mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)NC(=O)[C@H](CC3=CC=C(C=C3)F)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(C)C)NC(=O)CN)O</smiles> is a fifteen-membered glycopeptide comprising glycyl, homoleucyl, alanyl, glycyl, 4-fluorophenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
The molecule <smiles>[H][C@@]1(CNC(=O)C2=CC(Cl)=C(N)C=C2OCC)CN(CC2=CC=C(F)C=C2)CCO1</smiles> is A 4-amino-5-chloro-2-ethoxy-N-({4-[(4-fluorophenyl)methyl]morpholin-2-yl}methyl)benzamide that has (R)-configuration. It is also related to or classified as 4-amino-5-chloro-2-ethoxy-N-({4-[(4-fluorophenyl)methyl]morpholin-2-yl}methyl)benzamide .
The molecule <smiles>CCOC(=O)C1=C(NC(=S)C(=C1)C#N)C</smiles> is 5-cyano-2-methyl-6-sulfanylidene-1H-pyridine-3-carboxylic acid ethyl ester. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1-(1Z-alkenyl)-2-acyl-sn-glycero-3-phospho-L-serine(1-) in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a conjugate base of a 1-(1Z-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine.
The molecule <smiles>S(=O)(=O)(N)CC(=O)N[C@]1(C(=O)O)[C@H]2[C@H](C(C(=O)N)=CN(C2)C)C[C@@H]1O</smiles> is Altemicidin. It is a conjugate acid of altemicidin(1-). It is also related to or classified as N-acyl-L-amino acid.
The molecule <smiles>O=C1O[C@H](CCCC[C@H](C/C(=C/C(=C/C(=O)O[C@H]([C@@H](C(=O)O)CO)CCCC[C@H](C/C(=C/C(=C/C(=O)O)/C)/C)C)/C)/C)C)[C@H]1CO</smiles> is Fusariumester B. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>[38S]</smiles> is the radioactive isotope of sulfur with relative atomic mass 37.97116 and half-life of 170.3 min. It is also related to or classified as sulfur atom .
The molecule <smiles>COC1=CC=CC2=C1C(=CN2)C/C(=N/OS(=O)(=O)[O-])/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is an indolylmethylglucosinolate that is the conjugate base of 4-methoxyglucobrassicin, obtained by deprotonation of the sulfo group. It is a conjugate base of a 4-methoxyglucobrassicin.
The molecule <smiles>CN1CCC[C@H]1C2=CNC(=O)C=C2</smiles> is a 6-hydroxynicotine. It derives from a (S)-nicotine. It is a conjugate base of a (S)-6-hydroxynicotinium(1+). It is an enantiomer of a (R)-6-hydroxynicotine.
The molecule <smiles>CSC</smiles> is A methyl sulfide in which the sulfur atom is substituted by two methyl groups. It is produced naturally by some marine algae. It has the role of marine metabolite. It has the role of Escherichia coli metabolite. It has the role of bacterial xenobiotic metabolite. It has the role of EC 3.5.1.4 (amidase) inhibitor. It has the role of algal metabolite. It is also related to or classified as aliphatic sulfide.
The molecule <smiles>CC1(C)CC(=O)N(CCCCN2CCN(CC2)C2=NC=CC=N2)C(=O)C1</smiles> is A member of the class of piperidones that is piperidine-2,6-dione substituted by a 4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl group at position 1 and two methyl groups at position 4. It has the role of antidepressant. It has the role of anxiolytic drug. It has the role of serotonergic agonist. It is also related to or classified as pyrimidines, N-alkylpiperazine, piperidones.
The molecule <smiles>CCC1C(O1)C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O</smiles> is an EpETE obtained by formal epoxidation of the 17,18-double bond of all-cis-5,8,11,14,17-icosapentaenoic acid. It has a role as a metabolite. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a 17,18-EETeTr(1-).
The molecule <smiles>[31P]</smiles> is the stable isotope of phosphorus with relative atomic mass 30.973762 and nuclear spin (1)/2. It is also related to or classified as phosphorus atom .
The molecule <smiles>CCS(=O)(=O)N1[C@H]([C@@H]([C@H]1C#N)C2=CC=C(C=C2)C#CC3=CC=CC=C3F)CO</smiles> is (2S,3R,4R)-1-ethylsulfonyl-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC/C=C\\C[C@@H]1[C@@H](C=CC1=O)CCCCCCCC(=O)O</smiles> is the (9R,13R)-diastereomer of 12-oxophytodienoic acid. It is an oxo carboxylic acid, a carbocyclic fatty acid and an unsaturated fatty acid. It is a conjugate acid of a (9R,13R)-12-oxophytodienoate.
The molecule <smiles>CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O</smiles> is a vinca alkaloid, an indole alkaloid fundamental parent, a methyl ester, an acetate ester, a tertiary alcohol, a tertiary amino compound, an organic heterotetracyclic compound and an organic heteropentacyclic compound.
The molecule <smiles>CCCC(=O)NCC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of butyrylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a butyrylglycine.
The molecule <smiles>[C@@]12([C@]3([C@](C[C@@]1([C@]4([H])CC[C@H]([C@]4(C3)[H])C)C=O)(C=C2C(C)C)[H])CO[C@]5([C@H]([C@@H]([C@@H]([C@H](O5)C)OC)O)O)[H])C(O)=O</smiles> is an antifungal metabolite of Sordaria araneosa that inhibits protein synthesis. It has a tetracyclic diterpene glycoside structure. It has the role of antifungal agent. It has the role of protein synthesis inhibitor. It is also related to or classified as glycoside . It is also related to or classified as tetracyclic diterpenoid, monosaccharide derivative.
The molecule <smiles>CCCn1c(CO)ccc1C=O</smiles> is an N-substituted pyrraline that is pyrraline in which the hydrogen attached to the pyrrole nitrogen has been replaced by a propyl group. It is also related to or classified as N-substituted pyrraline .
The molecule <smiles>[Fe](O)(O)O</smiles> is ferric hydroxide. It is also related to or classified as transition element molecular entity, metallic base.
The molecule <smiles>CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl.C[C@@H](CO)O.O</smiles> is a hydrate that consists of dapagliflozin compounded with (S)-propylene glycol and hydrate in a (1:1:1) ratio. Used to improve glycemic control, along with diet and exercise, in adults with type 2 diabetes. It has a role as a hypoglycemic agent and a sodium-glucose transport protein subtype 2 inhibitor. It contains a dapagliflozin and a (S)-propane-1,2-diol.
The molecule <smiles>C1C(OC2=CC=CC=C2O1)C3=CSC4=C3C(=NC=N4)Cl</smiles> is 4-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-yl)thieno[2,3-d]pyrimidine. It is also related to or classified as thienopyrimidine . It is also related to or classified as benzodioxine.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COS(=O)(=O)[O-])O)O)O)[NH3+])O</smiles> is zwitterionic form of psychosine sulfate arising from transfer of a proton from the sulfo to the amino group; major species at pH 7.3. It is a tautomer of a psychosine sulfate.
The molecule <smiles>C1CC(=O)O[C@@H]1C(=O)O</smiles> is a butan-4-olide obtained by formal intramolecular condensation between the 2-hydroxy and 4-carboxy groups of (S)-2-hydroxyglutaric acid It is a butan-4-olide and a monocarboxylic acid. It derives from a (S)-2-hydroxyglutaric acid. It is a conjugate acid of a (S)-alpha-hydroxyglutarate-gamma-lactone.
The molecule <smiles>C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)C3=CC=C(C=C3)F)Br)[C@@H](C)CO</smiles> is N-[[(2S,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-fluoro-N-methylbenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CCOC1=CC(N)=C(Cl)C=C1C(=O)NCC1CN(CC2=CC=C(F)C=C2)CCO1</smiles> is A benzamide resulting from the formal condensation of the carboxy group of 4-amino-5-chloro-2-ethoxybenzoic acid with the amino group of 1-[4-(4-fluorobenzyl)morpholin-2-yl]methanamine. It is also related to or classified as secondary carboxamide .       It is also related to or classified as monofluorobenzenes . It is also related to or classified as benzamides, aromatic ether, morpholines, substituted aniline, tertiary amino compound, monochlorobenzenes.
The molecule <smiles>CC(=C)C(=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 an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of methacrylic acid. It has a role as a human metabolite and a mouse metabolite. It derives from a methacrylic acid and a coenzyme A. It is a conjugate acid of a methacrylyl-CoA(4-).
The molecule <smiles>N([H])([H])[H]</smiles> is A (13)N-modified compound that is ammonia that has a (13)N isotope as the nitrogen atom. (13)N decays with a half-life of ten minutes to (13)C, emitting a positron. Used in diagnostic Positron Emission Tomography (PET) imaging. It has the role of radioactive imaging agent. It is also related to or classified as (13)N-modified compound.
The molecule <smiles>CN1C2=CC=CC=C2N=C1NCC3=C(C=C(C=C3)OC)O</smiles> is 5-methoxy-2-[[(1-methyl-2-benzimidazolyl)amino]methyl]phenol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)OC(=O)CCCCCCCC(=O)O</smiles> is a 2-acyl-sn-glycero-3-phosphocholine obtained by formal condensation of one of the carboxy groups of azelaic acid with the 1-hydroxy group of sn-glycero-3-phosphocholine. It has a role as a plant metabolite. It derives from a nonanedioic acid. It is a conjugate acid of a 2-azelaoyl-sn-glycero-3-phosphocholine(1-).
The molecule <smiles>CCCCC/C=C\\C=C\\C(=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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2-trans,4-cis)-deca-2,4-dienoic acid. It is a medium-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and a (2E,4Z)-dienoyl-CoA. It derives from a coenzyme A. It is a conjugate acid of a (2E,4Z)-deca-2,4-dienoyl-CoA(4-).
The molecule <smiles>[28Al]</smiles> is the radioactive isotope of aluminium with relative atomic mass 27.981910 and half-life of 2.25 min. It is also related to or classified as aluminium atom .
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(4R,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@@H](C(=O)[O-])N</smiles> is the alpha-amino-acid anion resulting from the removal of the proton from the carboxylic acid group of L-thyroxine. It is a monocarboxylic acid anion and an alpha-amino-acid anion. It is a conjugate base of a L-thyroxine.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)CO)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)O)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[C@H]8[C@H]([C@@H]([C@@H]([C@@H](O8)C)O)O)O)O)NC(=O)C)O)NC(=O)C)O)O)O</smiles> is a branched amino oligosaccharide comprising two fucosyl residues, three galactose residues and two N-acetylglucosamine residues, with a glucose residue at the reducing end, in the arrangement shown. It is an amino oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>FC(F)(F)C=1C(=CN=C(OC)C1)C(=O)N</smiles> is 6-methoxy-4-(trifluoromethyl)nicotinamide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C</smiles> is (4R,7R,8S)-14-(methanesulfonamido)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCC[N+](C)(C)CCOC1=CC=C(Cl)C=C1</smiles> is an aromatic ether that is 4-chlorophenol in which the hydroxy group is replaced by a 2-[dodecyl(dimethyl)azaniumyl]ethoxy group. It has the role of antiseptic drug. It is also related to or classified as quaternary ammonium ion . It is also related to or classified as aromatic ether, monochlorobenzenes.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O</smiles> is A 1-acyl-sn-glycerol 3-phosphate having palmitoyl as the acyl group. It is a conjugate acid of 1-palmitoyl-sn-glycerol 3-phosphate(2-). It is also related to or classified as 1-acyl-sn-glycerol 3-phosphate . It is also related to or classified as 1-palmitoylglycerol 3-phosphate .
The molecule <smiles>COC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)O</smiles> is a 7-hydroxyflavonol that is kaempferol substituted by a methoxy group at position 8. It has a role as a plant metabolite. It is a tetrahydroxyflavone, a 7-hydroxyflavonol and a monomethoxyflavone. It derives from a kaempferol.
The molecule <smiles>S(C=1C=C(CCCCCCCCCCCC)C=CC1)(O)(=O)=O</smiles> is A member of the class dodecylbenzenesulfonic acids that is benzenesulfonic acid in which the hydrogen at position 3 of the phenyl ring is substituted by a dodecyl group. It is also related to or classified as dodecylbenzenesulfonic acid.
The molecule <smiles>COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1</smiles> is A trihydroxyflavanone that consists of 3'-methoxyflavanone in which the three hydroxy substituents are located at positions 4', 5, and 7. It has the role of metabolite. It has the role of flavouring agent. Its functional parent is eriodictyol. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as 3'-methoxyflavanones . It is also related to or classified as monomethoxyflavanone, trihydroxyflavanone.
The molecule <smiles>C1=CC(=CC=C1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]</smiles> is an organochlorine compound that is dichloro-substituted acetamide containing a nitrobenzene ring, an amide bond and two alcohol functions. It has a role as an antimicrobial agent, an antibacterial drug, a protein synthesis inhibitor, an Escherichia coli metabolite and a Mycoplasma genitalium metabolite. It is an organochlorine compound, a diol, a C-nitro compound and a carboxamide.
The molecule <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A trisaccharide consisting of two alpha-D-galactopyranose residues and a D-glucopyranose residue joined in sequence by (1->6) glycosidic bonds. Its functional parent is alpha-D-Galp-(1->6)-D-Galp. It is also related to or classified as trisaccharide.
The molecule <smiles>O1[C@H](CC(=O)C=2C1=CC(O)=CC2O)C3=CC(O)=C(OC)C=C3</smiles> is 5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chroman-4-one. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C1C2=CC(=C(C=C2C3C1(COC4=C3C=CC(=C4O)O)O)O)O</smiles> is an organic heterotetracyclic compound 7,11b-dihydroindeno[2,1-c]chromene carrying five hydroxy substituents at positions 3, 4, 6a, 9 and 10. The most important and most used dye in histology, histochemistry, histopathology and in cytology. It has a role as a plant metabolite and a histological dye. It is an organic heterotetracyclic compound, a polyphenol, a tertiary alcohol and an oxacycle.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C(C(COP(=O)(O)O)O)O</smiles> is a member of sn-glycerol 3-phosphates. It derives from a glycerol. It is a conjugate acid of a 1-C-(indol-3-yl)glycerol 3-phosphate(2-).
The molecule <smiles>CC(C)OP(O)(=O)OC(C)C</smiles> is diisopropyl hydrogen phosphate. It is a conjugate acid of diisopropyl phosphate(1-). It is also related to or classified as dialkyl phosphate.
The molecule <smiles>[Br-].CCCCCCCCCCCC[N+](C)(C)CCOC1=CC=C(Cl)C=C1</smiles> is the organic bromide salt of dodeclonium. It is an antispetic drug and an ingredient found in creams such as Phlebocreme and Sedorrhoide which are recommended for use in some painful anal pathologies (hemorrhoidal crisis). It has the role of antiseptic drug. It is also related to or classified as organic bromide salt.
The molecule <smiles>CN(C)C(=N)N=C(N)N.Cl</smiles> is a hydrochloride resulting from the reaction of metformin with one molar equivalent of hydrogen chloride. It has a role as an environmental contaminant, a hypoglycemic agent and a xenobiotic. It contains a metformin(1+).
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino trisaccharide consisting of N-acetylglucosamine having a fucosyl residue attached at the 4-position via an alpha-linkage and a galactosyl residue attached at the 3-position via a beta-linkage. It has the role of epitope. It has the role of antigen. It is also related to or classified as glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>CSCCCCC[C@@H](C(=O)O)N(O)O</smiles> is an N,N-dihydroxy-L-polyhomomethionine in which there are five methylene groups between the alpha-carbon and sulfur atoms. It is a N,N-dihydroxy-L-polyhomomethionine and a N,N-dihydroxytrihomomethionine. It is a conjugate acid of a N,N-dihydroxy-L-trihomomethioninate.
The molecule <smiles>C[C@@]1(CCC(O)=O)C(CC(O)=O)=C2[N+]3=C1CC1=[N+]4[C@@](C)(CC5=C(CCC(O)=O)[C@](C)(CC(O)=O)C6=[N+]5[Co--]34N3C(=C6)[C@@H](CCC(O)=O)[C@](C)(CC(O)=O)[C@]23C)C(CC(O)=O)=C1CCC(O)=O</smiles> is cobalt-precorrin-6A. It is a conjugate acid of cobalt-precorrin-6A(7-). It is also related to or classified as cobalt corrinoid.
The molecule <smiles>O=C(CCCCCCCCCCCCCCCCC)CCCCCCCCCC(O)=O</smiles> is 11-keto-Octacosanoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)C(=O)COC)[C@H](C)CO</smiles> is N-[[(4R,5R)-8-(4-cyanophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide. It is also related to or classified as nitrile . It is also related to or classified as benzenes.
The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)C4=NC=CN=C4)[C@@H](C)CO</smiles> is N-[[(4S,5S)-8-(1-cyclopentenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyrazinecarboxamide. It is also related to or classified as tertiary carboxamide . It is also related to or classified as pyrazines.
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]2O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)OP(=O)([O-])OP(=O)([O-])OC/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)/CC/C=C(\\C)/CCC=C(C)C)CO)C)O)O)O)O)O</smiles> is a doubly-charged organophosphate oxoanion resulting from the removal of two protons from the diphosphate group of alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate It is a conjugate base of an alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3OS(=O)(=O)O)NS(=O)(=O)O)O)COS(=O)(=O)O)O)O)COS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C(=O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COS(=O)(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@@H](O6)C(=O)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COS(=O)(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@@H](O8)C(=O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)COS(=O)(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)C(=O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O[C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)O)O</smiles> is a heparin dodecasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, alpha-L-idopyranuronosyl, 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA-GlcNAc6S-GlcA-GlcNS3S6S. It is a heparin dodecasaccharide, an amino oligosaccharide and an oligosaccharide sulfate.
The molecule <smiles>O=C[C@@H](N)CC=1C=CC(=CC1)O</smiles> is an amino aldehyde that is L-tyrosine in which the carboxy group has undergone formal redution to give the corrresponding aldehyde.  It is also related to or classified as phenols . It is also related to or classified as amino aldehyde, primary amino compound.
The molecule <smiles>C(C)(C)[C@H]1[C@H](OC(=O)C2=C(O)C=CC=C2)C[C@@H](CC1)C</smiles> is menthyl salicylate. Its functional parent is salicylic acid. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)C</smiles> is the all-trans-isomer of geranylgeranyl diphosphate. It has a role as a mouse metabolite. It is a conjugate acid of a 2-trans,6-trans,10-trans-geranylgeranyl diphosphate(3-).
The molecule <smiles>[H][C@@]1(O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> is dianion of ADP-D-glycero-beta-D-manno-heptose arising from deprotonation of both free OH groups of the diphosphate. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>C[C@@H]([C@]12CCCN3[C@H]1[C@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC)O</smiles> is a monoterpenoid indole alkaloid that is (+)-vincadifformine which carries a hydroxy group at position 19S. A natural product found in several plant species including Alstonia venenata and Catharanthus trichophyllus. It has a role as a plant metabolite. It is a methyl ester, an Aspidosperma alkaloid, an alkaloid ester, a monoterpenoid indole alkaloid, an organic heteropentacyclic compound, a secondary alcohol, a secondary amino compound and a tertiary amino compound. It is a conjugate base of a (+)-minovincinine(1+). It is an enantiomer of a (-)-minovincinine.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino trisaccharide consisting of alpha-L-fucose, beta-D-galactose and N-acetyl-D-glucosamine residues joined by sequential (1->2)- and (1->3)-linkages. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino trisaccharide.