mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphate in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and oleoyl respectively. It derives from an oleic acid. It is a conjugate acid of a 1-[(1Z)-octadecenyl]-2-oleoyl-sn-glycero-3-phosphate(2-).
The molecule <smiles>C1(C2=C(C(=CC(=C2)C([O-])=O)OC)O)=C(C(=CC(=C1)C(=O)[O-])OC)O</smiles> is major microspecies at pH 7.3. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as aromatic carboxylate .
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO</smiles> is (8S,9R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CCC[C@H](C(=O)[O-])[NH3+])C(=O)[O-])CO</smiles> is a cephalosporin carboxylic acid anion that is the conjugate base of deacetylcephalosporin C, arising from deprotonation of both carboxy groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a deacetylcephalosporin C.
The molecule <smiles>C1(=C(C=CC(=C1)C)C)C=2C(NC3(C2O)CCC(CC3)OC)=O</smiles> is an azaspiro compound that is spirotetramat in which the carbonate ester group has been hydrolysed to the corresponding hydroxy group. It is the active insecticide of the proinsecticicde spirotetramat. It has the role of insecticide. It has the role of agrochemical. It has the role of EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor.   It is also related to or classified as ether . It is also related to or classified as enol . It is also related to or classified as tetramic acids, benzenes, azaspiro compound, organic hydroxy compound.
The molecule <smiles>CCOC(=O)N(C)C[C@H]1[C@@H](CN(C(=O)CCCN2C=C(CO1)N=N2)[C@@H](C)CO)C</smiles> is N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid ethyl ester. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1C23C(OC(=O)C12)(C4(O)C(O)(C(=O)C3(C)C)CC=5C6=C4C(OC(C6(CCC5)C)C=7C=COC7)=O)C</smiles> is Dukunolide A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
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]2OC[C@@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)NC(=O)C)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)NC(=O)C)O)CO)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)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)CO)O)O)NC(=O)C)O)CO)O)O)CO)O)O</smiles> is a branched amino octasaccharide that consists of the linear tetrasaccharide beta-D-Xyl-(1->2)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-GlcNAc in which the Man residue is substituted at positions 3 and 6 by beta-D-GlcNAc-(1->2)-alpha-D-Man groups. It is a glucosamine oligosaccharide, an oligosaccharide derivative and an amino octasaccharide.
The molecule <smiles>[H]C(=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of 4-tert-butyl-2-{-3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)-1,3-dihydro-2H-indol-2-ylidene]prop-1-en-1-yl}-7-[ethyl(3-sulfopropyl)amino]chromenium. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>S(OC1C(O)(O)C23N(C1)C(=NC(C3N=C(N2)N)COC(=O)NS(O)(=O)=O)N)(O)(=O)=O</smiles> is Protogonyautoxin I. It has the role of marine metabolite. It is also related to or classified as organic heterotricyclic compound.
The molecule <smiles>O[C@H]1[C@@H](O)C(Cl)=CC=C1Cl</smiles> is 3,6-dichloro-cis-cyclohexa-3,5-diene-1,2-diol. Its functional parent is cis-cyclohexa-3,5-diene-1,2-diol. It is also related to or classified as organochlorine compound .
The molecule <smiles>O[C@H]1[C@H](O)[C@](O)(COP(O)(O)=O)O[C@@H]1COP(O)(O)=O</smiles> is A D-fructofuranose 1,6-bisphosphate with an alpha-configuration at the anomeric position. Its functional parent is alpha-D-fructofuranose. It is a conjugate acid of alpha-D-fructofuranose 1,6-bisphosphate(4-). It is also related to or classified as D-fructofuranose 1,6-bisphosphate .
The molecule <smiles>C1=C(C(=CC(=C1O)O)O)CC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of 2,4,5-trihydroxyphenylacetic acid, obtained by deprotonation of the carboxy group; major microspecies at pH 7.3. It derives from a phenylacetate. It is a conjugate base of a 2,4,5-trihydroxyphenylacetic acid.
The molecule <smiles>[H][Sn]([H])(CCCC)CC(O)CC</smiles> is A 1-stannylbutan-2-ol carrying a butyl substituent on the tin atom. It is also related to or classified as 1-stannylbutan-2-ols.
The molecule <smiles>[NH3+]CCCC[C@H](NC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)[O-]</smiles> is N-oleoyl-L-lysine zwitterion. Its functional parent is oleate. It is also related to or classified as N-(fatty acyl)-L-lysine zwitterion .
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C(=O)C=3C(OC2C4=CC=C(O)C(=C4)O)=CC(O[C@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C)=CC3O)CO</smiles> is quercetin 3-O-beta-D-glucopyranosyl-7-O-alpha-L-rhamnopyranoside.  It is also related to or classified as alpha-L-rhamnoside . It is also related to or classified as trihydroxyflavone, quercetin O-glucoside.
The molecule <smiles>O1[C@]2(O)[C@@]3([C@@]([C@H]([C@](C2=O)(C=C3[C@]4(OC=5C(C(=O)C4)=C(O)C=C(O)C5)[H])[H])C6=CC(OC)=C(O)C=C6)(C1)[H])[H]</smiles> is Silymonin.  It is also related to or classified as alkylbenzene . It is also related to or classified as ring assembly.
The molecule <smiles>CC(C)C1=C(C=C2C(=C1)C(=O)C[C@@H]3[C@@]2(CCC[C@]3(C)CO)O)O</smiles> is a tricyclic diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a cyclic terpene ketone, a tricyclic diterpenoid and a member of phenols.
The molecule <smiles>C=1(C(=NC=2N(C1)N=C(C2)O)C)C(OCC)=O</smiles> is A member of the class of pyrazolopyrimidines that is pyrazophos in which the the thiophosphate group has been hydrolysed to the corresponding hydroxy group. The active fungicide of the profungicide pyrazophos. It has the role of fungicide. It has the role of insecticide. It has the role of phospholipid biosynthesis inhibitor. It has the role of antifungal agrochemical. It is also related to or classified as ethyl ester . It is also related to or classified as organic hydroxy compound, pyrazolopyrimidine.
The molecule <smiles>O1C(=NC(=C(N(C)C)C)C1=O)C2=CC=CC=C2</smiles> is 4-[1-(dimethylamino)ethylidene]-2-phenyl-1,3-oxazol-5(4H)-one. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C([C@@H]([C@H](C=O)O)O)C(=O)C(=O)[O-]</smiles> is the anion resulting from the removal of a proton from the carboxylic acid group of 5-dehydro-4-deoxy-D-glucuronic acid. It is a conjugate base of a 5-dehydro-4-deoxy-D-glucuronic acid.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])[C@H](O)[C@@]1(O)CO</smiles> is zwitterionic form of O-(1->4)-alpha-L-dihydrostreptosylstreptidine 6-phosphate arising from transfer of two protons from the phosphate to the guanidino groups; major species at pH 7.3. It is also related to or classified as zwitterion .
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=C(C=C3)C)[C@@H](C)CO</smiles> is (8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1CC(C/C=C(/CC(=O)C=C(C)C)\C)C(C1=O)=C</smiles> is anthecotulide. Its functional parent is alpha-methylene gamma-butyrolactone. It is also related to or classified as butan-4-olide.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialotriaosylceramide consisting of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/20:0). It has a role as a mouse metabolite. It derives from an icosanoic acid.
The molecule <smiles>[H][C@]12NC(N[C@@H]3O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]3NC(=O)C[C@H](CCCNC(=O)C[C@@H](N)CCCNC(=O)C[C@@H](N)CCCN)NC(C)=O)=N[C@]1([H])C(=O)NC[C@H]2O</smiles> is Nbeta-acetylstreptothricin D. It has the role of metabolite. It is also related to or classified as amino sugar.
The molecule <smiles>Nc1ccccc1S(O)(=O)=O</smiles> is an aminobenzenesulfonic acid carrying an amino group at position 2. It is a conjugate acid of 2-aminobenzenesulfonate. It is also related to or classified as aminobenzenesulfonic acid.
The molecule <smiles>CCN(CC)C(=S)SSC(=S)N(CC)CC</smiles> is an organic disulfide that results from the formal oxidative dimerisation of N,N-diethyldithiocarbamic acid. A multi-enzyme inhibitor that is used in alcohol aversion therapy and also exhibits anticancer properties. It has a role as an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor, an angiogenesis inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an EC 3.1.1.1 (carboxylesterase) inhibitor, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, a fungicide, an apoptosis inducer, a NF-kappaB inhibitor and an antineoplastic agent.
The molecule <smiles>O1[C@@]2(C([C@@]3([C@]4(C(C2)=C([C@@]5([C@H](OC(=O)C)C4)C(OC(=O)C=C5)(C)C)C)C)[C@](O)([C@@H](OC3=O)C)C1=O)=C)C</smiles> is Isoaustin. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>CC(=O)N(O)CCCP(O)(O)=O</smiles> is FR 900098. It is a conjugate acid of FR-900098(1-). It is also related to or classified as phosphonoacetic acid .
The molecule <smiles>[H][C@]12N\C(N[C@]1([H])C(=O)NC[C@H]2O)=[NH+]/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H]([NH3+])CCCNC(=O)C[C@@H]([NH3+])CCCNC(=O)C[C@@H]([NH3+])CCC[NH3+]</smiles> is A primary aliphatic ammonium ion which is obtained from streptothricin D by protonation of the guanidino and amino groups. It is a conjugate acid of streptothricin D. It is also related to or classified as primary aliphatic ammonium ion . It is also related to or classified as guanidinium ion .
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)C)N=N2)[C@@H](C)CO</smiles> is N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,3-dimethylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OP([O-])(=O)CC(=O)C([O-])=O</smiles> is A monocarboxylic acid anion obtained by deprotonation of the carboxy and one of the phosphonate OH groups of 3-phosphonopyruvic acid. Its functional parent is pyruvate. Its functional parent is phosphonate(1-). It is a conjugate acid of 3-phosphonatopyruvate(3-). It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C1=CC=C(C(=C1)C(=O)O)N2C(=NC=N2)CC3=CC=C(C=C3)O</smiles> is a member of the class of benzoic acids that is benzoic acid substituted by a 1H-1,2,4-triazol-1-yl group at position 2 which in turn is substituted by a 4-hydroxybenzyl group at position 5. It has been isolated from Penicillium paneum. It has a role as a Penicillium metabolite. It is a member of triazoles, a member of benzoic acids and a member of phenols.
The molecule <smiles>O([C@@H]1[C@H](OC(O)[C@H](O)[C@H]1O)CO[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose that is D-glucopyranose in which the hydroxy groups at positions 4 and 6 have each been converted into the corresponding alpha-D-glucopyranosyl derivative. Its functional parent is maltose. Its functional parent is isomaltose. It is also related to or classified as glucotriose.
The molecule <smiles>[C@@H]1([C@@H]([C@@H]([C@H]([C@H](O1)CO)OC(N)=O)O)NC(C[C@@H](NC(=O)C)CCCNC(=O)C[C@H](CCCNC(C[C@@H]([NH3+])CCC[NH3+])=O)[NH3+])=O)/[NH+]=C/2\N[C@@]3(C(NC[C@H]([C@]3(N2)[H])O)=O)[H]</smiles> is the N(beta)-acetyl derivative of streptothricin D(5+); major microspecies at pH 7.3. Its functional parent is streptothricin D(5+). It is a conjugate acid of Nbeta-acetylstreptothricin D. It is also related to or classified as N-glycosyl compound . It is also related to or classified as acetamides.
The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)OS(O)(=O)=O)[H])[H])(CC[C@@]4([C@@H](CCC(NCC(O)=O)=O)C)[H])[H])C)O)[H])C</smiles> is A bile acid glycine conjugate that is glycodeoxycholic acid in which the hydroxy hydrogen at position 3 has been replaced by a sulfo group. Its functional parent is glycodeoxycholic acid. It is also related to or classified as steroid sulfate, bile acid glycine conjugate, 12alpha-hydroxy steroid.
The molecule <smiles>NC(CC(=O)c1ccccc1N)C([O-])=O</smiles> is an alpha-amino-acid anion obtained by the deprotonation of the carboxy group of kynurenine. It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>CCC(C)C(=O)O[C@H]1[C@@H](C[C@@H]2[C@@]([C@@H](C[C@@H]([C@]2([C@@]13CO3)COC(=O)C)OC(=O)C)C)(C)[C@@H]4C[C@H]5C[C@H](O[C@H]5O4)OC)O</smiles> is a diterpenoid isolated from the aerial parts of Ajuga bracteosa and has been shown to exhibit antifeedant activity. It has a role as an antifeedant and a plant metabolite. It is a furofuran, an acetate ester, a diterpenoid, a cyclic acetal and a spiro-epoxide.
The molecule <smiles>O1C2=C(C(C3=C(OC)C=C4OC(=O)C=CC4=C3)C=C(C)C)C(O)=C5C(N(C6=C(C5=O)C=CC(O)=C6OC)C)=C2C=CC1(C)C</smiles> is Acrimarine J. Its functional parent is acridone. It is also related to or classified as acridines.
The molecule <smiles>[H]C(=C([H])C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C</smiles> is DY-730. It has the role of fluorochrome. It is also related to or classified as oxonium betaine.
The molecule <smiles>[C@@H](NC([C@H]1NCCC1)=O)(C(=O)O)[C@H](O)C</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-proline with the amino group of L-threonine. Its functional parent is L-threonine. Its functional parent is L-proline. It is also related to or classified as dipeptide .
The molecule <smiles>C(CCP(=O)(O)[O-])(C([O-])=O)[NH3+]</smiles> is major species at pH 7.3. It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>C[N+](C)(C)CCOP(=O)(OC1=CC=C(C=C1)[N+](=O)[O-])OC2=CC=C(C=C2)[N+](=O)[O-]</smiles> is a member of the class of phosphocholines obtained by formal condensation of the phosphate group of phosphocholine with the phenolic groups of two molecules of 4-nitrophenol. It has a role as a chromogenic compound. It is a member of phosphocholines and a C-nitro compound. It derives from a 4-nitrophenol.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC3=CC=C(C=C3)OC)[C@H](C)CO</smiles> is N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid (4-methoxyphenyl) ester. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12N\C(N[C@]1([H])C(=O)NC[C@H]2O)=[NH+]/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H]([NH3+])CCC[NH3+]</smiles> is A primary aliphatic ammonium ion which is obtained from streptothricin F by protonation of the guanidino and amino groups. It has the role of antimicrobial agent. It is a conjugate acid of streptothricin F. It is also related to or classified as primary aliphatic ammonium ion . It is also related to or classified as guanidinium ion .
The molecule <smiles>CCC(=O)[C@]1(CC[C@@H]2[C@@]1(CCC3=C4CCC(=O)C=C4CC[C@@H]23)C)C</smiles> is a progestin consisting of 17beta-propionylestra-4,9-dien-3-one substituted at position 17 by a methyl group. It has a role as a progestin, a progesterone receptor agonist and an antineoplastic agent. It is a 3-oxo-Delta(4) steroid and a 20-oxo steroid. It derives from a hydride of an estrane.
The molecule <smiles>O(C(=O)CCCCCCCCCCCCCCC)C1=C(OC)C=C(C=C1)CC=C</smiles> is Oryzarol. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>[C@@H]1([C@@H]([C@@H]([C@H]([C@H](O1)CO)OC(N)=O)O)NC(C[C@@H](NC(=O)C)CCC[NH3+])=O)/[NH+]=C/2\N[C@@]3(C(NC[C@H]([C@]3(N2)[H])O)=O)[H]</smiles> is the N(beta)-acetyl derivative of streptothricin F(3+); major microspecies at pH 7.3. Its functional parent is streptothricin F(3+). It is also related to or classified as N-glycosyl compound . It is also related to or classified as acetamides.
The molecule <smiles>[Cl-].O1[C@@H](OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H](O)C1</smiles> is Cyanidin 3-arabinoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=C(C5=CC=CC=C5C(=C4)O)O)O</smiles> is an acyl-CoA(4-) that is the tetraanion of 1,4-dihydroxy-2-naphthoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 1,4-dihydroxy-2-naphthoyl-CoA.
The molecule <smiles>O1C(C1)(COC(=O)CC(C)C)C2=C(OC(=O)C(C)C)C=C(C=C2)C</smiles> is 3-(2-Methylpropanoyloxy)-8-(3-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC(=NC=C3)N4CCOCC4)N=N2)[C@H](C)CO</smiles> is 1-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[2-(4-morpholinyl)-4-pyridinyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H](O)[C@H](NC(=O)[C@@H]([NH3+])CO)C([O-])=O</smiles> is A dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of L-seryl-L-threonine; major species at pH 7.3. It is also related to or classified as dipeptide zwitterion .
The molecule <smiles>C1N(CCS(=O)(=O)O)CCN(CCO)C1</smiles> is A HEPES that is ethanesulfonic acid in which one of the methyl hydrogens is replaced by a 4-(2-hydroxyethyl)piperazin-1-yl group. A Good's buffer substance, pKa = 7.55 at 20 degreeC. It is a conjugate acid of 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate.  It is also related to or classified as organosulfonic acid . It is also related to or classified as HEPES.
The molecule <smiles>C([C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O</smiles> is an L-altropyranose in which the carbon bearing the anomeric hydroxy group has alpha configuration. It is an enantiomer of an alpha-D-altropyranose.
The molecule <smiles>C(=O)([C@@H](N)CO)N[C@H](C(=O)O)[C@@H](C)O</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-serine with the amino group of L-threonine. Its functional parent is L-threonine. Its functional parent is L-serine. It is also related to or classified as dipeptide .
The molecule <smiles>COc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1</smiles> is A dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and a methoxy group at position 4' (the 2S stereoisomer). It has the role of plant metabolite. Its functional parent is (S)-naringenin. It is also related to or classified as 4'-methoxyflavanones . It is also related to or classified as (2S)-flavan-4-one . It is also related to or classified as monomethoxyflavanone, dihydroxyflavanone.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@H]([C@@H]([C@@H]([C@H](CO)NC(=O)C)O)O)O)CO)O)O</smiles> is an amino disaccharide that is 2-acetamido-2-deoxy-D-galactitol in which the hydroxy group at position 6 of the galactitol moiety has been converted into the corresponding 2-acetamido-beta-D-glucopyranoside. It is an amino disaccharide and a beta-D-glucoside.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)C)[C@@H](C)CO</smiles> is N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,3-dimethylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(=O)(N)C[C@]([H])(NC(CCCCCCC/C=C\CCCCCCCC)=O)C(=O)[O-]</smiles> is N-oleoyl-L-asparagine(1-). Its functional parent is oleate. It is also related to or classified as N-(fatty acyl)-L-asparagine(1-) .
The molecule <smiles>OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O</smiles> is d-Talose in its pyranose ring form. It is also related to or classified as D-talose .
The molecule <smiles>C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O</smiles> is a 14beta-hydroxy steroid that is bufan-20,22-dienolide having hydroxy substituents at the 5beta- and 14beta-positions. It has been isolated from the skin of the toad Bufo bufo. It has a role as an antineoplastic agent, a cardiotonic drug, an anti-inflammatory agent and an animal metabolite. It is a 3beta-hydroxy steroid and a 14beta-hydroxy steroid. It derives from a bufanolide.
The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@H](O)[C@H]1O)CO</smiles> is d-Talopyranose having alpha-configuration at the anomeric centre. It is also related to or classified as D-talopyranose .
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)Cl)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(3-chlorophenyl)-3-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C</smiles> is a N-acylglycinate that is the conjugate base of glycolithocholic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a glycolithocholic acid.
The molecule <smiles>C(CCCCCCCC)/C=C/C(=O)O</smiles> is the trans isomer of 2-dodecenoic acid. Its functional parent is (E)-dodec-2-enal. It is a conjugate acid of (E)-dodec-2-enoate. It is also related to or classified as 2-dodecenoic acid .
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC(=CC=C3)F)N=N2)[C@H](C)CO</smiles> is 3-(3-fluorophenyl)-1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CC(=O)[O-])[C@@H](C(=O)[O-])NC=O</smiles> is a doubly-charged N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of N-formyl-L-glutamic acid. It is a dicarboxylic acid dianion and a N-acyl-L-alpha-amino acid anion. It derives from a L-glutamate(2-). It is a conjugate base of a N-formyl-L-glutamic acid.
The molecule <smiles>[Na+].[H]C(=C([H])c1[o+]c2cc(ccc2c(-c2ccccc2)c1C)N(CC)CC)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> is DY-701. It has the role of fluorochrome. It is also related to or classified as organic sodium salt.