mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCC/C=C\\C=C\\C(=O)C/C=C\\C/C=C\\CCCC(=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 polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of 11-oxo-HETE-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of an 11-oxo-ETE-CoA.
The molecule <smiles>COc1cc2C[C@H](CO)[C@@H](CO)[C@H](c3cc(OC)c(O)c(OC)c3)c2cc1O</smiles> is A lignan that is 5,6,7,8-tetrahydronaphthalen-2-ol substituted by two hydroxymethyl groups at positions 6 and 7, a methoxy group at position 3 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 8. It has been isolated from the stems of Sinocalamus affinis. It has the role of plant metabolite. It is also related to or classified as lignan . It is also related to or classified as polyphenol, dimethoxybenzene.
The molecule <smiles>C[NH+]1C[C@@H]2[C@@H](C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24</smiles> is an organic cation that is the conjugate acid of (R,R)-asenapine, obtained by protonation of the tertiary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R,R)-asenapine. It is an enantiomer of a (S,S)-asenapine(1+).
The molecule <smiles>[H][C@@]12CCC(C)=C[C@]1([H])[C@@H](CC[C@H]2C)C(=C)C=O</smiles> is A sesquiterpenoid aldehyde, an intermedediate in the biosynthesis of artemisinin from artemisinic alcohol in Artemisia annua.  It is also related to or classified as aldehyde . It is also related to or classified as octahydronaphthalenes, sesquiterpenoid, carbobicyclic compound.
The molecule <smiles>[H]C(=O)c1cccc2ccccc12</smiles> is A naphthaldehyde with a formyl group at position 1. It has the role of mouse metabolite. It is also related to or classified as naphthaldehyde.
The molecule <smiles>COc1cc(O)c2c(c1)oc(cc2=O)-c1cc(OC)c(O)c(OC)c1</smiles> is A  trimethoxyflavone that is tricin in which the hydroxy group at position 7 has been replaced by a methoxy group. It has been isolated from the stems of Sinocalamus affinis. It has the role of plant metabolite. Its functional parent is 3',5'-di-O-methyltricetin. It is also related to or classified as trimethoxyflavone, dihydroxyflavone.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)CO)O)O</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from a beta-D-Galp-(1->4)-D-GlcpNAc.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O</smiles> is an amino disaccharide consisting of N-acetyl-beta-D-galactosamine having a 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl residue attached at the 3-position. It is a conjugate acid of beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc(1-). It is also related to or classified as amino disaccharide, monocarboxylic acid.
The molecule <smiles>NC(=N)c1c[nH]c2nc(N)[nH]c(=O)c12</smiles> is A pyrrolopyrimidine that is 7-deazaguanine bearing a carboxamidine substituent at the 7 position. Its functional parent is 7-carboxy-7-deazaguanine. It is also related to or classified as carboxamidine . It is also related to or classified as pyrrolopyrimidine.
The molecule <smiles>COc1cc(ccc1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(O)c(OC)c1</smiles> is A lignan that is  tetrahydro-1H,3H-furo[3,4-c]furan substituted by a 4-hydroxy-3,5-dimethoxyphenyl group at position 1 and a 4-hydroxy-3-methoxyphenyl group at position 4. It has been isolated from the stems of Sinocalamus affinis. It has the role of plant metabolite. It is also related to or classified as lignan . It is also related to or classified as polyphenol, furofuran, dimethoxybenzene.
The molecule <smiles>CCOC(=O)CSCCC1NC(CS1)C(=O)O</smiles> is a dicarboxylic acid monoester that is the monoethyl ester of 2-{2-[(carboxymethyl)sulfanyl]ethyl}-1,3-thiazolidine-4-carboxylic acid. A mucolytic used in the treatment of chronic bronchopneumopathies and related conditions. It has a role as a mucolytic. It is a dicarboxylic acid monoester, a thiazolidinemonocarboxylic acid and an aliphatic sulfide.
The molecule <smiles>COCC(=O)N1CC2(C1)[C@H]([C@H](N2C(=O)NC3CCCC3)CO)C4=CC=CC=C4</smiles> is (2S,3S)-N-cyclopentyl-2-(hydroxymethyl)-6-(2-methoxy-1-oxoethyl)-3-phenyl-1,6-diazaspiro[3.3]heptane-1-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[SeH]</smiles> is an organoselenium compound that is a selenium analogue of methanol, comprising a methyl group covalently bound to a selenol group. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as organoselenium compound, one-carbon compound.
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)C)[C@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is N-[(3R,9R,10S)-9-[[cyclohexylmethyl(methyl)amino]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-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COc1cc(ccc1O)[C@H](O)[C@H](CO)Oc1c(OC)cc(cc1OC)-c1cc(=O)c2c(O)cc(O)cc2o1</smiles> is A  flavonolignan isolated from the stems of Sinocalamus affinis. It has the role of plant metabolite. It is also related to or classified as primary alcohol .  It is also related to or classified as secondary alcohol . It is also related to or classified as polyphenol, dimethoxybenzene, flavonolignan.
The molecule <smiles>C[C@@H](C(=O)O)NCC(=O)O</smiles> is an L-alanine derivative that is L-alanine in which one of the hydrogens of the amino group is replaced by a carboxymethyl group. It is a marine metabolite which acts as a fish attractant. It has a role as a marine metabolite and an animal metabolite. It is an amino dicarboxylic acid and a L-alanine derivative. It derives from an iminodiacetic acid.
The molecule <smiles>NC(=[NH2+])c1c[nH]c2nc(N)[nH]c(=O)c12</smiles> is A carboxamidinium ion that is the conjugate acid of 7-formamidino-7-deazaguanine, arising from selective protonation of the imino nitrogen; major species at pH 7.3. It is a conjugate acid of 7-formamidino-7-deazaguanine. It is also related to or classified as carboxamidinium ion.
The molecule <smiles>C[C@H]1C[C@@H]([C@@H]2C(=O)C3=C(C=CC=C3O[C@@]2([C@H]1O)C)O)O</smiles> is a member of the class of xanthones that is 1,2,3,4,4a,9a-hexahydro-9H-xanthen-9-one substituted by hydroxy groups at positions 1, 4 and 8 and methyl groups at positions 3 and 4a (the 1S,3S,4S,4aS,9aS stereoisomer). Isolated from the marine algicolous fungus Monodictys putredinis, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of xanthones, a secondary alcohol and a member of phenols.
The molecule <smiles>COc1cc(ccc1O)[C@@H](O)[C@H](CO)Oc1c(OC)cc(cc1OC)-c1cc(=O)c2c(O)cc(O)cc2o1</smiles> is A flavonolignan isolated from the stems of natural product found in Sinocalamus affinis. It has the role of plant metabolite. It is also related to or classified as polyphenol, dimethoxybenzene, flavonolignan.
The molecule <smiles>O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1ccccc1</smiles> is A beta-D-glucosiduronic acid that is the glucuronide conjugate of phenol. Its functional parent is phenol. It is also related to or classified as beta-D-glucosiduronic acid.
The molecule <smiles>CC(=CCC1=C(C=C(C=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC)C</smiles> is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7 and 3', methoxy groups at positions 3 and 5' and a prenyl group at position 2'. Isolated from Tabernaemontana macrocarpa, it exhibits inhibitory activity against breast cancer resistance protein. It has a role as a metabolite and a breast cancer resistance protein inhibitor. It is a trihydroxyflavone and a dimethoxyflavone. It derives from a flavone.
The molecule <smiles>CC(C)=CCCC(C)(OP(O)(=O)OP(O)(O)=O)C=C</smiles> is linaloyl diphosphate. Its functional parent is linalool. It is also related to or classified as monoterpenyl phosphate.
The molecule <smiles>C(O)O</smiles> is the simplest member of the class of methanediols that is methane in which two of the hydrogens have been substituted by hydroxy groups. It is a member of methanediols, an aldehyde hydrate and a one-carbon compound.
The molecule <smiles>COc1cc(cc(OC)c1O[C@@H](CO)[C@@H](O)c1ccc(O)cc1)-c1cc(=O)c2c(O)cc(O)cc2o1</smiles> is A  flavonolignan  isolated from the stems of Sinocalamus affinis. It has the role of plant metabolite. It is also related to or classified as primary alcohol .  It is also related to or classified as secondary alcohol . It is also related to or classified as polyphenol, dimethoxybenzene, flavonolignan.
The molecule <smiles>N[C@@H](COP(O)(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(O)=O</smiles> is A mannose phosphate in which in which the phosphate group of alpha-D-mannose 1-phosphate is esterified by the alcoholic hydroxy group of L-serine. It is also related to or classified as mannose phosphate, O-phosphoamino acid, L-serine derivative.
The molecule <smiles>CN(C)CCN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CC4=CSC(=N4)N)SC2)C(=O)O</smiles> is a cephalosporin with ({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl and (2-amino-1,3-thiazol-4-yl)acetamido substituents at positions 3 and 7, respectively, of the cephem skeleton. A third generation beta-lactam cephalosporin antibiotic, it is active against a broad spectrum of both Gram positive and Gram negative bacteria. It has a role as an antibacterial drug. It is a cephalosporin, a semisynthetic derivative and a beta-lactam antibiotic allergen.
The molecule <smiles>COc1cc(cc(OC)c1O[C@@H](CO)[C@H](O)c1ccc(O)cc1)-c1cc(=O)c2c(O)cc(O)cc2o1</smiles> is A  flavonolignan isolated from the stems of Sinocalamus affinis. It has the role of plant metabolite. It is also related to or classified as primary alcohol .  It is also related to or classified as secondary alcohol . It is also related to or classified as polyphenol, dimethoxybenzene, flavonolignan.
The molecule <smiles>C(CCCS)CCOP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[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)COP(=O)(O)OCCN)O)O)O)O)O)O)O)N)O)O)O)O</smiles> is a myo-inositol monophosphate derivative consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having a 6-O-(2-aminoethylphosphono)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position. It is a glycoside, a tetrasaccharide derivative, a myo-inositol monophosphate derivative and an oligosaccharide phosphate. It derives from a myo-inositol.
The molecule <smiles>CN(C)CCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O</smiles> is A nucleotide-(amino alcohol) that is the N,N-dimethyl derivative of CDP-ethanolamine. Its functional parent is CDP-ethanolamine. It is a conjugate acid of CDP-N,N-dimethylethanolamine(1-). It is also related to or classified as nucleotide-(amino alcohol)s, phosphoethanolamine.
The molecule <smiles>COc1cc(ccc1O)[C@H](O)[C@H](CO)Oc1c(OC)cc(cc1OC)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c(O[C@@H](CO)[C@H](O)c2cccc(O)c2OC)c(OC)c1</smiles> is A  neolignan isolated from the stems of Sinocalamus affinis. It has the role of plant metabolite. It is also related to or classified as primary alcohol .  It is also related to or classified as secondary alcohol . It is also related to or classified as neolignan, furofuran, dimethoxybenzene.
The molecule <smiles>C1=CC=C(C(=C1)C2=C(C(=O)NC2=O)NC3=CC(=C(C=C3)O)Cl)[N+](=O)[O-]</smiles> is a member of the class of maleimides carrying 3-chloro-4-hydroxyphenylamino and 2-nitrophenyl substituents at positions 3 and 4 respectively. It has a role as an EC 2.7.11.26 (tau-protein kinase) inhibitor, an antioxidant, a neuroprotective agent and an apoptosis inducer. It is a member of maleimides, a member of nitrobenzenes, a member of phenols, a member of monochlorobenzenes, a substituted aniline and a secondary amino compound.
The molecule <smiles>[H][C@@]12Cc3c([nH]c4cccc(c34)[C@@]1([H])[C@@H](OC(C)=O)[C@@H](C)CN2C)C(C)(C)C=C</smiles> is an ergot alkaloid produced by the fungus Aspergillus fumigatus that is ergoline which is substituted by a 2-methylbut-3-en-2-yl group at position 2, methyl groups at the 6 and 8beta positions, and by an acetoxy group at the 9beta position. It has the role of metabolite.  It is also related to or classified as acetate ester . It is also related to or classified as ergot alkaloid.
The molecule <smiles>[H][C@]12[C@@H]3CCN1C[C@@H](O3)[C@@H]2NC</smiles> is A loline alkaloid with formula C8H14N2O. It is also related to or classified as loline alkaloid . It is also related to or classified as secondary amino compound.
The molecule <smiles>COc1cc(ccc1O)[C@H](O)[C@H](CO)Oc1c(OC)cc(cc1OC)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c(O[C@@H](CO)[C@@H](O)c2cccc(O)c2OC)c(OC)c1</smiles> is A natural product found in Sinocalamus affinis. It has the role of plant metabolite. It is also related to or classified as primary alcohol .  It is also related to or classified as secondary alcohol . It is also related to or classified as neolignan, furofuran, dimethoxybenzene.
The molecule <smiles>CCCCNC(=O)C(C(OC)OC)NC(=O)/C(=N\\OC)/C1=CC=CO1</smiles> is a monocarboxylic acid amide obtained by formal condensation between N-butyl-3,3-dimethoxyalaninamide and (2Z)-2-(2-furyl)-2-(methoxyimino)acetic acid. It is a member of furans, an oxime O-ether, an acetal and a monocarboxylic acid amide.
The molecule <smiles>COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O</smiles> is A ubiquinone having a side chain of 10 isoprenoid units. In the naturally occurring isomer, all isoprenyl double bonds are in the E- configuration. It has the role of ferroptosis inhibitor. It has the role of antioxidant. It has the role of human metabolite. It is also related to or classified as ubiquinones .
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-[(3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]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]-3-(4-methoxyphenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COc1cc(ccc1O)[C@@H](O)[C@H](CO)Oc1c(OC)cc(cc1OC)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c(O[C@@H](CO)[C@H](O)c2cccc(O)c2OC)c(OC)c1</smiles> is A  neolignan isolated from the stems of Sinocalamus affinis. It has the role of plant metabolite.  It is also related to or classified as phenols . It is also related to or classified as neolignan, furofuran, dimethoxybenzene.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)C(=O)O</smiles> is a 3-oxo monocarboxylic acid comprised of pristanic acid with an oxo group at C-3. It is a long-chain fatty acid, a methyl-branched fatty acid and a 3-oxo fatty acid.
The molecule <smiles>CC1=C[C@@H]2[C@H](C[C@H]1OO2)[C@@H](C)CCC=C(C)C</smiles> is a sesquiterpenoid that is bisabola-2,10-diene substituted by a peroxy group between positions 2 and 10 (the 1S,4R,6R stereoisomer). Isolated from Artemisia stolonifera and Eupatorium rufescens, it exhibits antineoplastic and antiplasmodial activity. It has a role as a metabolite, an antineoplastic agent and an antiplasmodial drug. It is an organic peroxide and a sesquiterpenoid. It derives from a hydride of a bisabolane.
The molecule <smiles>CC1=CC=CC=C1S(=O)(=O)N2CCCCN3[C@H](C2)[C@H]([C@@H]3CO)C4=CC=C(C=C4)C#CCN(C)C</smiles> is [(8S,9R,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>COc1ccc([C@H](O)[C@H](CO)Oc2c(OC)cc(cc2OC)[C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2cc(OC)c(O)c(OC)c2)c(OC)c1O</smiles> is A  neolignan isolated from the stems of Sinocalamus affinis. It has the role of plant metabolite. It is also related to or classified as primary alcohol .  It is also related to or classified as phenols . It is also related to or classified as secondary alcohol . It is also related to or classified as neolignan, furofuran, dimethoxybenzene.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCC)O)C(=O)[O-]</smiles> is a C78 alpha-mycolate having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C24 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]tetracosanoic acid.
The molecule <smiles>CC[C@H](Cc1ccccc1)c1cc(O)c([C@@H](C2C=C2)c2cccc(NC(=O)CCNC(=O)OC(C)(C)C)c2)c(=O)o1</smiles> is A pyranone that is 4-hydroxy-3-methyl-2H-pyran-2-one in which two of the hydrogens of the methyl group are replaced by a cycloprop-2-en-1-yl group and a 3-{[N-(tert-butoxycarbonyl)-beta-alanyl]amino}phenyl group (S-configuration) and in which the hydrogen at position 6 is replaced by a 1-phenylbutan-2-yl group (R-configuration). It has the role of HIV protease inhibitor. It is also related to or classified as anilide .  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as carbamate ester, cyclopropenes, 2-pyranones.
The molecule <smiles>COc1ccc([C@@H](O)[C@H](CO)Oc2c(OC)cc(cc2OC)[C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2cc(OC)c(O)c(OC)c2)c(OC)c1O</smiles> is A  neolignan isolated from Sinocalamus affinis. It has the role of plant metabolite. It is also related to or classified as primary alcohol .  It is also related to or classified as phenols . It is also related to or classified as secondary alcohol . It is also related to or classified as neolignan, furofuran, dimethoxybenzene.
The molecule <smiles>C/C(=C\\C=C\\C(=C\\C=O)\\C)/C=C/C=C(\\C)/C=O</smiles> is an apo carotenoid sesquiterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 4'- and 15-positions. It is an enal, an apo carotenoid sesquiterpenoid and a dialdehyde.
The molecule <smiles>CCCN1[C@@H]([C@H]([C@H]1CO)C2=CC=C(C=C2)C=CC)CN(CC)C(=O)C3=CC=CC=N3</smiles> is LSM-41279. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>COc1cc(cc(OC)c1O)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c(O[C@@H](CO)[C@@H](O)c2cccc(O)c2OC)c(OC)c1</smiles> is A  neolignan isolated from the stems of Sinocalamus affinis. It has the role of plant metabolite. It is also related to or classified as primary alcohol .  It is also related to or classified as phenols . It is also related to or classified as secondary alcohol . It is also related to or classified as neolignan, furofuran, dimethoxybenzene.
The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4[C@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> is a quercetin O-glycoside that is quercetin attached to a alpha-D-arabinofuranosyl residue at position 3 via a glycosidic linkage. It has a role as a metabolite and a plant metabolite. It is a quercetin O-glycoside, an alpha-D-arabinoside, a monosaccharide derivative and a tetrahydroxyflavone.
The molecule <smiles>C1CCN2[C@@H](CN(C1)C(=O)NC3=CC(=CC=C3)F)[C@H]([C@H]2CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5</smiles> is (8R,9R,10S)-N-(3-fluorophenyl)-10-(hydroxymethyl)-9-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino pentasaccharide comprising a chain of alpha-N-acetylneuraminyl, N-acetyl-beta-D-glucosaminyl and beta-D-galactose residues linked sequentially (2->6) and (1->3), to the N-acetyl-beta-D-glucosaminyl residue of which is also attached via a beta(1->3) linkage an  N-acetyl-beta-D-galactosaminyl-(1->4)-D-galactosyl disaccharide side-chain. A 5-aminopentyl linker may be attached to the oxygen at position 1 of the reducing-end galactose residue. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>C[C@@H]([C@H]1C(=O)NC(=[NH2+])O1)C2=CNC3=CC=CC=C32</smiles> is an organic cation obtained by protonation at position 3 in the oxazole ring of N-demethylindolmycin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of a N-demethylindolmycin.
The molecule <smiles>COc1cc(cc(OC)c1O)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c(O[C@@H](CO)[C@H](O)c2cccc(O)c2OC)c(OC)c1</smiles> is A neolignan  isolated from the stems of Sinocalamus affinis. It has the role of plant metabolite. It is also related to or classified as primary alcohol .  It is also related to or classified as phenols . It is also related to or classified as secondary alcohol . It is also related to or classified as neolignan, furofuran, dimethoxybenzene.
The molecule <smiles>C([C@@H]([C@@H]1C(=O)C(=C(O1)[O])O)O)O</smiles> is an organic radical. It has a role as a mouse metabolite. It derives from a L-isoascorbic acid. It is a conjugate acid of a monodehydro-L-ascorbate(1-).
The molecule <smiles>COc1cc(ccc1O)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c(O[C@@H](CO)[C@@H](O)c2cccc(O)c2OC)c(OC)c1</smiles> is A  neolignan isolated from the stems of Sinocalamus affinis. It has the role of plant metabolite. It is also related to or classified as primary alcohol .  It is also related to or classified as phenols . It is also related to or classified as neolignan, furofuran, dimethoxybenzene.
The molecule <smiles>C(CC(=O)O)C(=O)CN.Cl</smiles> is a hydrochloride that is the monohydrochloride of 5-aminolevulinic acid. It is metabolised to protoporphyrin IX, a photoactive compound which accumulates in the skin. Used in combination with blue light illumination for the treatment of minimally to moderately thick actinic keratosis of the face or scalp. It has a role as an antineoplastic agent, a photosensitizing agent, a dermatologic drug and a prodrug. It contains a 5-ammoniolevulinic acid.
The molecule <smiles>C[C@H]1C(=O)N(C[C@@H]2[C@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> is LSM-41277. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COc1cc(ccc1O)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c(O[C@@H](CO)[C@H](O)c2cccc(O)c2OC)c(OC)c1</smiles> is A  neolignan isolated from the stems of Sinocalamus affinis. It has the role of plant metabolite. It is also related to or classified as primary alcohol .  It is also related to or classified as phenols . It is also related to or classified as neolignan, furofuran, dimethoxybenzene.
The molecule <smiles>C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O</smiles> is a triterpenoid saponin that is the 3-O-beta-glucuronide of soyasapogenol B. It is a beta-D-glucosiduronic acid and a triterpenoid saponin. It derives from a soyasapogenol B. It is a conjugate acid of a soyasapogenol B 3-O-beta-glucuronate.
The molecule <smiles>CCC(=O)N1C[C@@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N</smiles> is 4-[4-[(6S,7R,8R)-8-(hydroxymethyl)-2-oxo-4-(1-oxopropyl)-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.