anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[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]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[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]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O is A branched amino octasaccharide that is beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc in which the hydroxy groups at positions 2, 3 and 6 of the mannosyl residue have been glycosylated by a beta-D-xylopyranosyl residue, an N-acetyl-beta-D-glucopyranosaminyl-(1->2)-alpha-D-mannopyranosyl group and an alpha-D-mannopyranosyl residue respectively, while the GlcNAc residue at the reducing end carries also an alpha-L-fucosyl residue attached via a (1->3)-linkage. It is also related to or classified as alpha-L-Fucp-(1->3)-{beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)}-D-GlcpNAc  . It is also related to or classified as glucosamine oligosaccharide , amino octasaccharide , amino sugar .
The molecule COc1cc(cc(O)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1O COc1cc(cc(O)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1O is A monomethoxyflavone that is the 3'-O-methyl derivative of myricetin. It has the role of metabolite . Its functional parent is myricetin . It is a conjugate acid of laricitrin(1-) . It is also related to or classified as 5'-hydroxy-3'-methoxyflavone  . It is also related to or classified as monomethoxyflavone  .  It is also related to or classified as 3'-methoxyflavones  . It is also related to or classified as pentahydroxyflavone .
The molecule C(C(=O)[C@H]([C@@H](C(=O)C(=O)O)O)O)O is a diketoaldonic acid. It has a role as an Escherichia coli metabolite. It derives from a D-gluconic acid. It is a conjugate acid of a 2,5-didehydro-D-gluconate.
The molecule O=C(O)C1(O)OC(C(OC(=O)C)C(O)CO)C(NC(=O)C)C(O)C1 O=C(O)C1(O)OC(C(OC(=O)C)C(O)CO)C(NC(=O)C)C(O)C1 is N-acetyl-7-O-acetylneuraminic acid. It is a conjugate acid of N-acetyl-7-O-acetylneuraminate . It is also related to or classified as N-acetyl-O-acetylneuraminic acid .
The molecule N1=C(C(=C(N1C2=C(C=C(C=C2Cl)C(F)(F)F)Cl)NCC(C)=C)[S@+]([O-])C(F)(F)F)C#N N1=C(C(=C(N1C2=C(C=C(C=C2Cl)C(F)(F)F)Cl)NCC(C)=C)[S@+]([O-])C(F)(F)F)C#N is A 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(2-methylprop-2-en-1-yl)amino]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile that has S configuration at the sulfoxide. It is also related to or classified as 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(2-methylprop-2-en-1-yl)amino]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile  .
The molecule C(C[NH3+])C[NH3+] is an alkane-alpha,omega-diammonium(2+) that is the dication of trimethylenediamine arising from protonation of both nitrogens. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a trimethylenediamine.
The molecule O=C(CCC/C=C\C\C=C/C=C/C(C/C=C\CCCCC)OO)OC(CO)CO O=C(CCC/C=C\C\C=C/C=C/C(C/C=C\CCCCC)OO)OC(CO)CO is 12-HPETE 2-glyceryl ester. Its functional parent is 2-arachidonoylglycerol . It is also related to or classified as 2-monoglyceride  .
The molecule CCCCC/C=C\\CCC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1NC2=C3C=C4C=C2OC5=C(C=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=C(C(=CC(=C7)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H]1C2=CC(=CC(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N[C@H](CC2=CC(=C(O3)C=C2)Cl)C(=O)N1)N)O)O)O)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)Cl)CO)O)O is a teicoplanin A2 that has (4Z)-dec-4-enoyl as the variable N-acyl group. It has a role as a bacterial metabolite.
The molecule [NH3+]CC(=O)COP([O-])([O-])=O [NH3+]CC(=O)COP([O-])([O-])=O is conjugate base of 3-amino-2-oxopropyl phosphate. It is also related to or classified as organophosphate oxoanion .
The molecule Oc1cc(O)c(C(=O)C=Cc2ccc(O)c(O)c2)c([O-])c1 Oc1cc(O)c(C(=O)C=Cc2ccc(O)c(O)c2)c([O-])c1 is A phenolate anion that is the conjugate base of 2',3,4,4',6'-pentahydroxychalcone, obtained by selective deprotonation of the phenolic hydroxy group at position 2'; major species at pH 7.3. It is also related to or classified as phenolate anion .
The molecule C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)CC4CC4 C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)CC4CC4 is 1-[(3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1=CC=NC(=C1)C2=CC(=O)C=C(N2)/C=N/O is a pyridine alkaloid that is 2,2'-bipyridine substituted by a hydroxy group at position 4 and a (E)-(hydroxyimino)methyl group at position 6. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is a member of bipyridines, a monohydroxypyridine, an aldoxime and a pyridine alkaloid. It derives from a hydride of a 2,2'-bipyridine.
The molecule C(C(CN)O)C(=O)O is a gamma-amino acid comprising 4-aminobutyric acid having a 2-hydroxy substituent. It is a gamma-amino acid and a 3-hydroxy monocarboxylic acid. It derives from a butyric acid. It is a conjugate acid of a 4-amino-3-hydroxybutanoate. It is a tautomer of a gamma-amino-beta-hydroxybutyric acid zwitterion.
The molecule [C@@]12([C@@]3([C@H](C[C@](C1)(CN3CCC=4C5=C(C=CC(=C5)O)NC42)[H])CC)[H])C(OC)=O [C@@]12([C@@]3([C@H](C[C@](C1)(CN3CCC=4C5=C(C=CC(=C5)O)NC42)[H])CC)[H])C(OC)=O is an organic heteropentacyclic compound that is coronaridine in which the hydrogen of the indole moiety that is para- to the indole nitrogen has been replaced by a hydroxy group. It has the role of plant metabolite . It has the role of phytoestrogen . Its functional parent is (-)-coronaridine . It is also related to or classified as methyl ester  . It is also related to or classified as organic heteropentacyclic compound , alkaloid ester , secondary amino compound , tertiary amino compound , monoterpenoid indole alkaloid .
The molecule C1=CC=C(C=C1)[C@@H]2[C@@H](N[C@H]2CO)CNC(=O)C3=CC=CC=C3F C1=CC=C(C=C1)[C@@H]2[C@@H](N[C@H]2CO)CNC(=O)C3=CC=CC=C3F is 2-fluoro-N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]benzamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule ClCc1nccn1Cc1ccccc1 ClCc1nccn1Cc1ccccc1 is an imidazole derivative containing benzyl and chloromethyl substituents at positions 1 and 2, respectively. It is also related to or classified as imidazoles .
The molecule CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as octadecanoyl (stearoyl). It has a role as a human blood serum metabolite. It is a lysophosphatidylethanolamine 18:0 and a 2-acyl-sn-glycero-3-phosphoethanolamine. It derives from an octadecanoic acid. It is a tautomer of a 2-octadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion.
The molecule CCCCCCCCCCCCCCCCCCCCCCC(=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 is a very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of tricosanoic acid. It derives from a tricosanoic acid. It is a conjugate acid of a tricosanoyl-CoA(4-).
The molecule [C@@]12([C@@]([C@@]3([C@@](CC(=O)CC3)(CC1)[H])C)(CC[C@]4(C)[C@H](CC[C@@]24[H])O)[H])[H] [C@@]12([C@@]([C@@]3([C@@](CC(=O)CC3)(CC1)[H])C)(CC[C@]4(C)[C@H](CC[C@@]24[H])O)[H])[H] is A 17beta-hydroxyandrostan-3-one that has beta- configuration at position 5. It is a metabolite of testosterone. It has the role of vasodilator agent . It has the role of androgen . It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as 3-oxo-5beta-steroid  . It is also related to or classified as 17beta-hydroxyandrostan-3-one  .
The molecule 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]3O[C@@H]([C@H](O)[C@H](OS(O)(=O)=O)[C@H]3O)CO)[C@H](O)[C@H]2NC(=O)C)CO)[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)CO 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]3O[C@@H]([C@H](O)[C@H](OS(O)(=O)=O)[C@H]3O)CO)[C@H](O)[C@H]2NC(=O)C)CO)[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)CO is an amino pentasaccharide consisting of alpha-L-fucoopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by (1->2) and (1->3) glycosidic linkages and in which the hydroxy group at position 6 of the acetamidogalactopyranose moiety has been glycosylated by a 2-acetamido-2-deoxy-4-O-(3-O-sulfo-beta-D-galactopyranosyl)-beta-D-glucopyranosyl group. Its functional parent is beta-D-Galp-(1->3)-[beta-D-Galp3S-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc . Its functional parent is alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-D-GalpNAc . It is also related to or classified as acetamides , oligosaccharide sulfate , amino pentasaccharide .
The molecule 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)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)O)O)O)O)O)O)O)O)O)O)O is a trisaccharide consisting of two beta-D-galactopyranose residues and a beta-D-galactopyranose residue joined in sequence by two (1->6) glycosidic bonds. It derives from a beta-D-Glcp-(1->6)-beta-D-Glcp and a beta-D-galactose.
The molecule NC(=O)NCNC(O)=O NC(=O)NCNC(O)=O is N-(carboxyaminomethyl)urea. It is a conjugate acid of N-(carboxylatoaminomethyl)urea . It is also related to or classified as ureas .
The molecule S(OC=1C=C(OC2OC(C(O)C(O)C2O)CO)C=C(C1)/C=C\C3=CC=C(O)C=C3)(O)(=O)=O S(OC=1C=C(OC2OC(C(O)C(O)C2O)CO)C=C(C1)/C=C\C3=CC=C(O)C=C3)(O)(=O)=O is (Z)-Resveratrol 3-glucoside 5-sulfate. It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .
The molecule O=C(CCCCN)[H] O=C(CCCCN)[H] is an omega-aminoaldehyde that is pentanal which is substituted at position 5 by an amino group. It is an intermediate in the biosynthesis of L-lysine derived alkaloids. It has the role of plant metabolite . It is also related to or classified as omega-aminoaldehyde  .
The molecule [H][C@]12C[C@H](O)[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)C(O)=O)C(=C)C4 [H][C@]12C[C@H](O)[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)C(O)=O)C(=C)C4 is an ent-kaurane diterpenoid that is ent-kaur-16-en-19-oic acid carrying an additional 7alpha-hydroxy substituent. It is a conjugate acid of ent-7alpha-hydroxykaur-16-en-19-oate . It is also related to or classified as ent-kaurane diterpenoid .
The molecule [H]C1(OC(O)(C(=O)O)CC(O)C1NC(=O)C)C(O)C(O)COC(=O)C [H]C1(OC(O)(C(=O)O)CC(O)C1NC(=O)C)C(O)C(O)COC(=O)C is N-acetyl-9-O-acetylneuraminic acid. It is a conjugate acid of N-acetyl-9-O-acetylneuraminate . It is also related to or classified as N-acetyl-O-acetylneuraminic acid .
The molecule COC(=O)[C@@H]([C@@H]1CCCCN1)C2=CC=CC=C2 is a methyl phenyl(piperidin-2-yl)acetate that has R configuration alpha to the carbonyl group and S configuration at the stereocentre bearing the nitrogen. It is an enantiomer of a methyl (S)-phenyl[(R)-piperidin-2-yl]acetate.
The molecule C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O)O is a dihydroxyanthraquinone that is anthracene-9,10-dione in which the two hydroxy groups are located at positions 1 and 2. It has a role as a chromophore, a dye and a plant metabolite.
The molecule O1[C@H](C(OCC=C(C)C)(C)C)[C@@H](O)[C@@H]2[C@]3([C@@H]1CC[C@]4([C@H]3CC[C@@H]5[C@@]4(C=6NC=7C=CC=CC7C6C5)C)C)O2 O1[C@H](C(OCC=C(C)C)(C)C)[C@@H](O)[C@@H]2[C@]3([C@@H]1CC[C@]4([C@H]3CC[C@@H]5[C@@]4(C=6NC=7C=CC=CC7C6C5)C)C)O2 is Terpendole D. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule O[C@@H]1[C@H]2CO[C@H](O2)[C@H](O)[C@H]1O O[C@@H]1[C@H]2CO[C@H](O2)[C@H](O)[C@H]1O is A anhydrohexose that is the 1,6-anhydro-derivative of beta-D-glucopyranose. It has the role of Arabidopsis thaliana metabolite . It has the role of biomarker . It has the role of human metabolite . It is also related to or classified as anhydrohexose  .
The molecule CC(CSSC[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O)C(=O)N1CCC[C@H]1C(O)=O CC(CSSC[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O)C(=O)N1CCC[C@H]1C(O)=O is an organic disulfide in which the disulfide bond links two units of captopril. It is a secondary metabolite of captopril. It has the role of metabolite . Its functional parent is captopril . It is also related to or classified as organic disulfide  .
The molecule CCS(=O)(=O)NC1=CC2=C(C=C1)NC(=C2C(=NC3=CC=C(C=C3)CN4CCCCC4)C5=CC=CC=C5)O is an oxindole that is indolin-2-one which is substituted at position 5 by an (ethylsulfonyl)nitrilo group and at position 2 by a methylidene group, which is itself substituted by a phenyl group and a [4-(piperidin-1-ylmethyl)phenyl]amino group. An Aurora B kinase inhibitor, it is used to inhibit chromosome alignment and segregation. It has a role as an Aurora kinase inhibitor. It is a member of oxindoles, a member of piperidines, a sulfonamide, an enamine and a tertiary amino compound.
The molecule CC(C)C[C@H](C(=O)NCC(=O)N1CCC(CC1)C2=CC(=NN2C)C3=C(C(=C(C=C3)OCC4=CC=C(O4)C(=O)O)Cl)Cl)N=C(N)N is a leucine derivative obtained by fpormal condensation of the secondary amino group of 5-({2,3-dichloro-4-[1-methyl-5-(piperidin-4-yl)-1H-pyrazol-3-yl]phenoxy}methyl)-2-furoic acid and the carboxy group of N-amidino-L-leucylglycine It is a member of guanidines, a furoic acid, a pyrazolylpiperidine, a glycine derivative, a dichlorobenzene and a D-leucine derivative.
The molecule COC1=CC(=CC(=C1)COC2=CC(=C(C=C2C(=O)CCC3CCN(CC3)CCNS(=O)(=O)C)Cl)N)OC.Cl is a hydrochloride salt obtained by mixing equimolar amounts of RS 39604 with hydrochloric acid. A potent and selective 5-HT4 antagonist, with a pKi of 9.1 at 5-HT4 receptors in guinea pig striatal membranes and greater than 1000-fold selectivity over 5-HT1A, 2C, 3 and D1, D2, M1, M2, AT1, B1 and alpha1C receptors. The ketone group gives RS 39604 a relatively long half life; it is also orally active and so suitable for in vivo studies. It has a role as a serotonergic antagonist. It contains a RS 39604(1+).
The molecule 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 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 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 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 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 is LSM-38867. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule 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 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 S(Sc1nc2ccccc2s1)c1nc2ccccc2s1 S(Sc1nc2ccccc2s1)c1nc2ccccc2s1 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 NCC(O)=O NCC(O)=O 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 CCOC(=O)C1=C(NC(=S)NC1C2=CC(=CC=C2)O)C 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 C(Cc1ccccc1)NCc1ccccc1 C(Cc1ccccc1)NCc1ccccc1 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 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 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 is Lichenicolin B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule BrC=1C=C(F)C(NC=2C(F)=C3N=CN(C3=CC2C(=O)NOCCO)C)=CC1 BrC=1C=C(F)C(NC=2C(F)=C3N=CN(C3=CC2C(=O)NOCCO)C)=CC1 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 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 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 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 [Cl-].OC(CC[NH+]1CCCCC1)(C1CC2CC1C=C2)c1ccccc1 [Cl-].OC(CC[NH+]1CCCCC1)(C1CC2CC1C=C2)c1ccccc1 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 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 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 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 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 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 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 is Napyradiomycin CNQ525.600. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule NC1=CC=C(C=C1)S(=O)(=O)NC=2N=CC(=NC2)Cl NC1=CC=C(C=C1)S(=O)(=O)NC=2N=CC(=NC2)Cl 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 [Br-].Cc1nc(sc1C)-[n+]1nc(nn1-c1ccccc1)-c1ccccc1 [Br-].Cc1nc(sc1C)-[n+]1nc(nn1-c1ccccc1)-c1ccccc1 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 O([C@H](COC(CCCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)CCCCCCC/C=C\CCCCCCCC O([C@H](COC(CCCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)CCCCCCC/C=C\CCCCCCCC 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 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 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 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 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 is 23-(6-methyl)heptanoic acid demalonylazalomycin F5a ester. It is also related to or classified as macrolide  .
The molecule CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCCN3CCCCC3)C4=CC=CC=C4.Cl 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 C1=C2C=CC(=NC2=C(C=C1)N3CCC(CC3)N)N4C=5C=CC(=CC5N=C4)OCC6(COC6)C C1=C2C=CC(=NC2=C(C=C1)N3CCC(CC3)N)N4C=5C=CC(=CC5N=C4)OCC6(COC6)C 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 .