mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO)C)CNC</smiles> is 4-chloro-N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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)CC=C)O</smiles> is the S-vinylacetyl derivative of coenzyme A. It derives from a coenzyme A. It is a conjugate acid of a vinylacetyl-CoA(4-).
The molecule <smiles>C=C(C12CCC(C(C)(CC/C(/C)=C/COP([O-])(OP([O-])([O-])=O)=O)C1CCC2)C)C</smiles> is an intermediate product in the biosynthesis of pleuromutilin. It is the first product of the bifunctional premutilin synthase from Rhodocybe pseudopiperita. It has the role of fungal metabolite. It is also related to or classified as diterpene . It is also related to or classified as diterpenyl phosphate.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> is N-[[(3R,9S,10R)-16-benzamido-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]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C-]=O</smiles> is oxidocarbonate(.1-). It is also related to or classified as carbon oxide, organic radical anion.
The molecule <smiles>O=C(O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C)CCC/C=C\C/C=C\C/C=C\C=C\[C@H](CCCCC)O</smiles> is A 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (15S)-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite. It is also related to or classified as oxidized 2-acyl-sn-glycero-3-phosphocholine zwitterion . It is also related to or classified as 2-acyl-sn-glycero-3-phosphocholine .
The molecule <smiles>C(CC(/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCO)O)CC(=O)[O-]</smiles> is an icosanoid anion that is the conjugate base of 5,20-di-HEPE arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It is an icosanoid anion, a polyunsaturated fatty acid anion, an omega-hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 5,20-diHEPE.
The molecule <smiles>O=C1/C(/C(=O)[C@@]2(C=3C(O)=C(C)C(=C(C3OC2=C1)C(=O)C)O)C)=C(\NCCCC(=O)OCC)/C</smiles> is Usenamine E. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
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)OC)[C@@H](C)CO)C)CNC</smiles> is 1-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>NS(=O)(=O)C1=CC=C(NC(=O)NC2=CC=C(F)C=C2)C=C1</smiles> is it is a potent carbonic anhydrase inhibitor (Ki = 45.1 nM and 4.5 nM for CA IX and CA XII, respectively) that is in clinical trials for the treatment of hypoxic malignancies. It has the role of EC 4.2.1.1 (carbonic anhydrase) inhibitor. It has the role of antineoplastic agent.  It is also related to or classified as sulfonamide . It is also related to or classified as monofluorobenzenes . It is also related to or classified as phenylureas.
The molecule <smiles>CCCCCOC1=CC=CC=C1/C(=C\\SC)/N2C=CN=C2</smiles> is an enamine that is ethene which is substituted at positions 1, 1, and 2 by o-pentoxyphenyl, 1H-imidazol-1-yl, and methylthio groups, respectively (the E isomer). An inhibitor of P450-dependent C-14alpha-demethylation of lanosterol (preventing conversion to ergosterol and inhibiting cell wall synthesis in fungi), it is used in Japan (generally as the corresponding hydrochloride salt) as an antifungal drug for the treatment of superficial skin infections. It has a role as an antifungal drug and an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor. It is an aromatic ether, a methyl sulfide, a member of imidazoles, an enamine, a member of benzenes, a conazole antifungal drug and an imidazole antifungal drug. It is a conjugate base of a neticonazole(1+).
The molecule <smiles>O1[C@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is A glycosylgalactose consisting of alpha-D-mannopyranose and beta-D-galacopyranose residues joined in sequence by a (1->6) glycosidic bond. Its functional parent is beta-D-galactose. Its functional parent is alpha-D-mannose. It is also related to or classified as glycosylgalactose.
The molecule <smiles>O=C(O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C)CCC/C=C\C/C=C\C/C=C\C=C\[C@@H](CCCCC)O</smiles> is A 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (15R)-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite. It is also related to or classified as oxidized 2-acyl-sn-glycero-3-phosphocholine zwitterion . It is also related to or classified as 2-acyl-sn-glycero-3-phosphocholine .
The molecule <smiles>CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)C(=O)OC</smiles> is a monoterpenoid indole alkaloid with formula C22H28N2O3, isolated from several plant species. It has a role as an angiogenesis inhibitor, an antineoplastic agent and a plant metabolite. It is a monoterpenoid indole alkaloid, a tertiary amino compound, a methyl ester, an organic heteropentacyclic compound and an alkaloid ester. It is a conjugate base of a (-)-voacangine(1+).
The molecule <smiles>[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)CO)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> is 7alpha,26-dihydroxy-5beta-cholestan-3-one. It has the role of bile acid metabolite. It is also related to or classified as 3-oxo-5beta-steroid . It is also related to or classified as 7alpha-hydroxy steroid . It is also related to or classified as 26-hydroxy steroid.
The molecule <smiles>C1=CC=C2C(=C1)C=CC(=N2)/C=C/C3=CC=CC=C3O</smiles> is a styrylquinoline that is trans-2-styrylquinoline in which the the phenyl group has been substituted at position 2 by a hydroxy group. It is an anti-angiogenic compound that exerts a dose-dependent antagonism of the cysteinyl leukotriene pathway, preferentially antagonising cysteinyl leukotriene receptor 1. The major species at pH 7.3 It has a role as an angiogenesis inhibitor. It is a styrylquinoline and a member of phenols. It derives from a trans-2-styrylquinoline. It is a conjugate base of a quininib(1+).
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)=N)[C@@H](O)[C@@H]2NC(N)=N)[C@H](O)[C@@]1(O)CO</smiles> is A scyllo-inositol phosphate compound having the phosphate group at the 6-position, guanidino groups replacing hydroxy functions at the 1-position and an alpha-L-lyxofuranosyl residue at the 4-position. Its functional parent is streptidine. It is also related to or classified as scyllo-inositol phosphate.
The molecule <smiles>CNC.C1=CC(=C(C2=NC=C(C=C21)Cl)C(=O)O)Cl</smiles> is an organic salt resulting from the formal condensation of equimolar amounts of quinclorac and dimethylamine. It is used as a (rather persistent) herbicide for the post-emergence control of weeds in rice, grass and turf. It is not approved for use within the European Union. It has a role as an agrochemical, a herbicide and a synthetic auxin. It contains a quinclorac(1-) and a dimethylaminium.
The molecule <smiles>COC1=CC=C(C=C1)NC(=O)N2CCCCN3[C@H](C2)[C@H]([C@@H]3CO)C4=CC=C(C=C4)C5=CCCC5</smiles> is (8S,9R,10R)-9-[4-(1-cyclopentenyl)phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O=C1C2=C(O)C=C(OC)C(=C2[C@H](OC)[C@@H]3[C@H]1CO[C@](C3)(OC)C)O</smiles> is 3,5-dimethoxydihydrofusarubin B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O=C(O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C)CCC/C=C\C/C=C\C[C@H](/C=C/C=C\CCCCC)O</smiles> is A 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (11R)-hydroxy-(5Z,8Z,12E,14Z)-icosatetraenoyl. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite. It is also related to or classified as oxidized 2-acyl-sn-glycero-3-phosphocholine zwitterion . It is also related to or classified as 2-acyl-sn-glycero-3-phosphocholine .
The molecule <smiles>C1[C@H](N=C(N1)N)[C@@H]([C@@H](C(=O)O)N)O</smiles> is a non-proteinogenic L-alpha-amino acid that is L-serine substituted at position 3 by a 2-iminoimidazolidin-4-yl group. It is a member of imidazolidines, a non-proteinogenic L-alpha-amino acid, a L-arginine derivative and a L-histidine derivative. It is a conjugate base of a (3S)-3-hydroxy-L-enduracididine(1+).
The molecule <smiles>CCCN(C)C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is 4-(dimethylamino)-N-[(3R,9R,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]butanamide. 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(=O)C[NH3+]</smiles> is the zwitterion formed from 5-aminolevulinic acid by transfer of a proton from the carboxy group to the amino group. It is the major species present at physiological pH. It is a tautomer of a 5-aminolevulinic acid.
The molecule <smiles>OC(=O)CCc1c(CC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC(O)=O)c5CCC(O)=O)c(CC(O)=O)c4CCC(O)=O)c(CC(O)=O)c3CCC(O)=O</smiles> is uroporphyrin I. It has the role of human metabolite. It is a conjugate acid of uroporphyrin I(8-). It is also related to or classified as uroporphyrin.
The molecule <smiles>C1=CC=C(C(=C1)\C(\[H])=N\NC(=N)N)Cl</smiles> is icerguastat. It has the role of inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>P(=O)([O-])(OCC[NH3+])OC[C@@H](CO)OC(CCC/C=C\C[C@H]1C(C[C@H]([C@@H]1/C=C/[C@H](CCCCC)O)O)=O)=O</smiles> is A 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-[(5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oyl]-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is also related to or classified as oxidized 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion . It is also related to or classified as 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion .
The molecule <smiles>CC1=C(N(C(=N1)[C@H](C)N)CC(=O)O)O</smiles> is a hydroxyimidazole that has an imidazole core with carboxymethyl, 1-aminoethyl, methyl and hydroxy groups at the 1-, 2-, 4- and 5-positions respectively (the S enantiomer). It is a primary amino compound, a hydroxyimidazole, a member of imidazoles and a monocarboxylic acid.
The molecule <smiles>O=C1/C(/C(=O)[C@@]2(C=3C(O)=C(C)C(=C(C3OC2=C1)C(=O)C)O)C)=C(\NCCCC(=O)OC)/C</smiles> is Usenamine D. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
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 A beta-D-Glcp-(1->4)-D-Galp in which the carbon bearing the anomeric hydroxy group has beta configuration. Its functional parent is beta-D-glucose. Its functional parent is beta-D-galactose. It is also related to or classified as beta-D-Glcp-(1->4)-D-Galp .
The molecule <smiles>CC(=CCC1(C(=C(C(=C(C1=O)C(=O)C)O)CC2=C(C=C(C(=C2O)C(=O)C)O)OCC=C(C)C)O)C)C</smiles> is a member of the class of resorcinols that is a derivative of filicinic acid. Isolated from the stems and leaves of Hypericum drummondii, it exhibits antibacterial activity against Gram-positive bacteria Staphylococcus aureus and Bacillus subtilis and the acid fast bacterium Mycobacterium smegmatis. It has a role as a metabolite and an antibacterial agent. It is a methyl ketone, a member of resorcinols, an enol, an enone, an aromatic ether and an aromatic ketone. It derives from a filicinic acid.
The molecule <smiles>CCC1COC(Cn2cncn2)(O1)c1ccc(Cl)cc1Cl</smiles> is A member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by 2,4-dichlorophenyl and 1,2,4-triazol-1-ylmethyl groups and at position 4 by an ethyl group. An obsolete fungicide that was used to control powdery mildew on fruit and other crops. It has the role of EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor. It has the role of antifungal agrochemical. It is also related to or classified as dichlorobenzene . It is also related to or classified as dioxolane, cyclic ketal, conazole fungicide, triazole fungicide, triazoles.
The molecule <smiles>CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C(O)=O)c2cc1O</smiles> is an abietane diterpenoid that is abieta-8,11,13-trien-20-oic acid substituted by a hydroxy group at position 12. It has been isolated from the stem bark of Fraxinus sieboldiana. It has the role of antibacterial agent. It has the role of plant metabolite. It is a conjugate acid of (+)-pisiferate.  It is also related to or classified as phenols . It is also related to or classified as monocarboxylic acid, abietane diterpenoid, tricyclic diterpenoid.
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-38597. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Oc1cc(O)c(C(=O)CCc2ccccc2)c(O)c1C=O</smiles> is A member of the class of dihydrochalcones that is dihydrochalcone with hydroxy substituents at positions 2',4', and 6' and a formyl substituent at position 3'. It has the role of metabolite. Its functional parent is dihydrochalcone. It is also related to or classified as benzaldehydes, polyphenol, dihydrochalcones.
The molecule <smiles>O=C(O[C@H](CO)COP(=O)([O-])OCC[NH3+])CCC/C=C\C/C=C\C[C@H](/C=C/C=C\CCCCC)O</smiles> is A 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-(11R)-hydroxy-(5Z,8Z,12E,14Z)-icosatetraenoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is also related to or classified as oxidized 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion . It is also related to or classified as 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion .
The molecule <smiles>C(C=O)[C@@H](C(=O)[O-])N</smiles> is an alpha-amino-acid anion that is the conjugate base of L-aspartic 4-semialdehyde, arising from deprotonation of the carboxy group. It derives from a L-aspartate(1-). It is a conjugate base of a L-aspartic 4-semialdehyde.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)C</smiles> is an organophosphate oxoanion that is the trianion obtained by removal of the three protons from the diphosphate group of 2-trans,6-trans-farnesyl diphosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-trans,6-trans-farnesyl diphosphate.
The molecule <smiles>C1(O)=C2C(C(C=3C(=CC=CC3O)C2=O)=O)=C(O)C4=C1[C@H]([C@](C[C@@H]4O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)[NH3+])(CC)O)O</smiles> is major microspecies at pH 7.3. Its functional parent is carminomycin(1+). It is also related to or classified as ammonium ion derivative.
The molecule <smiles>O=C1N2C(C(=O)NC(C(=O)N3C(C(NC1C(CC)C)=O)CCC3)CC4=CC=CC=C4)CCC2</smiles> is Provipeptide 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](C(=O)[O-])[NH3+])C(C(=O)O)C(=O)O</smiles> is an amino acid zwitterion obtained from gamma-carboxy-L-glutamic acid by transfer of a proton from the alpha-carboxy group to the amino group. It is a conjugate acid of a gamma-carboxy-L-glutamic acid zwitterion(2-). It is a tautomer of a gamma-carboxy-L-glutamic acid.
The molecule <smiles>C(CCC/C=C\C/C=C\C[C@@H](/C=C/C=C\CCCCC)O)(=O)[O-]</smiles> is an 11-HETE(1-) that is the conjugate base of 11(S)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 11-HETE(1-) .
The molecule <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)C4CCCC4</smiles> is cyclopentyl-[(8S,9R,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#37-CoA; major species at pH 7.3. It is a conjugate base of an oscr#37-CoA.
The molecule <smiles>[H][C@@]12CCC3=C(CC=C(C3)C(C)C)[C@@]1(C)CCCC2(C)C</smiles> is an abietadiene in which the two doule bonds are located at positions 8 and 12. It is a key intermediate in the biosynthesis of many important natural diterpene compounds such as triptolide, tanshinones, carnosic acid and carnosol. It has the role of plant metabolite. It is also related to or classified as carbotricyclic compound, abietadiene.
The molecule <smiles>CCN(CC)[Si](C)(C)C</smiles> is an N-silyl compound that is diethylamine in which the amino hydrogen is replaced by a trimethylsilyl group. N-(trimethylsilyl)diethylamine is a derivatisation agent used in gas chromatography/mass spectrometry applications. It has a role as a chromatographic reagent. It derives from a diethylamine.
The molecule <smiles>[H][C@@]12CC\C(C)=C\CC\C(C)=C\C[C@@]1(C)CC[C@H]2C(C)(C)O</smiles> is A tricyclic diterpene with formula C20H32 which is produced by a diterpene cyclase gene expressed in roots of Arabidopsis. It has the role of plant metabolite. It is also related to or classified as diterpenoid . It is also related to or classified as tertiary alcohol . It is also related to or classified as carbobicyclic compound.
The molecule <smiles>CCCCCCCCOC(=O)C</smiles> is the acetate ester of octan-1-ol. It has a role as a plant metabolite. It derives from an octan-1-ol.
The molecule <smiles>CC(=O)N[C@H]1C(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]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[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 oligosaccharide that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl group is substituted at position 3 by a beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 6 by a beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-alpha-D-Man group. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>[B-]1(N2C(=CC=C2CCC(=O)O)C=C3[N+]1=C(C=C3)C4=CC=CC=C4)(F)F</smiles> is a BODIPY dye having a phenyl substituent at the 5-position and a (2-carboxyethyl) substituent at the 3-position. It has a role as a fluorochrome. It is a BODIPY dye and a monocarboxylic acid. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene.
The molecule <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CNCC(=O)N4[C@H]3CO</smiles> is (6S,7R,8R)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CNC</smiles> is N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)[C@H]1CC\C(C)=C\CC\C(C)=C\[C@H]1O</smiles> is A sesquiterpenoid obtained formally from (-)-germacrene A by hydroxylation at position 6 and hydrogenation across the C(11)-C(12) double bond. It is also related to or classified as secondary allylic alcohol . It is also related to or classified as sesquiterpenoid.
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](O[C@H]([C@@H]2O)O)CO)O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)O</smiles> is an amino tetrasaccharide comprising galactose at the reducing end with a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->6)-N-acetyl-beta-D-glucosaminyl group attached at the 3-position. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CCCCC[C@@H]([C@@H](/C=C/C=C/C=C\\C/C=C\\CCCC(=O)O)O)O</smiles> is a DiHETE that is (5Z,8Z,10E,12E)-icosatetraenoic acid carrying two hydroxy substituents at positions 14 and 15 (the 14R,15S-stereoisomer). It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 14(R),15(S)-DiHETE(1-).
The molecule <smiles>[Lu]</smiles> is lutetium atom. It is also related to or classified as lanthanoid atom . It is also related to or classified as d-block element atom.
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)S(=O)(=O)C3=C(ON=C3C)C</smiles> is N-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,3,5-trimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[O-]C(=O)[C@H](O)CC</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of (R)-2-hydroxybutyric acid, obtained by decarboxylation of the carboxy group; major microspecies at pH 7.3. It is also related to or classified as 2-hydroxybutyrate .
The molecule <smiles>C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)C</smiles> is a sesquiterpene lactone obtained from sweet wormwood, Artemisia annua, which is used as an antimalarial for the treatment of multi-drug resistant strains of falciparum malaria. It has a role as an antimalarial and a plant metabolite. It is a sesquiterpene lactone and an organic peroxide.
The molecule <smiles>CO/N=C/1\\CN(CC1CN)C2=C(C=C3C(=O)C(=CN(C3=N2)C4CC4)C(=O)O)F</smiles> is a 1,4-dihydro-1,8-naphthyridine with a carboxy group at the 3-position, an oxo sustituent at the 4-position, a fluoro substituent at the 5-position and a substituted pyrrolin-1-yl group at the 7-position. It has a role as a topoisomerase IV inhibitor, an antimicrobial agent and an antibacterial drug. It is a monocarboxylic acid, a 1,8-naphthyridine derivative, a quinolone antibiotic and a fluoroquinolone antibiotic.
The molecule <smiles>[C@@]12(C(CCC(=C[C@@]1([C@@H](CC2)C)[H])C(C)C)=C)[H]</smiles> is A sesquiterpene that is 1,2,3,3a,4,5,6,8a-octahydroazulene carrying methyl, methylidene and isopropyl substituents at positions 1, 4 and 7 respectively. It is also related to or classified as sesquiterpene . It is also related to or classified as polycyclic olefin, carbobicyclic compound.