mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1=CC(=CC(=C1)C(=O)N2CC(=O)NC3=CC=CC=C32)C</smiles> is 4-[(3,5-dimethylphenyl)-oxomethyl]-1,3-dihydroquinoxalin-2-one. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
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)C(=O)C4=CC=CC=C4)O</smiles> is an acyl-CoA(4-) that is the tetraanion of phenylglyoxylyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a phenylglyoxylyl-CoA.
The molecule <smiles>CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)N(C)Cc1ccccc1</smiles> is A synthetic tetrapeptide composed of the non-natural Ac-Cha, Gpg, Tic and Nle-NMeBn residues coupled in sequence. It is also related to or classified as tetrapeptide .
The molecule <smiles>C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C.CS(=O)(=O)O</smiles> is the methanesulfonic acid salt of dihydroergotamine, a semisynthetic ergot alkaloid with weaker oxytocic and vasoconstrictor properties than ergotamine. Both the mesylate and the tartrate salts are used for the treatment of migraine and orthostatic hypotension. It has a role as a serotonergic agonist, a non-narcotic analgesic and a vasoconstrictor agent. It contains a dihydroergotamine.
The molecule <smiles>Cc1ccc(N(CC(O)=O)CC(O)=O)c(OCCOc2cc(ccc2N(CC(O)=O)CC(O)=O)-c2cc3ccc(cc3[nH]2)C(O)=O)c1</smiles> is Indo-1 dye. It has the role of fluorochrome. It is also related to or classified as indoles.
The molecule <smiles>S(S(O)(=O)=O)C[C@H](N)C(=O)N(C(=O)CC[C@H](N)C(O)=O)CC(O)=O</smiles> is glutathione sulfonate. It is also related to or classified as S-substituted glutathione . It is also related to or classified as tripeptide . It is also related to or classified as L-cysteine derivative.
The molecule <smiles>C1=C(C=C(C(=C1I)O)I)CC(=O)C(=O)O</smiles> is a derivative of pyruvic acid carrying a 3,5-diiodo-4-hydroxyphenyl group at the 3-position. It derives from a pyruvic acid. It is a conjugate acid of a (3,5-diiodo-4-oxidophenyl)pyruvate(2-).
The molecule <smiles>CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)NCc1ccccc1</smiles> is A synthetic tetrapeptide composed of the non-natural Ac-Cha, Gpg, Tic and Nle-NHCH2Ph residues coupled in sequence. It is also related to or classified as tetrapeptide .
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC[C@@H]3[C@H]([C@@H]([C@@H]([C@H](O3)OC[C@@H]4[C@H]([C@@H]([C@@H]([C@H](O4)O)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[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)CO)O)O)O)O)O)O</smiles> is a branched mannooligosaccharide comprised of nine alpha-D-mannose residues configured as shown in the diagram. It has a role as an epitope. It is a mannooligosaccharide and a nonasaccharide.
The molecule <smiles>CCCCCCCC/C=C\\CCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-tetradecenoyl-L-carnitine in which the acyl group is specified as (5Z)-tetradecenoyl. It has a role as a human metabolite. It derives from a cis-tetradec-5-enoic acid.
The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@H]([C@H](C(=O)CO)O)O)O)O</smiles> is a CDP-sugar having D-ribulose as the sugar component with the CDP moiety attached at position 5. It is a CDP-sugar and a secondary alpha-hydroxy ketone. It derives from a D-ribulose. It is a conjugate acid of a CDP-D-ribulose(2-).
The molecule <smiles>N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)N[C@@H](Cc1cc(I)c(O)c(I)c1)C(O)=O</smiles> is 3,5-Diiodotyrosyl-3,5-diiodotyrosine in which each tyrosine residue has L-configuration. It is also related to or classified as 3,5-diiodotyrosyl-3,5-diiodotyrosine .
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino heptasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the mannosyl group is substituted at position 3 by a beta-D-GlcNAc-(1->2)-[beta-D-GlcNAc-(1->6)]-alpha-D-Man group and the GlcNAc residue at the reducing end is substituted at position 6 by an alpha-L-Fuc residue. It is also related to or classified as glucosamine oligosaccharide, amino heptasaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCO</smiles> is a very long-chain primary fatty alcohol that is pentacosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has been identified in the roots of Rhodiola imbricata. It has a role as a plant metabolite. It derives from a hydride of a pentacosane.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=CC=C3C(F)(F)F)N=N2)[C@H](C)CO</smiles> is 1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea. 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]3[C@H]([C@@H]1CC[C@H]2O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O</smiles> is a steroid glucosiduronic acid that is 17alpha-estradiol having a single beta-D-glucuronic acid residue attached at position 3. It derives from a 17alpha-estradiol. It is a conjugate acid of a 17alpha-estradiol 3-glucosiduronate.
The molecule <smiles>CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)NCCc1ccccc1</smiles> is A synthetic tetrapeptide composed of the non-natural Ac-Cha, Gpg, Tic and Nle-NHCH2CH2Ph residues coupled in sequence. It is also related to or classified as tetrapeptide .
The molecule <smiles>CC(=O)N[C@@H](CCCC=O)C(=O)[O-]</smiles> is an N-acyl-L-alpha-amino acid anion resulting from deprotonation of the carboxy group of N-acetyl-L-2-aminoadipic semialdehyde; major species at pH 7.3. It is a conjugate base of a N-acetyl-L-2-aminoadipic acid semialdehyde.
The molecule <smiles>N#N</smiles> is an elemental molecule consisting of two trivalently-bonded nitrogen atoms. It has a role as a member of food packaging gas and a food propellant. It is a diatomic nitrogen, a gas molecular entity and an elemental molecule. It is a conjugate base of a diazynium.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=C(C=C(C=C3)OC)OC)[C@H](C)CO</smiles> is 3-(2,4-dimethoxyphenyl)-1-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)(C(=O)O)C(=O)O</smiles> is a dicarboxylic acid that is malonic acid in which both methylene hydrogens have been replaced by methyl groups. It has a role as a fatty acid synthesis inhibitor.
The molecule <smiles>NC(Cc1cc(I)c(O)c(I)c1)C(=O)NC(Cc1cc(I)c(O)c(I)c1)C(O)=O</smiles> is A dipeptide comprising tyrosine with a tyrosyl residue attached to the alpha-nitrogen and with each tyrosine residue being substituted at the 3- and 5-positions by iodine. Its functional parent is tyrosine. It is also related to or classified as organoiodine compound . It is also related to or classified as dipeptide .
The molecule <smiles>[95Mo]</smiles> is the stable isotope of molybdenum with relative atomic mass 94.905842, 15.9 atom percent natural abundance and nuclear spin 5/2. It is also related to or classified as molybdenum atom .
The molecule <smiles>CCC(C)COC(=O)C</smiles> is the acetate ester of 2-methylbutan-1-ol. It has a role as a metabolite and a Saccharomyces cerevisiae metabolite. It derives from a 2-methylbutan-1-ol.
The molecule <smiles>O([C@@H]1[C@H](O)[C@H](O[C@H]2[C@H](O)[C@H](O)C(O[C@@H]2CO)O)O[C@@H]([C@H]1O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO</smiles> is A mannotriose consisting of alpha-D-mannopyranose, beta-D-mannopyranose and D-mannopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is also related to or classified as mannotriose.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=CC(=C3)C(F)(F)F)[C@H](C)CO</smiles> is 1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O([C@@H]1[C@@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H](O[C@@H]([C@@H]1O)CO)O)[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A branched trisaccharide that is alpha-D-galactopyranose in which the hydroxy groups at positions 2 and 3 have been converted to the corresponding alpha-L-fucopyranosyl and alpha-D-galactopyranosyl derivatives, respectively. Its functional parent is alpha-L-fucose. Its functional parent is alpha-(1->3)-galactobiose. It is also related to or classified as trisaccharide.
The molecule <smiles>C(CC(C(=O)[O-])N)CNC(=O)N</smiles> is an alpha-amino acid anion that is the conjugate base of citrulline, obtained by deprotonation of the carboxy group. It is a conjugate base of a citrulline.
The molecule <smiles>C=1C(=CC=C(C1)O)C[C@@H](C(=O)N[C@H](C(O)=O)CC=2C=CC(=CC2)O)N</smiles> is tyrosyltyrosine in which each tyrosine residue has L-configuration. It has the role of Mycoplasma genitalium metabolite. It is also related to or classified as tyrosyltyrosine .
The molecule <smiles>[139La]</smiles> is the stable isotope of lanthanum with relative atomic mass 138.906348, 99.9 atom percent natural abundance and nuclear spin 7/2. It is also related to or classified as lanthanum atom .
The molecule <smiles>C(CC=O)CNCCCN</smiles> is the N-(3-aminopropyl) derivative of 4-aminobutanal. It is a primary aliphatic amine, a secondary aliphatic amine and an alpha-CH2-containing aldehyde. It is a conjugate base of a N-(3-ammoniopropyl)-4-ammoniobutanal.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O</smiles> is a mannopentaose comprised of alpha-D-mannose and beta-D-mannose residues linked (1->6), to the alpha-D-mannose residue of which are linked (1->3) and (1->6) two further alpha-D-mannose residues, while to the beta-D-mannose residue is (1->3)-linked a fourth alpha-D-mannose. It has a role as an epitope.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2R)-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]-4-methoxybenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O</smiles> is an anthocyanin cation that is the 3-O-beta-D-glucoside of peonidin (methylcyanidin). It has a role as an antioxidant and a plant metabolite. It is an anthocyanin cation, a beta-D-glucoside and a monosaccharide derivative. It derives from a peonidin. It is a conjugate acid of a peonidin 3-O-beta-D-glucoside betaine.
The molecule <smiles>CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)NCCc1ccccc1</smiles> is A synthetic tetrapeptide comprising Ac-Cha, Arg, Tic and  Nle-NHCH2CH2Ph residues coupled in sequence. It is also related to or classified as tetrapeptide .
The molecule <smiles>C=1C2=C(C=CC1)C=C(C(=C2)C(N/N=C/C=3C=C(C(=CC3)O)O)=O)O</smiles> is A carbohydrazide resulting from the formal condensation of the hydrazone moiety of 3,4-dihydroxybenzaldehyde hydrazone with the carboxy group of 3-hydroxy-2-naphthoic acid. It is a cell-permeable, reversible noncompetitive inhibitor of the GTPase activity of dynamin 1 and 2 and Drp1 (mitochondrial), while exhibiting no significant effect against two other small GTPases, MxA and Cdc42. It has the role of EC 3.6.5.5 (dynamin GTPase) inhibitor. Its functional parent is 3-Hydroxy-2-naphthoate.  It is also related to or classified as catechols . It is also related to or classified as hydrazide . It is also related to or classified as hydrazone . It is also related to or classified as naphthols.
The molecule <smiles>C1=CC=C(C=C1)/C(=N/O)/N</smiles> is a member of the class of amidoximes obtained by formal condensation of the carbonyl group of benzamide with hydroxylamine. It has a role as a genotoxin, a bacterial metabolite and a mammalian metabolite. It derives from a benzamide.
The molecule <smiles>C1=CC(=CC=C1OC2=C3C(=CC(=CC3=NC=C2)Cl)Cl)F</smiles> is a member of the class of quinolines carrying two chloro substituents at positions 5 and 7 together with a 4-fluorophenoxy substituent at position 4. A fungicide used mainly to control powdery mildew in cereals. It has a role as an antifungal agrochemical. It is an aromatic ether, a member of quinolines, an organochlorine compound and a member of monofluorobenzenes.
The molecule <smiles>O([C@H]1[C@H](O)C(O[C@@H](OC2=C(OC=3C(C2=O)=C(O)C=C(OC)C3)C4=CC(O)=C(O)C=C4)C1O)CO)[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO</smiles> is Rhamnetin 3-laminaribioside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(CO)O</smiles> is a 1-monoglyceride where the acyl group is oleoyl. It has a role as a plant metabolite. It is a 1-acylglycerol 18:1 and a monooleoylglycerol. It derives from an oleic acid.
The molecule <smiles>COC(=O)C1=CC=CC=C1N</smiles> is a benzoate ester that is the methyl ester of anthranilic acid. It has a role as a metabolite and a flavouring agent. It derives from an anthranilic acid.
The molecule <smiles>CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\\C)/CCC(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O</smiles> is a carboxylic ester resulting from the formal condensation of the carboxylic acid group of mycophenolic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It is a beta-D-glucosiduronic acid, a gamma-lactone, a member of phenols and a carboxylic ester. It derives from a mycophenolic acid and a beta-D-glucuronic acid. It is a conjugate acid of a mycophenolic acid O-acyl-glucuronide(1-).
The molecule <smiles>CC(C)NC(=O)N1CC2(C1)[C@@H]([C@H](N2C(=O)C3=CC=CC=N3)CO)C4=CC=CC=C4</smiles> is (2S,3R)-2-(hydroxymethyl)-1-[oxo(2-pyridinyl)methyl]-3-phenyl-N-propan-2-yl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C(N)COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1O</smiles> is 7''-O-phosphohygromycin B.   It is also related to or classified as ortho ester . It is also related to or classified as hygromycin, aminoglycoside phosphate.
The molecule <smiles>CC(=O)N[C@@H](CCC(=O)OP(=O)(O)O)C(=O)O</smiles> is a L-glutamic acid derivative. It has a role as an Escherichia coli metabolite. It derives from a L-gamma-glutamyl phosphate. It is a conjugate acid of a N-acetyl-L-gamma-glutamyl phosphate(3-).
The molecule <smiles>C(CCCC/C=C/C(=O)NCC(=O)O)CCCCC=C(Br)Br</smiles> is an enamide obtained by the formal condensation of the amino group of glycine with the carboxy group of 14,14-dibromotetradeca-2,13-dienoic acid (the 2E stereoisomer). It is isolated from the marine sponge Siliquariaspongia sp. and exhibits antibacterial properties. It has a role as a metabolite and an antibacterial agent. It is a monocarboxylic acid, an enamide, an organobromine compound, a N-acylglycine and a fatty amide.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)COP(=O)(O)OCC(CO)O</smiles> is a phosphatidylglycerol (18:3/16:0) in which the 1- and 2-acyl groups are specified as alpha-linolenoyl and hexadecanoyl respectoively. It has a role as a Brassica napus metabolite. It derives from an alpha-linolenic acid and a hexadecanoic acid.
The molecule <smiles>O1[C@@H]([C@H](O)[C@@H](O)[C@H](O)[C@@H]1O)CO</smiles> is A D-idopyranose in which the carbon bearing the anomeric hydroxy group has beta configuration. It is also related to or classified as D-idopyranose .
The molecule <smiles>O([C@H]1[C@H]([C@]2([C@@]([C@@]3([C@](CC2)([C@@]4(C(=C[C@@H]3O)C([C@H](O[C@@H]5OC[C@@H](O)[C@H](O)C5O)CC4)(C)C)[H])C)[H])(C1)C)C)C(CCC=C(C)C)C)[C@@H]6O[C@H]([C@@H](OC(=O)C)[C@H](O)[C@@H]6O)CO</smiles> is Hebevinoside XII.  It is also related to or classified as glycoside . It is also related to or classified as cucurbitacin.
The molecule <smiles>CN(C)C(=S)SSC(=S)N(C)C</smiles> is an organic disulfide that results from the formal oxidative dimerisation of N,N-dimethyldithiocarbamic acid. It is widely used as a fungicidal seed treatment. It has a role as an antibacterial drug, an antiseptic drug and an antifungal agrochemical. It contains a dimethyldithiocarbamate. It derives from a dimethyldithiocarbamic acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)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)CO)O[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)NC(=O)C)O)O)NC(=O)C)O)O</smiles> is a linear amino pentasaccharide comprising three N-acetyl-beta-D-glucosamine residues, connected via beta-D-galactose residues in (1->3), (1->4), (1->3) and (1->3) linkages respectively. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CN(C[C@H]1[C@@H]([C@@H](N1C(=O)CC2=CN=CC=C2)CO)C3=CC=CC=C3)C(=O)COC</smiles> is N-[[(2R,3S,4R)-4-(hydroxymethyl)-1-[1-oxo-2-(3-pyridinyl)ethyl]-3-phenyl-2-azetidinyl]methyl]-2-methoxy-N-methylacetamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(N)C(N)CCCCCC([O-])=O</smiles> is 7,8-diaminononanoate. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is nonanoate. It is also related to or classified as amino-acid anion.
The molecule <smiles>C1COCC(=O)N1C2=CC=C(C=C2)N3C[C@@H](OC3=O)CNC(=O)C4=CC=C(S4)Cl</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-chlorothiophene-2-carboxylic acid with the amino group of 4-{4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl}morpholin-3-one. An anticoagulant used for prophylaxis of venous thromboembolism in patients with knee or hip replacement surgery. It has a role as an anticoagulant and an EC 3.4.21.6 (coagulation factor Xa) inhibitor. It is a member of thiophenes, an organochlorine compound, an oxazolidinone, a member of morpholines, a lactam, an aromatic amide and a monocarboxylic acid amide.
The molecule <smiles>OCCCc1cccc(c1)C(F)(F)F</smiles> is an organofluorine compound that is 3-phenylpropan-1-ol bearing a trifluoromethyl group at position 3 on the phenyl ring. It is also related to or classified as propan-1-ols . It is also related to or classified as organofluorine compound .
The molecule <smiles>[Na+].[H][C@@]12CC[C@](O)(C(=O)COC(=O)CCC([O-])=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is the organic sodium salt of prednisolone succinate. It has the role of anti-inflammatory drug. It is also related to or classified as organic sodium salt.
The molecule <smiles>C1=CC2=C(C=C1Cl)NC=C2C[C@H](C(=O)[O-])[NH3+]</smiles> is an alpha-amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of 6-chloro-D-tryptophan; major species at pH 7.3. It is a tautomer of a 6-chloro-D-tryptophan.
The molecule <smiles>C1=CC(=CC=C1/C=C\\C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)O)O)O)O</smiles> is an anthocyanin cation that is cyanidin substituted at position 3 by a 6-O-(Z-4 coumaryl)-beta-D-glucosyl residue. It is a beta-D-glucoside, an anthocyanin cation, a cinnamate ester, a polyphenol and a monosaccharide derivative. It derives from a cyanidin cation and a cis-4-coumaric acid.
The molecule <smiles>C=1C(=CC=C2C1OC(=CC2=O)C3=CC(=C(C=C3)O)O)[O-]</smiles> is major species at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>OC1C=Cc2c(O)cc(nc2C1O)C(O)=O</smiles> is the 7,8-dihydro-7,8-dihydroxy derivative of kynurenic acid. Its functional parent is kynurenic acid. It is a conjugate acid of 7,8-dihydro-7,8-dihydroxykynurenate. It is also related to or classified as quinolinemonocarboxylic acid.
The molecule <smiles>CC(=CCOC(C)(C)[C@@H]1[C@H]([C@@H]2[C@@]3(O2)[C@@H](O1)CC[C@]4([C@]3(CC[C@@H]5[C@@]4(C6=C(C5)C7=CC=CC=C7N6)C)O)C)O)C</smiles> is an organic heteroheptacyclic compound isolated from Albophoma yamanashiensis and has been shown to exhibit inhibitory activity against acyl-CoA:cholesterol acyltransferase. It has a role as a metabolite and an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor. It is an organic heteroheptacyclic compound, an epoxide, an organonitrogen heterocyclic compound, a secondary amino compound, a secondary alcohol and a tertiary alcohol.
The molecule <smiles>CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=CC(=C3O)O)O</smiles> is a tetrahydroxyanthraquinone that is that is 3,5,6,8-tetrahydroxy-9,10-anthraquinone substituted by methyl and carboxy groups at positions 1 and 2 respectively. It is a natural dye isolated from the insect species Kermes ilices. It has a role as an animal metabolite and a dye. It is a tetrahydroxyanthraquinone and a monocarboxylic acid. It is a conjugate acid of a kermesate.
The molecule <smiles>NC[C@@H]1CC[C@@H](N)[C@H](O1)O[C@@H]1[C@@H](N)C[C@@H](N)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@H]1O</smiles> is A kanamycin that is kanamycin B lacking the 3- and 4-hydroxy groups on the 2,6-diaminosugar ring. It has the role of antibacterial agent. It has the role of protein synthesis inhibitor. Its functional parent is kanamycin B. It is also related to or classified as kanamycins.
The molecule <smiles>[O-]C(=O)CCCCC=O</smiles> is A straight-chain fatty acid anion and the conjugate base of 6-oxohexanoic acid, formed by deprotonation of the carboxylic acid group. Its functional parent is hexanoate.    It is also related to or classified as omega-oxo fatty acid anion . It is also related to or classified as 6-oxo monocarboxylic acid anion, straight-chain fatty acid anion, aldehydic acid anion.
The molecule <smiles>C1=C(NC=N1)CO</smiles> is a member of the class of imidazoles that is 1H-imidazole substituted by a hydroxymethyl group at position 4. It is a primary alcohol and a member of imidazoles.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC[C@H](CO)O</smiles> is a 1-acyl-sn-glycerol where arachidonoyl forms the 1-acyl group. It is a 1-acyl-sn-glycerol and a 1-arachidonoylglycerol. It is an enantiomer of a 3-arachidonoyl-sn-glycerol.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)O</smiles> is a 1-acyl-sn-glycerophosphoserine in which the acyl group is specified as stearoyl (octadecanoyl). It derives from an octadecanoic acid. It is a conjugate acid of a 1-stearoyl-sn-glycero-3-phosphoserine(1-).
The molecule <smiles>C1C(=O)[C@H]([C@H]([C@@H]([C@@]1(COP(=O)([O-])[O-])O)O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 2-epi-5-epi-valiolone 7-phosphate; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 2-epi-5-epi-valiolone 7-phosphate.