mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1=C(CC[C@H]2C(=C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC1=O</smiles> is A triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has the role of antibacterial agent. It has the role of plant metabolite.  It is also related to or classified as secondary alcohol .  It is also related to or classified as triterpenoid . It is also related to or classified as octahydronaphthalenes, cyclic terpene ketone.
The molecule <smiles>O(C1=C(C=CC(O)=C1)/C=C/C=O)C</smiles> is 3-(4-Hydroxy-2-methoxyphenyl)-2-propenal. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an L-Fucp-(1->2)-[D-Galp-(1->3)]-D-Galp in which the both the L-fucosyl group at position 2 and the D-galactosyl groups at position 3 have alpha- configuration. It is also related to or classified as L-Fucp-(1->2)-[D-Galp-(1->3)]-D-Galp .
The molecule <smiles>C([C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)N)C(=O)N</smiles> is a dipeptide formed from two L-asparagine units. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-asparagine.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-octadecadienoyl-L-carnitine where the acyl group specified is linoleyl. It has a role as a human metabolite and a human urinary metabolite. It derives from a linoleic acid.
The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)O)N)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)OP(=O)(O)OCCCCCCN</smiles> is an L-tyrosine derivative having a 3'-O-{[(6-aminohexyl)oxy](hydroxy)phosphoryl}uridine phosphate attached to the phenolic hydroxy group via a phosphoester linkage. It is a uridine bisphosphate and a L-tyrosine derivative.
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)CN(C)C(=O)C4CCCCC4</smiles> is N-[[(3S,9R,10S)-16-(benzenesulfonamido)-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-methylcyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)CO)O5)C)C</smiles> is a withanolide that is 27-deoxywithaferin A substituted by a hydroxy group at position 19. Isolated from Physalis longifolia, it exhibits antineoplastic activity. It has a role as an antineoplastic agent. It is a delta-lactone, a 4-hydroxy steroid, an enone, an ergostanoid, a primary alcohol, a secondary alcohol, a withanolide and an epoxy steroid. It derives from a withaferin A.
The molecule <smiles>COC(=O)CC[C@]1(C)[C@@H](CC[C@H]2C(=C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)C(C)=CC[C@H]1C(C)(C)O</smiles> is A triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has the role of antibacterial agent. It has the role of plant metabolite. It is also related to or classified as diol . It is also related to or classified as methyl ester . It is also related to or classified as triterpenoid .
The molecule <smiles>CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is A beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosaminide disaccharide consisting of benzyl 2-acetamido-2-deoxy-D-galactoside having a beta-D-galactosyl residue attached at the 3-position. It is also related to or classified as beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosaminide .
The molecule <smiles>CC1=CC=C(CC1)[C@H](C)CCC=C(C)C</smiles> is a sesquiterpene that is cyclohexa-1,3-diene which is substituted by a methyl group at position 1 and a 6-methylhept-5-en-2-yl group at position 4 (the R enantiomer). It has a role as a plant metabolite. It is a sesquiterpene and an alicyclic compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCCCC)O)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O</smiles> is a mycolate ester formed by esterification of (2R,3R,20Z,35Z)-3-hydroxy-2-tetracosanylhexapentaconta-20,35-dienoic acid with the 6-OH of D-glucose. (C80 is the average tail length of a reported naturally occurring range of 72-86 carbon atoms.) It derives from a D-glucopyranose.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C</smiles> is (4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-14-[[oxo-(propan-2-ylamino)methyl]amino]-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC[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 a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxyoctacosanoyl-CoA [(R)-3-hydroxymontanoyl-CoA]; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain fatty acyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxyoctacosanoyl-CoA.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=C3</smiles> is N-[(4S,7R,8S)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N</smiles> is a diadenosyl triphosphate having the two 5'-adenosyl residues attached at the P(1)- and P(3)-positions. It has a role as a mouse metabolite. It is a conjugate acid of a P(1),P(3)-bis(5'-adenosyl) triphosphate(4-).
The molecule <smiles>CCOC(=O)CC[C@]1(C)[C@@H](CC[C@H]2C(C)=CC[C@@H](C(C)=C)[C@]2(C)CCC(O)=O)C(=C)CC[C@H]1C(C)(C)O</smiles> is A triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has the role of antibacterial agent. It has the role of plant metabolite. It is also related to or classified as ethyl ester .  It is also related to or classified as triterpenoid . It is also related to or classified as hydroxy monocarboxylic acid.
The molecule <smiles>CC(=O)NC1=CC=C(C=C1)C(=O)NC2=CC=CC=C2N</smiles> is a benzamide obtained by formal condensation of the carboxy group of 4-acetamidobenzoic acid with one of the amino groups of 1,2-phenylenediamine. An oral cytostatic drug with impressive differential activity against leukemic cells and normal stem-cells. Also used in combination therapy for selected tumors including non-smoll cell lung, pancreatic, breast, and colorectal cancers. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor and an antineoplastic agent. It is a member of acetamides, a member of benzamides and a substituted aniline. It derives from a 1,2-phenylenediamine.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O</smiles> is an amino tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and glucose in a linear sequence, all joined by beta-linkages. It is also related to or classified as glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>COC1=CC2=C(C=C1)N(C(=O)C(O2)O)O</smiles> is a lactol that is DIBOA in which the hydrogen at position 7 is replaced by a methoxy group. It has been isolated from the maize plants. It has a role as a plant metabolite and an allelochemical. It is a lactol, a benzoxazine, an aromatic ether and a cyclic hydroxamic acid. It derives from a DIBOA.
The molecule <smiles>CN(CCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=C(C=C2)Br)F)CC=C</smiles> is an aromatic ketone that is 2-fluoro-4'-bromobenzophenone in which the hydrogen at position 4 (meta to the fluoro group) is replaced by a 6-[methyl(prop-2-en-1-yl)amino]hexyl}oxy group. An inhibitor of lanosterol synthase. It has a role as an EC 5.4.99.7 (lanosterol synthase) inhibitor and an antineoplastic agent. It is an aromatic ketone, an aromatic ether, a member of monofluorobenzenes, a member of bromobenzenes, a tertiary amino compound and an olefinic compound. It derives from a benzophenone. It is a conjugate base of a Ro 48-8071(1+).
The molecule <smiles>[H]C(=O)N(CC1=Nc2c(NC1)nc(N)[nH]c2=O)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O</smiles> is dianion of 10-formyldihydrofolic acid arising from deprotonation of both carboxylic acid functions. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as dihydrofolates.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CCC)C</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C(N[C@@H](CC)C(=O)NCC([O-])=O)CC[C@H]([NH3+])C([O-])=O</smiles> is Ophthalmate. It has the role of human metabolite. It is also related to or classified as oligopeptide .
The molecule <smiles>CCCC(=O)[O-]</smiles> is a short-chain fatty acid anion that is the conjugate base of butyric acid, obtained by deprotonation of the carboxy group. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, a metabolite and a human metabolite. It is a conjugate base of a butyric acid.
The molecule <smiles>COC(=O)CC[C@]1(C)[C@@H](CC[C@H]2C(C)=CC[C@@H](C(C)=C)[C@]2(C)CCC(O)=O)C(=C)CC[C@H]1C(C)(C)O</smiles> is A triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of  Lansium domesticum. It has the role of metabolite. It has the role of antibacterial agent. It has the role of plant metabolite. It is also related to or classified as methyl ester . It is also related to or classified as tertiary alcohol .   It is also related to or classified as triterpenoid . It is also related to or classified as hydroxy monocarboxylic acid, dicarboxylic acid monoester.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A 3-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-hydroxyicosanoyl-CoA. It is also related to or classified as 3-hydroxy fatty acyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-) .
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCc1ccccc1C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a {3-[2-(trifluoromethyl)phenyl]propanoyl} group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has the role of mimotope. It is also related to or classified as polypeptide . It is also related to or classified as lipopeptide.
The molecule <smiles>CC1=CC(=C(C=C1)C)N=NC2=C(C=C(C(=C2)C)N=NC3=C(C=CC4=CC=CC=C43)O)C</smiles> is a bis(azo) compound that is 2-naphthol substituted at position 1 by a {4-[(2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl}diazenyl group. A fat-soluble dye predominantly used for demonstrating triglycerides in frozen sections and for staining of protein bound lipids in paraffin sections. It has a role as a histological dye. It is a member of azobenzenes, a bis(azo) compound and a member of naphthols. It derives from a 2-naphthol.
The molecule <smiles>O([C@H]1[C@H](O)[C@H](OC(O)[C@@H]1NC(=O)C)CO[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C</smiles> is A branched amino trisaccharide consisting of 2-acetamido-2-deoxy-D-glucopyranose in which the hydroxy groups at positions 3 and 6 have each been glycosylated by a alpha-L-fucopyranosyl group. Its functional parent is alpha-L-Fucp-(1->3)-D-GlcpNAc. Its functional parent is alpha-L-Fucp-(1->6)-D-GlcpNAc. It is also related to or classified as acetamides, amino trisaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H](CO)O)OC(=O)CCCCCCCCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which both acyl groups are specified as hexadecanoyl (palmitoyl); major species at pH 7.3. It is a phosphatidylglycerol 32:0(1-) and a 1-acyl-2-palmitoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-). It is a conjugate base of a 1,2-palmitoyl-sn-glycero-3-phospho-(1'-sn-glycerol).
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])OP(=O)([O-])OC[C@H]([C@H]([C@H](CN1C2=C(CC3=C1NC(=O)NC3=O)C=CC(=C2)O)O)O)O</smiles> is a polyanionic polymer obtained by global deprotonation of the carboxy and phosphate groups of reduced coenzyme F420-(gamma-Glu)n. Major microspecies at pH 7.3 It is a carboxylic acid anion, a dialkyl phosphate anion and a polyanionic polymer. It derives from a 7,8-didemethyl-8-hydroxy-5-deazariboflavin.
The molecule <smiles>CC(=O)N[C@@H](CCCNC(N)=O)C(O)=O</smiles> is the L-enantiomer of N-acetylcitrulline. Its functional parent is L-citrulline. It is a conjugate acid of N-acetyl-L-citrullinate.  It is also related to or classified as N-acetylcitrulline . It is also related to or classified as N-acetyl-L-amino acid.
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)C)[C@@H](C)CO)C)CN(C)CC4=CC=CC=C4</smiles> is N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)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>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)C(=O)C)C)OC)C</smiles> is N-[(5R,6R,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(CC[NH+]=C(N)N)C(=O)C(=O)[O-]</smiles> is a zwitterion obtained by transfer of a proton from the carboxy to the guanidino group of 5-guanidino-3-methyl-2-oxopentanoic acid; major species at pH 7.3. It is a tautomer of a 5-guanidino-3-methyl-2-oxopentanoic acid.
The molecule <smiles>CCC(C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C[C@@H](OC)O[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1</smiles> is A diterpenoid isolated from the aerial parts of Ajuga bracteosa and has been shown to exhibit antifeedant activity. It has the role of antifeedant. It has the role of plant metabolite.  It is also related to or classified as diterpenoid . It is also related to or classified as acetate ester . It is also related to or classified as spiro-epoxide, furofuran, cyclic acetal.
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)\C=C\c1cccc(c1)[N+]([O-])=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a [(2E)-3-(3-nitrophenyl)prop-2-enoyl]- group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has the role of mimotope. It is also related to or classified as polypeptide . It is also related to or classified as lipopeptide.
The molecule <smiles>CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Zn+2]</smiles> is a dithiocarbamate salt that is the zinc salt of dimethyldithiocarbamic acid. It is a broad-spectrum fungicide and bird and animal repellent that is also used to accelerate the vulcanisation of rubber. It has a role as an apoptosis inducer and an antifungal agrochemical. It is a dithiocarbamate salt and a zinc molecular entity. It contains a zinc(2+) and a dimethyldithiocarbamate. It derives from a dimethyldithiocarbamic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)[O-])O</smiles> is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxyhexacosanoic acid (2-hydroxycerotic acid), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a very long-chain fatty acid anion and a 2-hydroxy fatty acid anion 26:0. It derives from a cerotate. It is a conjugate base of a 2-hydroxyhexacosanoic acid.
The molecule <smiles>CC1=C(C=C(C=C1)C(C)C)O</smiles> is a phenol that is a natural monoterpene derivative of cymene. An inhibitor of bacterial growth, it is used as a food additive. Potent activator of the human ion channels transient receptor potential V3 (TRPV3) and A1 (TRPA1). It has a role as a volatile oil component, a flavouring agent, an antimicrobial agent, an agrochemical and a TRPA1 channel agonist. It is a member of phenols, a p-menthane monoterpenoid and a botanical anti-fungal agent. It derives from a hydride of a p-cymene.
The molecule <smiles>C/C/1=C\\CC/C(=C/CC(=C(C)C)CC/C(=C/CC1)/C)/C</smiles> is a fourteen-membered macrocyclic diterpene consisting of 12-isopropylidene-1,5,9-trimethylcyclotetradecane having three endocyclic double bonds located at positions 1, 5 and 9. It has a role as a bacterial metabolite. It is a diterpene, a macrocycle and a cycloalkatriene. It derives from a hydride of a cembrane.
The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](NC[C@H]([C@@H](CN(C2=O)C)OC)C)C</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol where icosanoyl and oleoyl are the 1- and 2-acyl groups respectively. It derives from an oleic acid and an icosanoic acid.
The molecule <smiles>CCC(C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4CC(O)O[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1</smiles> is A  diterpenoid isolated from the aerial parts of  Ajuga bracteosa and has been shown to exhibit antifeedant activity. It has the role of antifeedant. It has the role of plant metabolite.  It is also related to or classified as diterpenoid . It is also related to or classified as acetate ester . It is also related to or classified as spiro-epoxide, furofuran, cyclic acetal.
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)\C=C\c1cccc(C)c1)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a [(2E)-3-(m-tolyl)prop-2-enoyl]- group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has the role of mimotope. It is also related to or classified as polypeptide . It is also related to or classified as lipopeptide.
The molecule <smiles>C(C(=O)[O-])F</smiles> is a haloacetate(1-) resulting from the deprotonation of the carboxy group of fluoroacetic acid. It derives from an acetate. It is a conjugate base of a fluoroacetic acid.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C)C</smiles> is N-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC[C@H]1C[C@@]23C(=O)/C(=C(\\[C@]4([C@@H]5CC[C@@H]([C@@H]([C@H]5C=C[C@H]4C/C=C/C/C(=C/[C@]2(C=C1C(=O)O)C)/C)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)NC(=O)C7=C(C=CN7)Cl)O)C)CC)/O)/C(=O)O3</smiles> is a carbohydrate-containing antibiotic isolated from Actinomadura sp. MK73-NF4. It specifically inhibits the growth of gram-positive bacteria including multi-drug resistant strains such as Staphylococcus aureus MS9610 and menthicilin-resistant S.aureus (MRSA). It has a role as a metabolite, an antimicrobial agent and an antibacterial agent. It is an amide, an organochlorine compound, a monocarboxylic acid, a gamma-lactone, a macrocycle, a member of pyrroles, a trideoxyhexose derivative, a carbohydrate-containing antibiotic, an oxaspiro compound and a cyclic ketone.
The molecule <smiles>CN\\1C2=CC=CC=C2S/C1=C\\C=C/C3=CC=[N+](C4=CC=CC=C34)CCC[N+](C)(C)C</smiles> is a cationic C3 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is a cyanine dye, a benzothiazolium ion and a quinolinium ion.
The molecule <smiles>NC1=NC(=O)N(C=C1)[C@@H]1OC(COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)=C[C@H]1O</smiles> is 3'-deoxy-3',4'-didehydro-CTP(4-). Its functional parent is CTP. It is also related to or classified as organophosphate oxoanion.
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)C(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)C4CCCCC4</smiles> is N-[[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as (9Z,12Z)-octadecadienoyl and octadecanoyl respectively. It is a diacylglycerol 36:2 and a 1,2-diacyl-sn-glycerol. It derives from a linoleic acid and an octadecanoic acid.
The molecule <smiles>CC(C)C(=O)O[C@H]1CC[C@@H]2[C@@](C)([C@@H]3C[C@H]4CC(O)O[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1</smiles> is A  diterpenoid isolated from Ajuga bracteosa and has been shown to exhibit antifeedant activity. It has the role of antifeedant. It has the role of plant metabolite.  It is also related to or classified as diterpenoid . It is also related to or classified as acetate ester . It is also related to or classified as spiro-epoxide, furofuran, cyclic acetal.
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)\C=C\c1ccc(Cl)cc1)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a [(2E)-3-(4-chlorophenyl)prop-2-enoyl]-group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has the role of mimotope. It is also related to or classified as polypeptide . It is also related to or classified as lipopeptide, monochlorobenzenes.
The molecule <smiles>CCC(CC)[C@@H]([C@H]1[C@@H](C[C@@H]([C@H]1O)C(=O)O)N=C(N)N)NC(=O)C.O.O.O.O</smiles> is a hydrate that is the trihydrate form of peramivir. Used for the treatment of acute uncomplicated influenza in patients 18 years and older who have been symptomatic for no more than two days. It has a role as an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and an antiviral drug.