mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>S(=O)(=O)(NC1=NSN=C1OC)C2=CC=C(N)C=C2</smiles> is A sulfonamide obtained by formal condensation of the sulfo group of 4-aminobenzenesulfonic acid with the amino group of 4-methoxy-1,2,5-thiadiazol-3-amine. It is also related to or classified as aromatic ether, thiadiazoles, substituted aniline, sulfonamide antibiotic.
The molecule <smiles>N1(C(CN(C1=O)/N=C/C=2OC(=CC2)[N+]([O-])=O)=O)CO</smiles> is an imidazolidine-2,4-dione that is hydantoin substituted at position 1 by a [(5-nitro-2-furyl)methylene]amino group and at position 3 by a hydroxymethyl group. It has the role of antiinfective agent. It has the role of antibacterial drug. It has the role of hepatotoxic agent. Its functional parent is semicarbazide.  It is also related to or classified as hydrazone . It is also related to or classified as imidazolidine-2,4-dione, nitrofuran antibiotic, organonitrogen heterocyclic antibiotic.
The molecule <smiles>S(=O)(=O)(NC=1ON=C(C1C)C)C2=CC=C(N)C=C2.OCCNCCO</smiles> is an organoammonium salt obtained by combining equimolar amounts of sulfisoxazole and diethanolamine. It has antibiotic activity against a wide range of gram-negative and gram-positive organisms. It has the role of antibacterial drug. It is also related to or classified as organoammonium salt.
The molecule <smiles>S1C(NC(C1)C(=O)O)CCSCC(OCC)=O</smiles> is A  dicarboxylic acid monoester that is the monoethyl ester of 2-{2-[(carboxymethyl)sulfanyl]ethyl}-1,3-thiazolidine-4-carboxylic acid. A mucolytic used in the treatment of chronic bronchopneumopathies and related conditions. It has the role of mucolytic. It is also related to or classified as aliphatic sulfide, dicarboxylic acid monoester, thiazolidinemonocarboxylic acid.
The molecule <smiles>N=1N(C(NC(C1)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2OC(=O)C)OC(C)=O)COC(C)=O</smiles> is A N-glycosyl-1,2,4-triazine that is 6-azauridine acetylated at positions 2', 3' and 5' on the sugar ring. It is a prodrug for 6-azauridine and is used for treatment of psoriasis. It has the role of prodrug. It has the role of antipsoriatic. Its functional parent is 6-azauridine. It is also related to or classified as acetate ester . It is also related to or classified as N-glycosyl-1,2,4-triazine.
The molecule <smiles>S1S[C@@]23N(C(=O)[C@]14N(C2=O)[C@]5(C(C4)=COC=C[C@@H]5OC(=O)C)[H])[C@]6(C(C3)=COC=C[C@@H]6O)[H]</smiles> is an organic heterohexacyclic compound with antiviral and antibiotic properties that is isolated from Amauroascus aureus. It has the role of antiviral agent. It has the role of fungal metabolite.   It is also related to or classified as organic disulfide . It is also related to or classified as secondary alcohol .   It is also related to or classified as acetate ester .  It is also related to or classified as delta-lactam . It is also related to or classified as organonitrogen heterocyclic antibiotic, organooxygen heterocyclic antibiotic, oxacycle, organosulfur heterocyclic compound, organic heterohexacyclic compound.
The molecule <smiles>[Na+].[Na+].[Na+].C12=CC=C(C=C1C=C(C(=C2O)N=NC=3C=CC(=CC3S([O-])(=O)=O)N=NC=4C=CC(=CC4)S([O-])(=O)=O)S([O-])(=O)=O)NC(NC=5C=C6C(=CC5)C(=C(N=NC=7C=CC(=CC7S([O-])(=O)=O)N=NC=8C=CC(=CC8)S([O-])(=O)=O)C(=C6)S([O-])(=O)=O)O)=O.[Na+].[Na+].[Na+]</smiles> is an organic sodium salt resulting from the formal condensation of Sirius red F3B (acid form) with six equivalents of sodium hydroxide. A polyazo dye used principally in staining methods for collagen and amyloid. It has the role of fluorochrome. It has the role of histological dye. It is also related to or classified as organic sodium salt.
The molecule <smiles>O1[C@]([C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](N)[C@H]2O)CO)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)([C@@H](N)[C@H](O)[C@@H](O)[C@@H]1N3C(=O)N=C(N)C=C3)[H]</smiles> is A nucleoside antibiotic with anthelminthic properties that is isolated from Streptomyces longissimus. It has the role of nucleoside antibiotic. It has the role of anthelminthic drug. It has the role of bacterial metabolite. Its functional parent is cytosine. It is also related to or classified as N-glycosyl compound .  It is also related to or classified as glycoside . It is also related to or classified as carbohydrate-containing antibiotic, pyrimidone.
The molecule <smiles>C12=CC=C(C=C1C=C(C(=C2O)N=NC=3C=CC(=CC3S([O-])(=O)=O)N=NC=4C=CC(=CC4)S([O-])(=O)=O)S([O-])(=O)=O)NC(NC=5C=C6C(=CC5)C(=C(N=NC=7C=CC(=CC7S([O-])(=O)=O)N=NC=8C=CC(=CC8)S([O-])(=O)=O)C(=C6)S([O-])(=O)=O)O)=O</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of Sirius red F3B (acid form). It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>C12=CC=C(C=C1C=C(C(=C2O)N=NC=3C=CC(=CC3S(O)(=O)=O)N=NC=4C=CC(=CC4)S(O)(=O)=O)S(O)(=O)=O)NC(NC=5C=C6C(=CC5)C(=C(N=NC=7C=CC(=CC7S(O)(=O)=O)N=NC=8C=CC(=CC8)S(O)(=O)=O)C(=C6)S(O)(=O)=O)O)=O</smiles> is A naphthalenesulfonic acid that is the free acid form of the dye Sirius red F3B. The hexasodium salt is a histological dye used principally in staining methods for collagen and amyloid. It has the role of fluorochrome. It has the role of histological dye. It is a conjugate acid of Sirius red F3B(6-). It is also related to or classified as azobenzenes . It is also related to or classified as naphthols, naphthalenesulfonic acid, ureas.
The molecule <smiles>C12=CC=C(C=C1C=C(C(=C2O)N=NC=3C=C(C(=CC3OC)N=NC=4C=C(C=C5C4C(=CC(=C5)S([O-])(=O)=O)O)S([O-])(=O)=O)C)S([O-])(=O)=O)NC=6C=CC=CC6.[Na+].[Na+].[Na+]</smiles> is an organic sodium salt resulting from the formal condensation of Durazol blue 4R (acid form) with three equivalents of sodium hydroxide. It has the role of fluorochrome. It has the role of histological dye. It is also related to or classified as organic sodium salt.
The molecule <smiles>C12=CC=C(C=C1C=C(C(=C2O)N=NC=3C=C(C(=CC3OC)N=NC=4C=C(C=C5C4C(=CC(=C5)S([O-])(=O)=O)O)S([O-])(=O)=O)C)S([O-])(=O)=O)NC=6C=CC=CC6</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of Durazol blue 4R (acid form). It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>[Cl-].COC(=O)c1ccccc1-c1c2ccc(N)cc2oc2cc(=[NH2+])ccc12</smiles> is rhodamine 123. It has the role of fluorochrome. It is also related to or classified as organic chloride salt, xanthene dye.
The molecule <smiles>C(C=1C=CC([N+](CC)(C)C)=CC1)(C2=CC=C(N(C)C)C=C2)=C3C=CC(=[N+](C)C)C=C3</smiles> is an iminium ion that forms the cationic portion of the histological dye 'ethyl green'. It is also related to or classified as quaternary ammonium ion . It is also related to or classified as iminium ion.
The molecule <smiles>[Cl-].C1=2C=CC(=CC1=[O+]C3=C(N2)C(=CC(=C3O)O)C(=O)N)N(C)C</smiles> is an organic chloride salt composed of 1-carbamoyl-7-(dimethylamino)-3,4-dihydroxyphenoxazin-5-ium and chloride ions in a 1:1 ratio. A histological dye used in solution with an iron alum mordant as a hematoxylin substitute in the H&E stain. It has the role of fluorochrome. It has the role of histological dye. It is also related to or classified as organic chloride salt.
The molecule <smiles>N1=CNC(=C1C(=O)N)O</smiles> is A hydroxyimidazole that is 5-hydroxyimidazole in which the hydrogen at position 4 is replaced by an aminocarbonyl group. It has the role of antineoplastic agent. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as hydroxyimidazole.
The molecule <smiles>C1=C(C=CC(=C1)/C(/C2=CC=C(C=C2S(O)(=O)=O)O)=C\3/C=C/C(/C=C3)=[N+](\CC4=CC=CC(=C4)S(O)(=O)=O)/CC)N(CC5=CC=CC(=C5)S(O)(=O)=O)CC</smiles> is an iminium ion that is the free acid form of Fast green FCF. It is a conjugate acid of Fast green FCF(2-). It is also related to or classified as iminium ion.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[13C@@H](O)[13C@H]1O)CO</smiles> is A D-glucose that is alpha-D-glucose-in which the carbon atoms at positions 1 and 2 have been replaced by the (13)C isotope. It has the role of human metabolite.  It is also related to or classified as D-glucose . It is also related to or classified as (13)C-modified compound.
The molecule <smiles>C12=CC=C(C=C1C=C(C(=C2O)N=NC=3C=C(C(=CC3OC)N=NC=4C=C(C=C5C4C(=CC(=C5)S(O)(=O)=O)O)S(O)(=O)=O)C)S(O)(=O)=O)NC=6C=CC=CC6</smiles> is A naphthalenesulfonic acid that is the free acid form of the dye Sirius red F3B (the trisodium salt). It has the role of fluorochrome. It has the role of histological dye. It is a conjugate acid of Durazol blue 4R(3-). It is also related to or classified as azobenzenes . It is also related to or classified as naphthols, aromatic ether, aminonaphthalenesulfonic acid, bis(azo) compound, secondary amino compound.
The molecule <smiles>C1=C(C=CC(=C1)C(CCCN2CCN(CC2)C3=CC=CC=N3)=O)F</smiles> is an N-arylpiperazine that is 2-(piperazin-1-yl)pyridine in which the amino hydrogen is replaced by a 3-(4-fluobenzoyl)propyl group. Used mainly as a tranquiliser for pigs and elephants. It has the role of antipsychotic agent. It has the role of dopaminergic antagonist.     It is also related to or classified as monofluorobenzenes . It is also related to or classified as aminopyridine, N-alkylpiperazine, N-arylpiperazine, aromatic ketone, tertiary amino compound.
The molecule <smiles>C1=2C(=C3C(C=NC=C3)=C(C)C2C4=C(N1)C=CC(=C4)O)C</smiles> is A organic heterotetracyclic compound that is ellipticine in which the hydrogen at position 9 has been replaced by a hydroxy group. It has the role of antineoplastic agent. It is also related to or classified as organonitrogen heterocyclic compound, organic heterotetracyclic compound.
The molecule <smiles>[C@]123C(C[C@@H]([C@@]([C@@]1(C(C[C@]4([C@]2([C@@H](C[C@]5([C@]4(CC[C@@]5([C@@H](CCC(C(C)C)=C)C)[H])[H])C)O)C3)O)=O)[H])(C)C(O)=O)O)=O</smiles> is A steroid acid that is 9beta,19-cyclo-5alpha-ergost-24(28)-ene-4alpha-carboxylic acid which is substituted by hydroxy groups at the 3beta, 8alpha, and 11alpha positions, by a methyl group at the 4beta position, and by oxo groups at positions 1 and 6. It is a cholesterol and ergosterol synthesis inhibitor isolated from the fungus Sporormiella minima that specifically targets the enzyme, sterol-4-alpha-carboxylate-3-dehydrogenase, encoded by ERG26 in budding yeast, and NSDHL in humans. It has the role of antifungal agent. It has the role of ergosterol biosynthesis inhibitor. It has the role of fungal metabolite. It has the role of EC 1.1.1.170 [3beta-hydroxysteroid-4alpha-carboxylate 3-dehydrogenase (decarboxylating)] inhibitor.   It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as 8-hydroxy steroid, 11alpha-hydroxy steroid, 6-oxo steroid, steroid acid, cyclopropanes.
The molecule <smiles>C1=2C=CC(=CC1=[O+]C3=C(N2)C(=CC(=C3O)O)C(=O)N)N(C)C</smiles> is an organic cation that is 3,4-dihydroxyphenoxazin-5-ium carrying additional carbamoyl and dimethylamino groups at positions 1 and 7 respectively. The chloride salt is the histological dye 'Gallamin blue'. It has the role of fluorochrome. It has the role of histological dye. It is also related to or classified as organic cation.
The molecule <smiles>C(C=1C=CC([N+](CC)(C)C)=CC1)(C2=CC=C(N(C)C)C=C2)=C3C=CC(=[N+](C)C)C=C3.[Br-].[Cl-]</smiles> is an iminium salt composed of [4-([4-(dimethylamino)phenyl]{4-[ethyl(dimethyl)azaniumyl]phenyl}methylidene)cyclohexa-2,5-dien-1-ylidene](dimethyl)ammonium, bromide and chloride ions in a 1:1:1 ratio. A histological dye used to demonstrate nucleic acids by the Unna-Pappenheim stain, in conjunction with Pyronin Y. It has the role of fluorochrome. It has the role of histological dye. It is also related to or classified as quaternary ammonium salt, iminium salt, organic chloride salt, organic bromide salt.
The molecule <smiles>OC1=CC=C2C3(OC(C4=C3C=CC=C4)=O)C=5C(OC2=C1O)=C(C(=CC5)O)O</smiles> is A xanthene dye that is fluoran carrying four hydroxy substituents at positions 3', 4', 5' and 6'. It has the role of fluorochrome. It has the role of histological dye. It has the role of G-protein-coupled receptor antagonist. Its functional parent is fluoran.  It is also related to or classified as gamma-lactone . It is also related to or classified as polyphenol, xanthene dye, oxaspiro compound, organic heteropentacyclic compound, 2-benzofurans.
The molecule <smiles>ClC1=C(C=C(C(=O)N[C@H](CCC(=O)[O-])C(N(CCCCC)CCCCC)=O)C=C1)Cl</smiles> is A monocarboxylic acid anion that is the conjugate base of (R)-lorglumide, obtained by deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>ClC1=C(C=C(C(=O)N[C@@H](CCC(=O)O)C(N(CCCCC)CCCCC)=O)C=C1)Cl</smiles> is an N(2)-(3,4-dichlorobenzoyl)-N,N-dipentyl-alpha-glutamine that has (S)-configuration (the racemate is lorglumide, a CCK antagonist). It is a conjugate acid of (S)-lorglumide(1-). It is also related to or classified as N(2)-(3,4-dichlorobenzoyl)-N,N-dipentyl-alpha-glutamine .
The molecule <smiles>ClC1=C(C=C(C(=O)N[C@H](CCC(=O)O)C(N(CCCCC)CCCCC)=O)C=C1)Cl.[Na+]</smiles> is an organic sodium salt obtained by formal condensation of N(2)-(3,4-dichlorobenzoyl)-N,N-dipentyl-D-alpha-glutamine with one equivalent of sodium hydroxide. The racemate is lorglumide sodium, a CCK antagonist. It is also related to or classified as organic sodium salt.
The molecule <smiles>ClC1=C(C=C(C(=O)NC(CCC(=O)O)C(N(CCCCC)CCCCC)=O)C=C1)Cl</smiles> is A dicarboxylic acid monoamide obtained by formal condensation of the alpha-carboxy group of N-(3,4-dichlorobenzoyl)glutamic acid with the amino group of dipentylamine.  It is also related to or classified as dichlorobenzene . It is also related to or classified as benzamides, glutamic acid derivative, dicarboxylic acid monoamide.
The molecule <smiles>C1[NH+](CCO[C@@H](C=2C1=CC=CC2)C=3C=CC=CC3)C</smiles> is an organic cation resulting from the protonation of the tertiary amino group of (S)-nefopam. It is a conjugate acid of (S)-nefopam. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>ClC1=C(C=C(C(=O)N[C@@H](CCC(=O)[O-])C(N(CCCCC)CCCCC)=O)C=C1)Cl.[Na+]</smiles> is an organic sodium salt obtained by formal condensation of N(2)-(3,4-dichlorobenzoyl)-N,N-dipentyl-L-alpha-glutamine with one equivalent of sodium hydroxide. The racemate is lorglumide sodium, a CCK antagonist. It is also related to or classified as organic sodium salt.
The molecule <smiles>C1[NH+](CCO[C@H](C=2C1=CC=CC2)C=3C=CC=CC3)C</smiles> is an organic cation resulting from the protonation of the tertiary amino group of (R)-nefopam. It is a conjugate acid of (R)-nefopam. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C12=CC=CC=C1C=CC(=C2)C(N)=O</smiles> is A naphthalenecarboxamide resulting from the formal condensation of the carboxy group of 2-naphthoic acid with ammonia. It is also related to or classified as naphthalenecarboxamide.
The molecule <smiles>C1(=NOC(=C1)COC=2C=CC(=CC2Cl)F)C(=O)N3CCC(CC3)C4=CC=NC=C4</smiles> is an N-acylpiperidine obtained by formal condensation of the carboxy group of 5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazole-3-carboxylic acid with the secondary amino group of 4-(pyridin-4-yl)piperidine. It has the role of P450 inhibitor.    It is also related to or classified as isoxazoles .   It is also related to or classified as monofluorobenzenes . It is also related to or classified as pyridines, aromatic ether, N-acylpiperidine, aromatic amide, monochlorobenzenes.
The molecule <smiles>Cl.C1N(CCO[C@H](C=2C1=CC=CC2)C=3C=CC=CC3)C</smiles> is A hydrochloride obtained by reaction of (S)-nefopam with one equivalent of hydrochloric acid (the racemic salt is an analgesic drug). It is also related to or classified as hydrochloride.
The molecule <smiles>ClC1=C(C=C(C(=O)N[C@@H](CCC(=O)[O-])C(N(CCCCC)CCCCC)=O)C=C1)Cl</smiles> is A monocarboxylic acid anion that is the conjugate base of (S)-lorglumide, obtained by deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C1N(CCO[C@H](C=2C1=CC=CC2)C=3C=CC=CC3)C</smiles> is A 5-methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine that has (S)-configuration (the racemate is a non-opioid analgesic drug). It is also related to or classified as 5-methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine .
The molecule <smiles>C1(=NOC(=C1)COC=2C=CC=C(C2)C(F)(F)F)C(=O)N3CCC(CC3)C4=CC=NC=C4</smiles> is an N-acylpiperidine obtained by formal condensation of the carboxy group of 5-[(3-trifluoromethylphenoxy)methyl]-1,2-oxazole-3-carboxylic acid with the secondary amino group of 4-(pyridin-4-yl)piperidine. It has the role of P450 inhibitor.   It is also related to or classified as organofluorine compound .  It is also related to or classified as isoxazoles . It is also related to or classified as pyridines, aromatic ether, N-acylpiperidine, aromatic amide.
The molecule <smiles>C1N(CCOC(C=2C1=CC=CC2)C=3C=CC=CC3)C</smiles> is A member of the class of benzoxazocines that is 3,4,5,6-tetrahydro-1H-2,5-benzoxazocine substituted by phenyl and methyl groups at positions 1 and 5 respectively. It is also related to or classified as tertiary amino compound, benzoxazocine.
The molecule <smiles>C1(=NOC(=C1)COC=2C(=CC=CC2C)C)C(=O)N3CCC(CC3)C4=CC=NC=C4</smiles> is an N-acylpiperidine obtained by formal condensation of the carboxy group of 5-[(2,6-dimethylphenoxy)methyl]-1,2-oxazole-3-carboxylic acid with the secondary amino group of 4-(pyridin-4-yl)piperidine. It has the role of geroprotector. It has the role of P450 inhibitor.    It is also related to or classified as isoxazoles . It is also related to or classified as pyridines, aromatic ether, N-acylpiperidine, aromatic amide.
The molecule <smiles>C1(=NOC(=C1)COC=2C(=CC=CC2F)F)C(=O)N3CCC(CC3)C4=CC=NC=C4</smiles> is an N-acylpiperidine obtained by formal condensation of the carboxy group of 5-[(2,6-difluorophenoxy)methyl]-1,2-oxazole-3-carboxylic acid with the secondary amino group of 4-(pyridin-4-yl)piperidine. It has the role of P450 inhibitor.   It is also related to or classified as difluorobenzene .  It is also related to or classified as isoxazoles . It is also related to or classified as pyridines, aromatic ether, N-acylpiperidine, aromatic amide.
The molecule <smiles>Cl.C1N(CCO[C@@H](C=2C1=CC=CC2)C=3C=CC=CC3)C</smiles> is A hydrochloride obtained by reaction of (R)-nefopam with one equivalent of hydrochloric acid (the racemic salt is an analgesic drug). It is also related to or classified as hydrochloride.
The molecule <smiles>C1CO[C@]2([C@@]1([C@H](CO2)OC(=O)CO)[H])[H]</smiles> is A furofuran that is (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-ol in which the hydroxyl hydrogen is replaced by a glycolate group. It is also related to or classified as glycolate ester, furofuran, cyclic acetal.
The molecule <smiles>C(CCC(O)=O)CCC/C=C\C\C=C/C=C/[C@H](CCCCC)O</smiles> is A 15-HETrE consisting of (8Z,11Z,13E)-icosatrienoic acid in which the 15-hydroxy group has S-configuration. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite. It is also related to or classified as 15-HETrE .
The molecule <smiles>O=C(CCC/C=C\C/C=C\C/C=C\C/C=C\CC(C(CC)O)O)O</smiles> is A DiHETE consisting of arachidonic acid having the two hydroxy substituents located at position 17 and 18. It has the role of human xenobiotic metabolite. It has the role of human blood serum metabolite. Its functional parent is arachidonic acid. It is also related to or classified as dihydroxyicosatetraenoic acid.
The molecule <smiles>C=1(C2=C(C(=C3C1C=CC=C3)C=NNC4=NCCN4)C=CC=C2)C=NNC5=NCCN5</smiles> is A hydrazone resulting from the formal condensation of both of the aldehyde groups of anthracene-9,10-dicarbaldehyde with 2-hydrazinyl-4,5-dihydro-1H-imidazole. It has the role of antineoplastic agent.  It is also related to or classified as hydrazone . It is also related to or classified as imidazolidines, anthracenes.
The molecule <smiles>C(=O)(/C=C/C1=CC=C(O)C(O)=C1)O[C@@]2(C[C@@H](O)[C@@H]([C@@H](C2)OC(=O)/C=C/C3=CC(=C(O)C=C3)OC)O)C(O)=O</smiles> is A quinic acid that is (-)-quinic acid acylated at positions 1 and 5 by caffeoyl and feruloyl groups respectively. Its functional parent is trans-caffeic acid. Its functional parent is (-)-quinic acid. Its functional parent is trans-ferulic acid. It is also related to or classified as polyphenol, quinic acid.
The molecule <smiles>P(=O)(OC[C@H](OC(CCCCCNC=1C2=NON=C2C(=CC1)[N+]([O-])=O)=O)COC(CCCCCCC/C=C\CCCCCCCC)=O)(OC[C@@H](C(O)=O)N)O</smiles> is A 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are oleoyl and 6-[(7-nitro-2-1,3-benzoxadiazol-4-yl)amino]hexanoyl respectively. It has the role of fluorescent probe. Its functional parent is oleic acid. It is also related to or classified as 3-sn-phosphatidyl-L-serine . It is also related to or classified as benzoxadiazole.
The molecule <smiles>C1(=NOC(=C1)COC=2C=C(C=CC2)OC)C(=O)N3CCC(CC3)C4=CC=NC=C4</smiles> is an N-acylpiperidine obtained by formal condensation of the carboxy group of 5-[(3-methoxyphenoxy)methyl]-1,2-oxazole-3-carboxylic acid with the secondary amino group of 4-(pyridin-4-yl)piperidine. It has the role of P450 inhibitor.     It is also related to or classified as isoxazoles . It is also related to or classified as pyridines, aromatic ether, ring assembly, N-acylpiperidine, aromatic amide.
The molecule <smiles>C1(=CC(=CC(=C1C(=O)CCC2=CC(=C(C=C2)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O3)O)O)O</smiles> is an aryl beta-D-glucoside that is 3-hydroxyphloretin in which the hydroxyl hydrogen at position 2' is replaced by a 6-O-beta-D-xylosyl-beta-D-glucosyl group. Its functional parent is phloretin. It is also related to or classified as polyphenol, aryl beta-D-glucoside, disaccharide derivative, dihydrochalcones.
The molecule <smiles>OC(=O)CC=1C=CC=C(C1)C</smiles> is A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 3-methylphenyl group. It has the role of fungal xenobiotic metabolite. Its functional parent is acetic acid. It is also related to or classified as benzenes, monocarboxylic acid.
The molecule <smiles>[C@@H]1(N2C(NC(=O)C(=C2)Br)=O)O[C@H](COP(OP(OP(O)(=O)O)(=O)O)(=O)O)[C@H]([C@H]1O)O</smiles> is A pyrimidine ribonucleoside 5'-triphosphate having 5-bromouracil as the pyrimidine component. Its functional parent is UTP.  It is also related to or classified as organobromine compound . It is also related to or classified as pyrimidine ribonucleoside 5'-triphosphate.
The molecule <smiles>CCC(C)CC</smiles> is an alkane that is pentane which is substituted by a methyl group at position 3. It is used as a solvent in organic synthesis, as a lubricant and as a raw material for producing carbon black. It has the role of non-polar solvent. It has the role of allelochemical. It has the role of human metabolite.  It is also related to or classified as alkane . It is also related to or classified as volatile organic compound.
The molecule <smiles>C1=C(C(=CC=C1C([C@H]([C@@H](CC2=CC=C(C(=C2)OC)O)CO)CO)O)O)OC</smiles> is A polyphenol that is (-)-secoisolariciresinol carrying an additional hydroxy substituent at position 7. Its functional parent is (-)-secoisolariciresinol. It is also related to or classified as lignan . It is also related to or classified as polyphenol, triol, methoxybenzenes.
The molecule <smiles>C(\CC)=C\C[C@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O</smiles> is A 15-HEPE that consists of (5Z,8Z,11Z,13E,17Z)-icosapentaenoic acid in which the 15-hydroxy group has R-configuration. It has the role of anti-inflammatory agent. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite. It is a conjugate acid of 15(R)-HEPE(1-). It is also related to or classified as 15-HEPE .
The molecule <smiles>O(C=1C(O)=C(/C(=C\C2=CC(OC)=C(O)C=C2)/C(=O)O)C=C(C1)/C=C/C(=O)O)C</smiles> is A polyphenol composed of two molecules of ferulic acid joined by a bond between positions 8 and 5'. It has the role of plant metabolite. It has the role of Aspergillus metabolite. Its functional parent is trans-ferulic acid. It is also related to or classified as polyphenol, dicarboxylic acid, methoxybenzenes, olefinic compound.