mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc1cc(NS(=O)(=O)c2ccc(c(c2)S([O-])(=O)=O)C2=c3cc4CCC[N+]5=c4c(CCC5)c3Oc3c4CCCN5CCCc(cc23)c45)ccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O</smiles> is calcium crimson. It has the role of fluorochrome.  It is also related to or classified as sulfonamide . It is also related to or classified as ammonium betaine.
The molecule <smiles>CCOC(=O)C(C#N)c1ccccc1</smiles> is an alpha-substituted cyanoacetate ester that consists of ethyl cyanoacetate bearing an alpha-phenyl substituent. It is also related to or classified as ethyl ester . It is also related to or classified as alpha-substituted cyanoacetate ester.
The molecule <smiles>CC(=CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O)C</smiles> is dianion of N(6)-(dimethylallyl)adenosine 5'-phosphate arising from deprotonation of both OH groups of the phosphate. It is a conjugate base of a N(6)-(dimethylallyl)adenosine 5'-monophosphate.
The molecule <smiles>[Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OCC)ccc2ccccc12)C([O-])=O</smiles> is nafcillin sodium monohydrate. It is also related to or classified as hydrate, organic sodium salt.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)CO)O)O)O)O</smiles> is a trisaccharide that is alpha-D-galactopyranose in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding beta-D-glucopyranosides. It is a trisaccharide and a beta-D-glucoside.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC3CCCC3)O[C@H]1CN(C)C(=O)CN(C)C)[C@H](C)CO</smiles> is N-[[(2R,3R)-8-(3-cyclopentylprop-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-(dimethylamino)-N-methylacetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N(C)C)O.Cl</smiles> is a hydrochloride resulting from the reaction of aclacinomycin T with an equimolar amount of hydrogen chloride. It has a role as an antineoplastic agent and an antimicrobial agent. It contains an aclacinomycin T(1+).
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> is an amino disaccharide consisting of N-acetyl-D-glucosamine having a beta-D-galactosyl residue attached at the 6-position. It is also related to or classified as amino disaccharide, glucosamine oligosaccharide.
The molecule <smiles>CON1C=C(C2=CC=CC=C21)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 neoglucobrassicin, obtained by deprotonation of the sulfo group. It is a conjugate base of a neoglucobrassicin.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)CN3CCOCC3)C=CC4=CC=CC=C4)[C@@H](C)CO</smiles> is LSM-25387. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@H](C)CO</smiles> is LSM-25598. It is also related to or classified as tertiary carboxamide . It is also related to or classified as pyrazines.
The molecule <smiles>CCCCC/C=C\\C[C@H](/C=C/C=C\\C/C=C\\CCCC(=O)O)OO</smiles> is a HPETE that is (5Z,8Z,10E,12R,14Z)-icosa-5,8,10,14-tetraenoic acid with the hydroperoxy group located at position 12 (the R-enantiomer). It has a role as a mouse metabolite. It derives from an icosa-5,8,10,14-tetraenoic acid. It is a conjugate acid of a 12(R)-HPETE(1-). It is an enantiomer of a 12(S)-HPETE.
The molecule <smiles>CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@@H](C)CO</smiles> is LSM-25565. It is also related to or classified as tertiary carboxamide . It is also related to or classified as pyrazines.
The molecule <smiles>O(C(=O)C(C(O)=O)(C)N)C</smiles> is A dicarboxylic acid monoester that is alanine in which the hydrogen at position 2 is substituted by a methoxycarbonyl group.  It is also related to or classified as methyl ester .  It is also related to or classified as alpha-amino acid ester . It is also related to or classified as alanine derivative, dicarboxylic acid monoester.
The molecule <smiles>CC(CCC=C(C)C)CC=O</smiles> is a monoterpenoid, the main component of citronella oil which gives it its distinctive lemon aroma. It has a role as a metabolite and an antifungal agent. It is a monoterpenoid and an aldehyde.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C</smiles> is (5S,6S,9S)-5-methoxy-14-[(2-methoxy-1-oxoethyl)amino]-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CC(C(F)F)(C(=O)O)N)CN</smiles> is a fluoroamino acid that is ornithine substituted by a difluoromethyl group at position 2. It has a role as a trypanocidal drug. It is a fluoroamino acid and an alpha-amino acid. It derives from an ornithine.
The molecule <smiles>C1=C2C(=CNC2=CC=C1C[C@@H]3NC(=O)OC3)CCN(C)C</smiles> is A member of the class of tryptamines that is N,N-dimethyltryptamine in which the hydrogen at position 5 of the indole ring has been replaced by a [(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl group. A serotonin 5-HT1 B and D receptor agonist, it is used for the treatment of migraine. It has the role of anti-inflammatory drug. It has the role of serotonergic agonist. It has the role of vasoconstrictor agent. Its functional parent is N,N-dimethyltryptamine. It is also related to or classified as tryptamines, oxazolidinone.
The molecule <smiles>COC1=C(N=CN=C1OC)NS(=O)(=O)C2=CC=C(C=C2)N</smiles> is a sulfonamide consisting of pyrimidine having methoxy substituents at the 5- and 6-positions and a 4-aminobenzenesulfonamido group at the 4-position. In combination with the antiprotozoal pyrimethamine (CHEBI:8673) it is used as an antimalarial. It has a role as an antibacterial drug and an antimalarial. It is a sulfonamide and a member of pyrimidines.
The molecule <smiles>CC(C)=CCC\C(C)=C\Cc1c(O)cc2oc(cc(=O)c2c1O)-c1ccccc1</smiles> is A dihydroxyflavone that is chrysin substituted by a geranyl group at position 6. Its functional parent is chrysin.  It is also related to or classified as 7-hydroxyflavonol . It is also related to or classified as dihydroxyflavone.
The molecule <smiles>C[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CCP(=O)(C)O)N</smiles> is a tripeptide comprising one L-phosphinothricyl and two L-alanyl units joined in sequence. It has a role as a bacterial metabolite and an antimicrobial agent. It is a tripeptide and a member of phosphinic acids.
The molecule <smiles>CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC2=CC=CC(=C2)[N+](C)(C)C.[Br-].[Br-]</smiles> is the methobromide salt of the N,N'-bis[3-(dimethylamino)phenyl carbamate] derivative of 2,13-diazatetradecane. It is an inhibitor of acetylcholinesterase and pseudocholinesterase, with a long duration of action. It is used in the treatment of chronic open-angle glaucoma: in the eye, it causes constriction of the iris sphincter muscle and the ciliary muscle, facilitating the outflow of the aqueous humor and so reducing intraocular pressure. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a quaternary ammonium salt, a bromide salt and a carbamate ester. It contains a demarcarium.
The molecule <smiles>C[C@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-41314. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[Ni+3]</smiles> is a nickel cation in which the nickel carries a triple positive charge. It is a metal cation allergen, a nickel cation and a monoatomic trication.
The molecule <smiles>O=C1N2O[C@H]3NC=4C=CC=CC4[C@@]3(O)C[C@H]2C(=O)N[C@H]1CC5=CC=CC=C5</smiles> is Raistrickindole A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC1=CC(=C(C=C1)N)[N+](=O)[O-]</smiles> is a C-nitro compound in which the nitro compound is ortho to the amino group and meta to the methyl group of p-toluidine. It derives from a p-toluidine.
The molecule <smiles>CCN(C[C@@H]1[C@H]([C@@H](N1)CO)C2=CC=C(C=C2)C3=CCCC3)C(=O)C4=CN=CC=C4</smiles> is N-[[(2S,3R,4R)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-ethyl-3-pyridinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCC(=O)NC1=C2SSC=C2N(C)C1=O</smiles> is A dithiolopyrrolone antibiotic that is 4,5-dihydro[1,2]dithiolo[4,3-b]pyrrole in which the hydrogens at positions 4,5 and 6 have been replaced by methyl, oxo and propanoylamino groups, respectively. It is a moderate antimicrobial by-product of the thiolutin fermentation in various Streptomyces species. It has the role of antibacterial agent. It has the role of EC 2.7.7.6 (RNA polymerase) inhibitor. It has the role of angiogenesis inhibitor. It has the role of bacterial metabolite. It is also related to or classified as secondary carboxamide . It is also related to or classified as dithiolopyrrolone antibiotic .
The molecule <smiles>CC(C)C1=CC(=C2C(=C1OC)CC[C@H]3[C@]2(CCC(=O)[C@@]3(C)CO)C)O</smiles> is a tricyclic diterpenoid having formula C21H30O4, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is a tricyclic diterpenoid, an aromatic ether, a cyclic ketone, a member of phenols and a primary alcohol.
The molecule <smiles>CC1=CC(=C(C=C1)C)OCC2=CC=CC=C2/C(=N\\OC)/C(=O)NC</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2E)-{2-[(2,5-dimethylphenoxy)methyl]phenyl}(methoxyimino)acetic acid with the amino group of methylamine. A fungicide used for disease control in cereals, vegetables and turf. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an oxime O-ether, an aromatic ether, a monocarboxylic acid amide, an amide fungicide and a methoxyiminoacetamide strobilurin antifungal agent.
The molecule <smiles>CC(=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 the 3beta-stereoisomer of 3-hydroxy-5beta-pregnan-20-one. It has a role as a human metabolite and a mouse metabolite. It is a 3-hydroxy-5beta-pregnan-20-one and a 3beta-hydroxy steroid.
The molecule <smiles>[C-]#N</smiles> is a pseudohalide anion that is the conjugate base of hydrogen cyanide. It has a role as an EC 1.9.3.1 (cytochrome c oxidase) inhibitor. It is a conjugate base of a hydrogen cyanide and a hydrogen isocyanide.
The molecule <smiles>CC(C)NC(=O)N1[C@H]([C@H](C12CN(C2)CC3=CC(=CC(=C3)F)F)C4=CC=CC=C4)CO</smiles> is (2R,3R)-6-[(3,5-difluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-N-propan-2-yl-1,6-diazaspiro[3.3]heptane-1-carboxamide. 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)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is N-[(3S,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC([O-])=O)C([O-])=O</smiles> is A peptide anion obtained by deprotonation of the two carboxy groups of N-acetyl-L-seryl-L-aspartic acid; major species at pH 7.3. It is also related to or classified as peptide anion.
The molecule <smiles>CC(=O)N[C@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)CO)CO)O)O</smiles> is an amino trisaccharide consisting of a 2-acetamido-beta-D-mannopyranose residue and two alpha-D-glucopyranose residues joined together in sequence by (1->4)-glycosidic bonds.
The molecule <smiles>C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)N)O</smiles> is a tetrapeptide composed of L-aspartic acid, L-methionine, L-threonine and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-methionine, a L-threonine and a L-proline.
The molecule <smiles>CC(=O)Nc1ccc(cc1)C([O-])=O</smiles> is an amidobenzoate that is the conjugate base of 4-acetamidobenzoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as amidobenzoate.
The molecule <smiles>CC(=O)NC1=C2SSC=C2NC1=O</smiles> is A dithiolopyrrolone antibiotic that is 4,5-dihydro[1,2]dithiolo[4,3-b]pyrrole in which the hydrogens at positions 5 and 6 have been replaced by oxo and acetamido groups, respectively. It is an inhibitor of DNA-dependent RNA polymerase, and exhibits antibacterial and antitumour properties. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of EC 2.7.7.6 (RNA polymerase) inhibitor. It has the role of chelator. It has the role of marine metabolite. It has the role of bacterial metabolite. It is also related to or classified as dithiolopyrrolone antibiotic . It is also related to or classified as acetamides.
The molecule <smiles>CCCCCCCCCCCCCCOC1=CC=C(O1)C(=O)O</smiles> is a member of the class of furans that is 2-furoic acid in which the hydrogen at position 5 is replaced by a tetradecyloxy group. It has a role as an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor, a PPARalpha agonist, an antineoplastic agent and an apoptosis inducer. It is a furoic acid and an aromatic ether. It derives from a 2-furoic acid.
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,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)C4SC(=C(C(=O)N)C(=O)O)S4)OC)SC2)C(=O)O</smiles> is a semi-synthetic second-generation cephamycin antibiotic with [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl, methoxy and {[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino groups at the 3, 7alpha, and 7beta positions, respectively, of the cephem skeleton. It is resistant to a wide range of beta-lactamases and is active against a broad spectrum of aerobic and anaerobic Gram-positive and Gram-negative microorganisms. It has a role as an antibacterial drug. It is a conjugate acid of a cefotetan(2-).
The molecule <smiles>CC(=O)N1[C@@H]([C@@H](C12CN(C2)C(=O)CC3=CC=CC=C3)C4=CC=CC=C4)CO</smiles> is 1-[(2S,3S)-1-acetyl-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-2-phenylethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>COC1=CC=CC=C1NC(=O)N2CCCCN3[C@H](C2)[C@H]([C@H]3CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> is (8S,9R,10S)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>C[C@H]1[C@@H](N=C(O1)C2=C(C(=CC=C2)O)O)C(=O)NCCCN(CCCNC(=O)C3=C(C(=CC=C3)O)O)C(=O)[C@@H]4[C@H](OC(=N4)C5=C(C(=CC=C5)O)O)C</smiles> is a catecholate siderophore produced exclusively by Vibrio cholerae. It contains three molecules of 2,3-dihydroxybenzoate linked either directly or through L-threonine residues to the polyamine norspermidine. It has a role as a siderophore. It is a member of 1,3-oxazoles and a secondary carboxamide.
The molecule <smiles>C/C/1=C\\C[C@H]2[C@H](C/C(=C/[C@H](C/C(=C/CC1)/C)O)/C)OC(=O)C2=C</smiles> is a cembrane diterpenoid isolated from the soft coral Lobophytum crassum and shown to have anti-inflammatory and antineoplastic activity. It has a role as an anti-inflammatory agent, an antineoplastic agent and a coral metabolite. It is a cembrane diterpenoid, a gamma-lactone and a secondary alcohol.
The molecule <smiles>[O-]c1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O</smiles> is A phenolate anion resulting from deprotonation of the phenolic hydroxy group of picric acid. It is also related to or classified as phenolate anion.
The molecule <smiles>CN1C(=O)C(NC(C)=O)=C2SSC=C12</smiles> is A dithiolopyrrolone antibiotic that is 4,5-dihydro[1,2]dithiolo[4,3-b]pyrrole in which the hydrogens at positions 4,5 and 6 have been replaced by methyl, oxo and acetamido groups, respectively. It is a potent inhibitor of RNA polymerases, inhibits the angiogenesis of human umbilical vein endothelial cells, and also inhibits JAMM metalloproteases. It has the role of toxin. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of antifungal agent. It has the role of EC 2.7.7.6 (RNA polymerase) inhibitor. It has the role of chelator. It has the role of protein synthesis inhibitor. It has the role of angiogenesis inhibitor. It has the role of marine metabolite. It has the role of bacterial metabolite. Its functional parent is holomycin. It is also related to or classified as dithiolopyrrolone antibiotic . It is also related to or classified as acetamides.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)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)O)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O</smiles> is a high-mannose oligosaccharide consisting of alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc. It is a high-mannose oligosaccharide, a glucosamine oligosaccharide and a polysaccharide derivative. It derives from a Glc(a1-3)Man(a1-2)Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc.
The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)NC(=O)CNC(=O)CN</smiles> is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of glycylglycine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide.
The molecule <smiles>COC1=CC=CC(=C1)NC(=O)N2C[C@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CCC5CCCC5</smiles> is (6R,7R,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2NCCCCCCN4C(=O)C=CC4=O)CCC5=C3C=CC(=C5)OC</smiles> is an aza-steroid that is 3-O-methyl-17beta-estradiol in which the 17beta-hydroxy group is replaced by a 6-(maleimid-1-yl)hexylamino group. An inibitor of phospholipase C. It has a role as an EC 3.1.4.11 (phosphoinositide phospholipase C) inhibitor. It is an aza-steroid, a member of maleimides and an aromatic ether. It derives from a 17beta-estradiol.
The molecule <smiles>CCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCC</smiles> is a phosphatidic acid in which both of the phosphatidyl acyl groups are specified as decanoyl. It is a phosphatidic acid and a decanoate ester. It is a conjugate acid of a didecanoylphosphatidate(2-).
The molecule <smiles>C[C@H](CCC(=O)NCCS(=O)(=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 the bile acid taurine conjugate of lithocholic acid. It has a role as a human metabolite. It is a monocarboxylic acid amide and a bile acid taurine conjugate. It derives from a lithocholic acid. It is a conjugate acid of a taurolithocholate.
The molecule <smiles>C1CCN2[C@@H](CN(C1)C(=O)CC3=CC=NC=C3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> is 3-[4-[(8R,9R,10R)-10-(hydroxymethyl)-6-(1-oxo-2-pyridin-4-ylethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(O)=O</smiles> is A tetrapeptide that is Ser-Asp-Lys-Pro in which the N-terminal amino group carries an acetyl group. It is selective inhibitor of primitive haematopoietic cell proliferation and exhibits anti-inflammatory, anti-fibrotic, and pro-angiogenic properties. It has the role of anti-inflammatory agent. It has the role of pro-angiogenic agent. Its functional parent is Ser-Asp-Lys-Pro. It is a conjugate acid of goralatide(1-). It is also related to or classified as tetrapeptide .
The molecule <smiles>C1=CC2=C(C3=C(C4=C(C=C3)C=C(C=C4)O)OC2=C5C1=CC(=O)C=C5)C6=C(C=CC(=C6)C(=O)O)C(=O)O</smiles> is a carboxynaphthofluorescein compound having a carboxy substituent at the 6-position. It has a role as a fluorochrome. It derives from a fluorescein.
The molecule <smiles>CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC([O-])=O)C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C([O-])=O</smiles> is A peptide anion obtained by removal of protons from the two carboxy groups as well as protonation of the primary amino group of goralatide; major species at pH 7.3. It is also related to or classified as peptide anion.
The molecule <smiles>C[C@@]1(C(=O)N(C(=O)O1)NC2=CC=CC=C2)C3=CC=C(C=C3)OC4=CC=CC=C4</smiles> is a 5-methyl-5-(4-phenoxyphenyl)-3-(phenylamino)-1,3-oxazolidine-2,4-dione that is the (active) (S)-enantiomer of famoxadone. It prevents spore germination and mycelial growth of sensitive fungi and is used in agriculture for the control of various fungal diseases. It has a role as a fungicide, an agrochemical, a mitochondrial cytochrome-bc1 complex inhibitor and a quinone outside inhibitor. It is an enantiomer of a (R)-famoxadone.
The molecule <smiles>[Cu]</smiles> is a copper group element atom and a metal allergen. It has a role as a micronutrient and an Escherichia coli metabolite.
The molecule <smiles>OC1=CC=CC(O)=C1C(=O)C1=CC(Cl)=C(Cl)N1</smiles> is A member of the class of resorcinols that is resorcinol in which the hydrogen at position 2 is replaced by a 4,5-dichloro-1H-pyrrole-2-carbonyl group. It is a natural product found in Pseudomonas fluorescens which exhibits antibacterial properties and is a strong inducer of caspase-3-dependent apoptosis. It has the role of antibacterial agent. It has the role of antifungal agent. It has the role of apoptosis inducer. It has the role of marine metabolite. It has the role of bacterial metabolite. It is also related to or classified as diol . It is also related to or classified as polyketide .      It is also related to or classified as organochlorine compound . It is also related to or classified as pyrroles, resorcinols, organochlorine pesticide, beta-hydroxy ketone, aromatic ketone.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O)O)O)O</smiles> is a glycosyl alditol consisting of alpha-D-glucopyranose and D-galactitol residues joined in sequence by a (1->6) glycosidic bond. It derives from a galactitol and an alpha-D-galactose.