mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5</smiles> is (6R,7R,8S)-4-[1,3-benzodioxol-5-yl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)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>O1C([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC3=C(C2=O)C(O)=C(OC)C(O)=C3)C4=CC(OC)=C(O)C=C4)CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO</smiles> is Spinacetin 3-gentiobioside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[C@@H]1(C=C[C@@H](CC1)CC(=O)C(=O)O)O</smiles> is A tetrahydro-4-hydroxyphenylpyruvic acid with (1S,4R)-stereochemistry. It has the role of bacterial metabolite. It is a conjugate acid of 3-[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]pyruvate. It is also related to or classified as tetrahydro-4-hydroxyphenylpyruvic acid .
The molecule <smiles>COC1=C(C=CC(=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O</smiles> is a lignan that is (-)-matairesinol in which one of the phenolic hydroxy groups has been replaced by a beta-D-glucosyl residue. It has a role as a plant metabolite. It is a gamma-lactone, a lignan, a beta-D-glucoside, a monosaccharide derivative and a member of guaiacols. It derives from a (-)-matairesinol.
The molecule <smiles>CC1=CC(=C(C(=C1)Cl)OP(=S)(OC)OC)Cl</smiles> is an organic thiophosphate that is 2,6-dichloro-4-methylphenol in which the hydrogen of the hydroxy group group has been replaced by a dimethoxyphosphorothioyl group. Tolclofos-methyl is a phospholipid biosynthesis inhibitor and fungicide that is used for controlling soil-borne diseases caused by Typhula incarnata, Corticium rolfsii, Typhula ishikariensis, and Rhizoctonia solani. It has a role as an antifungal agrochemical. It is an organic thiophosphate and a dichlorobenzene.
The molecule <smiles>[Cl-].[Cl-].CC[C@@H](CO)[NH2+]CC[NH2+][C@@H](CC)CO</smiles> is the dihydrchloride salt of ethambutol. A bacteriostatic antimycobacterial drug, it is effective against Mycobacterium tuberculosis and some other mycobacteria. It is used in combination with other antituberculous drugs in the treatment of pulmonary and extrapulmonary tuberculosis; resistant strains of M. tuberculosis are readily produced if ethambutol dihydrochloride is used alone. It has the role of antitubercular agent. It is also related to or classified as hydrochloride.
The molecule <smiles>C=1(C(NC=2C=C(C(=CC2)O)C)=CC=NC1)S(NC(NC(C)C)=O)(=O)=O</smiles> is A member of the class of phenols that is torasemide which carries a hydroxy group at position 4' of the phenyl ring. It is a metabolite of torasemide. It has the role of drug metabolite. It has the role of human xenobiotic metabolite. Its functional parent is torasemide. It is also related to or classified as phenols .   It is also related to or classified as N-sulfonylurea . It is also related to or classified as aminopyridine, secondary amino compound.
The molecule <smiles>O1C23O[C@](C[C@]1(CC2)C=O)([C@]4(O[C@@]([C@@H](O)[C@]5(OC6(O[C@@](CCC6)([C@H](C(OC7C[C@](O[C@@]7(C=CC(=C[C@@H](C[C@@]8(O[C@@]3(CC8)[H])C)C)C)[H])([C@]9(OCC[C@H]([C@H]9O)C)O)[H])=O)C)[H])CC5)[H])(CC4=O)C)[H])[H]</smiles> is Pectenotoxin 3. It has the role of marine metabolite. It is also related to or classified as polycyclic ether, spiroketal.
The molecule <smiles>[C@@H]1(C=C[C@H](CC1)CC(=O)C(=O)O)O</smiles> is A tetrahydro-4-hydroxyphenylpyruvic acid with (1R,4R)-stereochemistry. It has the role of bacterial metabolite. It is a conjugate acid of 3-[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]pyruvate. It is also related to or classified as tetrahydro-4-hydroxyphenylpyruvic acid .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group specified is tricosanoyl. It has a role as a mouse metabolite. It derives from a tricosanoic acid.
The molecule <smiles>CO[C@H](C)[C@H](N)C(O)=O</smiles> is an L-threonine derivative that is L-threonine with a methyl group replacing the hydrogen on the hydroxy side chain. It has the role of bleaching agent. It has the role of antibacterial agent. It is also related to or classified as ether . It is also related to or classified as non-proteinogenic L-alpha-amino acid, L-threonine derivative.
The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COP(=O)([O-])[O-])O)C)O</smiles> is a steroid phosphate oxoanion which is the dianion obtained by deprotonation of the phosphate OH groups of cortisol phosphate. It is a conjugate base of a cortisol phosphate.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](CC(O[C@H]1C=O)(C(=O)O)O)O</smiles> is the diketoaldonic acid derivative that is N-acetylneuraminic acid after formal dehydroxylation and subsequent removal of C-8 and C-9, and reduction of the 7-hydroxy group. It is a diketoaldonic acid derivative and an aldehyde. It derives from a N-acetylneuraminic acid.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCC(=O)C=4C=CC=CC4C(=O)O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A member of the class of acyl-CoAs that is the S-[4-(2-carboxyphenyl)-4-oxobutanoyl] derivative of coenzyme A. It has the role of Escherichia coli metabolite. Its functional parent is 2-succinylbenzoic acid. It is a conjugate acid of 4-(2-carboxyphenyl)-4-oxobutanoyl-CoA(5-). It is also related to or classified as acyl-CoA .
The molecule <smiles>[C@@H]1(C=C/C(/CC1)=C\C(=O)C(=O)O)O</smiles> is A 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvic acid having 1Z,4R stereochemistry. It has the role of bacterial metabolite. It is a conjugate acid of 3-[(1Z,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvate. It is also related to or classified as 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvic acid .
The molecule <smiles>C[NH2+]C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.C[NH2+]C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.C1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C=C(C(=C2I)C(=O)[O-])I)I)I)C(=O)[O-])I</smiles> is an organoammonium salt obtained by reaction of adipiodone with two equivalents of 1-deoxy-1-(methylamino)-D-glucitol. It is a contrast agent used in diagnostic imaging. It has a role as a radioopaque medium. It contains an adipiodone(2-).
The molecule <smiles>C([C@H](C(=O)OP(=O)(O)O)O)OP(=O)(O)O</smiles> is the (R)-enantiomer of 3-phosphoglyceroyl dihydrogen phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is an acyl monophosphate and a 2,3-bisphosphoglyceric acid. It derives from a D-glyceric acid. It is a conjugate acid of a 3-phosphonato-D-glyceroyl phosphate(4-).
The molecule <smiles>O(C(=O)CC\C=C\CC/C=C/C)C</smiles> is Methyl 4,8-decadienoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>C1=CC(=CC=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl</smiles> is a tetrachlorobiphenyl in which the chlorines are positions at positions 2, 3, 4, and 4'. It is a tetrachlorobiphenyl, a trichlorobenzene and a member of monochlorobenzenes.
The molecule <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(=O)NCCCC[C@@H](N)C(O)=O</smiles> is N(6)-(UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl)-D-lysine. Its functional parent is UDP-N-acetylmuramoyl-L-alanyl-D-glutamic acid. It is a conjugate acid of N(6)-(UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl)-D-lysine(3-). It is also related to or classified as UDP-glycopeptide.
The molecule <smiles>CC1=CC(N(C2=CC3=C(C=C12)C(=C4C=C5C(=CC([N+](=C5C=C4O3)C)(C)C)C)C6=C(C=CC(=C6)NC(=O)C7=CC=C(C=C7)CCl)C(=O)[O-])C)(C)C</smiles> is the 6-isomer of a fluorescent dye with an emission wavelength of 602 nm, derived from a heteropentacyclic ring system. It has a role as a fluorochrome.
The molecule <smiles>[Bk]</smiles> is berkelium 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>CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC(=C4)F</smiles> is (6S,7R,8R)-4-(3-fluorophenyl)sulfonyl-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)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>CCCCCCCCCCCCCCCC(=O)NCCOP(=O)([O-])OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC</smiles> is an N-acylphosphatidylethanolamine(1-) obtained by deprotonation of the phosphate group of N-hexadecanoyl-1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a conjugate base of a N-hexadecanoyl-1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>C(=O)([C@@H](NC(=O)C)C=1C=CC=CC1)O</smiles> is an N-acyl-L-alpha-amino acid that is L-alpha-phenylglycine in which a hydrogen attached to the nitrogen has been replaced by an acetyl group. Its functional parent is L-alpha-phenylglycine. It is a conjugate acid of N-acetyl-L-alpha-phenylglycinate. It is also related to or classified as glycine derivative, N-acyl-L-alpha-amino acid, non-proteinogenic amino acid derivative.
The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CCC(=O)[O-])N</smiles> is a gamma-amino-acid anion obtained by deprotonation of the side-chain carboxy group of N-(alpha-L-glutamyl)-2-naphthylamine. It is a conjugate base of a N-(alpha-L-glutamyl)-2-naphthylamine.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenol diphosphate compound having nineteen prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.
The molecule <smiles>CN(C)CCC1=CNC2=C1C=C(C=C2)C[C@H]3COC(=O)N3</smiles> is a member of the class of tryptamines that is N,N-dimethyltryptamine in which the hydrogen at position 5 of the indole ring has been replaced by a [(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl group. A serotonin 5-HT1 B and D receptor agonist, it is used for the treatment of migraine. It has a role as a serotonergic agonist, a vasoconstrictor agent and an anti-inflammatory drug. It is a member of tryptamines and an oxazolidinone. It derives from a N,N-dimethyltryptamine.
The molecule <smiles>C[N+](C)(C)CC(=O)CC([O-])=O</smiles> is an ammonium betaine that is the conjugate base of 3-dehydrocarnitinium; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as ammonium betaine.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)C</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10S)-9-[(dimethylamino)methyl]-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-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1C2=C(O)C=3C(=CC(O[C@@H]4O[C@H]([C@H](OC)[C@H]([C@@H]4OC)O)C)=C(C3C)C(=O)OC)C=C2C(=O)[C@]5([C@]1(OC)C(=O)C=C(OC)[C@@H]5O)O</smiles> is Elloramycin C. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>CCCCCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acylcarnitine having nonadecanoyl as the acyl substituent. Its functional parent is nonadecanoic acid.  It is also related to or classified as carboxylic ester . It is also related to or classified as O-acylcarnitine, ammonium betaine.
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](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)OC[C@@H]4[C@@H]([C@@H]([C@H](C(O4)O)NC(=O)C)O)O)NC(=O)C)CO)O)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O</smiles> is a branched amino pentasaccharide comprising a linear tetrasaccharide chain of alpha-D-galactose, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-beta-D-galactosamine residues linked sequentially (1->3), (1->3) and (1->6), to the beta-D-galactose residue of which is also linked (1->2) an alpha-L-fucose residue. It is an amino pentasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C[C@]12[C@H]3[C@@H]([C@@]45C[C@@H](CC[C@H]4[C@@]3(C[C@@H]([C@@H]1O)O)OC2=O)C(=C)C5)C(=O)O</smiles> is a lactone, a C19-gibberellin and a gibberellin monocarboxylic acid. It is a conjugate acid of a gibberellin A34(1-).
The molecule <smiles>[NH3+]CCCC[C@H](NC(=O)OCC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1</smiles> is A primary ammonium ion that is the conjugate acid of thiobenzyl benzyloxycarbonyl-L-lysinate resulting from the protonation of the primary amino group; major species at pH 7.3. It is a conjugate acid of thiobenzyl benzyloxycarbonyl-L-lysinate. It is also related to or classified as primary ammonium ion .
The molecule <smiles>CCCCCC[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)CC2=CC=CC=C2)C)CC(C)C)C(C)C</smiles> is a 19-membered cyclodepsipeptide consisting of a 3-hydroxy-4-methyldecanoyl moiety linked to the peptide sequence of 5 amino acids. Isolated from the fermentation broth of marine actinomycete Salinispora arenicola, it has been found to block tumour necrosis factor (TNF)-induced activation of NFkappaB-Luc human embryonic kidney cells. It has a role as a metabolite and an antineoplastic agent. It is a cyclodepsipeptide and a macrocycle. It derives from a (3S,4S)-3-hydroxy-4-methyldecanoic acid.
The molecule <smiles>OC(=O)CCNCCCCNCCCN</smiles> is Spermic acid 1. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino pentasaccharide comprising a linear tetrasaccharide chain of alpha-N-acetylneuraminyl, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-galactosamine residues linked sequentially (2->6), (1->4) and (1->6), to the N-acetyl-alpha-D-galactosamine residue at the reducing end of which is also linked (1->3) a further beta-D-galactose residue. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@H](C)CO</smiles> is N-[(2S,3S)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O=C1C2=C(O)C=3C(=CC(O[C@@H]4O[C@@H]([C@H](OC)[C@@H]([C@H]4O)OC)C)=C(C3C)C(=O)OC)C=C2C(=O)[C@]5([C@@]1(O)C(=O)C=C(OC)[C@@H]5O)O</smiles> is Elloramycin B. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
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)CC3CCCCC3</smiles> is 1-[(3S,9R,10S)-9-[[cyclohexylmethyl(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-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=NC2=C(C=C1)C(=CC(=C2O)Cl)Cl</smiles> is a monohydroxyquinoline that is quinolin-8-ol which is substituted by a methyl group at position 2 and by chlorine at positions 5 and 7. An antifungal and antibacterial, it was formerly used for topical treatment of skin conditions and vaginal infections. It has a role as an antibacterial drug, an antiseptic drug and an antiprotozoal drug. It is an organochlorine compound and a monohydroxyquinoline.
The molecule <smiles>C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]</smiles> is a C-nitro compound comprising phenol having three nitro substtituents at the 2-, 4- and 6-positions. It has a role as an explosive, an antiseptic drug and a fixative. It derives from a 1,3,5-trinitrobenzene and a phenol. It is a conjugate acid of a picrate anion.
The molecule <smiles>CC(=CCNC1=C2C(=NC=N1)N(C=N2)[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C</smiles> is a glucosyl-N(6)-isopentenyladenine in which the glucosyl moiety is in the pyranose form, has alpha-D-configuration and is located at position N-9. It is a glucosyl-N(6)-isopentenyladenine and a N-glycosyl compound.
The molecule <smiles>C1(=O)N2C(=NC3=C1NC(N3)=O)NC=C2CC(CCCCC)=O</smiles> is A nucleobase adduct that is the 2-oxo derivative of 7-(2'-oxo-heptyl)-1,N(2)-ethenoguanine. Its functional parent is guanine. It is also related to or classified as oxopurine.
The molecule <smiles>CC(C)N(C[C@H]1[C@@H]([C@H](N1S(=O)(=O)C)CO)C2=CC=CC=C2)C(=O)CN(C)C</smiles> is 2-(dimethylamino)-N-[[(2R,3S,4S)-4-(hydroxymethyl)-1-methylsulfonyl-3-phenyl-2-azetidinyl]methyl]-N-propan-2-ylacetamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/C[C@]12[C@H](O1)[C@@H](C(=CC2=O)OC)OC(=O)C)/C)/C)C</smiles> is a class II yanuthone that is yanuthone X2 in which the hydroxy group at position 4 of the 5,6-epoxycyclohex-2-en-1-one core has been converted to the corresponding acetate ester. Like yanuthone X2, yanuthone X1 has been isolated from the filamentous fungus Aspergillus niger, but shows much lower antifungal activity towards the pathogenic yeast Candida albicans than yanuthone X2 (IC50 >100 muM for yanuthone X1, compared with = 51.7 +-4.7 muM for yanuthone X2). It has a role as an Aspergillus metabolite. It is a class II yanuthone, an enol ether and an acetate ester. It derives from a yanuthone X2.
The molecule <smiles>C(C(=O)O)NC(=O)C(F)(F)F</smiles> is an N-acylglycine resulting from the formal condensation of the amino group of glycine with the carboxy group of trifluoroacetic acid. It is a N-acylglycine, a secondary carboxamide and a trifluoroacetamide.
The molecule <smiles>CC(C)(CCCCCCCCCCC(C)(C)CC(=O)O)CC(=O)O</smiles> is an alpha,omega-dicarboxylic acid that is hexadecanedioic acid carrying methyl groups at positions 3 and 14. It is a free fatty acid 1 (FFA1/GPR40) receptor agonist and an ATP citrate lyase inhibitor, and exhibits hypolipidemic and antidiabetogenic properties. It has a role as an antilipemic drug, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor, an EC 2.3.3.8 (ATP citrate synthase) inhbitor, a G-protein-coupled receptor agonist and a hypoglycemic agent.
The molecule <smiles>[C@H]1(C[C@H]([C@@H](CO1)NC=O)O)O[C@@H]2[C@@H]([C@H](O[C@@H]([C@H]2NC=O)C)O)O</smiles> is an amino disaccharide consisting of a 4-formamido-alpha-D-threo-pentopyranosyl residue linked (1->3) to anN-formyl-alpha-D-perosamine residue. It is also related to or classified as amino disaccharide.
The molecule <smiles>C/C=C/C1=C(C(=O)C2=C(O1)[C@H](NC2=O)O)O</smiles> is a member of the class of pyranopyrroles that is 2-[(1E)-prop-1-en-1-yl]-6,7-dihydropyrano[2,3-c]pyrrole-4,5-dione carrying two additional hydroxy substituents at positions 3 and 7. Originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite, a marine metabolite and an antioxidant. It is a pyranopyrrole, a gamma-lactam, an enol, a secondary alcohol and a cyclic ketone.
The molecule <smiles>Br.[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3</smiles> is the hydrobromide salt of galanthamine. It is also related to or classified as hydrobromide .
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)CNC</smiles> is N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-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>C1C(CSS1)C(=O)[O-]</smiles> is a monocarboxylic acid anion and a member of dithiolanes. It is a conjugate base of an asparagusic acid. It derives from a hydride of a 1,2-dithiolane.
The molecule <smiles>CCNC(=O)N1CCN(CCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1</smiles> is A member of the class of ureas that is urea in which three of the four hydrogens are replaced by ethyl and 4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl groups. An atypical antipsychotic which was in clinical development for the treatment of schizophrenia and substance-related disorders. It is a potent 5-HT2A antagonist and used in veterinary medicine because of its sedative effect on pigs. It has the role of geroprotector. It has the role of anxiolytic drug. It has the role of serotonergic antagonist. It has the role of dopamine uptake inhibitor. It has the role of second generation antipsychotic. It is also related to or classified as secondary carboxamide .    It is also related to or classified as monofluorobenzenes . It is also related to or classified as N-alkylpiperazine, ureas, diarylmethane.
The molecule <smiles>COc1cc(O)c(C(=O)CCc2ccccc2)c(O)c1</smiles> is A member of the class of dihydrochalcones that is dihydrochalcone substituted by hydroxy groups at positions 2' and 6' and a methoxy group at position 4' respectively. It has the role of radical scavenger. It has the role of antiplasmodial drug. Its functional parent is dihydrochalcone. It is also related to or classified as monomethoxybenzene, polyphenol, dihydrochalcones.
The molecule <smiles>C(/C=C/[C@]([C@@]1([C@]2(CC[C@@]3([C@]4(CCC(C=C4CC[C@]3([C@@]2(CC1)[H])[H])=O)C)[H])C)[H])(C)[H])(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O</smiles> is A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (22E)-3-oxochola-4,22-dien-24-oic acid. It is a conjugate acid of (22E)-3-oxochola-4,22-dien-24-oyl-CoA(4-). It is also related to or classified as steroidal acyl-CoA.
The molecule <smiles>C1CCN2C[C@@H]3C[C@H]([C@H]2C1)CN4[C@@H]3CCCC4</smiles> is a quinolizidine alkaloid that is sparteine in which the hydrogen atom at position 6 is in the beta-configuration. It has a role as a plant metabolite.
The molecule <smiles>C=1C=CC=C2C(=CNC12)CC[NH2+]C</smiles> is major microspecies at pH 7.3. It is a conjugate acid of N-methyltryptamine. It is also related to or classified as methylated primary amine(1+) . It is also related to or classified as secondary ammonium ion .
The molecule <smiles>OC(C(CCC([O-])=O)C([O-])=O)C([O-])=O</smiles> is homoisocitrate(3-). It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as tricarboxylic acid trianion.
The molecule <smiles>CC1=C2C(=C(N(C1=O)C)NC3=C(C=C(C=C3)I)F)C(=O)N(C(=O)N2C4=CC=CC(=C4)NC(=O)C)C5CC5.CS(=O)C</smiles> is an addition compound obtained by combining equimolar amounts of trametinib and dimethyl sulfoxide. Used for the treatment of patients with unresectable or metastatic melanoma with BRAF V600E or V600K mutations, and who have not received prior BRAF inhibitor treatment. It has a role as an antineoplastic agent and an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It contains a dimethyl sulfoxide and a trametinib.
The molecule <smiles>O=C1C2=C(O)C=3C(=CC(O[C@@H]4O[C@H]([C@H](OC)[C@H]([C@H]4OC)OC)C)=C(C3C)C(=O)OC)C(=C2C(=O)[C@@]5([C@]1(OC)C(=O)C=C(OC)[C@H]5O)O)O</smiles> is Elloramycin F. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>C(CCC([O-])=O)C(/C=C/C=C\C/C=C\CCCCCCCC)=O</smiles> is an icosanoid anion that is the conjugate base of (6E,8Z,11Z)-5-oxoicosatrienoic acid (5-oxo-ETrE), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as icosanoid anion.