptide hormone.