mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is N-[(3S,9S,10R)-12-[(2S)-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]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@H](CC[C@@H](O3)CCN(C1=O)C)OC)C#N)C</smiles> is LSM-38867. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CCC[C@@H](C)C(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a 3beta-hydroxycholest-5-en-26-oate in which the stereocentre at position 25 has R-configuration. It is a conjugate base of a (25R)-3beta-hydroxycholest-5-en-26-oic acid.
The molecule <smiles>S(Sc1nc2ccccc2s1)c1nc2ccccc2s1</smiles> is an organic disulfide resulting from the formal oxidative coupling of the thiol groups of two molecules of 1,3-benzothiazole-2-thiol. It is used as an accelerator in the rubber industry. It has the role of allergen. Its functional parent is 1,3-benzothiazole-2-thiol. It is also related to or classified as organic disulfide . It is also related to or classified as benzothiazoles.
The molecule <smiles>NCC(O)=O</smiles> is the simplest (and the only achiral) proteinogenic amino acid, with a hydrogen atom as its side chain. It has the role of neurotransmitter. It has the role of micronutrient. It has the role of nutraceutical. It has the role of hepatoprotective agent. It has the role of EC 2.1.2.1 (glycine hydroxymethyltransferase) inhibitor. It has the role of NMDA receptor agonist. It has the role of fundamental metabolite. It is a conjugate acid of glycinate.   It is also related to or classified as alpha-amino acid . It is also related to or classified as serine family amino acid, proteinogenic amino acid.
The molecule <smiles>CCOC(=O)C1=C(NC(=S)NC1C2=CC(=CC=C2)O)C</smiles> is a racemate comprising equimolar amounts of R- and S-monastrol. It has a role as an antineoplastic agent, an EC 3.5.1.5 (urease) inhibitor, an antileishmanial agent and an antimitotic. It contains a (R)-monastrol and a (S)-monastrol.
The molecule <smiles>C(Cc1ccccc1)NCc1ccccc1</smiles> is an aromatic amine that is 2-phenylethanamine in which one of the hydrogens attached to the amino group is substituted by a benzyl group. It is also related to or classified as secondary amine .
The molecule <smiles>O=C1O[C@H]2[C@H](O[C@@H](C2)C)C=3C1=C(O)C=4C(O)=C(C(=O)C(C4C3)=O)C5=C(O)C6=C(O)C=7C(=O)O[C@@H]8C[C@H](O[C@@H]8C7C=C6C=C5OC)C</smiles> is Lichenicolin B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>BrC=1C=C(F)C(NC=2C(F)=C3N=CN(C3=CC2C(=O)NOCCO)C)=CC1</smiles> is A member of the class of benzimidazoles that is 1-methyl-1H-benzimidazole which is substituted at positions 4, 5, and 6 by fluorine, (4-bromo-2-fluorophenyl)nitrilo, and N-(2-hydroxyethoxy)aminocarbonyl groups, respectively. It is a MEK1 and MEK2 inhibitor (IC50= 12 nM). Approved by the FDA for the  treatment of patients with unresectable or metastatic melanoma with a BRAF V600E or V600K mutation in combination with encorafenib. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor.    It is also related to or classified as hydroxamic acid ester . It is also related to or classified as monofluorobenzenes . It is also related to or classified as benzimidazoles, bromobenzenes, secondary amino compound.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[Cl-].OC(CC[NH+]1CCCCC1)(C1CC2CC1C=C2)c1ccccc1</smiles> is the hydrochloride salt of biperiden. A muscarinic antagonist affecting both the central and peripheral nervous systems, it is used in the treatment of all forms of Parkinson's disease. It has the role of antiparkinson drug. It has the role of muscarinic antagonist. It has the role of parasympatholytic.  It is also related to or classified as tertiary alcohol . It is also related to or classified as piperidines, hydrochloride.
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](OC([C@@H]([C@H]3O)O)O)CO)CO)CO)O)O</smiles> is an amino trisaccharide consisting of 2-acetamino-2-deoxy-beta-D-glucopyranose, beta-D-galactopyranose and D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a lactose and a beta-D-GlcpNAc-(1->4)-beta-D-Galp.
The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CCC(=O)C4)C)O)O)C</smiles> is a bile acid anion that is the conjugate base of 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oic acid.
The molecule <smiles>Br[C@H]1C(O[C@]2(C(=O)C=3C=C(O)C(=C(C3C([C@H]2C1)=O)O)C)C[C@@H]4[C@@](O)(CC[C@@H](C4(C)C)Br)C)(C)C</smiles> is Napyradiomycin CNQ525.600. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>NC1=CC=C(C=C1)S(=O)(=O)NC=2N=CC(=NC2)Cl</smiles> is A sulfonamide containing a 5-chloropyrazin-2-yl moiety linked to the amide nitrogen; principally used in veterinary medicine. It is also related to or classified as sulfonamide .
The molecule <smiles>[Br-].Cc1nc(sc1C)-[n+]1nc(nn1-c1ccccc1)-c1ccccc1</smiles> is the bromide salt of 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium. It has the role of dye. It has the role of colorimetric reagent. It is also related to or classified as organic bromide salt.
The molecule <smiles>O([C@H](COC(CCCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)CCCCCCC/C=C\CCCCCCCC</smiles> is A triacyl-sn-glycerol in which the 1-acyl group is heptadecanoyl while the 2- and 3-acyl groups are oleoyl. It has the role of human blood serum metabolite. It is also related to or classified as triacyl-sn-glycerol . It is also related to or classified as triacylglycerol 53:2 .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a beta-D-galactosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is eicosanoyl. It has a role as a mouse metabolite. It derives from an icosanoic acid.
The molecule <smiles>O=C1O[C@H](C(C=CC=C([C@@H](O)C[C@H](O)C[C@@H](O)C[C@H](OC(=O)CCCCC(C)C)C[C@@H]2O[C@@](C[C@@H]([C@H](CCC(C(C(CC(C(C=CC=C1C)C)O)O)C)O)C)O)(O)[C@@H](O)[C@@H](C2)O)C)C)[C@H](CCCC=CCCCNC(=NC)NC)C</smiles> is 23-(6-methyl)heptanoic acid demalonylazalomycin F5a ester. It is also related to or classified as macrolide .
The molecule <smiles>CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCCN3CCCCC3)C4=CC=CC=C4.Cl</smiles> is the hydrochloride salt of flavoxate. It has a role as a muscarinic antagonist, an antispasmodic drug and a parasympatholytic. It contains a flavoxate(1+).
The molecule <smiles>C1=C2C=CC(=NC2=C(C=C1)N3CCC(CC3)N)N4C=5C=CC(=CC5N=C4)OCC6(COC6)C</smiles> is A member of the class of benzimidazoles that is 1H-benzimidazole which is substituted by a 8-(4-aminopiperidin-1-yl)quinolin-2-yl group at position 1 and by a (3-methyloxetan-3-yl)methoxy group at position 5. It is an inhibitor of type III tyrosine kinases, PDGFRalpha/beta and FLT3 (IC50 of 11, 3.2, and 4 nM). Currently under clinical development for the treatment of acute myeloid leukemia. It has the role of antineoplastic agent. It has the role of angiogenesis inhibitor. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It has the role of apoptosis inducer. It is also related to or classified as benzimidazoles, quinolines, aromatic ether, oxetanes, aminopiperidine, tertiary amino compound.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is A triterpene consisting of 2,6,10,15,19,23-hexamethyltetracosane having six double bonds at the 2-, 6-, 10-, 14-, 18- and 22-positions with (all-E)-configuration. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of plant metabolite. It has the role of human metabolite. It is also related to or classified as triterpene .
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]2OC[C@@H]3[C@H]([C@@H]([C@H](O3)OC[C@@H]4[C@H]([C@@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H]([C@H](O5)OC[C@@H]6[C@H]([C@@H]([C@H](O6)OC[C@@H]7[C@H]([C@@H]([C@H](O7)OC[C@@H]8[C@H]([C@@H]([C@H](O8)OC[C@@H]9[C@H]([C@@H](C(O9)O)O)O)O)O[C@@H]1[C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)O)O)O)CO)O)O)O)O</smiles> is a branched oligosaccharide comprising eleven D-arabinofuranose units, in an assembly consisting of two of the arabinose residues linked alpha(1->5), with beta-arabinosyl-(1->2)-alpha-arabinosyl and beta-arabinosyl-(1->2)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl units linked to respectively the 3- and 5-positions of the arabinose residue distal from the reducing-end residue.
The molecule <smiles>CC(=O)OCC1=CC(=C(C(=C1)OC)OC(=O)C)OC</smiles> is a phenyl acetate that is the diacetate ester derivative of syringyl alcohol. It is a dimethoxybenzene and a member of phenyl acetates. It derives from a syringyl alcohol.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C(=O)C3=C(OC2C4=CC=C(OC)C=C4)C(=C(OC5OC(C(O)C(O)C5O)CO)C=C3O)CC=C(C)C)COC6OC(C(O)C(O)C6O)C</smiles> is 3,5,7-Trihydroxy-4'-methoxy-8-prenylflavone 3-[rhamnosyl-(1->6)-galactoside] 7-galactoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>OC/C=C\CC</smiles> is A 2-penten-1-ol in which the double bond has (Z)-configuration. It is a volatile compound found in green tea, virgin olive oil, and broccoli. It is also used as a fragrance ingredient cosmetics, shampoos and soaps as well as in non-cosmetic products such as household cleaners and detergents. It has the role of insect attractant. It has the role of flavouring agent. It has the role of fragrance. It has the role of mammalian metabolite. It has the role of plant metabolite. It has the role of human metabolite.  It is also related to or classified as 2-penten-1-ol . It is also related to or classified as volatile organic compound.
The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1C(C)C)CC2=CC=CC=C2</smiles> is Cyclo-(L-Phe-L-Val). 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](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])[O-])O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is an S-acyl-4'-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-choloyl-4'-phosphopantetheine; major species at pH 7.3. It is a conjugate base of a S-choloyl-4'-phosphopantetheine.
The molecule <smiles>COc1cc(ccc1O)-c1cc(=O)c2ccc(O)cc2o1</smiles> is A dihydroxyflavone that is the 5-deoxy-derivative of 4',5,7-trihydroxy-3'-methoxyflavone (chrysoeriol). It has the role of plant metabolite. Its functional parent is 4',5,7-trihydroxy-3'-methoxyflavone. It is also related to or classified as monomethoxyflavone . It is also related to or classified as dihydroxyflavone.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3CCCCC3</smiles> is 3-cyclohexyl-1-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-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>CCCCCC/C=C\\CCCCCCCC(=O)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</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 (11Z)-3-oxooctadecenoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of an (11Z)-3-oxooctadecenoyl-CoA(4-).
The molecule <smiles>O=C(OC)CC[C@H](CCCCCCC(C)C)C</smiles> is methyl 4,11-dimethyldodecanoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>OCC(=C(CC)[H])[H]</smiles> is A primary allylic alcohol that is 2-pentene in which a hydrogen at position 1 has been replaced by a hydroxy group. It has the role of volatile oil component. It has the role of plant metabolite. It is also related to or classified as primary allylic alcohol . It is also related to or classified as alkenyl alcohol.
The molecule <smiles>[H][C@](O)(CO)[C@]([H])(O)CC=O</smiles> is 2-deoxy-L-arabinose. Its functional parent is L-arabinose. It is also related to or classified as deoxypentose .
The molecule <smiles>[H][C@@]1(CSC(=N1)c1nc2ccc(O)cc2s1)C(O)=O</smiles> is A 1,3-thiazolemonocarboxylic acid consisting of 3,5-dihydrothiophene-4-carboxylic acid having a 6-hydroxybenzothiazol-2-yl group at the 2-position. It has the role of luciferin. It is a conjugate acid of Photinus luciferin(1-).   It is also related to or classified as imidothioate . It is also related to or classified as benzothiazoles, 1,3-thiazolemonocarboxylic acid.
The molecule <smiles>CC/C=C\\CCCCCO</smiles> is a medium-chain primary fatty alcohol that is (Z)-non-6-ene carrying a hydroxy group at position 1. It has been found in muskmelon and watermelon. It has a role as a flavouring agent, a plant metabolite, a cosmetic and a pheromone. It is a medium-chain primary fatty alcohol, an alkenyl alcohol and a volatile organic compound.
The molecule <smiles>COc1cc(O)c2c(c1)oc1ccc(O)cc1c2=O</smiles> is A member of the class of  xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 7 and a methoxy group at position 3. It has the role of plant metabolite. It is also related to or classified as polyphenol, aromatic ether, xanthones.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylcholine 36:1 in which the phosphatidyl acyl groups at positions 1 and 2 are stearoyl and oleoyl respectively. It is a 1-octadecanoyl-2-octadecenoyl-sn-glycero-3-phosphocholine and a 1-acyl-2-oleoyl-sn-glycero-3-phosphocholine betaine. It is a conjugate base of a 1-stearoyl-2-oleoyl-sn-glycero-3-phosphocholine(1+).
The molecule <smiles>CC(=O)N[C@H]1[C@H](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](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[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](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 octasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the mannosyl group is substituted at position 3 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 6 by an alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man group. It is also related to or classified as beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-{alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)}-beta-D-Manp-(1->4)-beta-GlcpNAc-(1->4)-D-GlcpNAc . It is also related to or classified as glucosamine oligosaccharide, amino octasaccharide, amino sugar.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@]4(O[C@@]([C@@H]([C@H](C4)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C([O-])=O)O)O[C@H]5[C@H]([C@H](O)[C@@H]([C@H](C)O5)O)O)NC(=O)C)O)O[C@H]6[C@@H]([C@H](C(O[C@@H]6CO)O)O)O</smiles> is N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-[alpha-L-Fuc-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose(1-). It is also related to or classified as alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminide(1-) .  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as glucosamine oligosaccharide.
The molecule <smiles>CC1=C[C@H]2[C@@]3(CCC(=O)C([C@H]3CC[C@@]2([C@]4([C@@]1(C(=C(C4=O)C)[O-])C)C(=O)OC)C)(C)C)C</smiles> is an enolate anion resulting from the deprotonation of the enol of andrastin D.Major species at pH 7.3. Published in http://dx.doi.org/10.1016/j.tet.2013.07.029 It has a role as an EC 2.5.1.58 (protein farnesyltransferase) inhibitor. It is a conjugate base of an andrastin D.
The molecule <smiles>O=C1OC2=C(OC)C=C(C)C=C2C3=C1C=CC=4C3=CC(O)=CC4OC</smiles> is Childinin A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@@H]1[C@H](OC2=C(C1=O)C(=C3C(=C2)C(=C(C=C3O)O)C4=C(C=C(C5=C(C6=C(C=C54)O[C@H]([C@H](C6=O)C)C)O)O)O)O)C</smiles> is a biaryl that is 2,2',3,3'-tetrahydro-4H,4'H-9,9'-bibenzo[g]chromene-4,4'-dione substituted by hydroxy groups at positions 5, 5', 6, 6', 8 and 8' and methyl groups at positions 2, 2', 3 and 3' (the 2R,2'S,3R,3'R stereoisomer). It has been isolated from Chaetomium gracile. It has a role as a Chaetomium metabolite. It is a benzochromenone, a member of phenols and a biaryl.
The molecule <smiles>Br[C@H]1C(O[C@]2(C(=O)C=3C=C(O)C(=C(C3C([C@]2(C1)Cl)=O)O)C)C[C@@H]4[C@]5(O[C@@H](C4(C)C)CC5)C)(C)C</smiles> is Napyradiomycin CNQ525.554. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@]4(O[C@@]([C@@H]([C@H](C4)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C([O-])=O)O)O)NC(=O)C)O)O[C@H]5[C@@H]([C@H](C(O[C@@H]5CO)O)O)O</smiles> is N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose(1-). It is also related to or classified as alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminide(1-) .  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as glucosamine oligosaccharide.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is 1-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=C(C(=C(C(=C1)C2=CC=CC=C2)OC)O)C3=CC(=C(C=C3)O)O</smiles> is a para-terphenyl that is the 4''-dehydro derivative of 3-hydroxyterphenyllin. It has been isolated from Aspergillus taichungensis. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a para-terphenyl, a member of catechols and a dimethoxybenzene. It derives from a 3-hydroxyterphenyllin.
The molecule <smiles>CC(C)CCCCCCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a methyl-branched fatty acid that is pentacosanoic acid substituted by a methyl group at position 24. It is a very long-chain fatty acid, a branched-chain saturated fatty acid and a methyl-branched fatty acid. It derives from a pentacosanoic acid.
The molecule <smiles>O=C1[C@H](OC(=O)C)[C@H](O)C[C@H]([C@@H]1COC(=O)C)/C=C/C=C/CCC</smiles> is 1,4-diacetoxypalitantin. It is also related to or classified as ketone . It is also related to or classified as carboxylic ester .
The molecule <smiles>C([C@@H](CO)O)C(=O)C(=O)[O-]</smiles> is a ketoaldonate and a member of arabinonates. It derives from a D-arabinonate. It is a conjugate base of a 2-dehydro-3-deoxy-D-arabinonic acid.
The molecule <smiles>CC(C)C[C@H]([NH3+])C(O)=O</smiles> is the L-enantiomer of leucinium. It has the role of Saccharomyces cerevisiae metabolite. It has the role of plant metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of L-leucine. It is also related to or classified as leucinium .
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)CCC(F)(F)F</smiles> is LSM-38872. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[NH3+]</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-linoleoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion and a lysophosphatidylethanolamine zwitterion 18:2. It derives from a linoleic acid. It is a tautomer of a 2-linoleoyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>[H][C@@]1(O[C@@H]2O[C@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC)[C@@H](C)O3)[C@H](O)[C@H]2O[C@H]2C[C@H](OC)[C@H](CO2)NC(C)C)C#C\C=C/C#C[C@]2(O)[C@H](O[C@H]3C[C@H](OC(=O)c4cc(OC)c(OC)cc4NC(=O)C(=C)OC)[C@H](O)[C@H](C)O3)C(=O)C(NC(=O)OC)=C1/C2=C\CSSSC</smiles> is A naturally occurring antibiotic and antitumor agent isolated from Actinomadura verrucosopora. Its chemical structure consists of a core bicyclo[7.3.1]tridecadiynene moiety containing a 1,5-diyn-3-ene as part of a ten-membered ring, a alpha,beta-unsaturated ketone with a bridgehead double bond and an attached allylic trisulfide. This ring system is attached at one end by a trisaccharide moiety and at the opposite end by a 2-deoxy-L-fucose-anthranilate  moiety. The trisaccharide consists of a hydroxyamino sugar which is connected to a isopropylamino sugar through a glycosidic linkage and a thiomethyl sugar through an NH-O linkage. It has the role of alkylating agent. It has the role of antineoplastic agent. It is also related to or classified as esperamicin.
The molecule <smiles>NO</smiles> is the simplest hydroxylamine, consisting of ammonia bearing a hydroxy substituent. It is an intermediate in the biological nitrification by microbes like bacteria. It has the role of nitric oxide donor. It has the role of nucleophilic reagent. It has the role of EC 1.1.3.13 (alcohol oxidase) inhibitor. It has the role of EC 4.2.1.22 (cystathionine beta-synthase) inhibitor. It has the role of bacterial xenobiotic metabolite. It has the role of EC 4.3.1.10 (serine-sulfate ammonia-lyase) inhibitor. It has the role of algal metabolite. It is a conjugate acid of hydroxyazanide. It is a conjugate acid of aminooxidanide. It is also related to or classified as hydroxylamines.
The molecule <smiles>COC1=C(C=C(C=C1)C[C@@H]2C3=CC(=C(C=C3CCN2)OC)OC)OC</smiles> is a benzylisoquinoline alkaloid that is (R)-norlaudanosoline in which the four phenolic hydrogens have been replaced by methyl groups. It is an aromatic ether, a benzylisoquinoline alkaloid, a benzyltetrahydroisoquinoline, a polyether and a secondary amino compound. It derives from a (R)-norlaudanosoline. It is a conjugate base of a (R)-tetrahydropapaverine(1+).
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)NC(C)C</smiles> is 1-[[(3S,9S,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]-1-methyl-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.