mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C=CCN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O</smiles> is a synthetic morphinane alkaloid that is morphinone in which the enone double bond has been reduced to a single bond, the hydrogen at position 14 has been replaced by a hydroxy group, and the methyl group attached to the nitrogen has been replaced by an allyl group. A specific opioid antagonist, it is used (commonly as its hydrochloride salt) to reverse the effects of opioids, both following their use of opioids during surgery and in cases of known or suspected opioid overdose. It has a role as a mu-opioid receptor antagonist, a central nervous system depressant and an antidote to opioid poisoning. It is an organic heteropentacyclic compound, a morphinane alkaloid and a tertiary alcohol. It is a conjugate base of a naloxone(1+). It derives from a hydride of a morphinan.
The molecule <smiles>CCCN1C2=C(C(=O)NC1=O)NC=N2</smiles> is xanthine bearing a propyl substituent at position 3. A bronchodilator, it is used for the symptomatic treatment of asthma and chronic obstructive pulmonary disease, and in the management of cerebrovascular insufficiency, sickle cell disease, and diabetic neuropathy. It has a role as a non-steroidal anti-inflammatory drug, a bronchodilator agent, an anti-asthmatic drug and an anti-arrhythmia drug.
The molecule <smiles>C/C(=C\\C=C\\C=C(\\C=C\\C=C(\\C=C\\C=C(\\C=C\\C(=O)C(OC)(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/C(=O)C(OC)(C)C)\\C)\\C</smiles> is a carotenoid ether that is (3E,3'E)-1,1'-dihydroxy-3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-psi,psi-carotene-2,2'-dione in which both hydroxyl hydrogens are substituted by methyl groups. It is a carotenoid ether and a carotenone.
The molecule <smiles>C1=CC2=C(C=C1N=C=S)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)Br)O)Br)Br)O)Br</smiles> is the 2',4',5',7'-tetrabromo-5-isothiocyanato derivative of fluorescein; exhibits phosphorescence with an emission maximum at ~680 nm. It is an organobromine compound, a fluorescein and an isothiocyanate.
The molecule <smiles>C(CC[C@]([C@@]1([C@]2([C@H](C[C@@]3([C@]4(CCC(C=C4C[C@H]([C@]3([C@@]2(CC1)[H])[H])O)=O)C)[H])O)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(4-) oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-) .
The molecule <smiles>C1=CC(=CC=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-])C(=O)[O-])S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion which is also a monocarboxylic acid anion obtained by deprotonation of the sulfo and carboxy groups of tartrazine acid. It is a monocarboxylic acid anion and an organosulfonate oxoanion. It is a conjugate base of a tartrazine acid.
The molecule <smiles>N1=C2C(=C(C3=C1C=CC(=C3)OC)NCCCNCCCl)C=CC(=C2)Cl</smiles> is A member of the class of aminoacridines that is acridine which is substituted by a methoxy group at position 2, chlorine at position 6, and a {3-[(2-chloroethyl)amino]propyl}amino group at position 9. It has the role of mutagen.  It is also related to or classified as organochlorine compound . It is also related to or classified as aromatic ether, secondary amino compound, aminoacridines.
The molecule <smiles>CCCCCCC[N+](=O)[O-]</smiles> is a primary nitroalkane that is heptane substituted by a nitro group at position 1. It has a role as a human urinary metabolite. It derives from a hydride of a heptane.
The molecule <smiles>CC(=O)N[C@@H](CCCNC(=O)N)C(=O)[O-]</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-acetyl-L-citrulline, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-acetyl-L-citrulline.
The molecule <smiles>C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC(=C2Cl)O)Cl</smiles> is an organochlorine compound that is the 3'-hydroxylated metabolite of diclofenac. It has a role as a drug metabolite and an allergen. It is a dichlorobenzene, a monocarboxylic acid, a member of phenols and a secondary amino compound. It derives from a diclofenac.
The molecule <smiles>C[NH+]1CC[C@]23[C@@H]4C(=CC=C2[C@H]1CC5=C3C(=C(C=C5)OC)O4)OC</smiles> is the trialkylammonium ion resulting from the protonation of the amino group of thebaine. It is a conjugate acid of a thebaine.
The molecule <smiles>C[C@H]1C2=C(C3=C(C=C(C=C3)O)OC2=O)O[C@]1(C)CCC/C(=C\\C(=O)C=C(C)C)/C</smiles> is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a hydroxy group at position 7, methyl groups at positions 2 and 3 (relatively cis configuration) and a 4,8-dimethyl-4(Z),7-nonadien-6-onyl moiety at position 2. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a furanocoumarin, a ketone, a member of phenols and a sesquiterpenoid.
The molecule <smiles>O(OC(C)(C)C)C(CCCCCCCC(OC)=O)/C=C/C=C/CCCCC</smiles> is methyl 9-butylperoxy-10,12-octadecadienoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>C[C@H](CCCC1=CC=CC=C1)/C=C/CCC(=O)O[C@@H]2[C@H]([C@]3(O[C@@H]([C@]([C@@]2(O3)C(=O)O)(C(=O)O)O)C(=O)O)CCC[C@H]([C@H](C)CC4=CC=CC=C4)OC(=O)C)O</smiles> is a polyketide isolated from fungi that is a potent inhibitor of fungal and mammalian squalene synthase. It has a role as an EC 2.5.1.21 (squalene synthase) inhibitor and a fungal metabolite. It is an acetate ester, a cyclic ketal, an oxabicycloalkane, a polyketide, a tertiary alcohol and a tricarboxylic acid.
The molecule <smiles>[O-]Cl(=O)(=O)=O.[H]C(=C([H])C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C</smiles> is dilC18(5) dye. It has the role of fluorochrome. It is also related to or classified as Cy5 dye . It is also related to or classified as organic perchlorate salt.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)O)O)O)O)O</smiles> is a linear trisaccharide consisting of three alpha-D-rhamose units joined by an alpha-(1->3)- and an alpha-(1->2)- linkage. It has a role as an epitope.
The molecule <smiles>C(CO)[NH3+].[N+](=O)([O-])[O-]</smiles> is an organoammonium salt resulting from the mixing of equimolar amounts of nitric acid and ethanolamine. It has a role as a protic solvent. It is an organoammonium salt and an ionic liquid. It contains a nitrate.
The molecule <smiles>CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)(OC5)C)O)O)C)O</smiles> is a quassinoid isolated from Simaba guianensis and has been shown to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is a delta-lactone, a cyclic ether, an enone, an organic heteropentacyclic compound, a quassinoid, a triol, an enoate ester and a secondary alpha-hydroxy ketone. It derives from a 3-methylbut-2-enoic acid.
The molecule <smiles>CC[C@]1(CC(=O)C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)[O-])O</smiles> is a phenolate anion obtained by deprotonation of 5-hydroxy group of aklaviketone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an aklaviketone.
The molecule <smiles>C/C=C\\OCC(C)CC=O</smiles> is an olefinic compound that is butanal substituted by a methyl group at position 3 and a [(1Z)-prop-1-en-1-yl]oxy group at position 4 respectively. It has a role as a metabolite. It is an aldehyde, an ether and an olefinic compound.
The molecule <smiles>C([C@H]([C@H](C(=O)O)O)OP(=O)(O)O)O</smiles> is a phosphoerythronic acid that consists of D-erythronic acid bearing an O-phospho substituent at position 3. It derives from a D-erythronic acid.
The molecule <smiles>c1c[nH][nH+]c1</smiles> is pyrazolium. It is a conjugate acid of 1H-pyrazole. It is also related to or classified as monocyclic heteroarene.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of 3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-D-galactosamine; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>CC\C=C/C[C@@H]1[C@H](CCCCCCCC(O)=O)CCC1=O</smiles> is A 8-{3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}octanoic acid that has 1R,2R-configuration. It is a conjugate acid of 8-[(1R,2R)-3-oxo-2-{(Z)-pent-2-en-1-yl}cyclopentyl]octanoate. It is also related to or classified as 8-{3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}octanoic acid .
The molecule <smiles>CC(C)\C=C\CCCCC(=O)OCC=1C=CC(=C(C1)OC)O</smiles> is A carboxylic ester obtained by formal condensation of the carboxy group of (6E)-8-methylnon-6-enoic acid with the benzylic hydroxy group of vanillyl alcohol. A non-pungent analogue of capsaicin with a similar biological profile. It has the role of capsaicin receptor agonist. It has the role of antioxidant. It has the role of hypoglycemic agent. It has the role of angiogenesis inhibitor. It has the role of anti-allergic agent. It has the role of anti-inflammatory agent. It has the role of plant metabolite. Its functional parent is vanillyl alcohol.  It is also related to or classified as carboxylic ester . It is also related to or classified as phenols . It is also related to or classified as monomethoxybenzene.
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C</smiles> is the 7alpha-hydroxy derivative of cholesterol. It has a role as a mouse metabolite. It is a 7alpha-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.
The molecule <smiles>[H][C@]12CC[C@H]3[C@@](C)(O)[C@]4([H])C[C@H](O)C(C)(C)[C@@]4(O)[C@H](O)C[C@@]3(C[C@@]1(C)O)[C@@H]2OC(C)=O</smiles> is A tetracyclic diterpenoid that is grayanotoxane in which the pro-R hydrogen at position 14 is substituted by an acetoxy group and in which the 3beta-, 5-, 6beta-, 10-, and 16- positions are substituted by hydroxy groups. It has the role of metabolite. It has the role of antihypertensive agent. It has the role of phytotoxin. It has the role of neuromuscular agent. It is also related to or classified as tertiary alcohol . It is also related to or classified as secondary alcohol . It is also related to or classified as pentol . It is also related to or classified as acetate ester . It is also related to or classified as tetracyclic diterpenoid.
The molecule <smiles>CSc1nc(N)nc(N)n1</smiles> is 6-(methylthio)-1,3,5-triazine-2,4-diamine. Its functional parent is 2-(methylthio)-1,3,5-triazine. It is also related to or classified as methylthio-1,3,5-triazine.
The molecule <smiles>[H]C(CCCCCC)=C([H])CCCCCCCC(O)=O</smiles> is A hexadecenoic acid in which the double bond is located at position 9. It is a conjugate acid of hexadec-9-enoate. It is also related to or classified as hexadecenoic acid.
The molecule <smiles>CC1=CC(=O)C2=C(C(=C(C=C2O1)OC)OC)O</smiles> is a member of the class of chromones that is chromone substituted by a hydroxy group at position 5, a methyl group at position 2 and methoxy groups at positions 6 and 7 respectively. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is an aromatic ether, a member of chromones and a member of phenols. It derives from a chromone.
The molecule <smiles>CCNC(=O)CC1=CC=CC=C1</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of phenylacetic acid with the amino group of ethylamine. It has a role as a mammalian metabolite and a xenobiotic metabolite. It derives from a phenylacetic acid.
The molecule <smiles>C1[C@H](C([C@@]2(C(=C1)C)CC[C@H](C2)C(C)=O)(C)C)Br</smiles> is A spirocyclic sesquiterpenoid that is isolated from the red alga Laurencia glandulifera. It has the role of algal metabolite.   It is also related to or classified as organobromine compound . It is also related to or classified as sesquiterpenoid, spiro compound, methyl ketone, olefinic compound.
The molecule <smiles>OC(NCC(O)=O)CC(NCCC(O)C(O)=O)C(O)=O</smiles> is Distichonic acid B. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[NH+]1[C@H]2CC[C@@H]1CC(=O)C2</smiles> is conjugate acid of tropinone; major species at pH 7.3. It is a conjugate acid of tropinone. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=C(C=C3)Br</smiles> is an organofluorine insecticide, an organofluorine acaricide and an organobromine compound. It has a role as a pyrethroid ester insecticide and a pyrethroid ester acaricide. It derives from a 2-(4-hydroxyphenyl)-3-methylbutyric acid.
The molecule <smiles>CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O</smiles> is A polypeptide hormone produced and secreted by the pituitary gland comprising 39 amino acid residues coupled in a linear sequence. The N-terminal 24-amino acid segment is identical in all species and contains the adrenocorticotrophic activity. Corticotropin stimulates the cortex of the adrenal gland and boosts the synthesis of corticosteroids, mainly glucocorticoids but also sex steroids (androgens). It is used in the treatment of certain neurological disorders such as infantile spasms and multiple sclerosis, and diagnostically to investigate adrenocortical insufficiency. It has the role of diagnostic agent. It is also related to or classified as polypeptide .  It is also related to or classified as biomacromolecule . It is also related to or classified as peptide hormone.
The molecule <smiles>[C@@]12(N(C[C@@H](C1)O)C([C@H]([C@@H](C)O)NC(=O)[C@](C[C@H]([C@@H](O)NC([C@@H]3[C@H](CCN3C([C@H]([C@@H](CC(N)=O)O)NC(=O)[C@H]([C@@H]([C@H](C4=CC=C(C=C4)O)O)O)NC2=O)=O)O)=O)O)(NC(CCCCCCCC[C@H](C[C@H](CC)C)C)=O)[H])=O)[H]</smiles> is an echinocandin initially isolated as a very minor bioactive fermentation product of Glarea lozoyensis (originally known as Zalerion arboricola). Subsequent random mutagenesis work and optimisation of the fermentation medium permitted the industrial production of pneumocandin B0, which is used as the starting point for the synthesis of the antifungal drug caspofungin. It has the role of antifungal agent. It has the role of fungal metabolite. It is also related to or classified as homodetic cyclic peptide, echinocandin.
The molecule <smiles>C[C@H]1[C@@H]2CCC3=C([C@]2(CCC1=O)C)CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)C</smiles> is a 3-oxo steroid that is 5alpha-cholest-8-en-3-one carrying an additional methyl substituent at position 4alpha. It has a role as a human metabolite. It is a cholestanoid and a 3-oxo steroid.
The molecule <smiles>C=1(C(CCC(C1C)=O)(C)C)/C=C/C(=C/C=C/C(=C/C([O-])=O)/C)/C</smiles> is an oxo monocarboxylic acid anion that is the conjugate base of all-trans-4-oxoretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as oxo monocarboxylic acid anion.
The molecule <smiles>C(CC[NH3+])C[C@@H](C(=O)[O-])[NH3+]</smiles> is an optically active form of lysinium having L-configuration. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a lysinium(1+) and a polar amino acid zwitterion. It is a conjugate base of a L-lysinium(2+). It is a conjugate acid of a L-lysine and a L-lysine zwitterion. It is an enantiomer of a D-lysinium(1+).
The molecule <smiles>[H][C@@]12CC\C(C)=C\CC[C@@]3(C)O[C@]3([H])[C@@]1([H])OC(=O)C2=C</smiles> is A sesquiterpene lactone and active principle of Feverfew (Tanacetum parthenium). It has the role of inhibitor. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. It has the role of peripheral nervous system drug. It has the role of drug allergen. It is also related to or classified as sesquiterpene lactone.
The molecule <smiles>[Na+].[Na+].[C-]#[C-]</smiles> is the salt formed from the acetylide dianion and two sodium cations. It is also related to or classified as organic sodium salt, acetylide.
The molecule <smiles>O(C1[C@@H](OC(=O)C)C(O[C@@H](OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3CC=C(C)C)C4=CC=C(OC)C=C4)[C@H]1O)C)[C@@H]5OC([C@@H](OC(=O)C)[C@H](O)C5O)COC(=O)C</smiles> is 8-Prenylkaempferol 4'-methyl ether 3-[4'''-,6'''-diacetylglucosyl-(1->3)-4''-acetylrhamnoside]. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@]([C@@H]([C@H]2O)OS([O-])(=O)=O)([C@@]4([H])[C@@](CC3)(C)[C@](CC4)([C@@H](CCC(NCCS([O-])(=O)=O)=O)C)[H])[H])[H])C)[H])O</smiles> is A steroid sulfate oxoanion obtained by deprotonation of the carboxylic acid and sulfate functions of glycocholic acid 7-sulfate; major species at pH 7.3. Its functional parent is tauro-alpha-muricholate(1-). It is also related to or classified as steroid sulfate oxoanion.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C(=O)C=3C(OC2C4=CC=C(O)C=C4)=CC(OC5OC(C(O)C(O)C5O)C)=CC3O)CO</smiles> is Kaempferol-3-O-glucoside-7-O-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C=1(C(CC[C@@H](C1C)O)(C)C)/C=C/C(=C/C=C/C(=C/C([O-])=O)/C)/C</smiles> is an all-trans-4-hydroxyretinoate that is the conjugate base of (S)-all-trans-4-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as all-trans-4-hydroxyretinoate .
The molecule <smiles>CCCCC/C=C\\CC(C(CCCCCCCC(=O)[O-])O)O</smiles> is a monounsaturated fatty acid anion that is the conjugate base of 9,10-DiHOME, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a hydroxy monounsaturated fatty acid anion. It is a conjugate base of a 9,10-DiHOME.
The molecule <smiles>[H][C@]12O[C@]1(C)[C@@H](O)C\C=C(C)\CC[C@@H]1[C@@H]2OC(=O)C1=C</smiles> is compound 524 in Scheme 3 from pmid:30468448. Produced by the same enzyme that produces CHEBI:144560. Its functional parent is parthenolide. It is also related to or classified as germacranolide.
The molecule <smiles>CCCCCCCCCC(CCCCCCCC(=O)O)OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a fatty acid ester obtained by formal condensation of the carboxy group of (9Z)-hexadecenoic acid with the hydroxy group of 9-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from a 9-hydroxyoctadecanoic acid and a palmitoleic acid. It is a conjugate acid of a 9-[(9Z)-hexadecenoyloxy]octadecanoate.
The molecule <smiles>C#[C-]</smiles> is the monoanion formed by loss of one proton from acetylene (ethyne). It is also related to or classified as hydrocarbyl anion.
The molecule <smiles>N1(C(O[C@@H]([C@@H]1C)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)=O)C(=O)CC=3C4=C(C=CC=C4)C=CC3</smiles> is A member of the class of oxazolidinones that is oxazolidin-2-one substituted at positions 3, 4 and 5 by (naphthalen-1-yl)acetyl, methyl and 3,5-bis(trifluoromethyl)phenyl groups respectively. An inhibitor of teichoic acid biosynthesis. It has the role of teichoic acid biosynthesis inhibitor. Its functional parent is oxazolidin-2-one.   It is also related to or classified as dicarboximide . It is also related to or classified as carbamate ester, naphthalenes, oxazolidinone, (trifluoromethyl)benzenes.
The molecule <smiles>C=1(N(C(=NC1)C)C)[N+]([O-])=O</smiles> is A C-nitro compound that is 5-nitroimidazole in which the hydrogens at positions 1 and 2 are replaced by methyl groups. An antiprotozoal drug, it has been banned by both the Government of Canada and the European Union as a livestock feed additive owing to  suspicions of it being carcinogenic. It has the role of antiparasitic agent. It has the role of antiprotozoal drug. It is also related to or classified as imidazoles, C-nitro compound.
The molecule <smiles>S1C2=NC([C@H](C[C@@H](N)CC(O[C@H](CC(=CC=CC(O[C@@H](C2)/C=C(/C=C/C(=C/CN(C)C)/C)\C)=O)C)C)=O)C)=C1</smiles> is A marine macrodiolide that is isolated from the sponge Mycale hentscheli and exhibits anticancer and antiviral properties. It has the role of eukaryotic initiation factor 4F inhibitor. It has the role of antiviral agent. It has the role of antineoplastic agent. It has the role of marine metabolite. It is also related to or classified as macrodiolide, 1,3-thiazoles, primary amino compound, tertiary amino compound, olefinic compound.
The molecule <smiles>OC1=C(O)C=C2C(NC=C2C2=CNC3=CC(O)=C(O)C=C23)=C1</smiles> is A hydroxyindole that is 1H-indole-5,6-diol substituted by a 5,6-dihydroxy-1H-indol-3-yl group at position 3. It has the role of antioxidant. It has the role of plant metabolite. It is also related to or classified as biindole alkaloid, tetrol, hydroxyindoles.
The molecule <smiles>CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)[O-])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COS(=O)(=O)[O-])O)O)O)O)O</smiles> is the organosulfate oxoanion formed by deprotonation of the sulfo groups in alpha-D-Glcp6S-(1->4)-beta-D-Glcp6SOMe. It is a conjugate base of an alpha-D-Glcp6S-(1->4)-beta-D-Glcp6SOMe.
The molecule <smiles>C\C1=C/C[C@H](O)\C(C)=C\[C@H]2OC(=O)C(=C)[C@@H]2CC1</smiles> is A heterobicyclic compound that is costunolide in which the pro-S hydrogen at position 3 has been replaced by a hydroxy group. It has the role of plant metabolite. Its functional parent is costunolide. It is also related to or classified as secondary allylic alcohol . It is also related to or classified as heterobicyclic compound, germacranolide.
The molecule <smiles>[Na+].C#[C-]</smiles> is the salt formed from the acetylide monoanion and a single sodium cation. It is also related to or classified as organic sodium salt, acetylide.
The molecule <smiles>CC(C)(C=O)[C@@H](O)C([O-])=O</smiles> is conjugate base of (R)-4-dehydropantoic acid; major species at pH 7.3. It is also related to or classified as 4-oxo monocarboxylic acid anion, hydroxy monocarboxylic acid anion.
The molecule <smiles>C=1(N(C(=NC1)COC(=O)N)C)[N+]([O-])=O</smiles> is A carbamate ester that is 5-nitroimidazole in which the hydrogens at positions 1 and 2 are replaced by methyl and (carbamoyloxy)methyl groups, respectively. An antiprotozoal agent, it is used in veterinary medicine for the treatment of histomoniasis and swine dysentery. It has the role of antiparasitic agent. It has the role of antiprotozoal drug. It is also related to or classified as carbamate ester, imidazoles, C-nitro compound.
The molecule <smiles>CN(C)C=1C=CC2=C(C1)SC=3C=C(C=CC3N2)N(C)C</smiles> is A member of the class of phenothiazines that is 10H-phenothiazine in which the ring hydrogens at positions 3 and 7 have been replaced by dimethylamino groups. It has the role of fluorochrome. It has the role of mouse metabolite. It has the role of bacterial xenobiotic metabolite. It has the role of rat metabolite. It is also related to or classified as aromatic amine, phenothiazines, tertiary amino compound.