mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[C@@H]1(O)[C@H](O)[C@H](O)[C@@H](O)C(=O)C1</smiles> is 2-deoxy-4-epi-scyllo-inosose. It is also related to or classified as scyllo-inositol . It is also related to or classified as tetrahydroxycyclohexanone.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=C(ON=C3C)C</smiles> is 1-[[(3S,9R,10R)-16-(dimethylamino)-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-9-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(CCC1=CC=C(C=C1)O)[NH2+]CCC2=CC(=C(C=C2)O)O.[Cl-]</smiles> is the hydrochloride salt of dobutamine. A beta1-adrenergic receptor agonist that has cardiac stimulant action without evoking vasoconstriction or tachycardia, it is used to increase the contractility of the heart in the management of acute heart failure. It has a role as a cardiotonic drug, a sympathomimetic agent and a beta-adrenergic agonist. It contains a dobutamine.
The molecule <smiles>O(C(=O)CCC)C1=CC=CC=C1</smiles> is Phenyl butyrate. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>[H][C@]12C[C@@H](N)[C@@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)O[C@]1([H])[C@H](O)[C@H](NC)[C@@H](O[C@H]1O[C@H](CO)[C@@H](N)[C@H](O)[C@H]1O)O2</smiles> is an aminoglycoside that is 2-deoxystreptamine that is substituted on the oxygen at position 4 by an (8R)-2-amino-8-O-(4-amino-4-deoxy-alpha-D-glucopyranosyl)-2,3,7-trideoxy-7-(methylamino)-D-glycero-alpha-D-allo-octodialdo-1,5:8,4-dipyranos-1-yl) group. It has the role of antimicrobial agent. It has the role of antibacterial drug. It is also related to or classified as organic heterobicyclic compound, aminoglycoside, 2-deoxystreptamine derivative.
The molecule <smiles>C=1(C=C(C2=C(C1)O[C@@H](CC2)C3=CC=CC=C3)OC)OC</smiles> is Tephrowatsin E. It is also related to or classified as ether . It is also related to or classified as flavonoids.
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)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)CO)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)O)O</smiles> is a branched amino pentasaccharide consisting of a linear sequence of two alpha-sialyl residues, a beta-Dgalactosyl residue and an N-acetyl-D-glucosamine residue linked respectively (2->8), (2->8) and (1->4), to the galactosyl residue of which is also linked (1->4) an N-acetyl-beta-D-glucosaminyl residue. It is the carbohydrate portion of ganglioside GD2 with undefined anomeric stereochemistry at the reducing-end galactose residue. It has a role as an epitope. It is an amino oligosaccharide and an amino pentasaccharide.
The molecule <smiles>CC(C)(C)NC[C@@H](COC1=NSN=C1N2CCOCC2)O.C(=C\\C(=O)O)\\C(=O)O</smiles> is the maleic acid salt of the active (S)-enantiomer of timolol, comprising equimolar amounts of (S)-timolol and maleic acid. It has a role as an antihypertensive agent, an anti-arrhythmia drug, a beta-adrenergic antagonist and an antiglaucoma drug. It contains a (S)-timolol (anhydrous).
The molecule <smiles>O=C1C=C[C@@]23[C@H](O)C[C@@H](CC2[C@@]1(CCC(=O)OC)C)C(C3)=C</smiles> is 13R-hydroxyplatencinic acid methyl ester. It is also related to or classified as fatty acid ester .
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CNC</smiles> is 1-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Nc1nc(O)c2N=C(CO)CNc2n1</smiles> is A dihydropterin that is 7,8-dihydropteridin-4-ol substituted at positions 2 and 6 by amino and hydroxymethyl groups respectively. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as dihydropterin.
The molecule <smiles>O1[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[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[C@@H]7[C@H](O)[C@@H](O)[C@H](O7)CSC)O)O)O)CO</smiles> is A heptasaccharide derivative composed of a 5-deoxy-5-(methylsulfanyl)xylofuranose, two mannopyranose and four arabinofuranose residues in an alpha(1->4), alpha(1->2), alpha(1->5), beta(1->2), alpha(1->5) and alpha(1->5) linear sequence. It is also related to or classified as heptasaccharide derivative.
The molecule <smiles>C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CC=CC=C3)N</smiles> is a tripeptide composed of L-phenylalanine, L-tryptophan, and L-alanine joined by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine, a L-tryptophan and a L-alanine.
The molecule <smiles>C1=2C(C=C(OC1=CC(=CC2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=4C=C(OC)C(=C(C4)OC)O[C@H]([C@@H](C5=CC(OC)=C(C=C5)O)O)CO)=O</smiles> is A dihydroxyflavone that is tricin 4'-O-(erythro-beta-guaiacylglyceryl) ether in which the hydroxy hydrogen at position 7 has been replaced by a beta-D-glucopyranosyl group. It has the role of plant metabolite. Its functional parent is 3',5'-di-O-methyltricetin. Its functional parent is (-)-(7R,8S)-guaiacylglycerol. It is also related to or classified as beta-D-glucoside .    It is also related to or classified as glycosyloxyflavone . It is also related to or classified as dimethoxyflavone, polyphenol, monohydroxyflavone, monosaccharide derivative.
The molecule <smiles>CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCC[NH+]3CCCCC3)C4=CC=CC=C4</smiles> is a piperidinium ion resulting from the protonation of the nitrogen atom of flavoxate. It is a conjugate acid of a flavoxate.
The molecule <smiles>S([C@]12N(O[C@H]3[C@H](O)C=C[C@H]([C@]3(C1)O)O)C(=O)[C@]4(OC=5C(OC)=CC=CC5[C@H]4SC)N(C2=O)C)C</smiles> is Penicisulfuranol F. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[NH3+]CCCCNC(=O)\C=C\c1ccc(O)c(O)c1</smiles> is the conjugate acid of N-caffeoylputrescine; major species at pH 7.3. It is a conjugate acid of N-caffeoylputrescine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>[H]C(=C([H])C([O-])=O)C(O)=O</smiles> is hydrogen butenedioate. It is a conjugate acid of butenedioate. It is also related to or classified as dicarboxylic acid monoanion.
The molecule <smiles>N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC=1N=CNC1)CO)[C@H](O)C</smiles> is A tripeptide composed of L-threonine, L-serine and L-histidine residues joined in sequence. It is also related to or classified as tripeptide .
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)N)O)O)N</smiles> is an aminoglycoside derived from neomycin and consisting of neamine substituted at position 3 by a 2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->3)-beta-D-ribofuranosyl group. It is a conjugate base of a 6'''-hydroxyneomycin C(5+).
The molecule <smiles>C[C@H]1CC[C@@H](CC1=O)C(C)=C</smiles> is A dihydrocarvone in (S,S) configuration. It is also related to or classified as dihydrocarvone .
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)CNC</smiles> is N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-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>OC1=CC=C(\C=C\C(=O)NCCCN(CCCCNC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1O</smiles> is A N(1),N(5),N(10)-tricaffeoyl spermidine in which the three double bonds adopt trans-configuration. Its functional parent is trans-caffeic acid. It is also related to or classified as N(1),N(5),N(10)-tricaffeoyl spermidine .
The molecule <smiles>[C@@H]1(O[C@@H]([C@H]([C@@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[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)CO)CO[C@H]8O[C@@H]([C@H]([C@@H]8O[C@@H]9O[C@@H]([C@H]([C@@H]9O)O)CO[C@@H]%10[C@H]([C@H]([C@@H]([C@H](O%10)CO)O)O)O[C@@H]%11[C@H]([C@H]([C@@H]([C@H](O%11)CO)O)O)O[C@@H]%12[C@H]([C@H]([C@@H]([C@H](O%12)CO)O)O)O)O)CO</smiles> is an oligosaccharide that is a branched dodecasaccharide comprising six D-arabinofuranose and six mannopyranose units, in an assembly consisting of two arabinose residues linked alpha(1->5), with alpha-mannosyl-(1->2)-alpha-mannosyl-(1->2)-alpha-mannosyl-(1->5)-alpha-arabinosyl-(1->2)-alpha-arabinosyl pentasaccharide units linked to the 3- and 5-positions of the residue distal from the reducing-end residue. It is also related to or classified as oligosaccharide .
The molecule <smiles>CCCCC[C@H]1[C@H](O1)C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)[O-])OO</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (5S)-hydroperoxy-(14R,15S)-epoxy-(6E,8Z,11Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (5S)-hydroperoxy-(14R,15S)-epoxy-(6E,8Z,11Z)-icosatrienoic acid.
The molecule <smiles>C=1N(C=C([C@@H]2C[C@H](O)[C@](C21)(C(=O)[O-])NC(CS(N)(=O)=O)=O)C(N)=O)[C@@H]3O[C@H](COP(OP(OC[C@H]4O[C@@H](N5C=6C(N=C5)=C(N)N=CN6)[C@H](O)[C@@H]4O)(=O)[O-])(=O)[O-])[C@@H](O)[C@H]3O</smiles> is major microspecies at pH 7.3. It is also related to or classified as organic anion.
The molecule <smiles>C[C@H]([C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)O)NC(=O)[C@H](CCCCN)N)O</smiles> is a tetrapeptide composed of L-lysine, L-threonine, L-tryptophan and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-lysine, a L-tryptophan, a L-threonine and a L-tyrosine.
The molecule <smiles>[H]C1(CCC2([H])C3([H])CC=C4CC(CCC4(C)C3([H])CCC12C)N(C)C)C(C)N(C)C(C)=O</smiles> is A steroid alkaloid that is pregn-5-ene substituted by a dimethylamino group at position 3beta, a methyl group at position 20S, and an acetyl(methyl)amino group at position 21. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of plant metabolite.   It is also related to or classified as aza-steroid . It is also related to or classified as acetamides, steroid alkaloid, tertiary amino compound.
The molecule <smiles>CC(OC1=NC(F)=C(Cl)C(N)=C1Cl)C(=O)OCC1CCCO1</smiles> is A carboxylic ester resulting from the formal condensation of the carboxy group of 2-[(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy]propanoic acid with the hydroxy group of tetrahydrofuran-2-ylmethanol. Its functional parent is 2-[(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy]propanoic acid.  It is also related to or classified as carboxylic ester .  It is also related to or classified as organofluorine compound . It is also related to or classified as oxolanes, aromatic ether, aminopyridine, chloropyridine.
The molecule <smiles>N[C@@H](CCC(=O)NO)C(O)=O</smiles> is A hydroxamic acid that is L-glutamine hydroxylated at N-5. Its functional parent is L-glutamic acid. It is also related to or classified as glutamic acid derivative, hydroxamic acid.
The molecule <smiles>O=C1N2[C@H](C(=O)N[C@@H]1C)C[C@@](C(=O)NCCCC(=O)C)(C)CC2</smiles> is Nocarazepine A. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound.
The molecule <smiles>CC(=CCC1=C(C=C(C=C1)C2=C(C(=O)C3=C4C(=C(C(=C3O2)CC=C(C)C)O)CCC(O4)(C)C)O)O)C</smiles> is an extended flavonoid that is 7-hydroxyflavonol with an additional hydroxy group at position 3', a 2,2-dimethyldihydropyrano ring fused to ring A across positions 5 and 6, and prenyl groups at positions 8 and 4'. Isolated from the roots of Dorstenia psilurus, it exhibits alpha-glucosidase inhibitory activity. It has a role as a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a 7-hydroxyflavonol, an organic heterotricyclic compound, an extended flavonoid, a trihydroxyflavone and a pyranochromane.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is N-[(3R,9S,10R)-9-[[[4-(dimethylamino)-1-oxobutyl]-methylamino]methyl]-12-[(2S)-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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1[C@@H]([C@H]([C@@H](C1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[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)CO</smiles> is A heptasaccharide composed of three mannopyranose and four arabinofuranose residues in an alpha(1->2), alpha(1->2), alpha(1->5), beta(1->2), alpha(1->5) and alpha(1->5) linear sequence. It has the role of epitope. It is also related to or classified as heptasaccharide.
The molecule <smiles>CCCCNC1=CC=C(C=C1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC</smiles> is the ester obtained by formal condensation of 4-butylaminobenzoic acid with nonaethylene glycol monomethyl ether. Structurally related to procaine and benzocaine, it has an anaesthetic effect on the stretch sensors in the lungs, and is used as a non-narcotic cough suppressant. It has a role as an antitussive and an anaesthetic. It is a benzoate ester, a substituted aniline and a secondary amino compound. It derives from a 4-(butylamino)benzoic acid and a nonaethylene glycol monomethyl ether.
The molecule <smiles>O(C(C1=CC=CC=C1)C)C(=O)C</smiles> is 1-Phenylethyl acetate. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>[H][C@]1(CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C1=NC(=CS1)C(=O)C1=CC=C(F)C=C1</smiles> is lCL161 is a small molecule inhibitor of IAPs that has potent antitumour activity in a range of solid tumours. In HCC, response to LCL161 therapy has shown to be mediated by Bcl-2 expression. It has the role of antineoplastic agent. It has the role of apoptosis inducer.    It is also related to or classified as monofluorobenzenes . It is also related to or classified as 1,3-thiazoles, N-acylpyrrolidine, aromatic ketone, L-alanine derivative.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is 1-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1[C@@H](C[C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)O</smiles> is a CDP-D-abequose in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of a CDP-alpha-D-abequose(2-).
The molecule <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1CCCCC1</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of cyclohexane-1-carbonyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>O=C1C(COc2ccccc12)c1ccccc1</smiles> is isoflavone in which the double bond between positions 2 and 3 has been reduced to a single bond. It is also related to or classified as isoflavanones .
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)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-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)CO</smiles> is 7alpha,26-dihydroxycholest-4-en-3-one. It has the role of bile acid metabolite. It is also related to or classified as 7alpha-hydroxy steroid .  It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as 26-hydroxy steroid, cholestanoid.
The molecule <smiles>C(=O)([C@@H](N)C(C)C)N[C@H](C(=O)N[C@H](C(=O)O)CCCCN)C</smiles> is A tripeptide composed of L-valine, L-alanine and L-lysine residues joined in sequence. It is also related to or classified as tripeptide .
The molecule <smiles>C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl</smiles> is a chlorophenylethane that is 1,1,1-trichloro-2,2-diphenylethane substituted by additional chloro substituents at positions 4 of the phenyl substituents. It is a commonly used organochlorine insecticide. It has a role as a bridged diphenyl acaricide, a carcinogenic agent, a persistent organic pollutant and an endocrine disruptor. It is an organochlorine insecticide, a benzenoid aromatic compound, a member of monochlorobenzenes and a chlorophenylethane. It derives from a 1,1,1-trichloro-2,2-diphenylethane and a 4,4'-dichlorodiphenylmethane.
The molecule <smiles>CCCCC[C@@H](O)[C@@H]1[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)[C@@H](O)[C@H](O)\C(C)=C\C=C\C=C\C=C\C=C\[C@H](O)[C@@H](C)OC1=O</smiles> is Fungichromin. It is also related to or classified as macrolide . It is also related to or classified as antibiotic antifungal drug.
The molecule <smiles>S([C@]12N(O[C@H]3[C@H](O)C=C[C@H]([C@]3(C1)O)O)C(=O)[C@]4(OC=5C(OC)=C(OC)C=CC5[C@H]4SC)N(C2=O)C)C</smiles> is Penicisulfuranol E. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O=C(NC=1O[C@@H]2CCCCCCCCCC[C@H]2N1)/C=C/C3=CC=CC=C3</smiles> is N-trans-cinnamoyl 2-amino-3a,4,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclododeca[d]oxazole. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>C[C@H](C(O)=O)c1ccc(C2CCCCC2)c2ccccc12</smiles> is the R-enantiomer of the racemic drug vedaprofen. The racemate is used for control of pain and inflammation particularly associated with chronic musculoskeletal disorders and soft tissue trauma in dogs and horses and for treatment of pain due to horse colic. It is also related to or classified as 2-(4-cyclohexyl-1-naphthyl)propanoic acid .
The molecule <smiles>[C@@H]1(O[C@@H]([C@H]([C@@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[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)CO)CO[C@H]7O[C@@H]([C@H]([C@@H]7O[C@@H]8O[C@@H]([C@H]([C@@H]8O)O)CO[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]%10[C@H]([C@H]([C@@H]([C@H](O%10)CO)O)O)O)O)CO</smiles> is A branched decasaccharide comprising six D-arabinofuranose and four mannopyranose units, in an assembly consisting of two arabinose residues linked alpha(1->5), with alpha-mannosyl-(1->2)-alpha-mannosyl-(1->5)-alpha-arabinosyl-(1->2)-alpha-arabinosyl tetrasaccharide units linked to the 3- and 5-positions of the residue distal from the reducing-end residue. It is also related to or classified as decasaccharide.
The molecule <smiles>C1COCCN1CCCS(=O)(=O)O</smiles> is a Good's buffer substance, pKa = 7.2 at 20 ℃. It is a member of morpholines, a MOPS and an organosulfonic acid. It is a conjugate acid of a 3-(N-morpholino)propanesulfonate. It is a tautomer of a 3-(N-morpholiniumyl)propanesulfonate.
The molecule <smiles>CC1CCC(CC1=O)C(C)=C</smiles> is A dihydrocarvone resulting from reduction of the endocyclic cyclohexene double bond. It has the role of plant metabolite. It is also related to or classified as dihydrocarvones.
The molecule <smiles>C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a monosaccharide derivative that is anthracene-9,10-dione substituted by a beta-D-glucopyranosyloxy group at position 1. It is an anthraquinone, a beta-D-glucoside and a monosaccharide derivative.
The molecule <smiles>C=1[C@@]2([C@@](C[C@H](O)[C@]2(C(=O)[O-])NC(CS(N)(=O)=O)=O)(C(C(N)=O)=CN1)[H])[H]</smiles> is major microspecies at pH 7.3. It has the role of bacterial metabolite. It is also related to or classified as carboxylic acid anion . It is also related to or classified as sulfonamide .
The molecule <smiles>Cl[C@@H]1C=C[C@@H](O)[C@H]2[C@]1(O)C[C@@]3(SC)C(=O)N(C)[C@]4(C(N3O2)=O)OC=5C(OC)=C(OC)C=CC5[C@H]4SC</smiles> is Penicisulfuranol D. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine where the two phosphatidyl acyl groups are specified as tetradecanoyl (myristoyl). It has the role of antigen. It has the role of mouse metabolite. It is also related to or classified as phosphatidylcholine 28:0 . It is also related to or classified as tetradecanoate ester . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine .
The molecule <smiles>C(/C(=C(\C/C(=C(\CCCCC)/[2H])/[2H])/[2H])/[2H])CCCCCCC(O)=O</smiles> is Linoleic acid(d4). It is also related to or classified as octadecadienoic acid, deuterated fatty acid.
The molecule <smiles>NCCCNCCS</smiles> is an alkanethiol that is the N-3-aminopropyl derivative of cysteamine. Used as the S-phosphorylated prodrug, amifostine, for cytoprotection in cancer chemotherapy and radiotherapy. It has the role of antioxidant. It has the role of drug metabolite. It has the role of radiation protective agent. Its functional parent is cysteamine. It is also related to or classified as diamine . It is also related to or classified as alkanethiol .
The molecule <smiles>CCCC[N+]1(C2=CC=CC=C2I(=O)(O1)[O-])C</smiles> is a benziodoxazole compound having hydroxy and oxo substituents at the 1-position and methyl and n-butyl substituents at the 3-position.
The molecule <smiles>[Na+].[Na+].O=C1O[Sb-]23OC1C1O[Sb-]4(OC(C(O2)C(=O)O3)C(=O)O4)OC1=O</smiles> is disodium bis[mu-tartrato(4-)]diantimonate(2-). It has the role of schistosomicide drug. It is also related to or classified as antimony coordination entity.
The molecule <smiles>C[C@@H]1O[C@H](CC[C@@H]1O)O[C@]12C(=O)C[C@](C)(O)C[C@@]1(O)C[C@@H](O)C1=C2C(=O)c2ccc([C@H]3C[C@@H](O[C@H]4CC[C@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](C)O4)[C@H](O)[C@@H](C)O3)c(O)c2C1=O</smiles> is Urdamycin F.  It is also related to or classified as glycoside . It is also related to or classified as anthraquinone.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is N-[[(3R,9S,10S)-16-(dimethylamino)-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-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1[C@@H]([C@H]([C@@H](C1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[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)CO</smiles> is A hexasaccharide composed of two mannopyranose and four arabinofuranose residues in an alpha(1->2), alpha(1->5), beta(1->2), alpha(1->5) and alpha(1->5) linear sequence. It is also related to or classified as hexasaccharide.