mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)/C=C/C#N</smiles> is a nitrile that is acrylonitrile in which the hydrogen located beta,trans to the cyano group is replaced by a tosyl group. It is an inhibitor of cytokine-induced IkappaB-alpha phosphorylation in cells. It has a role as a non-steroidal anti-inflammatory drug, an EC 2.7.11.10 (IkappaB kinase) inhibitor, an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor, a platelet aggregation inhibitor and an apoptosis inducer. It is a sulfone and a nitrile.
The molecule <smiles>C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)O)O)[C@@H]([C@@H](CO)O)O)O)O</smiles> is a deaminoneuraminic acid in which the anomeric centre has beta-configuration. It has a role as a bacterial metabolite. It is a conjugate acid of a 3-deoxy-D-glycero-beta-D-galacto-nonulosonate.
The molecule <smiles>CCNCC(=O)Nc1c(C)cccc1C</smiles> is amino acid amide formed from 2,6-dimethylaniline and N-ethylglycine components; an active metabolite of lidocaine, formed by oxidative deethylation. Used as an indicator of hepatic function. It has the role of drug metabolite. It is also related to or classified as amino acid amide.
The molecule <smiles>[H][C@]1(CCN(CC(=O)N2CCN(CC2)C2=CC=C(C=C2)C2=NC=CC=N2)C1)C(=O)NC1=CC2=C(NN=C2C2=CC=NC=C2)C=C1</smiles> is A member of the class of indazoles that is 1H-indazole substituted by pyridin-4-yl and {[(3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)pyrrolidin-3-yl]carbonyl}amino groups at positions 3 and 5, respectively. It is a potent inhibitor of mitogen-activated protein kinases ERK1 and ERK2 (IC50 = 4 and 1 nM, respectively) that exhibits anti-cancer properties. It has the role of analgesic. 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 secondary carboxamide . It is also related to or classified as tertiary carboxamide . It is also related to or classified as pyridines, indazoles, pyrimidines, pyrrolidinecarboxamide, N-alkylpyrrolidine, N-acylpiperazine, N-arylpiperazine, biaryl, tertiary 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,10R)-12-[(2S)-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>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)C3=CC=NC=C3</smiles> is N-[[(3R,9R,10S)-12-[(2S)-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]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N(CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)NCC(=O)N1)CCCN(C(=O)C)O)CCCN(C(=O)C)O)O</smiles> is a homodetic cyclic peptide composed from two units of three glycyl and three N(5)-acetyl-N(5)-hydroxy-L-ornithyl residues. It has a role as a siderophore. It is a homodetic cyclic peptide and a macrocycle.
The molecule <smiles>OCC([C@@H](C([O-])=O)O)=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of (S)-2,4-dihydroxy-3-oxobutanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 3-oxo monocarboxylic acid anion . It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>C1=CC=C2C(=C1)C=CC=C2NC(=O)C3=CC=CC=C3C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of naptalam; major species at pH 7.3. It is a conjugate base of a naptalam.
The molecule <smiles>C(C(=O)[O-])[NH+]=C(N)NP(=O)([O-])[O-]</smiles> is dianion of phosphoguanidinoacetic acid having anionic carboxylic acid and phosphoramido groups and a protonated imino group. It is a conjugate base of a phosphoguanidinoacetic acid.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkos#38-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCC1=C(C(=O)C=NN1C2=CC=C(C=C2)Cl)C(=O)[O-]</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of clofencet. It is a conjugate base of a clofencet.
The molecule <smiles>C1=C(NC(=O)C(=C1[O-])CCC=O)C(=O)O</smiles> is a pyridinemonocarboxylate that is the conjugate base of 5-(2'-formylethyl)-4,6-dihydroxypicolinic acid. It is a conjugate base of a 5-(2'-formylethyl)-4,6-dihydroxypicolinic acid.
The molecule <smiles>ClS(Cl)=O</smiles> is A sulfinyl halide in which both of the halide atoms are chorines. It is also related to or classified as chlorine molecular entity, sulfinyl halide.
The molecule <smiles>O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(=O)NC(CC(O)=O)C(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]</smiles> is Aspartate conjugated chenodeoxycholic acid. It is also related to or classified as bile acid glycine conjugate.
The molecule <smiles>O(C1C(O)[C@@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO)[C@@H]5OC[C@@H](O)C(O)[C@H]5O</smiles> is Quercetin 3-lathyroside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
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)CCC(F)(F)F</smiles> is 4,4,4-trifluoro-N-[[(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]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCC</smiles> is a 1,2-diglyceride in which the acyl groups at positions 1 and 2 are specifed as tetradecanoyl. It is a 1,2-diglyceride and a tetradecanoate ester.
The molecule <smiles>OC[C@@H](C(C(O)=O)=O)O</smiles> is A  ketoaldonic acid that is butyric acid carrying an oxo substituent at position 2 as well as two hydroxy substituents at positions 3 and 4 (the S-enantiomer). Its functional parent is butyric acid. It is a conjugate acid of (S)-3,4-dihydroxy-2-oxobutanoate. It is also related to or classified as secondary alpha-hydroxy ketone .  It is also related to or classified as 2-oxo monocarboxylic acid . It is also related to or classified as ketoaldonic acid, dihydroxy monocarboxylic 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=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)N</smiles> is a dipeptide formed from L-phenylalanine and L-alanine residues. It has a role as a metabolite. It derives from a L-phenylalanine and a L-alanine. It is a tautomer of a Phe-Ala zwitterion.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is coA ester of bkos#38. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCCC(/C=C/C=C\\CCCCCCCC(=O)[O-])OO</smiles> is a hydroperoxy fatty acid anion that is the conjugate base of 13-HPODE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a long-chain fatty acid anion, a hydroperoxy fatty acid anion, a polyunsaturated fatty acid anion and a HPODE(1-). It is a conjugate base of a 13-HPODE.
The molecule <smiles>CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC)O</smiles> is a dihydroxyanthraquinone that is 1,6-dihyroxy-9,10-anthraquinone which is substituted by a methyl group at position 3 and a methoxy group at position 8. It derives from an emodin. It is a conjugate acid of a questin-2-olate.
The molecule <smiles>CC(C)(C)[Si]([18F])(C1=CC=C(C=C1)C(=O)NC[C@@H](NC(=O)CC[C@H](N1CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC1)C([O-])=O)C(=O)N[C@H](CCCCNC(=O)CCC(=O)NCCC[C@@H](NC(=O)CC[C@H](NC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C(C)(C)C</smiles> is A nonacarboxylic acid anion obtained by deprotonation of all nine carboxy groups of flotufolastat F-18. The major species at pH 7.3. It is also related to or classified as nonacarboxylic acid anion.
The molecule <smiles>CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3</smiles> is a monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-phenyl-1-(2-phenylethyl)piperidin-4-amine with propanoic acid. It has a role as an opioid analgesic, a mu-opioid receptor agonist, an anaesthesia adjuvant, an intravenous anaesthetic, an adjuvant and an anaesthetic. It is a member of piperidines, an anilide and a monocarboxylic acid amide.
The molecule <smiles>OC[C@@H](C(C([O-])=O)=O)O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of (S)-3,4-dihydroxy-2-oxobutanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 2-oxo monocarboxylic acid anion . It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>CC(=O)N[C@@H](CS[C@@H]1C=Cc2ccccc2[C@H]1O)C(O)=O</smiles> is (1R)-Hydroxy-(2R)-N-acetyl-L-cysteinyl-1,2-dihydronaphthalene. It is also related to or classified as secondary carboxamide . It is also related to or classified as acetamides, N-acyl-amino acid.
The molecule <smiles>[Br-].CCCC(CCC)C(=O)OC1CC2CCC(C1)[N+]2(C)C</smiles> is A quaternary ammonium salt resulting from the reaction of the amino group of anisotropine with methyl bromide. It has the role of muscarinic antagonist. It has the role of anti-ulcer drug. It has the role of parasympatholytic. It is also related to or classified as quaternary ammonium salt, organic bromide salt.
The molecule <smiles>CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)OC(=O)CCCCCCC</smiles> is a glycolipid that consists of 1,2-dioctanoyl-sn-glycerol having an alpha-D-galactosyl-(1->6)-beta-D-galactosyl residue attached at position 3. It is a glycoglycerolipid and a disaccharide derivative.
The molecule <smiles>CN1CCC[C@]1(C=2C=CC=NC2)[H].CN1CCC[C@]1(C=2C=CC=NC2)[H].OS(O)(=O)=O</smiles> is nicotine sulfate. It has the role of nicotinic acetylcholine receptor agonist. It has the role of teratogenic agent. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCCC(=O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkos#38. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CSCC=C)C(=O)O)C</smiles> is a penicillin where the side-chain N-acyl group is specified as allylmercaptoacetyl. Antibiotic isolated from Penicillium chrysogenum. It has a role as a Penicillium metabolite.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)CO[C@@H]5O[C@@H]([C@H](O)[C@H]5O)CO</smiles> is Kaempferol 3-xylosylglucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC(C)C[C@@H]1COCC2=CN(CC[C@H](C(=O)N1)CC3=CC=C(C=C3)OC)N=N2</smiles> is (4R,7R)-4-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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)NC(C)C</smiles> is 1-[[(3S,9S,10S)-12-[(2S)-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-methyl-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>CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O</smiles> is a member of the class dodecylbenzenesulfonic acids that is benzenesulfonic acid in which the hydrogen at position 4 of the phenyl ring is substituted by a dodecyl group.
The molecule <smiles>COC1=C(C(=C(C=C1Cl)Cl)Cl)C(=O)O</smiles> is a methoxybenzoic acid that is 2-methoxybenzoic acid which is substituted at position 3, 5, and 6 by chlorines. It has a role as an agrochemical, a herbicide and a synthetic auxin. It is a methoxybenzoic acid and a trichlorobenzene.
The molecule <smiles>CCCCCCCCS</smiles> is an alkanethiol that is octane substituted by a thiol group at position 1. It is also related to or classified as alkanethiol .
The molecule <smiles>OC[C@H](C(C(O)=O)=O)O</smiles> is A ketoaldonic acid that is butyric acid carrying an oxo substituent at position 2 as well as two hydroxy substituents at positions 3 and 4 (the R-enantiomer). Its functional parent is butyric acid. It is a conjugate acid of (R)-3,4-dihydroxy-2-oxobutanoate. It is also related to or classified as secondary alpha-hydroxy ketone .  It is also related to or classified as 2-oxo monocarboxylic acid . It is also related to or classified as ketoaldonic acid, dihydroxy monocarboxylic acid.
The molecule <smiles>CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=C(CCC(=O)C4)N)O</smiles> is an acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of 2-amino-5-oxocyclohex-1-enecarbonyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-amino-5-oxocyclohex-1-enecarbonyl-CoA.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl substituents at positions 1 and 2 are specified as palmitoyl and butanoyl respectively. It derives from a hexadecanoic acid and a butyric acid.
The molecule <smiles>[U]</smiles> is uranium atom. It is also related to or classified as actinoid atom . It is also related to or classified as f-block element atom.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkos#36-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCC(C(=O)O)N)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C</smiles> is an N-acetyl-beta-D-glycosaminyl glycopeptide consisting of an N-acetyl-beta-D-glycosaminyl-(1->4)-N-acetylmuramoyl moiety attached to the amino terminus of the tripeptide L-alanyl-D-glutamyl-6-carboxy-L-lysine via an amide linkage. It is a conjugate acid of a N-acetyl-D-glucosaminyl-(1->4)-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysine(2-).
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(=C(OC4OCC(O)C(O)C4O)C(=O)C3=C(O)C2)C5=CC(O)=C(O)C=C5)CO</smiles> is Quercetin 3-arabinoside 7-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O[C@H](O)[C@@H]1NC(=O)C)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2NC(=O)C)CO)[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO</smiles> is an amino tetrasaccharide that is beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->6)-alpha-D-GalpNAc in which the hydroxy group at position 3 of the alpha-D-GalpNAc moiety has been glycosylated by a beta-D-Galp group. Its functional parent is beta-D-Galp-(1->3)-[beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc. It is also related to or classified as acetamides, amino tetrasaccharide.
The molecule <smiles>CCCCC[C@H](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 an (S)-3-hydroxyacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxyoctanoyl-CoA; major species at pH 7.3. It is also related to or classified as (S)-3-hydroxyacyl-CoA(4-) . It is also related to or classified as 3-hydroxyoctanoyl-CoA(4-) .
The molecule <smiles>O1C2=C(C(OC(=O)C)=CC(OC)=C2OC)C(=O)C(OC(=O)C)=C1C3=CC=C(OC)C=C3</smiles> is Tambulin 3,5-diacetate. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C(C[C@H](CC(=O)O)N)CN</smiles> is a diamino acid that is hexanoic acid substituted at positions 3 and 6 by amino groups. It is a beta-amino acid and a diamino acid. It derives from a hexanoic acid. It is a conjugate base of a (3R)-3,6-diammoniohexanoate(1+).
The molecule <smiles>OC[C@H](C(C([O-])=O)=O)O</smiles> is A 2-oxo monocarboxylic acid anion that is the conjugate base of (R)-3,4-dihydroxy-2-oxobutanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 2-oxo monocarboxylic acid anion . It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>OC(=O)C1NC(=NCC1)C</smiles> is 2-Methyl-4-carboxy-3,4,5,6-tetrahydropyrimidine. 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]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2N)O)CO)O)N)O)O)O</smiles> is an amino disaccharide that is 2-amino-2-deoxy-beta-D-glucopyranose and 2-amino-2-deoxy-D-glucopyranose joined in sequence by a (1->3) glycosidic bond. It is an amino disaccharide and a primary amino compound.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is coA ester of bkos#36. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@]1(C[C@]23CC[C@H]1C[C@H]2[C@](C(=O)C=C3)(C)CCC(=O)NC4=C(C=CC(=C4O)C(=O)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 tertiary alcohol, an aromatic amide and a monocarboxylic acid amide. It derives from a platencin.
The molecule <smiles>O1C2(CC(OC(=O)C12C)C(C3C4(C(C5C(C6(C(=CC5)CC(OC7OC(C(O)C(O)C7O)CO)CC6O)C)CC4)CC3)C)C)C</smiles> is (1alpha,3beta,20S,22R,24S,25S)-Pubescenin. It is also related to or classified as glycoside . It is also related to or classified as withanolide.
The molecule <smiles>OC(=O)C1=C(\C=N\NC2=NC(=CS2)C2=CC=CC=C2Cl)C=CC=C1</smiles> is A member of the class of 1,3-thiazoles that is 1,3-thiazole substituted by (2E)-2-(2-carboxybenzylidene)hydrazinyl and 2-chlorophenyl groups at positions 2 and 4, respectively. It is a potent inhibitor of human dihydroorotate dehydrogenase (hDHODH) with IC50 of 32 nM. It exhibits antineoplastic activity and broad-spectrum antiviral activity against various RNA viruses including influenza A, Zika, Ebola, and SARS-CoV-2 viruses. It has the role of anticoronaviral agent. It has the role of antiviral agent. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of EC 1.3.5.2 [dihydroorotate dehydrogenase (quinone)] inhibitor.   It is also related to or classified as hydrazone . It is also related to or classified as benzoic acids, 1,3-thiazoles, monochlorobenzenes.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(OC4OCC(O)C(O)C4O)C3)C5=CC(O)=C(O)C=C5)CO</smiles> is Quercetin 3-glucoside 7-xyloside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3R,9R,10S)-12-[(2S)-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]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)NS(=O)(=O)[O-])O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)[O-])O)O)O)O</smiles> is a carbohydrate acid derivative anion that is a polyanionic form of heparosan N-sulfate L-iduronic acid arising from global deprotonation of the carboxy and N-sulfo groups; major species at pH 7.3. It is an organic sulfamate oxoanion, a carbohydrate acid derivative anion and a carboxylic acid anion. It is a conjugate base of a heparosan N-sulfate L-iduronic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC/C=C\CCCCCCCC</smiles> is 1-O-palmityl-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion. It is also related to or classified as 1-alkyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion . It is also related to or classified as phosphatidylethanolamine O-34:1 zwitterion .
The molecule <smiles>O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1OCCCCCCCC)O)O)O)CO</smiles> is an beta-D-glucoside in which the anomeric hydrogen of beta-D-glucopyranose is substituted by an octyl group. It has the role of plant metabolite. It is also related to or classified as beta-D-glucoside .
The molecule <smiles>CCCCC/C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (11R)-hydroxy-(5Z,8Z,12E,14Z)-icosatetraenoyl. It has a role as a human xenobiotic metabolite and a mouse metabolite.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[Al](O)O</smiles> is dihydroxy(stearato)aluminium. Its functional parent is aluminium hydroxide. It is also related to or classified as aluminium coordination entity.
The molecule <smiles>CCCCCCC/C=C/C(=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 acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of trans-dec-2-enoyl-CoA; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a medium-chain fatty acyl-CoA(4-) and a 4,5-saturated-trans-2-enoyl-CoA(4-). It derives from a (2E)-decenoate. It is a conjugate base of a trans-dec-2-enoyl-CoA.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCC(=O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkos#36. It is also related to or classified as organic molecular entity.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](OC2O)CO)O)O)O)O)O)O</smiles> is a glycosylglucose that is D-glucopyranose attached to a beta-D-glucopyranosyl unit at position 2 via a glycosidic linkage. It has a role as a plant metabolite.
The molecule <smiles>CC(=CC/C=C(/C)\\CCO)C</smiles> is an isogeraniol that has (Z)-configuration. It has a role as a plant metabolite and a pheromone. It is a monoterpenoid and an isogeraniol.