mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O1[C@@H](OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)C(O)[C@@H](O)[C@H](O)C1</smiles> is Quercetin 7-xyloside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
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)CC3=CC=NC=C3</smiles> is (3S,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=C)C1CCC(C(O)C1)C(O)=O</smiles> is 2-hydroxy-4-isopropenylcyclohexanecarboxylic acid. Its functional parent is cyclohexanecarboxylic acid. It is also related to or classified as hydroxy monocarboxylic acid.
The molecule <smiles>C1C[C@H](C([C@@]2([C@@]1([C@]3([C@](CC2)([C@]4([C@@](C(=C3)C)(C(C(=C4O)C)=O)C)C(OC)=O)C)[H])C)[H])(C)C)O</smiles> is A 17-oxo steroid that is andrastin D in which the keto group at position 3 has undergone formal reduction to give the corresponding 3alpha-hydroxy compound. Its functional parent is andrastin D. It is a conjugate acid of andrastin E(1-).  It is also related to or classified as 3beta-hydroxy-4,4-dimethylsteroid . It is also related to or classified as 17-oxo steroid . It is also related to or classified as methyl ester . It is also related to or classified as enol . It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as 5beta steroid, 15-hydroxy steroid, meroterpenoid.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCNc1ccc([N+]([O-])=O)c2nonc12</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine(1+) in which the acyl groups at C-1 and C-2 are hexadecanoyl and 6-[(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino]hexanoyl respectively. It has the role of fluorescent probe. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine(1+) .
The molecule <smiles>O=C1N(OC)[C@H](C(=O)N[C@]1(OC)CC=2C3=C(C=CC=C3)NC2)C</smiles> is (+)-acrozine C. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC(O)CCCCCCCCC(OC4OC(C)C(O)CC4O)C</smiles> is conjugate base of bhas#22-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1CC(OC1)CO</smiles> is a primary alcohol that is methanol in which one of the hydrogens of the methyl group has been replaced by a tetrahydrofuran-2-yl group. It has a role as a protic solvent. It is a primary alcohol and a member of oxolanes.
The molecule <smiles>C1CCNC(=O)C(C1)N</smiles> is an amino acid amide obtained by the intramolecular condensation of the terminal amino group with the carboxy group in lysine. It is a member of caprolactams and an amino acid amide. It derives from an epsilon-caprolactam.
The molecule <smiles>C1(=CC=C(C(=C1)O)O)/C=C/C(O[C@H]2[C@@H]([C@@H](C=C(C2)C(=O)O)O)O)=O</smiles> is A carboxylic ester obtained by formal condensation of the carboxy group of (E)-caffeic acid with the 5-hydroxy group of shikimic acid. It has the role of plant metabolite. Its functional parent is shikimic acid. Its functional parent is trans-caffeic acid. It is a conjugate acid of 5-[(E)-caffeoyl]shikimate.  It is also related to or classified as carboxylic ester . It is also related to or classified as catechols . It is also related to or classified as cyclohexenecarboxylic acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N(C23CN(C3)C(=O)C4CCC4)C(=O)CN(C)C)CO</smiles> is LSM-39248. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>OC(=O)C(=O)\C=C/c1sc2ccccc2c1O</smiles> is A 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid in which the acyclic double bond has Z-geometry. It is a conjugate acid of cis-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate. It is also related to or classified as 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid .
The molecule <smiles>C1C[C@H](C([C@@]2([C@@]1([C@]3([C@](CC2)([C@]4([C@@](C(=C3)C)(C(C(=C4[O-])C)=O)C)C(OC)=O)C)[H])C)[H])(C)C)O</smiles> is an enolate anion resulting from the deprotonation of the enol group of andrastin E. Major species at pH 7.3. Published in http://dx.doi.org/10.1016/j.tet.2013.07.029. It is also related to or classified as enolate .
The molecule <smiles>C[C@H](CCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of bhas#22. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1=CC2=C3C(=C1)C(=O)C(=O)C3=CC=C2</smiles> is an orthoquinone that is the 1,2-dioxo derivative of acenaphthene. It has a role as an epitope and a chain carrier. It derives from a hydride of an acenaphthene.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=C4C=CC(=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)CO)O)O</smiles> is a steroid glucosiduronic acid that consists of 17alpha-estradiol having beta-glucuronyl and alpha-N-acetylglucosaminyl residues attached via glycosidic linkages at positions 3 and 17 respectively. It derives from a 17alpha-estradiol. It is a conjugate acid of a 17alpha-(N-acetyl-alpha-D-glucosaminyl)estradiol 3-glucosiduronate.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccccc2\C=C/C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 2-(beta-D-glucosyl)oxy-cis-cinnamic acid; major species ar pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(\C=C\[C@@H](CCCC(C)C)C)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is the (R)-enantiomer of 4,8-dimethyl-trans-2-nonenoyl-CoA. Major species at pH 7.3. It is also related to or classified as 2,3-trans-enoyl CoA(4-) . It is also related to or classified as monounsaturated fatty acyl-CoA(4-) .
The molecule <smiles>C1COCCC1C(=O)N2[C@H]([C@H](C23CN(C3)C(=O)CC4=CN=CC=C4)C5=CC=CC=C5)CO</smiles> is 1-[(2R,3R)-2-(hydroxymethyl)-1-[4-oxanyl(oxo)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-2-(3-pyridinyl)ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[C@@]12([C@]([C@@]3([C@@]([C@@H](C1)OC(=O)C)(C=4[C@@](CC3)([C@@](CC4)(C=5C=COC5)[H])C)C)[H])(C)[C@H](CC(OC2(C)C)=O)OC(C)=O)[H]</smiles> is kihadalactone A.  It is also related to or classified as acetate ester . It is also related to or classified as organic heteropentacyclic compound.
The molecule <smiles>C[C@H](CCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#22 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is ascr#22. Its functional parent is (3R,12R)-3,12-dihydroxytridecanoic acid. It is a conjugate acid of bhas#22(1-). It is also related to or classified as monocarboxylic acid, 3-hydroxy carboxylic acid, (omega-1)-hydroxy fatty acid ascaroside.
The molecule <smiles>CC1=C(N=C(C(=N1)C)/C=[N+](/C(C)(C)C)\\[O-])C</smiles> is a nitrone that is the N-oxido derivative of N-tert-butyl(3,5,6-trimethylpyrazin-2-yl)methanimine. It has a role as a platelet aggregation inhibitor and a neuroprotective agent. It is a nitrone and a member of pyrazines.
The molecule <smiles>CC(=CC[C@H](CC1=C2C(=C(C=C1O)OC)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O)C(=C)C)C</smiles> is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 7, 2' and 4', a lavandulyl group at position 8 and a methoxy group at position 5. Isolated from the roots of Sophora flavescens, it exhibits cytotoxicity against human myeloid leukemia HL-60 cells. It has a role as a metabolite and an antineoplastic agent. It is a trihydroxyflavanone, a monomethoxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.
The molecule <smiles>COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1</smiles> is A member of the lclass of pyrrolidin-2-ones that is pyrrolidin-2-one bearing a 3-(cyclopentyloxy)-4-methoxyphenyl substituent at the 4-position.  It is a type IV-specific phosphodiesterase (PDE4) inhibitor. It has the role of antidepressant. It has the role of EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It is also related to or classified as pyrrolidin-2-ones .
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> is N-[(3R,9S,10S)-12-[(2R)-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]cyclohexanecarboxamide. 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(=C1C)[O-])C(=O)OC)C)(C/C=C(/CC/C=C(/CC[C@@H]2C(C)(C)O2)\C)\C)C)=O</smiles> is major species at pH 7.3. Published in http://dx.doi.org/10.1016/j.tet.2013.07.029. It is also related to or classified as enolate .
The molecule <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)OC[C@@H]1C)C)OC)C</smiles> is 4-fluoro-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1N2[C@H](C(=O)N[C@H]1CC3=CC=CC=C3)C[C@H](C2)O</smiles> is Cyclo-(L-phenylalanyl-4R-hydroxy-L-proline). 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](CCCCCCCC[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhas#22. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCC(C)C1CC(C(=C1)C(CC(C(C(=O)O)O)O)O)C(C)CC</smiles> is a carbocyclic compound that is 3,5-di-sec-butylcyclopentene which is substituted by a 4-carboxy-1,3,4-trihydroxybutyl group at position 1. It is a secondary allylic alcohol, a hydroxy monocarboxylic acid and a carbocyclic compound.
The molecule <smiles>CN1CCCC(C1)CC2C3=CC=CC=C3SC4=CC=CC=C24</smiles> is a member of thioxanthenes and a member of piperidines. It has a role as an antiparkinson drug, a muscarinic antagonist and a histamine antagonist.
The molecule <smiles>N[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O</smiles> is A mannonic acid derivative in which the hydroxy group at position 2 has been replaced by an amino group. Its functional parent is D-mannonic acid. It is also related to or classified as mannonic acid derivative.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1(=CC(O)=C2C(O[C@@H](CC2)C3=CC=C(C(=C3)O)O)=C1)O</smiles> is A tetrahydroxyflavan in which the four hydroxy groups are located at positions 3', 4', 5 and 7. It has the role of plant metabolite. It is also related to or classified as tetrahydroxyflavan.
The molecule <smiles>C1=C(C2=C(C=C1O)OC(CC2=O)C3=CC(=C4C(=C3)C(C(C(O4)(C)C)O)O)O)O</smiles> is A pentahydroxyflavanone that is 2,3,3',4'-tetrahydro-2'H,4H-[2,6'-bichromen]-4-one substituted by hydroxy groups at positions 3', 4', 5, 7, and 8' and by two methyl groups at position 2'. It is isolated from the stam bark of Erythrina sigmoidea. It has the role of plant metabolite.  It is also related to or classified as pentahydroxyflavanone . It is also related to or classified as polyphenol.
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)C</smiles> is 1-(3-chlorophenyl)-3-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-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](CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of bhas#20-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])N)O)OC)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N)O</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of Pontamine sky blue 5B (acid form). It is a conjugate base of a Pontamine sky blue 5B (acid form).
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]([C@@H](O[C@@H]([C@H]3O)COS(=O)(=O)O)O)NC(=O)C)CO)O)O)O)O)O</smiles> is an amino trisaccharide in which an alpha-L-fucosyl-(1->2)-D-galactosyl unit is linked (1->3) to a 6-sulfated N-acetyl-beta-D-glucosamine residue. It is an amino trisaccharide and an oligosaccharide sulfate.
The molecule <smiles>C=1(/C=C/2\NC(=O)C(=C2CC)C)NC(=C(C1C)CCC(=O)[O-])CC=3NC(/C=C/4\NC(C(=C4C)CC)=O)=C(C3CCC(=O)[O-])C</smiles> is major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as linear tetrapyrrole anion.
The molecule <smiles>O=C1N2[C@H](C(=O)N3C1=C[C@@]4(C(=O)NC5=C4C=CC=C5)[C@@H]3C=C(C)C)CCC2</smiles> is Spirotryprostatin B. 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]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CN=C3</smiles> is 2-methoxy-N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[Se][Se]C</smiles> is an organoselenium compound that is diselane covalently bound to two methyl groups. It has been detected in onion-family vegetables and soft-necked garlics. It induces ER stress and toxic protein aggregation in the budding yeast, S. cerevisiae and used as a reagent to identify distonic radical cations. It has the role of mammalian metabolite. It has the role of plant metabolite. It has the role of human xenobiotic metabolite. It has the role of bacterial metabolite. It is also related to or classified as organoselenium compound.
The molecule <smiles>N[C@@H](CC([O-])=O)C([O-])=O</smiles> is an aspartate(2-) that is the conjugate base of  L-aspartate(1-). It has the role of fundamental metabolite. It is also related to or classified as aspartate(2-) . It is also related to or classified as L-alpha-amino acid anion .
The molecule <smiles>C1([C@@](C(=C(C(=C1C)[O-])C(=O)OC)C)(C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)C)=O</smiles> is major species at pH 7.3. Published in  http://dx.doi.org/10.1016/j.tet.2013.07.029. It is also related to or classified as enolate .
The molecule <smiles>CN1CC[C@@H]2CC[C@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> is LSM-39294. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)C[C@H]1O</smiles> is A branched tetrasaccharide consisting of alpha-D-galactose, alpha-D-mannose and alpha-L-rhamnose residues linked sequentially (1->2) and (1->4), to the mannose residue of which is also linked (1->3) an alpha-D-abequose residue. The structure constitutes a possible epitope of the O-antigen polysaccharide in Salmonella. It has the role of epitope. It is also related to or classified as tetrasaccharide .
The molecule <smiles>CCC1=C(C)C2=Cc3c(C=C)c(C)c4C=C5[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N+]5[Mg--]5(n34)n3c(=CC1=[N+]25)c(C)c1C(=O)[C@H](C(=O)OC)C6=c31</smiles> is chlorophyll a. It has the role of cofactor. Its functional parent is chlorophyllide a. It is a conjugate acid of chlorophyll a(1-). It is also related to or classified as methyl ester . It is also related to or classified as chlorophyll .
The molecule <smiles>C[C@@H]1[C@H](C[C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)COC)OC)N)O)O</smiles> is an amino disaccharide consisting of 6-O-methyl-beta-D-galactosamine having a beta-D-tyvelosyl residue attached at the 3-position and with the anomeric hydroxy group replaced by methoxy. It has a role as an epitope. It is an amino disaccharide and a methyl glycoside.
The molecule <smiles>C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O)O</smiles> is a biflavonoid that is obtained by oxidative coupling of two molecules of apigenin resulting in a bond between positions C-3 of the hydroxyphenyl ring and C-6 of the chromene ring. Isolated from Thuja orientalis and Rhus succedanea it exhibits antioxidant, cytotoxic and anti-hepatitis B activity. It has a role as an antioxidant, an antineoplastic agent, an anti-HBV agent and a metabolite. It is a biflavonoid, a hydroxyflavone and a ring assembly.
The molecule <smiles>[NH3+][C@@H](CCCC[NH2+][C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O</smiles> is the conjugate base of L-saccharopine arising from deprotonation of all three carboxy groups and protonation of the primary and secondary amino groups; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as alpha-amino-acid anion, tricarboxylic acid anion.
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)NC3CCCCC3</smiles> is 3-cyclohexyl-1-[[(3R,9R,10S)-16-(dimethylamino)-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-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>O(P(OCC(COP(OC[C@@H](COC(CCCCCCCC=CCCCCCC)=O)OC(CCCCCCCC=CCCCCCC)=O)(O)=O)O)(O)=O)C[C@@H](COC(CCCCCCCC=CCCCCCC)=O)OC(CCCCCCCC=CCCCCCC)=O</smiles> is A cardiolipin in which all four of the phosphatidyl acyl groups are specified as hexadec-9-enoyl. It has the role of Mycoplasma genitalium metabolite. It is also related to or classified as cardiolipin .
The molecule <smiles>P(OCC(=O)[C@@H](O)[C@@H](O)[C@H](O)CO)(O)(O)=O</smiles> is D-Tagatose 1-phosphate. It is also related to or classified as carbohydrate phosphate, monosaccharide derivative.
The molecule <smiles>NCCC1=CC=C(C=C1)OP(=O)(O)O</smiles> is an aryl phosphate that is tyramine in which the phenolic hydrogen at position 4 has been replaced by a phospho group. Its functional parent is tyramine. It is also related to or classified as aryl phosphate.
The molecule <smiles>[Na+].[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C([O-])=O</smiles> is the sodium salt of cephalexin. It is also related to or classified as organic sodium salt.
The molecule <smiles>C[C@H](CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of bhas#20. It is also related to or classified as organic molecular entity.
The molecule <smiles>CO[C@@]1([C@@H]2N(C1=O)C(=C(CO2)CSC3=NN=NN3CCO)C(=O)O)NC(=O)CSC(F)F</smiles> is a second-generation oxacephem antibiotic in which the oxazine ring is substituted at C-3 with a hydroxyethyl-substituted tetrazolylthiomethyl group and the azetidinone ring carries 7alpha-methoxy and 7beta-{2-[(difluoromethyl)thiomethyl]acetamido} substituents. It has a role as an antibacterial drug. It is a N-acyl-amino acid, an oxacephem and an organonitrogen heterocyclic antibiotic.
The molecule <smiles>CC(CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC1CC(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(CC(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O1)O)O)O)CCCCCCCCCCCCCC(CCCCCC(C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O</smiles> is a carbohydrate-containing antibiotic isolated from the fermentation broth of Streptomyces microflavus strain No. 2445 and exhibits antiviral activity against herpes simplex virus type 1 (HSV-1), varicella-zoster virus (VZV), influenza A virus and human immunodeficiency virus type 1 (HIV-1). It has a role as a metabolite, an anti-HSV-1 agent, an anti-HIV-1 agent and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a carbohydrate-containing antibiotic, a beta-D-glucoside, a fatty acid derivative and a macrodiolide.
The molecule <smiles>O=C1OC(CC=2C1=C3C(=O)C(=O)C(C4=C(O)C5=C(C=6C(=O)OC(C)CC6C=C5O)C(C4=O)=O)=C(C3=C(O)C2)O)C</smiles> is Luteosporin. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[H][C@@]1(O[C@H](O[C@@H](CO)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@H](O)C(O)=O)O[C@H](CO)[C@@H]4O)O[C@]([H])([C@H](CO)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@H]3O[C@]([H])([C@@H](O)CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> is A branched amino octasaccharide correspnding to the inner core and outer core moieties of the bacterial O-SP--core antigen of Vibrio cholerae O1, serotype Ogawa. It has the role of antigen. It is also related to or classified as glucosamine oligosaccharide, amino octasaccharide.
The molecule <smiles>OC(=O)\C=C/c1ccc(O)cc1</smiles> is the cis-form of 4-coumaric acid. It is a conjugate acid of cis-4-coumarate. It is also related to or classified as 4-coumaric acid .
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)C(=O)CC5=CC=CC=C5</smiles> is N-[[(3S,9R,10S)-16-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-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]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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=CC=C(C=C3)C(F)(F)F</smiles> is 1-[[(3R,9R,10R)-16-(dimethylamino)-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-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]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](CCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#20 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is ascr#20. Its functional parent is (3R,11R)-3,11-dihydroxylauric acid. It is a conjugate acid of bhas#20(1-). It is also related to or classified as monocarboxylic acid, 3-hydroxy carboxylic acid, (omega-1)-hydroxy fatty acid ascaroside.