mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(=C\[N+]#[C-])\C1(C/C=C(/CCC=C(C)C)\C)C=NC=2C1=CC=CC2</smiles> is A member of the class of indoles in which the hydrogens at position 3 of 3H-indole have been replaced by 2-isocyanovinyl and geranyl groups. Its functional parent is 3H-indole.  It is also related to or classified as isocyanide . It is also related to or classified as indoles, olefinic compound.
The molecule <smiles>C(CCCCCCCCCC)CCCCCCC(=O)OC[C@H](COP(=O)(OCC[NH3+])[O-])OC(=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> is A phosphatidylethanolamine 36:2 zwitterion in which the acyl groups at positions 1 and 2 are specified as stearoyl and linoleoyl respectively. It is also related to or classified as 1-stearoyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion . It is also related to or classified as phosphatidylethanolamine 36:2 zwitterion . It is also related to or classified as 1-acyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion .
The molecule <smiles>C1C(CNC1C(=O)O)O</smiles> is a monohydroxyproline where the hydroxy group is located at the 4-position. It is found in fibrillar collagen. It has a role as a human metabolite. It is a conjugate acid of a 4-hydroxyprolinate. It is a tautomer of a 4-hydroxyproline zwitterion.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC</smiles> is N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC[C@H](CC(=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)O</smiles> is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxyhexacosanoic acid [(R)-3-hydroxycerotic acid]. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from a hexacosanoic acid. It is a conjugate acid of a (R)-3-hydroxyhexacosanoyl-CoA(4-).
The molecule <smiles>OS(O)(=O)=O.NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> is the aminoglycoside sulfate salt that is the sulfate salt of neomycin B; a component of neomycin sulfate. It is also related to or classified as aminoglycoside sulfate salt.
The molecule <smiles>O[C@]12[C@@]([C@@]3([C@@](CC1)(CC4=C3NC=5C4=CC=CC5)[H])C)(CC[C@@]6(O[C@@](C(=O)C=C26)(C(OC(=O)C)(C)C)[H])[H])C</smiles> is 1'-O-Acetylpaxilline. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CO[C@@H]1C[C@]23N(CC=C2C=C1)CCC1=C3CC(=O)OC1</smiles> is an organic heterotetracyclic indole alkaloid isolated from the seeds and other parts of Erythrina species. It differs from the alpha isomer in having the double bond of the dihydropyranone ring located beta,gamma- to the lactone carbonyl group instead of alpha,beta-. It has the role of muscle relaxant. It has the role of plant metabolite. It is also related to or classified as delta-lactone . It is also related to or classified as organic heterotetracyclic compound, indole alkaloid, tertiary amino compound.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO[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)O)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@]5(O[C@]([C@@H]([C@@H](CO)O)O)([H])[C@H](NC(C)=O)[C@@H](O)C5)C(=O)O)O)O)NC(C)=O)O[C@H]6[C@H]([C@H](O[C@H]([C@@H]6O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7CO)OC[C@H]8O[C@@H]([C@H]([C@@H]8O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O[C@]%10(O[C@]([C@@H]([C@@H](CO)O)O)([H])[C@H](NC(C)=O)[C@@H](O)C%10)C(=O)O)O)O)C=O)O)O)CO)O</smiles> is A branched amino decasaccharide comprising a sequence of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl, beta-D-glucosyl and 2,5-anydro-D-mannose residues linked sequentially (2->3), (1->4), (1->3), (1->4) and (1->6), to the N-acetyl-glucosaminyl residue of which is linked also (1->6) an alpha-sialyl-(2->3)-beta-D-galactosyl disaccharide unit, while to the 2,5-anhydro-D-mannose residue at the reducing end is also linked (1->4) a further alpha-sialyl(2->3)-beta-D-galactosyl disaccharide unit. Obtained by depolymerisation of the group B Streptococcus (GBS) type III capsular polysaccharide during which process the 2,5-anhydro-D-mannose residue is formed from a the original reducing-end N-acetyl-glucosaminyl residue (PMID:28439022). It has the role of epitope. It is also related to or classified as amino decasaccharide.
The molecule <smiles>C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O</smiles> is a hydroxyflavan that is 3,4-dihydro-2H-chromene which is substituted at positions 3, 5, and 7 by hydroxy groups, and at position 2 by a 3,4,5-trihydroxyphenyl group. It is a hydroxyflavan, a secondary alcohol and a polyphenol.
The molecule <smiles>[In+]</smiles> is indium(1+). It is also related to or classified as monoatomic monocation . It is also related to or classified as monoatomic indium.
The molecule <smiles>O=C(O)C(O)C(O)CC(O)/C=C/CC(O)/C=C/CC(O)/C(=C/C(C(O)/C(=C/C(=C\C(CC(CC)C)C)/CO)/C)C)/C</smiles> is Arthrinic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(C)=C4C(C)(C)[C@@](C)(O)C(C)(C)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> is A deuterated compound that is cholesterol in which the hydrogens at positions 2, 2, 3, 4, 4 and 6 are replaced by deuterium.  It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as C27-steroid, cholestanoid, deuterated compound.
The molecule <smiles>CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O)C(=O)c1c(O)ccc(Cl)c1[C@@]3(C)O</smiles> is A member of the class of tetracyclines with formula C22H23ClN2O8 isolated from Streptomyces aureofaciens. It has the role of calcium ionophore. It has the role of antiprotozoal drug. It has the role of antibacterial drug. It has the role of fluorescent probe. It is a conjugate acid of chlortetracycline(1-). It is also related to or classified as tertiary alpha-hydroxy ketone .  It is also related to or classified as monocarboxylic acid amide .   It is also related to or classified as tertiary alcohol . It is also related to or classified as tetracyclines, tertiary amino compound, monochlorobenzenes.
The molecule <smiles>[C@@H]([C@@H]([C@@H](C(=O)O)O)O)([C@H](C(=O)O)O)O</smiles> is a hexaric acid resulting from formal oxidative ring cleavage of allose. It is a conjugate acid of an allarate(1-).
The molecule <smiles>CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)N)O</smiles> is puromycin derivative that lacks the methoxyphenylalanyl group on the amine of the sugar ring. It is a 3'-deoxyribonucleoside and a member of adenosines.
The molecule <smiles>C[C@@](CCOP(=O)([O-])OP(=O)([O-])[O-])(CC(=O)[O-])O</smiles> is an organophosphate oxoanion arising from deprotonation of carboxylic acid and phosphate functions of (R)-5-diphosphomevalonic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a (R)-5-diphosphomevalonic acid.
The molecule <smiles>OC(CCCCCC/C=C\C/C=C\C/C=C\CC)C(O)=O</smiles> is 2-HoTrE. It is also related to or classified as 2-hydroxy fatty acid . It is also related to or classified as octadecatrienoic acid.
The molecule <smiles>O(C(=O)CCCCCCCCCCCCCCC)[C@H](COC(CCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCC</smiles> is A triacyl-sn-glycerol in which the which the acyl groups at positions 1, 2 and 3 are specified as tetradecanoyl, hexadecanoyl and octadecanoyl respectively. It has the role of human blood serum metabolite. It is also related to or classified as triacyl-sn-glycerol . It is also related to or classified as triacylglycerol 48:0 .
The molecule <smiles>CC(=O)N[C@@H](CCCC(=O)O)C(=O)O</smiles> is an N-acetyl-L-amino acid consisting of L-2-aminoadipic acid carrying an N-acetyl substituent. It has a role as a human metabolite. It is a conjugate acid of a N-acetyl-L-2-aminoadipate(2-).
The molecule <smiles>CC1=CC=CC=C1NC(=[NH+]C2=CC=CC=C2C)N.CC1=CC=CC=C1NC(=[NH+]C2=CC=CC=C2C)N.C1=CC=C2C(=C1)C3=NC4=NC(=NC5=C6C=CC=CC6=C([N-]5)N=C7C8=C(C(=CC=C8)S(=O)(=O)[O-])C(=N7)N=C2[N-]3)C9=C4C=CC=C9S(=O)(=O)[O-].[Cu]</smiles> is a guanidinium salt that is the bis[1,3-di(2-tolyl)guanidinium] salt of a copper phthalocyanine-disulfonic acid. A dye that is soluble in alcohols and phospholipids and is used to demonstrate myelin. It has a role as a fluorochrome and a histological dye. It is a guanidinium salt and an organosulfonate salt. It contains a Luxol fast blue MBS(2-).
The molecule <smiles>COC1=NC=C(F)C=C1CNC2=NC(F)=C(CC3=CNC4=NC=C(C)C=C43)C=C2</smiles> is pLX5622 is a highly selective brain penetrant and orally active CSF1R inhibitor. PLX5622 allows for extended and specific microglial cells elimination, preceding and during pathology development. PLX5622 demonstrates desirable PK properties in varies animals. PLX5622 is mostly used in the way of feed free diet. It is also related to or classified as organic molecular entity.
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)F)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9S,10S)-9-[(dimethylamino)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]-3-(4-fluorophenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C=CC(=C4C3=O)O)O)O)O</smiles> is (1R,2R,4S)-2-ethyl-2,4,5,7,10-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylic acid methyl ester. It is also related to or classified as p-quinones, tetracenes.
The molecule <smiles>ClC1=C(O)C=C2CC(=CC=C[C@@H](OC)[C@]3(O)NC(O[C@H]([C@H]([C@H]4[C@]([C@H](CC(N(C1=C2)[C@H]5O[C@H]([C@H](OC(=O)N)[C@H]([C@@H]5O)O)CO)=O)OC(=O)NC)(O4)C)C)C3)=O)C</smiles> is Ansacarbamitocin D. It is also related to or classified as O-acyl carbohydrate, fatty acid derivative.
The molecule <smiles>C1=CC(=C2C(=C1Cl)[C@@]([C@@]3(C(C2=O)=C([C@]4([C@@](C3)([C@@H](C(=C(C4=O)C(N)=O)[O-])[NH+](C)C)[H])O)O)[H])(C)O)[O-]</smiles> is an organic anion that is the major structure of chlortetracycline at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as organic anion.
The molecule <smiles>C1=CC=C2C(=C1)N=CO2</smiles> is a benzoxazole in which the benzene ring is fused to a 1,3-oxazole ring across positions 4 and 5. It is a mancude organic heterobicyclic parent and a member of 1,3-benzoxazoles.
The molecule <smiles>C=12C(=CC=CC1)NC=C2/C=C\[N+]#[C-]</smiles> is A 3-(2-isocyanovinyl)indole in which the double bond of the isocyanovinyl group has Z (cis-) configuration. An antibacterial agent isolated from a species of Pseudomonas. It has the role of antibacterial agent. It has the role of bacterial metabolite. It is also related to or classified as 3-(2-isocyanovinyl)indole .
The molecule <smiles>CCCCCCCCCCCCCCCCC[C@H](CC(=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)O</smiles> is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxyicosananoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (R)-3-hydroxyicosanoyl-CoA(4-).
The molecule <smiles>O=C(C1=CC=C(C=C1)Cl)N[C@H]2CN3CCC2CC3.[H]Cl</smiles> is pNU-282987 is a potent alpha7 nicotinic acetylcholine receptor (nAChR) agonist. PNU-282987 is also a functional antagonist of the 5-HT3 receptor. PNU-282987 can be used for the research of central and peripheral nervous systems. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-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>C1=CC=C(C=C1)CC2=C(N3C=C(N=C(C3=N2)CC4=CC=CC=C4)C5=CC=C(C=C5)O)O</smiles> is a member of phenols and an imidazopyrazine. It has a role as a luciferin. It derives from a hydride of an imidazo[1,2-a]pyrazine.
The molecule <smiles>C1=CC(=CC(=C1)O)C(=O)C2=C(C=C(C=C2[O-])O)O</smiles> is a phenolate anion that is the conjugate base of 2,3',4,6-tetrahydroxybenzophenone, obtained by deprotonation of the phenolic hydroxy group at position 2; major species at pH 7.3. It is a conjugate base of a 2,3',4,6-tetrahydroxybenzophenone.
The molecule <smiles>O[C@H]1CO[C@@H](O)[C@H](O)[C@H]1O</smiles> is A L-arabinopyranose with an alpha-configuration at the anomeric position. It is also related to or classified as L-arabinopyranose .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCC(C)CC)O</smiles> is a ceramide obtained by formal condensation of the carboxy group of henicosanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a ceramide and a Cer(d38:1). It derives from a 14-methylhexadecasphingosine and a henicosanoic acid.
The molecule <smiles>NC(=O)C1(CC[NH+](CCCC(=O)c2ccc(F)cc2)CC1)[NH+]1CCCCC1</smiles> is an ammonium ion resulting from the protonation of both of the tertiary amino groups of pipamperone. It is a conjugate acid of pipamperone. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>N1(C2=C(C(NC(=N2)N)=O)N=C1)[C@@H]3O[C@H](COP(OP(O[C@@H]4[C@H]([C@@H]([C@H](O)[C@H](O4)C)O)O)([O-])=O)([O-])=O)[C@H]([C@H]3O)O</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-6-deoxy-alpha-D-altrose; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>C(\C=C/C=C/C=C/[C@H]([C@@H](O)CCCC(=O)O)SC[C@H](NC(CC[C@H](N)C(=O)O)=O)C(=O)NCC(=O)O)CCCCCCC</smiles> is A leukotriene that is (5S,7E,9E,11Z)-5-hydroxyicosa-7,9,11-trienoic acid in which a glutathionyl group is attached at position 6 via a sulfide linkage. It has the role of mouse metabolite. It has the role of rat metabolite. It is a conjugate acid of leukotriene C3(2-). It is also related to or classified as organic sulfide .  It is also related to or classified as leukotriene . It is also related to or classified as glutathione derivative.
The molecule <smiles>O=C(O[C@@H](CC(=O)O)C)C1=C(O)C=C(OC)C=C1C[C@H](OC(=O)C[C@H](OC(=O)C2=C(O)C=C(O)C=C2C[C@H](OC(=O)C[C@H](O)C)C)C)C</smiles> is Calcaride E. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C1=CC=NC(=C1)C2=CC=CC=N2</smiles> is a bipyridine in which the two pyridine moieties are linked by a bond between positions C-2 and C-2'. It has a role as a ligand.
The molecule <smiles>O1C2CC3C4(C(CC(=O)C3C(C2)C1=O)C(OC(C4)C=5C=COC5)=O)C</smiles> is Diosbulbin D. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[H]O[Te](O[H])(O[H])(O[H])(O[H])O[H]</smiles> is orthotelluric acid. It is a conjugate acid of orthotellurate(1-). It is also related to or classified as tellurium oxoacid.
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](OC2O)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)N)O)O)O</smiles> is a branched amino trisaccharide consisting of D-galactose having an alpha-L-fucosyl residue at the 2-position and an alpha-D-galactosaminyl residue at the 3-position. It is an amino trisaccharide and a galactosamine oligosaccharide.
The molecule <smiles>C1CN(CCC1C(=O)NCC(=O)N2CCC(CC2)C(=O)NCCOCCOCCC(=O)NC(CCCCNC(=O)C3=CC=C(O3)[N+](=O)[O-])C(=O)N)C(=O)CCOCCOCCNC(=O)CCCC4=CNC5=CC=CC=C54</smiles> is a tripeptide that consists of a glycine residue flanked by two piperidine-4-carboxylic acid units (connected via amide linkages) where the amino terminus is acylated by a 3-[2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl group and the carboxy terminus is formally condensed with the amino group of 3-[2-(2-aminoethoxy)ethoxy]propanoic acid, the carboxy group of which is in turn formally condensed with the alpha-amino group of N(6)-5-nitrofuroyllysine. It is a C-nitro compound, a member of furans, a member of indoles, a polyether and a tripeptide.
The molecule <smiles>[H]O[Te]([O-])([O-])([O-])([O-])[O-]</smiles> is orthotellurate(5-). It is a conjugate acid of orthotellurate(6-). It is also related to or classified as orthotellurate ion.
The molecule <smiles>CC1(C)C(C(O)=O)C1(C)C</smiles> is A monocarboxylic acid consisting of cyclopropanecarboxylic acid having four methyl substituents. Its functional parent is cyclopropanecarboxylic acid. It is also related to or classified as monocarboxylic acid.
The molecule <smiles>OC1(C(O)C2=C(CC(C3=C(C1)C(OC3=O)=O)CCCCC)C(OC2=O)=O)CCCC</smiles> is Castaneiolide. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is 3alpha-hydroxy-5beta-androstan-17-one 3-glucosiduronic acid. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is 3alpha-hydroxy-5beta-androstan-17-one. It is also related to or classified as steroid glucosiduronic acid.
The molecule <smiles>[Tm]</smiles> is thulium atom. It is also related to or classified as lanthanoid atom . It is also related to or classified as f-block element atom.
The molecule <smiles>CC(=O)N(CCCC[C@@H](C(=O)[O-])NC(=O)CC(CC(=O)[O-])(C(=O)[O-])O)O</smiles> is a tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of N(alpha)-citryl-N(epsilon)-acetyl-N(epsilon)-hydroxylysine. It is a conjugate base of a N(alpha)-citryl-N(epsilon)-acetyl-N(epsilon)-hydroxylysine.
The molecule <smiles>O([C@H]1[C@H](O)[C@H](O)[C@@H](O[C@@H]1CO)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> is an alpha-D-Manp-(1->4)-D-Manp in which the carbon bearing the anomeric hydroxy group has beta configuration. Its functional parent is beta-D-mannose. Its functional parent is alpha-D-mannose. It is also related to or classified as alpha-D-Manp-(1->4)-D-Manp .
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)CNC2=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(O)=O</smiles> is A heterodetic cyclic peptide composed of 65 amino acids joined in sequence and cyclised by three disulfide bridges between cysteine residues 6-14, 16-28 and 22-39. It is a highly specific inhibitor of thrombin and used as an anticoagulant in patients to prevent venous thromboembolism. Its amino acid sequence differs from natural hirudin by lack of sulfate group on Tyr-63. It has the role of anticoagulant. It has the role of EC 3.4.21.5 (thrombin) inhibitor. It is also related to or classified as polypeptide .  It is also related to or classified as organic disulfide . It is also related to or classified as heterodetic cyclic peptide.
The molecule <smiles>O=C1N2[C@H](C(=O)N3[C@@]1(O)[C@@H](O)[C@@]4(C(=O)N(/C=C/C(OO)(C)C)C5=C4C=CC(=C5)OC)[C@@H]3C=C(C)C)CCC2</smiles> is Spirotryprostatin E. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(\C=C/C=C/C=C/[C@H]([C@@H](O)CCCC(=O)[O-])SC[C@H](NC(CC[C@H]([NH3+])C(=O)[O-])=O)C(=O)NCC(=O)[O-])CCCCCCC</smiles> is A leukotriene anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of leukotriene C3; major species at pH 7.3. It is also related to or classified as tricarboxylic acid dianion, peptide anion, leukotriene anion.
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O)N</smiles> is a tetrapeptide composed of L-alanine, two L-leucine units, and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-leucine and a L-serine.
The molecule <smiles>[Sn++]</smiles> is tin(2+).  It is also related to or classified as monoatomic dication . It is also related to or classified as tin cation, divalent metal cation.
The molecule <smiles>CC(C)CCCCCCCCCC/C=C\\C(=O)O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is cis-2-pentadecenoic acid in which one of the hydrogens at position 14 has been replaced by a methyl group. It is a monounsaturated fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a long-chain fatty acid.
The molecule <smiles>CC1=CC(=C(C(=C1OCC=C(C)C)C=O)C(=O)C2=C(C=CC(=C2O)CC=C(C)C)O)O</smiles> is a member of the class of benzophenones that is benzophenone in which one of the phenyl groups is substituted by a 3,3-dimethylallyl group at position 3 and by hydroxy groups at positions 2 and 6, while the other is substituted by a formyl group at position 2, a 3,3-dimethylallyloxy group at position 3, a methyl group at position 4, and a hydroxy group at position 6. It is an aldehyde, a member of phenols, a member of benzophenones, a member of resorcinols and an arugosin A. It is a tautomer of an arugosin A (lactol form).
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[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]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)-alpha-D-Man group and at position 6 by an alpha-D-Man-(1->6)-alpha-D-Man group. It is also related to or classified as amino sugar, amino heptasaccharide, amino oligosaccharide.
The molecule <smiles>O[C@H]1COC(O)[C@H](O)[C@H]1O</smiles> is the six-membered ring form of L-arabinose. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is also related to or classified as L-arabinose .
The molecule <smiles>CCOC(=O)CSC1=NC2=C(C(=O)N1C3CCN(CC3)C(=O)OCC)SC=C2</smiles> is 4-[2-[(2-ethoxy-2-oxoethyl)thio]-4-oxo-3-thieno[3,2-d]pyrimidinyl]-1-piperidinecarboxylic acid ethyl ester. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.