mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(C)C[C@@H](C(=O)O)NC(=O)C1=C(C=C(C=C1)NCC2=CN=CN2)C3=CC=CC4=CC=CC=C43</smiles> is an N-acyl-L-amino acid obtained by condensation of the carboxy group of 4-{[(imidazol-4-yl)methyl]amino}-2-(naphthalen-1-yl)benzoic acid with the amino group of L-leucine. An inhibitor of geranylgeranyltransferase type I. It has a role as an EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor. It is a L-leucine derivative, a N-acyl-L-amino acid, a member of naphthalenes, a biaryl, a member of imidazoles, a member of benzamides, a substituted aniline and a secondary amino compound. It is a conjugate base of a GGTI-2133 free base(1+).
The molecule <smiles>C=1(C(=CC(=CC1O)CCCCC)O)[C@H]2[C@](C[C@@](C(=C2)C)(O)[H])([H])C(C)=C</smiles> is A hydroxy-cannabidiol that is cannabidiol in which the 6-pro-S hydrogen of the cyclohexene ring has been replaced by a hydroxy group. It is one of the main metabolites of cannabidiol by human liver microsomes, produced by CYP2C19 and CYP3A. It has the role of human xenobiotic metabolite.   It is also related to or classified as secondary alcohol . It is also related to or classified as hydroxy-cannabidiol, resorcinols, olefinic compound.
The molecule <smiles>CCCCCCCCC(=O)O[Si](C)(C)C</smiles> is a silyl ester obtained by replacing the hydrogen of the carboxy group of nonanoic acid by a trimethylsilyl group. It derives from a nonanoic acid.
The molecule <smiles>C(CCC(O)=O)CCC/C=C\C/C=C\C=C\[C@H](CCCCC)OO</smiles> is A hydroperoxyicosatrienoic acid that is (8Z,11Z,13E)-icosatrienoic acid in which the pro-S hydrogen at position 15 has been replaced by a hydroperoxy group. It is a conjugate acid of (8Z,11Z,13E,15S)-15-hydroperoxyicosa-8,11,13-trienoate. It is also related to or classified as hydroperoxyicosatrienoic acid.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=O)C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O</smiles> is the conjugate base of pelargonidin 3-O-rutinoside 5-O-beta-D-glucoside; major species at pH 7.3. It is a conjugate base of a pelargonidin 3-O-rutinoside 5-O-beta-D-glucoside.
The molecule <smiles>CCCC[C@H](C(=O)[O-])[NH3+]</smiles> is a D-alpha-amino acid zwitterion arising from the transfer of a proton from the carboxy to the amino group of D-norleucine; major species at pH 7.3. It is a tautomer of a D-norleucine.
The molecule <smiles>CC(=O)N1[C@@H]([C@H]([C@H]1CO)C2=CC=CC=C2)CN(CCOC)C(=O)C3=CN=CC=C3</smiles> is N-[[(2S,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-(2-methoxyethyl)-3-pyridinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC1=CC=CC=C1I</smiles> is an iodoarene that is 2-methylbenzene substituted by an iodo group at position 1. It is a member of toluenes and an iodoarene.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCCCCC(=O)NCCO</smiles> is a N-(long-chain-acyl)ethanolamine that is the ethanolamide of (15Z)-tetracosenoic acid. It has a role as a human metabolite. It is a N-(monounsaturated fatty acyl)ethanolamine, an endocannabinoid and a N-(long-chain-acyl)ethanolamine. It derives from a (15Z)-tetracosenoic acid.
The molecule <smiles>[H][C@@]12[C@@H](O)C=CC=C1C[C@@]13SS[C@@](CO)(N(C)C1=O)C(=O)N23</smiles> is A pyrazinoindole with a disulfide bridge spanning a dioxo-substituted pyrazine ring; mycotoxin produced by several species of fungi. It has the role of mycotoxin. It has the role of immunosuppressive agent. It has the role of antifungal agent. It has the role of proteasome inhibitor. It has the role of EC 2.5.1.58 (protein farnesyltransferase) inhibitor. It is also related to or classified as organic disulfide .  It is also related to or classified as dipeptide . It is also related to or classified as organic heterotetracyclic compound, pyrazinoindole.
The molecule <smiles>C1[C@H]2[C@H]([C@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C#CC4=CN=CC=C4</smiles> is (6R,7R,8S)-8-(hydroxymethyl)-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)F)N=N2)[C@H](C)CO</smiles> is 3-fluoro-N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C/C(=C\\1/C(=O)C[C@@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@H]([C@]3(C)C(=O)O)OC(=O)C)C)C)/C=C/C=C(\\C)/C(/C=C/C(C)(C)O)OC</smiles> is a tricyclic triterpenoid of the isomalabaricane group. It has a role as an antineoplastic agent and a metabolite. It is a tricyclic triterpenoid, an enone, an oxo monocarboxylic acid, an acetate ester and an ether. It is a conjugate acid of a globostellatate B(1-).
The molecule <smiles>C[C@H]1[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45</smiles> is a monoterpenoid indole alkaloid with formula C21H24N2O3, isolated from Vinca sardoa and Uncaria rhynchophylla. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, a methyl ester and an organic heteropentacyclic compound.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a triacylglycerol 52:3 in which the acyl groups at positions 1, 2 and 3 are specified as palmitoyl, linoleoyl and oleoyl respectively. It has a role as a Caenorhabditis elegans metabolite and a mouse metabolite. It is a triacyl-sn-glycerol, a triacylglycerol 52:3 and a linoleoyl containing 1,2,3-triacyl-sn-glycerol.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C[C@H]1O</smiles> is cordycepin triphosphate. It has the role of antiviral agent. It has the role of antimetabolite. It has the role of antineoplastic agent. It has the role of antifungal agent. Its functional parent is cordycepin. It is also related to or classified as purine ribonucleoside 5'-triphosphate.
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)CN(C)C</smiles> is 1-[(4R,7S,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=NN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 6-azauridine 5'-monophosphate. Major species at pH 7.3. It has a role as an antineoplastic agent and an EC 4.1.1.23 (orotidine-5'-phosphate decarboxylase) inhibitor. It is a conjugate base of a 6-azauridine 5'-monophosphate.
The molecule <smiles>C(CCC([O-])=O)CCC/C=C\C/C=C\C=C\[C@H](CCCCC)OO</smiles> is A hydroperoxyicosatrienoate resulting from the deprotonation of the carboxy group of (8Z,11Z,13E,15S)-15-hydroperoxyicosa-8,11,13-trienoic acid. The major species at pH 7.3. It is also related to or classified as hydroperoxyicosatrienoate.
The molecule <smiles>C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C</smiles> is an ergostanoid that is ergosta-6,22-dien-3-ol with a peroxy group between positions 5 and 8 (the 3beta,5alpha,8alpha,22E stereoisomer). Isolated from Ganoderma lucidum and Cordyceps sinensis, it exhibits antimycobacterial, trypanocidal and antineoplastic activities. It has a role as a metabolite, an antineoplastic agent, an antimycobacterial drug and a trypanocidal drug. It is an organic peroxide, an ergostanoid, a 3beta-sterol and a member of phytosterols. It derives from an ergosterol.
The molecule <smiles>C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)[C@@H]2C1)C)C(=O)O)CO</smiles> is a pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 3, 23 and 29. It has been isolated from the stem bark of Kalopanax pictus. It has a role as a metabolite and a plant metabolite. It is a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of an oleanane.
The molecule <smiles>C1=CC(=CN=C1)C(=O)CCC(=O)[O-]</smiles> is a carboxylic acid anion resulting from the removal of a proton from the carboxy group of 4-oxo-4-(pyridin-3-yl)butanoic acid. The major species at pH 7.3. It is a conjugate base of a 4-oxo-4-(pyridin-3-yl)butanoic acid.
The molecule <smiles>CSCCNC1=C2C(=NC(=N1)SCCC(F)(F)F)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(C(P(=O)(O)O)(Cl)Cl)O)O)O</smiles> is a nucleoside triphosphate analogue that is 5'-O-[({[dichloro(phosphono)methyl](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]adenosine carrying additional 2-(methylsulfanyl)ethyl and (3,3,3-trifluoropropyl)sulfanyl substituents at positions N6 and C2 respectively. Used (in the form of its tetrasodium salt) as an intravenous antiplatelet drug that prevents formation of harmful blood clots in the coronary arteries. It has a role as a platelet aggregation inhibitor and a P2Y12 receptor antagonist. It is a member of adenosines, a nucleoside triphosphate analogue, an organofluorine compound, an aryl sulfide, an organochlorine compound and a secondary amino compound. It is a conjugate acid of a cangrelor(4-).
The molecule <smiles>OS(=O)[O-].[Na+]</smiles> is an inorganic sodium salt and a sulfite salt. It has a role as a mutagen. It contains a hydrogensulfite.
The molecule <smiles>C=1(C=CC(O)=CC1)C[C@]([H])(NC(CCCCCCC/C=C\CCCCCCCC)=O)C(=O)[O-]</smiles> is N-oleoyl-L-tyrosine(1-). Its functional parent is oleate. It is also related to or classified as N-(fatty acyl)-L-tyrosine(1-) .
The molecule <smiles>CN(C)CC(=O)N1[C@@H]([C@H](C12CN(C2)CCC(F)(F)F)C3=CC=CC=C3)CO</smiles> is 2-(dimethylamino)-1-[(2S,3R)-2-(hydroxymethyl)-3-phenyl-6-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-1-yl]ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=CC2=C(N=C1)N=C(O2)C3=C(C=CC(=C3)NC(=O)C4=CC=CO4)Cl</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of 2-furoic acid with the aromatic amino group of 4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline. It has a role as a proteasome inhibitor and an antiparasitic agent. It is an oxazolopyridine, a member of furans, an aromatic amide, a ring assembly and a member of monochlorobenzenes. It derives from a 2-furoic acid.
The molecule <smiles>C([C@H](C=O)O)[C@@H](C(=O)O)N</smiles> is a glutamic semialdehyde that is L-glutamic 5-semialdehyde substituted by a hydroxy group at position 4. It has a role as a Saccharomyces cerevisiae metabolite, a mouse metabolite and a human metabolite. It derives from a L-glutamic 5-semialdehyde. It is a tautomer of a L-4-hydroxyglutamate semialdehyde zwitterion.
The molecule <smiles>[29Si]</smiles> is the stable isotope of silicon with relative atomic mass 28.9764947, 4.683 atom percent natural abundancy, and nuclear spin (1)/2.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCCC(=O)[O-]</smiles> is a hexatriacontapentaenoate that is the conjugate base of (21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoic acid.
The molecule <smiles>C1(CSCCC1)C2CC(C(=C(C2)O)C(CCC)=NOCC(OC=3C=CC(=CC3)Cl)C)=O</smiles> is A cyclic ketone that is 3-hydroxycyclohex-2-en-1-one substituted by a N-[2-(4-chlorophenoxy)propoxy]butanimidoyl group at position 2 and by a thian-3-yl group at position 5. It is a herbicide used for the control of grass weeds in rice. It has the role of herbicide. It has the role of EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor. It is also related to or classified as enol .  It is also related to or classified as oxime O-ether . It is also related to or classified as aromatic ether, organosulfur heterocyclic compound, cyclic ketone, monochlorobenzenes.
The molecule <smiles>CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCC3=CC=C(C=C3)NO</smiles> is a sulfonamide formed by dansylation of 4-hydroxyaminobenzylamine; used as a fluorescence-labelled model hapten. It is a sulfonamide, a member of hydroxylamines and a tertiary amino compound.
The molecule <smiles>CC(=O)C1=C(C=C(C=C1)O)O</smiles> is a dihydroxyacetophenone that is acetophenone carrying hydroxy substituents at positions 2' and 4'. It has a role as a plant metabolite. It is a member of resorcinols and a dihydroxyacetophenone.
The molecule <smiles>O=C(O[C@@H]1OC[C@@H](O)[C@H](C1OC(=O)CCCCCCCCCCC(CC)C)O)/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C(=O)O)\C)\C)\C)/C)/C)/C</smiles> is Diapolycopenedioic acid xylosyl ester B. It is also related to or classified as triterpenoid .
The molecule <smiles>C=C(C(=O)O)O[C@H]1C=C[C@@H]([C@H]([C@@H]1O)C(=O)O)C(=O)CCC(=O)O</smiles> is a tricarboxylic acid. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a (1R,2S,5S,6S)-2-(3-carboxylatopropanoyl)-5-[(1-carboxylatovinyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylate.
The molecule <smiles>CC(C)(C#C)NC(=O)C1=CC(=CC(=C1)Cl)Cl</smiles> is a member of the class of benzamides resulting from the formal condensation of the carboxy group of 3,5-dichlorobenzoic acid with the amino group of 2-methylbut-3-yn-2-amine. It is used as a systemic post-emergent herbicide for the control grass and broadleaf weeds in a wide range of in a wide variety of fruit and root crops. It has a role as a herbicide and an agrochemical. It is a dichlorobenzene, a terminal acetylenic compound and a member of benzamides.
The molecule <smiles>C1[C@H]2[C@H]([C@@H](O1)[C@@H]([C@@H](O2)O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@H]([C@H]5[C@@H]([C@@H](O4)CO5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)O</smiles> is a linear polysaccharide made up from alternating D-galactose and 3,6-anhydro-alpha-L-galactopyranose residues joined by alpha-(1->3)- and beta-(1->4)-linkages. It has a role as a marine metabolite. It derives from a galactan.
The molecule <smiles>CN1C=C(C(=N1)C(F)F)C(=O)NC2=CC=CC3=C2C4CCC3C4=C(Cl)Cl</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with the amino group of 9-(dichloromethylene)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-amine. It is an aromatic amide, an organochlorine compound, an organofluorine compound, a member of pyrazoles, an olefinic phospholipid and a bridged compound.
The molecule <smiles>C(CCN(CCCN)CCCN)CN</smiles> is a polyazaalkane that is spermidine in which the amino hydrogen at postion 4 is replaced by a 3-aminopropyl group It has a role as a bacterial metabolite. It is a polyazaalkane, a primary amino compound and a tertiary amino compound. It derives from a spermidine. It is a conjugate acid of a N(4)-aminopropylspermidine(4+).
The molecule <smiles>CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC</smiles> is a triglyceride obtained by condensation of each of the three hydroxy groups of glycerol with hexanoic (caproic) acid. It has a role as an insect repellent. It is a triglyceride and a hexanoate ester.
The molecule <smiles>C(=[NH2+])(NCCC[C@@H](C(=O)N1[C@H](C(N2[C@H](C(=O)NCC(N[C@H](C(N[C@H](C(=O)N3[C@H](C(=O)N[C@H](C(N[C@H](C([O-])=O)CCCNC(=[NH2+])N)=O)CC=4C=CC=CC4)CCC3)CO)=O)CC=5C=CC=CC5)=O)C[C@H](C2)O)=O)CCC1)[NH3+])N</smiles> is A peptide cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of [Hyp(3)]-bradykinin; major species at pH 7.3. It has the role of bradykinin receptor agonist. It has the role of human urinary metabolite. It is a conjugate acid of [Hyp(3)]-bradykinin. It is also related to or classified as peptide cation.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylethanolamine 34:1 zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine. It is a tautomer of a 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>CC1=CCC[C@]2([C@H]1CC3=C(C2=O)OC=C3C)C</smiles> is a sesquiterpenoid that is 4,4a,7,8,8a,9-hexahydronaphtho[2,3-b]furan substituted by methyl groups at positions 3, 5 and 8a and an oxo group at position 9 (the 4aS,8aS stereoisomer). It is isolated from the methanol extract of the whole plant of Chloranthus japonicus and acts as a chitin synthase inhibitor. CJ-01 also shows antifungal activity against various human and phytophathogenic fungi. It has a role as a metabolite, an EC 2.4.1.16 (chitin synthase) inhibitor and an antifungal agent. It is a sesquiterpenoid, an enone, a cyclic ether, an organic heterotricyclic compound, an aromatic ketone and a cyclic terpene ketone.
The molecule <smiles>CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)O)C=C3)C5=CC=C(C=C5)S(=O)(=O)O</smiles> is the iminium ion derived from acid green 5 (the disodium salt). It is a conjugate acid of an acid green 5(2-).
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)CCC4=CC=CC=C4</smiles> is 1-cyclohexyl-3-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1COC[C@H]1OC2=CC=C(C=C2)CC3=C(C=CC(=C3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)Cl</smiles> is a C-glycosyl compound consisting of a beta-glucosyl residue having a (4-chloro-3-{4-[(3S)-tetrahydrofuran-3-yloxy]benzyl}phenyl group at the anomeric centre. A sodium-glucose co-transporter 2 inhibitor used as an adjunct to diet and exercise to improve glycemic control in adults with type 2 diabetes mellitus. It has a role as a sodium-glucose transport protein subtype 2 inhibitor and a hypoglycemic agent. It is a C-glycosyl compound, an aromatic ether, a tetrahydrofuryl ether and a member of monochlorobenzenes.
The molecule <smiles>CS(C1=CC(CNC2=NC(NC3=CC=C4N(C(CC4=C3)=O)C(C)C)=NC=C2C(F)(F)F)=CC=C1)(=O)=O</smiles> is A member of the class of pyrimidines that is pyrimidine which has been substituted at positions 2, 4, and 5 by (1-isopropyl-2-oxo-2,3-dihydro-1H-indol-5-yl)amino, [3-(methylsulfonyl)benzyl]amino, and trifluoromethyl groups, respectively. It is also related to or classified as sulfone . It is also related to or classified as oxindoles, pyrimidines, secondary amino compound, (trifluoromethyl)benzenes.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=C4</smiles> is N-[(4S,7S,8R)-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]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCC(=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](CCCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 16 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)CC3CCCC3)C)OC)C</smiles> is 1-[(5S,6S,9S)-8-(cyclopentylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@H]([C@]4(C)CCC(=O)OC)C(C)(CO)O)C)[C@@H]2C1)C)C(=O)O)CO</smiles> is a tetracyclic triterpenoid with a seco-oleanane type skeleton isolated from the stem barks of Kalopanax pictus. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a tetracyclic triterpenoid, a hydroxy monocarboxylic acid and a methyl ester.
The molecule <smiles>CN1CCCC1CC(C)=O</smiles> is A methyl ketone that is acetone in which one of the hydrogens is replaced by a 1-methylpyrrolidin-2-yl group. It is also related to or classified as N-alkylpyrrolidine, methyl ketone, tertiary amino compound.
The molecule <smiles>COc1ccc(c(OC(C)C)c1)C1=N[C@@H]([C@@H](N1C(=O)N1CCNC(=O)C1)c1ccc(Cl)cc1)c1ccc(Cl)cc1</smiles> is Nutlin-3. It has the role of anticoronaviral agent. It is also related to or classified as Nutlin . It is also related to or classified as piperazinone.
The molecule <smiles>C(CSC[C@@H]1[C@H]([C@H](C(O1)O)O)O)[C@@H](C(=O)[O-])[NH3+]</smiles> is zwitterionic form of S-(5-deoxy-D-ribos-5-yl)-L-homocysteine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a S-(5-deoxy-D-ribos-5-yl)-L-homocysteine.
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]4[C@@]5([C@@]3(CCCC5)C)O4)C</smiles> is the epoxy steroid formed from cholest-5-ene by formal addition of oxygen across the 5,6 double bond with alpha-configuration at both C-5 and C-6. It derives from a hydride of a 5alpha-cholestane.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a N-acylsphingosine in which the ceramide N-acyl group is specified as docosanoyl. It has a role as a mouse metabolite. It is a N-acylsphingosine and a Cer(d40:1). It derives from a docosanoic acid.
The molecule <smiles>[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CCCS([O-])(=O)=O)CCCS([O-])(=O)=O)C(C)(C)C</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of 7-[bis(3-sulfopropyl)amino]-2-tert-butyl-4-{5-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)-1,3-dihydro-2H-indol-2-ylidene]penta-1,3-dien-1-yl}chromenium. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>COC1OC(C)Cc2oc3cc(O)c(O)c(C(O)=O)c3c(=O)c12</smiles> is an organic heterotricyclic compound that is 4,10-dihydro-1H,3H-pyrano[4,3-b]chromene substituted by hydroxy groups at positions 7 and 8, a methoxy group at position 1, a methyl group at position 3, an oxo group at position 10 and a carboxy group at position 9. Isolated from Chaetomium funicola it exhibits inhibitory activity against metallo-beta-lactamases. It has the role of EC 3.5.2.6 (beta-lactamase) inhibitor. It has the role of Chaetomium metabolite.   It is also related to or classified as catechols . It is also related to or classified as monocarboxylic acid, organic heterotricyclic compound, cyclic ether, cyclic ketone.
The molecule <smiles>CC1=C(C(=C(C=C1)C(=O)OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)N)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 2-amino-3-hydroxy-4-methylbenzoyl-AMP; the major species at pH 7.3. It is a conjugate base of a 2-amino-3-hydroxy-4-methylbenzoyl-AMP.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO)[C@H](O)[C@@H]1O[C@@H]([C@H](O)[C@@H](NC(=O)C)CO)[C@H](O)CO)CO[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO</smiles> is an amino tetrasaccharide that is 2-acetamido-2-deoxy-D-glucitol which has been glycosylated at position 4 by a beta-D-mannopyranosyl group, which in turn has been glycosylated at positions 3 and 6 by alpha-D-mannopyranosyl groups. It is also related to or classified as acetamides, amino tetrasaccharide, mannooligosaccharide derivative.
The molecule <smiles>COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an anthocyanin cation consisting of malvidin having a beta-D-glucosyl residue attached at the 3-hydroxy position. It has the role of metabolite. Its functional parent is malvidin. It is a conjugate acid of malvidin 3-O-beta-D-glucoside betaine. It is also related to or classified as beta-D-glucoside . It is also related to or classified as anthocyanin cation . It is also related to or classified as aromatic ether.