mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCC(C)CC)O</smiles> is a ceramide obtained by formal condensation of the carboxy group of hexacosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a hexacosanoic acid.
The molecule <smiles>C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1</smiles> is an ammonium ion that is the conjugate acid of atropine arising from protonation of the tertiary amino group; major species at pH 7.3. It has the role of plant metabolite. It is a conjugate acid of tropan-3alpha-yl 3-hydroxy-2-phenylpropanoate. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a sphingolipid in which D-xylo-phytosphingosine is substituted on O-1 by an alpha-D-galactosyl group and on nitrogen by a hexacosanoyl group. It derives from a D-xylo-phytosphingosine.
The molecule <smiles>CCCc1oc(CCC([O-])=O)c(C(O)=O)c1C</smiles> is A dicarboxylic acid monoanion that is the conjugate base of 2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid. It has the role of human metabolite. It is also related to or classified as dicarboxylic acid monoanion.
The molecule <smiles>C1=CC=CC=C1C(CC)N</smiles> is A primary amino compound that is propan-1-amine which carries a phenyl group at position 1.   It is also related to or classified as phenylalkylamine . It is also related to or classified as benzenes, primary amino compound.
The molecule <smiles>CC(=C)C=C</smiles> is A hemiterpene with the formula CH2=C(CH3)CH=CH2; the monomer of natural rubber and a common structure motif to the isoprenoids, a large class of other naturally occurring compounds. It has the role of plant metabolite.  It is also related to or classified as alkadiene . It is also related to or classified as hemiterpene . It is also related to or classified as volatile organic compound.
The molecule <smiles>COC1=C(C=CC(=C1)C=C)OS(=O)(=O)[O-]</smiles> is a phenyl sulfate oxoanion that is the conjugate base of 4-vinylguaiacol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 4-vinylguaiacol sulfate.
The molecule <smiles>[Zn+2]</smiles> is a divalent metal cation, a zinc cation and a monoatomic dication. It has a role as a human metabolite and a cofactor.
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)O)O[C@H]3[C@@H]([C@H](OC([C@@H]3O)O)CO)O)CO)O)O)O)O</smiles> is a trisaccharide consisting of beta-D-galactopyranose, beta-D-glucopyranose and D-glucopyranose joined in sequence by (1->4) and (1->3) glycosidic bonds. It derives from a laminarabiose and a beta-lactose.
The molecule <smiles>CCCCC/C=C\\C[C@H]([C@@H](C/C=C\\C/C=C\\CCCC(=O)[O-])O)O</smiles> is a (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoate obtained by deprotonation of the carboxy group of (5Z,8Z,11R,12R,14Z)-11,12-dihydroxyicosatrienoic acid; major species at pH 7.3. It is a conjugate base of a (5Z,8Z,11R,12R,14Z)-11,12-dihydroxyicosatrienoic acid. It is an enantiomer of a (5Z,8Z,11S,12S,14Z)-11,12-dihydroxyicosatrienoate.
The molecule <smiles>[2H]C([2H])(C(=O)O)C([2H])([2H])C([2H])(C(=O)O)N</smiles> is a deuterated compound that is glutamic acid in which the hydrogens at positions 2, 3, 3, 4 and 4 are replaced by deuterium. It is a deuterated compound and a non-proteinogenic alpha-amino acid.
The molecule <smiles>C[C@@]1(CCCN1)C2=NC3=C(C=CC=C3N2)C(=O)N</smiles> is a benzimidazole substituted with a carbamoyl group at C-4 and a (2R)-2-methylpyrrolidin-2-yl moiety at C-2. It is a potent, orally bioavailable PARP inhibitor. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor.
The molecule <smiles>O=C1OC2=C(C=CC(=C2C)O[C@@H]3OC([C@H](OC)[C@H]([C@H]3O)OC(=O)N)(C)C)C(=C1NC(=O)C4=CC(O)=C(O)C(=C4)CC=C(C)C)O</smiles> is 5-Hydroxynovobiocin.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,18Z,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontahexaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,18Z,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontahexaenoyl-CoA(4-).
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC(=NOS(=O)(=O)O)S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is an indolylmethylglucosinolic acid that is 1-thio-beta-D-glucopyranose having a 2-(1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl group attached to the anomeric sulfur. It is an indolylmethylglucosinolic acid and an indolyl carbohydrate. It is a conjugate acid of a glucobrassicin(1-).
The molecule <smiles>CSCCC([O-])=O</smiles> is A thia fatty acid anion that is the conjugate base of 3-(methylthio)propionic acid. It has the role of human metabolite. Its functional parent is propionate. It is also related to or classified as thia fatty acid anion.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H](C(O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2OC3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)NC(=O)C)O[C@H]([C@H](CO)NC(=O)C)[C@H]([C@@H](CO)O)O)CO)OC4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O</smiles> is a branched amino pentasaccharide compound consisting of a D-GalNAc-(1->3)-[D-GalNAc-(1->2)-L-Fuc-(1->4)]-D-GlcNAc moiety attached to N-acetyl-D-galactosaminitol via a (1->3)-linkage. It has a role as a carbohydrate allergen.
The molecule <smiles>C([C@H]([C@@H]1[C@H]([C@@H]([C@@H](C(O1)OP(=O)([O-])[O-])O)O)O)O)OP(=O)([O-])[O-]</smiles> is the tetra-anion obtained by removal of all of the protons from the phosphate groups of D-glycero-D-manno-heptose 1,7-bisphosphate. It is an aldoheptose phosphate and an organophosphate oxoanion. It is a conjugate base of a D-glycero-D-manno-heptose 1,7-bisphosphate.
The molecule <smiles>Clc1ccc(cc1)-c1ccccc1NC(=O)c1cccnc1Cl</smiles> is A pyridinecarboxamide obtained by formal condensation of the carboxy group of 2-chloronicotinic acid with the amino group of 4'-chlorobiphenyl-2-amine. A fungicide active against a broad range of fungal pathogens including Botrytis spp., Alternaria spp. and Sclerotinia spp. for use on a wide range of crops including fruit, vegetables and ornamentals. It has the role of xenobiotic. It has the role of environmental contaminant. It has the role of EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor. It has the role of antifungal agrochemical. Its functional parent is nicotinic acid. It is also related to or classified as biphenyls, pyridinecarboxamide, monochlorobenzenes, anilide fungicide.
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=C(ON=C3C)C</smiles> is 1-[[(3S,9S,10S)-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]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN[C@]1(CCCCC1=O)c1ccccc1Cl</smiles> is the R- (less active) enantiomer of ketamine. It has the role of analgesic. It has the role of intravenous anaesthetic. It has the role of NMDA receptor antagonist. It is also related to or classified as ketamine .
The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCC</smiles> is a phosphatidylcholine 30:2 in which the acyl groups specified at positions 1 and 2 are (9Z)-hexadecenoyl and (9Z)-tetradecenoyl respectively. It derives from a palmitoleic acid and a myristoleic acid.
The molecule <smiles>O=[N+]([O-])C1=C2C(NC=C2C[C@@H]3N(C(=O)[C@](O)(CC4=CC=CC=C4)NC3=O)C)=CC=C1</smiles> is 12-N-methyl-14-hydroxycyclo-(L-4-nitrotryptophyl-L-phenylalanyl). Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1CCC(CC1)C2=NN3C(=NN=C3S2)C4=CC=CO4</smiles> is a triazolothiadiazole that is [1,2,4]triazolo[3,4-b][1,3,4]thiadiazole which is substituted at positions 3 and 6 by 2-furyl and cyclohexyl groups, respectively. A cardiomyocyte promoter and an inhibitor of Wnt/beta-catenin dependent transcriptional activity, it induces cardiac cell formation in murine stem cells and zebrafish embryos, expanding cardiac progenitor cells. A biphasic modulator of cardiogenesis, it can act as either a promotor or inhibitor of heart formation, depending on the stage of treatment. It has a role as a Wnt signalling inhibitor. It is a triazolothiadiazole and a member of furans.
The molecule <smiles>Clc1cc(Cl)c(=O)[nH]c1Cl</smiles> is A pyridone that is pyridin-2(1H)-one substituted by chloro groups at positions 3, 5 and 6. It is a metabolite of the agrochemical chlorpyrifos. It has the role of marine xenobiotic metabolite. It is also related to or classified as pyridone, chloropyridine.
The molecule <smiles>CCCCCC(=O)C1=C(C=C2C(=C1[O-])C(=O)C3=C(C2=O)C=C(C=C3[O-])O)O</smiles> is an organic anion obtained by selective deprotonation of the 2- and 7-hydroxy groups of norsolorinic acid. It is a conjugate base of a norsolorinate(1-).
The molecule <smiles>C[C@@]1([C@@H]2C[C@@H]3[C@H](C[C@]2(CC3=C)C=CC1=O)O)CCC(=O)NC4=C(C=CC(=C4O)C(=O)O)O</smiles> is a polycyclic cage that is the 3-hydroxy derivative of platencin. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ketone, a dihydroxybenzoic acid, a polycyclic cage, a secondary alcohol, an aromatic amide and a monocarboxylic acid amide. It derives from a platencin.
The molecule <smiles>CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])[O-])O</smiles> is an S-acyl-4-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-hexanoyl-4'-phosphopantetheine; major species at pH 7.3. It is a conjugate base of a S-hexanoyl-4'-phosphopantetheine.
The molecule <smiles>[H]C(=C([H])C1=[N+]2C(C=C1)=Cc1ccc(-c3cccs3)n1[B-]2(F)F)c1ccc(OCC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)cc1</smiles> is BODIPY 630/650-X. It has the role of fluorochrome. Its functional parent is 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene. It is also related to or classified as pyrrolidinone, BODIPY dye.
The molecule <smiles>CC(C(=O)NCCC1=CC=CC=C1)OC(=O)C2=CC3=C(N2C)C=CS3</smiles> is 4-methyl-5-thieno[3,2-b]pyrrolecarboxylic acid [1-oxo-1-(2-phenylethylamino)propan-2-yl] ester. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>C[C@@H]1[C@@H](C[C@@H]2[C@]13CC(C[C@H]3C=C2C(=O)[O-])(C)C)O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of 1-deoxy-11beta-hydroxypentalenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 1-deoxy-11beta-hydroxypentalenic acid.
The molecule <smiles>CC(=O)N1C(CC(=N1)C2=CC=CC=C2OC(=O)C)C3=CC=C(C=C3)OC</smiles> is acetic acid [2-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] ester. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>CCN1C(=C(C=N1)Br)C(=O)NC2=CC=C(C=C2)C(=O)OC(C)C</smiles> is 4-[[(4-bromo-2-ethyl-3-pyrazolyl)-oxomethyl]amino]benzoic acid propan-2-yl ester. It is also related to or classified as secondary carboxamide . It is also related to or classified as isopropyl ester . It is also related to or classified as aromatic amide.
The molecule <smiles>[H]C(=C([H])c1sc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])C([H])=C([H])c2sc3ccccc3[n+]2C)C=C1</smiles> is the cationic form of BoBo-3, a symmetrical cyanine dye. It has the role of fluorochrome. It is also related to or classified as organic cation, cyanine dye.
The molecule <smiles>C1=CC=C(C=C1)[C@H](C(=O)O)N</smiles> is the R stereoisomer of alpha-phenylglycine. It is an enantiomer of a L-alpha-phenylglycine. It is a tautomer of a D-alpha-phenylglycine zwitterion.
The molecule <smiles>OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is A glycosylmannose consisting of D-mannose having an alpha-D-mannosyl residue attached at the 2-position. It is also related to or classified as glycosylmannose.
The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A galactotriose composed of three beta-D-galactopyranose units joined by (1->4)-linkages. It is also related to or classified as galactotriose.
The molecule <smiles>C1=CC2=C(C=C1Br)C(=CN2)O</smiles> is a member of the class of hydroxyindoles that is indoxyl carrying an additional bromo substituent at position 5. It has a role as a chromogenic compound. It is a member of hydroxyindoles, a bromoindole and a heteroaryl hydroxy compound. It derives from an indoxyl.
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]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino disaccharide consisting of an alpha-L-fucosyl residue attached to N-acetyl-beta-D-glucosamine by a (1->3)-glycosidic linkage. It has the role of epitope. It is also related to or classified as amino disaccharide, glucosamine oligosaccharide.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@@H]([C@H]([C@H]5O)O)O)CO)COP(=O)(O)O)O)CO)O)CO)O)O)O)O)O</smiles> is a pentasaccharide derivative that is a pentasaccharide phosphate epitope from Leishmania major promastigote lipophosphoglycan. It has a role as an epitope. It is an oligosaccharide phosphate and a pentasaccharide derivative.
The molecule <smiles>C(\CCCCCCCC/C=C/[C@H]([C@H](COP([O-])(=O)[O-])[NH3+])O)=C\CCC</smiles> is sphinga-4E,14Z-dienine-1-phosphate(1-). Its functional parent is sphinga-4E,14Z-dienine(1+). It is also related to or classified as sphingoid 1-phosphate(1-) .
The molecule <smiles>CC(C)(CC1=CC=C(C=C1)OC)NC[C@@H](C2=C3C(=CC(=C2)O)NC(=O)CO3)O.Cl</smiles> is a hydrochloride obtained by combining olodaterol with one equivalent of hydrochloric acid. Used for long-term treatment of airflow obstruction in patients with chronic obstructive pulmonary disease including chronic bronchitis and/or emphysema. It has a role as a beta-adrenergic agonist and a bronchodilator agent. It contains an olodaterol(1+).
The molecule <smiles>C[C@H]1[C@H]2CC[C@H]3[C@]([C@@H]2C(=O)C=C1C=C)([C@H](C[C@H](C3(C)C)O)O)C</smiles> is a phytocassane that is ent-podocarp-12-ene-11-one carrying two alpha-hydroxy substituents at positions 1 and 3 as well as vinyl and beta-methyl substituents at positions 13 and 14, respectively. It is a diol and a phytocassane.
The molecule <smiles>COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC</smiles> is A quinazoline compound having a (3-ethynylphenyl)amino group at the 4-position and two 2-methoxyethoxy groups at the 6- and 7-positions. It has the role of antineoplastic agent. It has the role of protein kinase inhibitor. It has the role of epidermal growth factor receptor antagonist.    It is also related to or classified as terminal acetylenic compound . It is also related to or classified as aromatic ether, quinazolines, secondary amino compound.
The molecule <smiles>CC(C)CCCC(C)C(=O)O</smiles> is a methyl-branched chain fatty acid that is heptanoic acid substituted by a methyl group at positions 2 and 6. It has a role as a bacterial xenobiotic metabolite. It is a methyl-branched fatty acid and a medium-chain fatty acid. It is a conjugate acid of a 2,6-dimethylheptanoate.
The molecule <smiles>CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CCC(=O)N</smiles> is a diterpenoid having an aconitane skeleton bearing multiple substituents. It is a carboxylic ester, a dicarboxylic acid diamide and a diterpenoid. It derives from a hydride of an aconitane.
The molecule <smiles>CCC1=CC=CC=C1NC(=O)COC2=CC3=C(C=C2)OC(=CC3=O)C4=CC=C(C=C4)OC</smiles> is N-(2-ethylphenyl)-2-[[2-(4-methoxyphenyl)-4-oxo-1-benzopyran-6-yl]oxy]acetamide. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F</smiles> is a member of the class of phenylureas that is urea in which one of the nitrogens is substituted by a 4-chloro-3-trifluorophenyl group while the other is substituted by a phenyl group which, in turn, is substituted at the para position by a [2-(methylcarbamoyl)pyridin-4-yl]oxy group. It has a role as an antineoplastic agent, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, a tyrosine kinase inhibitor, an angiogenesis inhibitor and an anticoronaviral agent. It is a pyridinecarboxamide, a member of monochlorobenzenes, an aromatic ether, a member of (trifluoromethyl)benzenes and a member of phenylureas.
The molecule <smiles>S(S([O-])=O)([O-])(=O)=O.[Na+].[Na+]</smiles> is an inorganic sodium salt composed of sodium and disulfite ions in a 2:1 ratio. It has the role of food antioxidant. It is also related to or classified as inorganic sodium salt.
The molecule <smiles>C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C)OC</smiles> is LSM-12502. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[NH2+]C.C1=CC2=C(C(=C1)Cl)N(C(=O)S2)CC(=O)[O-]</smiles> is an organoammonium salt resulting from the formal reaction of equimolar amounts of benazolin and dimethylamine. It is used as a post-emergence herbicide for the control of annual weeds in crops. It has a role as a herbicide, an agrochemical and a synthetic auxin. It contains a benazolin(1-) and a dimethylaminium.
The molecule <smiles>CC1=CC(=CC(=C1C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=C(C=C(C=C4C)O)O)O)O)O)O)O)O)O)O</smiles> is a glycosyl glycoside derivative that consists of alpha,alpha-trehalose substituted at positions 6 and 6' by O-2,4-dihydroxy-6-methylbenzoyl groups. It is isolated from the culture broth of actinomycete, Nonomuraea, and has antitumor activity. It has a role as a metabolite and an antimicrobial agent. It is a member of resorcinols, a glycosyl glycoside derivative and a benzoate ester. It derives from an o-orsellinic acid and an alpha,alpha-trehalose.
The molecule <smiles>OC(=O)CC#N</smiles> is A monocarboxylic acid that consists of acetic acid bearing a cyano substituent. Its functional parent is acetic acid. It is also related to or classified as monocarboxylic acid.
The molecule <smiles>CC1=C(N=C(N=C1N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C(=O)N[C@@H]([C@H](C2=CN=CN2)O[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)N)O)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCC5=N[C@H](CS5)C6=NC(=CS6)C(=O)NCCCCN=C(N)N)O</smiles> is a glycopeptide originally isolated from the bacterium Streptomyces verticillus which contains a (4'R)-4',5'-dihydro-2,4'-bi-1,3-thiazole-2',4-diyl moiety with a a 4-guanidylbutylaminocarbonyl group attached to the 4-position of the terminal thiazole ring. Like all phleomycins, phleomycin D1 can form complexes with redox-active metals such as Co, Cu, and Fe. It has a role as an antineoplastic agent, an antifungal agent, an antimicrobial agent, an antibacterial agent and a bacterial metabolite. It is a chelate-forming peptide, a member of guanidines, a disaccharide derivative, a bi-1,3-thiazole and a glycopeptide.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=NO3)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-5-methylsulfonyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-isoxazolecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CCN)C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)N</smiles> is a dipeptide composed of L-glutamic acid and L-lysine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-glutamic acid and a L-lysine.
The molecule <smiles>C1CN(CCN1C(=O)C2=CN=CC=C2)C(=O)C3=CC=CS3</smiles> is [4-[oxo(thiophen-2-yl)methyl]-1-piperazinyl]-(3-pyridinyl)methanone. It is also related to or classified as pyridinemonocarboxylic acid, aromatic carboxylic acid.
The molecule <smiles>CCC(O)C(O)=O</smiles> is A hydroxybutyric acid having a single hydroxyl group located at position 2; urinary secretion of 2-hydroxybutyric acid is increased with alcohol ingestion or vigorous physical exercise and is associated with lactic acidosis and ketoacidosis in humans and diabetes in animals. It has the role of human metabolite. It has the role of algal metabolite. Its functional parent is butyric acid. It is a conjugate acid of 2-hydroxybutyrate. It is also related to or classified as hydroxybutyric acid, 2-hydroxy monocarboxylic acid.
The molecule <smiles>CC[C@]1(C[C@@H](C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)[NH3+])O</smiles> is an organic cation that is the conjugate acid of 13-deoxydaunorubicin, obtained by protonation of the primary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a 13-deoxydaunorubicin.
The molecule <smiles>C1=CC(=CC(=C1)Br)C(=O)NCCNC2=CC=C(C=C2)[N+](=O)[O-]</smiles> is 3-bromo-N-[2-(4-nitroanilino)ethyl]benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C(C([C@@H](C(=O)[O-])N)O)C(=O)[O-]</smiles> is a doubly-charged L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of 3-hydroxy-L-glutamic acid. It is a L-alpha-amino acid anion and a dicarboxylic acid dianion. It derives from a L-glutamate(2-). It is a conjugate base of a 3-hydroxy-L-glutamate(1-).
The molecule <smiles>C(CCCCC(=O)O)CCCC=O</smiles> is a capric acid derivative carrying an oxo group at position 10. It is an oxo monocarboxylic acid, an aldehydic acid, a medium-chain fatty acid and an omega-oxo fatty acid. It derives from a decanoic acid. It is a conjugate acid of a 10-oxocaprate.
The molecule <smiles>S([C@]1(N(C(=O)[C@@H](SC)NC1=O)C)CC2=CC=C(OCC=C(C)C)C=C2)C</smiles> is Saroclazine A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1CCC(C1)C(=O)N2[C@@H]([C@@H]([C@H]2C#N)C3=CC=CC=C3)CO</smiles> is (2S,3R,4S)-1-[cyclopentyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCC(=O)CC(=O)[O-]</smiles> is a member of oxopentanoates and a 3-oxo fatty acid anion. It is a conjugate base of a 3-oxopentanoic acid.
The molecule <smiles>COC1=CC=CC=C1OC(CO)C(C2=CC(=C(C=C2)O)OC)O</smiles> is a glycerol ether in which guaiacyl and guaiacylglycerol subunits are joined by an arylglycerol-beta-aryl (beta-O-4) linkage. It derives from a guaiacol.
The molecule <smiles>COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=O)C=C3O2)O)O)[O-]</smiles> is an organic anion obtained by selective deprotonation of the 3- and 5-hydroxy groups of peonidin; major species at pH 7.3. It is a conjugate base of a peonidin.
The molecule <smiles>C1=CC=C(C=C1)[C@@H]2[C@H](N([C@@H]2C#N)S(=O)(=O)C3=CC=C(C=C3)F)CO</smiles> is (2S,3S,4S)-1-(4-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.