mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>OCC1=CC(=O)C2=C(O)C3=C(C=C2O1)C(=C(O)C=C3O)C1=C2C=C3OC(CO)=CC(=O)C3=C(O)C2=C(O)C=C1O</smiles> is A binaphthopyran resulting from the formal oxidative coupling at position 9 of two molecules of 5,6,8-trihydroxy-2-(hydroxymethyl)-4H-naphtho[2,3-b]pyran-4-one. It has the role of mycotoxin. It is also related to or classified as binaphthopyran, naphtho-gamma-pyrone, benzochromenone.
The molecule <smiles>CCC1=C(NC(=C1C)CC2C(=C(C(=O)N2)C)C=C)CC3=C(C4=C(N3)/C(=C\\5/[C@H]([C@@H]([C@H]([NH2+]5)C(=O)[O-])C)CCC(=O)[O-])/CC4=O)C</smiles> is the linear tetrapyrrole anion that is dinoflagellate luciferin protonated to pH 7.3. It is a conjugate base of a dinoflagellate luciferin. It is a conjugate acid of a dinoflagellate luciferin(2-).
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCCC(=O)OC[C@H](COP(=O)([O-])[O-])O</smiles> is a 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of gamma-linolenoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-(gamma-linolenoyl)-sn-glycero-3-phosphate.
The molecule <smiles>O=C1OC2(c3ccccc3Oc3ccccc23)c2ccccc12</smiles> is fluoran. It is also related to or classified as oxaspiro compound, 2-benzofurans, xanthenes.
The molecule <smiles>C1=CC=C(C=C1)CC2=C(C(=O)OC2O)C3=CC=CC=C3</smiles> is a butenolide that is furan-2(5H)-one which is substituted by a phenyl group at position 3, a benzyl group at position 4, and a hydroxy group at position 5 (the (-)-enantiomer). A secondary metabolite obtained from Aspergillus nidulans. It has a role as an Aspergillus metabolite. It is a butenolide and a cyclic acetal.
The molecule <smiles>C[C@H]1[C@H](C[C@@H]2C[C@@H](N=C3N2[C@@H]1CN3)[C@H](C4=CC(=O)NC(=O)N4)O)OS(=O)(=O)O</smiles> is a triazaacenaphthylene that is 2,2a,3,4,5,5a,6,7-octahydro-1H-1,8,8b-triazaacenaphthylene which is substituted at positions 3, 4, and 7 by methyl, sulfooxy, and (2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)(hydroxy)methyl groups, respectively (the 2aS,3R,4S,5aS,7R stereoisomer in which the carbon bearing the hydroxy group has R configuration). It is a cyanotoxin produced by several species of freshwater cyanobacteria, such as Aphanizomenon ovalisporum. It has a role as a cyanotoxin, a protein synthesis inhibitor, a hepatotoxic agent and a genotoxin. It is a member of cylindrospermopsins, a triazaacenaphthylene, an alkaloid, a pyrimidone, a secondary alcohol and an organic sulfate. It is a tautomer of a cylindrospermopsin zwitterion.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO</smiles> is N-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as pyrazines.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCCCC/C=C\\CCCCCC</smiles> is an alpha-D-Glc-(1->3')-1,2-diacylglycerol in which the acyl groups at positions 1 and 2 are palmitoyl (hexadecanoyl) and cis-vaccenoyl [(11Z)-octadec-11-enoyl] respectively. Found in Streptococcus pneumoniae. It has a role as a Streptococcus pneumoniae metabolite.
The molecule <smiles>CC1OC(=O)C[C@@]2(C)[C@H](CCC(O)=O)C3=CC4=[N+]5C(=Cc6c(CC(O)=O)c(CCC(O)=O)c7CC8=[N+]9C(=C(CC(O)=O)[C@@]8(C)CCC(O)=O)C12N3[Co--]59n67)[C@@H](CCC(O)=O)[C@]4(C)CC(O)=O</smiles> is cobalt-precorrin-4. Its functional parent is precorrin-4. It is a conjugate acid of cobalt-precorrin-4(7-). It is also related to or classified as cobalt corrinoid.
The molecule <smiles>C1CC(=O)NC(=O)C1N</smiles> is a dicarboximide that is piperidine-2,6-dione substituted at position 3 by an amino group. It is a dicarboximide, a member of piperidones and a primary amino compound. It derives from a piperidine-2,6-dione. It is a conjugate base of a pyroglutamine(1+).
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4CCCCC4)[C@H](C)CO</smiles> is N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1C(C2=CC(=C(C=C2N1)O)O)O</smiles> is a member of the class of indoles that is indoline with hydroxy substituents at positions 3,5 and 6. It is a member of indoles and a member of catechols. It derives from a hydride of an indoline.
The molecule <smiles>CC1=CC(=O)C2=C(O)C3=C(C=C2O1)C(=C(O)C=C3O)C1=C2C=C3OC(CO)=CC(=O)C3=C(O)C2=C(O)C=C1O</smiles> is A binaphthopyran resulting from the formal oxidative coupling at positions 9 of molecules of 5,6,8-trihydroxy-2-methyl-4H-benzo[g]chromen-4-one and 5,6,8-trihydroxy-2-(hydroxymethyl)-4H-benzo[g]chromen-4-one. It has the role of mycotoxin. It is also related to or classified as binaphthopyran, naphtho-gamma-pyrone, benzochromenone.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=C(C=C3)OC)N=N2)[C@@H](C)CO</smiles> is (8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-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[N+](C)(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C.[Cl-].[Br-]</smiles> is an iminium salt composed of [4-([4-(dimethylamino)phenyl]{4-[ethyl(dimethyl)azaniumyl]phenyl}methylidene)cyclohexa-2,5-dien-1-ylidene](dimethyl)ammonium, bromide and chloride ions in a 1:1:1 ratio. A histological dye used to demonstrate nucleic acids by the Unna-Pappenheim stain, in conjunction with Pyronin Y. It has a role as a fluorochrome and a histological dye. It is an organic chloride salt, a quaternary ammonium salt, an iminium salt and an organic bromide salt. It contains an ethyl green(1+).
The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(C[C@@H](OC(C)=O)[C@@]4(C)[C@@]3([H])CC=C3C(=O)O[C@@H](O)[C@]43[H])[C@@]1(C)CCCC2(C)C</smiles> is the 12-epimer of scalarin, a metabolite of marine sponges of the genus Spongia. It has the role of animal metabolite. It is also related to or classified as scalarane sesterterpenoid.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenol diphosphate compound having eighteen prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.
The molecule <smiles>CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O)C</smiles> is a tetracyclic triterpenoid that is (20S)-protopanaxadiol which is substituted by beta-D-glucoside at the 6alpha position. It has a role as a plant metabolite. It is a beta-D-glucoside, a 12beta-hydroxy steroid, a tetracyclic triterpenoid, a ginsenoside, a 3beta-hydroxy steroid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane.
The molecule <smiles>C(C(CO)O[C@@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O</smiles> is A galactosylglycerol in which an alpha-D-galactosyl residue is attartched to position 2 of glycerol via a glycosidic bond.  It is also related to or classified as alpha-D-galactoside . It is also related to or classified as galactosylglycerol, monosaccharide derivative.
The molecule <smiles>C[C@@]1(CC[C@H]2C(=CC[C@@H]3[C@@]2(CCC[C@]3(C)C(=O)O)C)C1)CCO</smiles> is a diterpenoid that is isopimar-7-ene substituted by a carboxy group at position 19 and a hydroxy group at position 16. It has been isolated from the fungus, Xylaria species. It has a role as a fungal metabolite. It is a diterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an isopimarane.
The molecule <smiles>c1ccc(cc1)-c1ccc2ccccc2[o+]1</smiles> is A member of the class of chromenyliums that is chromenylium with a phenyl substituent at position 2. Its functional parent is chromenylium. It is also related to or classified as chromenyliums.
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO</smiles> is N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCOC1=CC=C(C=C1)C(C)(C)COCC2=CC(=CC=C2)OC3=CC=CC=C3</smiles> is an aromatic ether that is the 3-phenoxybenzyl ether of 2-(4-ethoxyphenyl)-2-methylpropan-1-ol. It has a role as a pyrethroid ether insecticide. It derives from a 2-(4-ethoxyphenyl)-2-methylpropan-1-ol.
The molecule <smiles>CCCCCCCCCCCCCCCCOC(=O)C</smiles> is an acetate ester derived from hexadecan-1-ol (palmityl alcohol); used as an emollient, masking agent and skin conditioner; pheromone constituent present in various species of mouse, arachnid and insect. It has a role as a cosmetic, a pheromone and an epitope. It derives from a hexadecan-1-ol.
The molecule <smiles>O[C@H](CC(=O)C(O)=O)C(O)=O</smiles> is A 4-hydroxy-2-oxoglutaric acid having D-configuration. It is a conjugate acid of D-4-hydroxy-2-oxoglutarate(2-). It is also related to or classified as 4-hydroxy-2-oxoglutaric acid .
The molecule <smiles>OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(OC2=C(O)C=CC(=C2)C2=CC(=O)C3=C(O)C=C(O)C=C3O2)C=C1</smiles> is A biflavonoid with an ether linkage between the B-rings of the apigenin and luteolin subunits. It has been isolated from several members of the Ochnaceae plant family. It has the role of antibacterial agent. It has the role of leukotriene antagonist. It has the role of EC 3.1.1.4 (phospholipase A2) inhibitor. It has the role of antiatherogenic agent. It has the role of anti-inflammatory agent. It has the role of plant metabolite. Its functional parent is luteolin. Its functional parent is apigenin. It is also related to or classified as hydroxyflavone, aromatic ether, biflavonoid.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)CCCN(C)C)[C@@H](C)CO</smiles> is 4-(dimethylamino)-N-[[(8R,9S)-6-[(2S)-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]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[199Tl]</smiles> is the radioactive isotope of thallium with relative atomic mass 198.9698 and half-life of 7.42 hours. It is also related to or classified as thallium atom .
The molecule <smiles>N(S(O)(=O)=O)[C@@H]1[C@@H](O)[C@H](O[C@@H]2OC(=C(O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@H](O[C@H]1O)COS(O)(=O)=O</smiles> is an oligosaccharide sulfate that is Delta(4)-beta-D-GlcpA2S-(1->4)-beta-D-GlcpNS in which the hydroxy group at position 6 of the 2-sulfoamino-beta-D-glucopyranose moiety has been converted into the corresponding sulfamic acid derivative. It is also related to or classified as monocarboxylic acid, sulfamic acids, oligosaccharide sulfate, disaccharide derivative.
The molecule <smiles>C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@]19CC[C@@](O9)(C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a steroid saponin obtained from grain and leaves of oats (Avena sativa) that is nuatigenin in which the hydroxy group at position 26 is converted into its beta-D-glucoside and in which the hydroxy group at position 3 is converted into its methyl alpha-L-rhamnopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranoside derivative. It has a role as a metabolite. It is a beta-D-glucoside, a hexacyclic triterpenoid, a spiroketal, a steroid saponin and a trisaccharide derivative. It derives from a nuatigenin.
The molecule <smiles>CCCCNC(=O)[C@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)[O-])NC(=O)[C@@H](C2=CC=C(C=C2)O)N</smiles> is a thiazolidinemonocarboxylate formed by proton loss from the carboxy group of amoxicilloyl-butylamine. It is a conjugate base of an amoxicilloyl-butylamine.
The molecule <smiles>CC(C(=O)N1C2=CC=CC=C2SC3=CC=CC=C31)[N+]4(CCCC4)C.[Br-]</smiles> is an organic bromide salt of propyromazine. It is a muscarinic antagonist which has antispasmodic potential. It has a role as a muscarinic antagonist and an antispasmodic drug. It is a quaternary ammonium salt and an organic bromide salt. It contains a propyromazine.
The molecule <smiles>O([C@@H]([C@H](O[C@@H]1O[C@H]([C@@H](O)[C@@H](O)[C@@H]1O)C)[C@@H](O)CO)[C@H](O)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosyl alditol that is D-glucitol in which the hydroxy groups at positions 3 and 4 have been converted to the corresponding 6-deoxy-alpha-L-galactopyranoside (also known as alpha-L-fucoside) and beta-D-galactopyranoside, respectively. Its functional parent is D-glucitol. It is also related to or classified as galactoside . It is also related to or classified as glycosyl alditol.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (13Z,16Z)-docosadienoyl and linoleoyl respectively. It has a role as a human metabolite. It derives from a (13Z,16Z)-docosadienoic acid and a linoleic acid.
The molecule <smiles>CC(=CCC/C(=C/CC1=C(C(=C(C=C1O)O)C(=O)C2=CC=CC=C2)O)/C)C</smiles> is a member of the class of benzophenones that is benzophenone substituted by a geranyl group at position 3 and hydroxy groups at positions 2, 4 and 6 respectively. Isolated from Leontonyx and Garcinia vieillardii, it exhibits a significant antileishmanial activity. It has a role as a metabolite and an antileishmanial agent. It is a member of benzophenones and a polyphenol.
The molecule <smiles>[H]C12CC(C)(C)CCC1(CCC1(C)C2=CCC2([H])C3(C)CCC(OC4OCC(O)C(O)C4O)C(C)(CO)C3([H])CCC12C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O</smiles> is A triterpenoid saponin that is hederagenin attached to a alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage and a 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl residue at position 28 via an ester linkage. It is the active ingredient found in the traditional Chinese herb Radix Dipsaci. It has the role of antineoplastic agent. It has the role of antilipemic drug. It has the role of bone density conservation agent. It has the role of neuroprotective agent. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It has the role of plant metabolite. Its functional parent is hederagenin.  It is also related to or classified as carboxylic ester . It is also related to or classified as pentacyclic triterpenoid, triterpenoid saponin, trisaccharide derivative.
The molecule <smiles>CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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</smiles> is an oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-oxolauroic acid. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. Its functional parent is lauroyl-CoA. Its functional parent is 3-oxolauric acid. It is a conjugate acid of 3-oxolauroyl-CoA(4-). It is also related to or classified as 3-oxo-fatty acyl-CoA .
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)C)N=N2)[C@H](C)CO</smiles> is N-[[(8S,9S)-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]-N,3-dimethylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCC(=O)CC[C@H]1[C@@H](C[C@@H]([C@@H]1CCCCCCC(=O)O)O)O</smiles> is a prostaglandin Falpha obtained by formal oxidation of the 15-hydroxy group and hydrogenation of the 13,14-double bond of prostaglandin F1alpha. It is a prostaglandins Falpha, a ketone and a diol. It derives from a prostaglandin F1alpha. It is a conjugate acid of a 13,14-dihydro-15-keto-PGF1alpha(1-).
The molecule <smiles>CC(C(=O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O)C)O)CO)NC(=O)C</smiles> is an amino disaccharide consisting of N-acetyl-beta-D-glucosamine, substituted on O-3 with a 1-carboxyethyl group and linked (1->4) to a second N-acetyl-beta-D-glucosamine residue. It is a glucosamine oligosaccharide and an amino disaccharide.
The molecule <smiles>C[N+]1=CC=CC=C1/C=C/C2=CC=C(C=C2)N(C)C.[I-]</smiles> is a pyridinium salt, a tertiary amine and an organic iodide salt. It has a role as a fluorochrome. It contains a 2-[4-(dimethylamino)styryl]-1-methylpyridinium.
The molecule <smiles>CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F.O</smiles> is a hydrate that is the monohydrate form of anhydrous regorafenib. Used for for the treatment of metastatic colorectal cancer in patients who have previously received chemotherapy, anti-EGFR or anti-VEGF therapy. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor and a hepatotoxic agent. It contains a regorafenib.
The molecule <smiles>C1(=NC=NC=2N(C=NC12)[C@@H]3O[C@@H]([C@H]([C@H]3O)O)CO)NC(N[C@H](C([O-])=O)[C@@H](C)O)=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of N-[(9-beta-D-ribofuranosylpurin-6-yl)carbamoyl]threonine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4CCCCC4)[C@@H](C)CO</smiles> is N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[C@@H]1(O)[C@H](O)[C@H]([C@H](O[C@@H]2[C@H](C(O[C@@H]([C@H]2O)CO)O)NC(C)=O)O[C@@H]1CO)O[C@@H]3O[C@H]([C@H](C[C@@H]3O)O)C</smiles> is an amino trisaccharide which has an N-acetyl-D-glucosamine unit at the reducing end with an alpha-L-colitosyl-(1->2)-beta-D-galactosyl group attached at the 3-position. It is also related to or classified as glucosamine oligosaccharide, amino trisaccharide, deoxy oligosaccharide derivative.
The molecule <smiles>C1CC1COC2=C(C=CC(=C2)C(=O)NC3=C(C=NC=C3Cl)Cl)OC(F)F</smiles> is a benzamide obtained by formal condensation of the carboxy group of 3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoic acid with the amino group of 3,5-dichloropyridin-4-amine. Used for treatment of bronchial asthma and chronic obstructive pulmonary disease. It has a role as a phosphodiesterase IV inhibitor and an anti-asthmatic drug. It is a member of benzamides, a chloropyridine, an aromatic ether, an organofluorine compound and a member of cyclopropanes.
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(CS(=O)(=O)[O-])=O)[O-])[C@@H](O)[C@H]3O</smiles> is major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C(C[C@@H](C(=O)O)N)[C@H](CN)O</smiles> is a 5-hydroxylysine consisting of L-lysine having an (R)-hydroxy group at the 5-position. It has a role as a human metabolite. It is a 5-hydroxylysine and a hydroxy-L-lysine. It is a conjugate base of an erythro-5-hydroxy-L-lysinium(1+).
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COP(=O)(OCC(O)COP(=O)(OC[C@H](OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)O)O</smiles> is a cardiolipin in which all four phosphatidyl acyl groups are specified as linoleoyl. It derives from a linoleic acid. It is a conjugate acid of a tetralinoleoyl cardiolipin(2-).
The molecule <smiles>[H][C@@]12CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)C=CC[C@@]21[H]</smiles> is A steroid comprising androstane having a C=C double bond at the 16(17)-position. It is also related to or classified as steroid .
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]2OC3=C(C(=C4C(=C3)C(=O)C5=C(C4=O)C=CC(=C5)O)O)C)COC(=O)C)O)O)O)O)O</smiles> is a disaccharide derivative that is 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone attached to a (6'-O-acetyl)-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the roots of Rubia yunnanensis. It has a role as an antineoplastic agent and a plant metabolite. It is a dihydroxyanthraquinone, a disaccharide derivative and an acetate ester. It derives from a 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone.
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@H](C)CO</smiles> is N-[(2R,3S)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>COC(=O)CCC(=O)C[NH3+].[Cl-]</smiles> is the hydrochloride salt of methyl 5-aminolevulinate. A prodrug, it is metabolised to protoporphyrin IX, a photosensitizer, and is used in the photodynamic treatment of non-melanoma skin cancer (including basal cell carcinoma). Topical application results in an accumulation of protoporphyrin IX in the skin lesions to which the cream has been applied. Subsequent illumination with red light results in the generation of toxic singlet oxygen that destroys cell membranes and thereby kills the tumour cells. It has a role as an antineoplastic agent, a photosensitizing agent, a prodrug and a dermatologic drug. It contains a methyl 5-aminolevulinate.
The molecule <smiles>N1([O])C(C(CC1(C)C)C(=O)O)(C)C</smiles> is 3-carboxy-PROXYL. Its functional parent is PROXYL. It is also related to or classified as aminoxyls, pyrrolidinecarboxylic acid.
The molecule <smiles>C(=N)(NCCC[C@@H](C(=O)N1[C@H](C(N2[C@H](C(=O)NCC(N[C@H](C(N[C@H](C(=O)N3[C@H](C(=O)N[C@H](C(O)=O)CC=4C=CC=CC4)CCC3)CO)=O)CC=5C=CC=CC5)=O)CCC2)=O)CCC1)N)N</smiles> is an eight-membered oligopeptide comprising Arg, Pro, Pro, Gly, Phe, Ser, Pro and Phe residues joined in sequence. It is an analogue of bradykinin lacking the Arg residue at position 9. It has the role of bradykinin receptor B2 agonist. It is also related to or classified as oligopeptide .
The molecule <smiles>C1=C(OC(=C1)C=O)CO</smiles> is a member of the class of furans that is furan which is substituted at positions 2 and 5 by formyl and hydroxymethyl substituents, respectively. Virtually absent from fresh foods, it is naturally generated in sugar-containing foods during storage, and especially by drying or cooking. It is the causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo. It has a role as an indicator and a Maillard reaction product. It is a member of furans, an arenecarbaldehyde and a primary alcohol.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O)NC(=O)C</smiles> is a GDP-hexose having N-acetyl-alpha-D-perosamine as the hexose fragment. It derives from a perosamine. It is a conjugate acid of a GDP-N-acetyl-alpha-D-perosamine(2-).
The molecule <smiles>O1C(C2=CC(OC)=C(OC)C(OC)=C2)=CC(=O)C3=C1C=C(O)C=C3OC</smiles> is 7-hydroxy-5,3',4',5'-tetramethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.