mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>Cl.COc1ccc2cccc(N3CCN(CCNC(=O)c4ccc(F)cc4)CC3)c2c1</smiles> is A hydrochloride salt that is obtained by reaction of 4-fluoro-N-{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl}benzamide with one equivalent of hydrogen chloride. Highly potent selective 5-HT1A receptor full agonist (pKi values are 9.0, 6.6, 7.5, 6.6 and < 6.0 for 5-HT1A, 5-HT1B, 5-HT1C, 5-HT2 and 5-HT3 receptors respectively). Possibly binds between the agonist binding site and the G protein interaction switch site, affecting the activation mechanism, and may display positive cooperativity. Anxiolytic following central administration in vivo. It has the role of anxiolytic drug. It has the role of serotonergic agonist. It is also related to or classified as hydrochloride.
The molecule <smiles>S1C(NC(C1)C(O)=O)C(C)(C)C</smiles> is 2-(tert-butyl)-1,3-thiazolane-4-carboxylic acid. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>OC(C[C@H](CC)O)=O</smiles> is A 3-hydroxypentanoic acid in which the chiral centre at position 3 has S-configuration. It is a conjugate acid of (S)-3-hydroxypentanoate. It is also related to or classified as 3-hydroxypentanoic acid .
The molecule <smiles>C(=C/C(NCC)=O)\C1=CC(Br)=CC=C1</smiles> is cinromide. It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides.
The molecule <smiles>C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)N)N(C)C)O</smiles> is a member of the class of tetracyclines with formula C22H23ClN2O8 isolated from Streptomyces aureofaciens. It has a role as an antiprotozoal drug, a fluorescent probe, a calcium ionophore and an antibacterial drug. It is a member of monochlorobenzenes, a tertiary amino compound, a tertiary alcohol, a monocarboxylic acid amide, a tertiary alpha-hydroxy ketone and a member of tetracyclines. It is a conjugate acid of a chlortetracycline(1-).
The molecule <smiles>NNC(N)=N</smiles> is A one-carbon compound whose unique structure renders it capable of acting as a derivative of hydrazine, guanidine or formamide. It has the role of EC 1.4.3.4 (monoamine oxidase) inhibitor. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is also related to or classified as guanidines, one-carbon compound.
The molecule <smiles>CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(O)=O)C1=O</smiles> is A benzazepine that is benazeprilat in which the carboxy group of the 2-amino-4-phenylbutanoic acid moiety has been converted to the corresponding ethyl ester. It is used (generally as its hydrochloride salt) as a prodrug for the angiotensin-converting enzyme inhibitor benazeprilat in the treatment of hypertension and heart failure. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It has the role of prodrug. Its functional parent is benazeprilat. It is also related to or classified as ethyl ester . It is also related to or classified as lactam . It is also related to or classified as benzazepine . It is also related to or classified as dicarboxylic acid monoester.
The molecule <smiles>FCCCCCN1N=C(C(=O)NC23CC4CC(C2)CC(C3)C4)C=5C1=CC=CC5</smiles> is AKB48 N-(5-Fluoropentyl) analog. It is also related to or classified as indazoles, aromatic amide.
The molecule <smiles>COc1cccc(OC)c1OCCNCC1COc2ccccc2O1</smiles> is A benzodioxine that is 2,3-dihydro-1,4-benzodioxine bearing a [(2',6'-dimethoxyphenoxy)ethylamino]methyl group at position 2. An alpha1A-adrenergic selective antagonist. It has the role of alpha-adrenergic antagonist. It is also related to or classified as aromatic ether, secondary amino compound, benzodioxine.
The molecule <smiles>CNC1=CC(=O)C2=NNC=C2C1=O</smiles> is A member of the class of indazoles that is 4,7-dihydro-2H-indazole substituted by oxo groups at positions 4 and 7, and a methylamino group at position 5. It is produced by Streptomyces albus J1074 mutant strain. It has the role of radical scavenger. It has the role of bacterial metabolite. It is also related to or classified as indazoles, cyclic ketone, secondary amino compound.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)N)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)N)O)CO)CO)N)O)O)O</smiles> is an amino trisaccharide comprising of three 2-amino-2-deoxy-D-glucopyranose units joined by beta-(1->4) linkages. It has a role as a marine metabolite and a eukaryotic metabolite.
The molecule <smiles>[H][C@]12CCCC[C@@]1([H])[C@@H]([C@@H](C)C=C2)c1cc(OC)c(CO)c(=O)o1</smiles> is solanapyrone B.  It is also related to or classified as solanapyrone . It is also related to or classified as octahydronaphthalenes.
The molecule <smiles>C1[C@@]2([C@@]([C@@]3(C([C@@H]1O)=CC(CC3)=O)C)(C(C[C@@]4([C@@](CC[C@@]24[H])(O)C(CO)=O)C)=O)[H])[H]</smiles> is A  C21-steroid that is cortisone bearing an additional hydroxy substituent at the 6beta-position. It is produced as a metabolite of cortisol by cytochrome p450-3A4 (CYP3A4, an important enzyme involved in the metabolism of a variety of exogenous and endogenous compounds) and can be used to detect moderate and potent CYP3A4 inhibition in vivo. It has the role of probe. It has the role of human metabolite. Its functional parent is cortisone. It is also related to or classified as primary alpha-hydroxy ketone . It is also related to or classified as tertiary alpha-hydroxy ketone .     It is also related to or classified as 11-oxo steroid . It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as C21-steroid . It is also related to or classified as 17alpha-hydroxy steroid, 21-hydroxy steroid, 6beta-hydroxy steroid, 20-oxo steroid.
The molecule <smiles>O=C1C(I)=CNC(N1)=S</smiles> is iodothiouracil. It is also related to or classified as organohalogen compound . It is also related to or classified as pyrimidines.
The molecule <smiles>COC1=CC(=CC2=C1O[C@@H]([C@H]2C(=O)[O-])C3=CC(=C(C=C3)O)OC)/C=C/C(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (+)-DCA-CC; major species at pH 7.3. It is a conjugate base of a (+)-DCA-CC. It is an enantiomer of a (-)-DCA-CC(2-).
The molecule <smiles>[H][C@]12[C@@H](O)CCN1C[C@H](O)[C@@H](O)[C@@H]2O</smiles> is A tetrahydroxyindolizidine alkaloid that consists of octahydroindolizine having four hydroxy substituents located at positions 1, 6, 7 and 8 (the 1S,6S,7R,8R,8aR-diastereomer). It has the role of metabolite. It has the role of EC 3.2.1.* (glycosidase) inhibitor. It has the role of anti-HIV-1 agent. It has the role of anti-inflammatory agent. It is also related to or classified as indolizidine alkaloid.
The molecule <smiles>COc1cccc(OC)c1OCC[NH2+]CC1COc2ccccc2O1</smiles> is an organic cation obtained by protonation of the secondary amino function of N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine. It is a conjugate acid of N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>OC(=O)C1NCCS1</smiles> is A thiazolidinemonocarboxylic acid that is 1,3-thiazolidine substituted by a carboxy group at position 2. It is also related to or classified as thiazolidinemonocarboxylic acid.
The molecule <smiles>O(C(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)CC</smiles> is gamma-Linolenic acid ethyl ester. It is also related to or classified as long-chain fatty acid ethyl ester .
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)O</smiles> is an N-acylsphingosine that has omega-hydroxytriacontanoyl as the acyl group. A bioactive sphingolipid found in the stratum corneum layer of mammalian epidermis. It is a N-acylsphingosine and an omega-hydroxy-ultra-long chain fatty acylceramide. It derives from an omega-hydroxytriacontanoic 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(C[C@H](CC)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A 3-hydroxy fatty acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxypentanoic acid. Its functional parent is (S)-3-hydroxypentanoic acid. It is a conjugate acid of (S)-3-hydroxypentanoyl-CoA(4-). It is also related to or classified as 3-hydroxy fatty acyl-CoA . It is also related to or classified as 3-hydroxypentanoyl-CoA(4-) . It is also related to or classified as short-chain fatty acyl-CoA.
The molecule <smiles>C(=S)(C1=CC(OC)=C(C=C1)O)N2CCOCC2</smiles> is vanitiolide. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCC(=O)[O-])O</smiles> is an acyl-CoA oxoanion that is the pentaanion of hexadecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a hexadecanedioyl-CoA.
The molecule <smiles>[K+].[O-]Br(=O)=O</smiles> is potassium bromate. It has the role of flour treatment agent. It is also related to or classified as bromate salt, potassium salt.
The molecule <smiles>C[C@H](O)[C@@H]([NH3+])C(O)=O</smiles> is the D-enantiomer of threoninium. It has the role of Saccharomyces cerevisiae metabolite. It is a conjugate acid of D-threonine. It is also related to or classified as threoninium .
The molecule <smiles>CCCCC[C@H](O)\C=C\C=C/C=C/C=C/[C@@H]1O[C@H]1CCCC(O)=O</smiles> is an oxylipin that is the (5S,6S)-epoxy-(15S)-hydroxy derivative of 7E,9E,11Z,13E-icosa-7,9,11,13-tetraenoic acid. It has the role of metabolite. It is also related to or classified as long-chain fatty acid . It is also related to or classified as polyunsaturated fatty acid, oxylipin.
The molecule <smiles>C1=C2C(=C(C=C(C1=O)O)[O-])C(=O)OC2=O</smiles> is conjugate base of stipitatonic acid arising from selective deprotonation of the 4-hydroxy group; major species at pH 7.3. It is a conjugate base of a stipitatonic acid.
The molecule <smiles>[C@@H]1(C(C(OC1)=O)C(CCCCC(C)C)=O)COP(O)(=O)O</smiles> is A butan-4-olide that is (5-oxooxolan-3-yl)methyl phosphate carrying an additional 6-methylheptanoyl substituent at position 4. It has the role of bacterial metabolite. It is a conjugate acid of [(3S,4R)-4-(6-methylheptanoyl)-5-oxooxolan-3-yl]methyl phosphate(2-). It is also related to or classified as butan-4-olide, monoalkyl phosphate, beta-ketoester.
The molecule <smiles>N[C@H]1[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@H](O)[C@@H]1O</smiles> is A UDP-amino sugar having alpha-D-galactosamine as the amino-sugar component. It is a conjugate acid of UDP-alpha-D-galactosamine(1-). It is also related to or classified as UDP-amino sugar.
The molecule <smiles>COC1=C(C2=C(C[C@H]3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC</smiles> is the (S)-enantiomer of canadine. It has a role as a plant metabolite. It derives from a (S)-nandinine. It is an enantiomer of a (R)-canadine.
The molecule <smiles>Cl.COc1cccc(OC)c1OCCNCC1COc2ccccc2O1</smiles> is A hydrochloride salt that is obtained by reaction of N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine with one equivalent of hydrogen chloride. An alpha1A-adrenergic selective antagonist. It has the role of alpha-adrenergic antagonist. It is also related to or classified as hydrochloride.
The molecule <smiles>O(C1=C(OC)C=C(C=C1OC)C=NNC(=O)C=2C=CC=NC2)C</smiles> is N'3-(3,4,5-trimethoxybenzylidene)pyridine-3-carbohydrazide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>CCCCCCCCCCCCC[C@@H](O)CC(=O)OC</smiles> is methyl (R)-3-hydroxypalmitate. Its functional parent is (R)-3-hydroxypalmitic acid. It is also related to or classified as methyl 3-hydroxypalmitate .
The molecule <smiles>C1(C)(C)CCC(C(=C1/C=C/C(=C/C=C/C(=C/C(=O)[O-])/C)/C)CO)=O</smiles> is A retinoid anion that is the conjugate base of all-trans-4-oxo-18-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as retinoid anion, oxo monocarboxylic acid anion, hydroxy monocarboxylic acid anion.
The molecule <smiles>CN(C)CC1=CC=C(C=C1)S(=O)(=O)N1C=CC(\C=C\C(=O)NO)=C1</smiles> is an enamide resulting from the formal condensation of the carboxy group of (2E)-3-[1-({4-[(dimethylamino)methyl]phenyl}sulfonyl)-1H-pyrrol-3-yl]prop-2-enoic acid with the amino group of hydroxylamine. It is an orally bioavailable inhibitor of histone deacetylases with potential antineoplastic activity. It has the role of antineoplastic agent. It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor. It has the role of apoptosis inducer.    It is also related to or classified as sulfonamide .  It is also related to or classified as enamide . It is also related to or classified as benzenes, hydroxamic acid, pyrroles, tertiary amino compound.
The molecule <smiles>C1(N(C(N)=NC(=N1)N)C2=CC=C(C=C2)Cl)(C)C</smiles> is A triazine in which a 1,6-dihydro-1,3,5-triazine ring is substituted at N-1 by a 4-chlorophenyl group, at C-2 and -4 by amino groups and at C-6 by gem-dimethyl groups. A dihydrofolate reductase inhibitor, it is a metabolite of the antimalarial drug proguanil. It has the role of antiinfective agent. It has the role of antiparasitic agent. It has the role of antiprotozoal drug. It has the role of antimalarial. It has the role of EC 1.5.1.3 (dihydrofolate reductase) inhibitor. It has the role of antifolate. It is also related to or classified as triazines.
The molecule <smiles>CC1=CC(=O)C(C1(C)C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2,3,3-trimethyl-5-oxocyclopent-3-enyl)acetic acid. It derives from a (2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid and a coenzyme A.
The molecule <smiles>NC1=C(O)C=CC(C([O-])=O)=C1O</smiles> is an aminobenzoate that is the conjugate base of 3-amino-2,4-dihydroxybenzoic acid arising from the deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as dihydroxybenzoate . It is also related to or classified as aminobenzoate.
The molecule <smiles>CNC1=CC(=O)C2=C(C=NC(C)=C2C)C1=O</smiles> is A member of the class of isoquinolines that is 5,8-dihydroisoquinoline substituted by methyl, methyl, oxo, methylamino and oxo groups at positions 3, 4, 5, 7 and 8, respectively. It was isolated from Streptomyces Sp. strain Mei37 from North Sea coast, Germany. It has the role of antibacterial agent. It has the role of marine metabolite. It has the role of bacterial metabolite. It is also related to or classified as isoquinolines, p-quinones, secondary amino compound.
The molecule <smiles>COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=CC(=C(C=C3CC[NH2+]2)O)O)C=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is the ammonium ion resulting from addition of a proton to the nitrogen of deacetylisoipecoside. It is an ammonium ion derivative and an organic anion. It is a conjugate acid of a deacetylisoipecoside.
The molecule <smiles>C(CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)Cc1ccccc1</smiles> is an N-alkylpiperazine that consists of piperazine bearing 2-(benzhydryloxy)ethyl and 3-phenylpropyl groups at positions 1 and 4 respectively. Potent and selective inhibitor of dopamine uptake (KD = 5.5 nM in rat striatal membranes). It has the role of dopamine uptake inhibitor. It is also related to or classified as ether . It is also related to or classified as N-alkylpiperazine, tertiary amino compound.
The molecule <smiles>[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@@]12C</smiles> is dydrogesterone. It has the role of progestin.  It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as 20-oxo steroid.
The molecule <smiles>O=C\1C[C@]2([C@]3([C@@]([C@@]4(C(CC3)=CC(=O)CC4)C)(CC[C@@]2(/C1=C\C)C)[H])[H])[H]</smiles> is E-Guggulsterone. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> is an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester resulting from the formal esterification of the carboxy group of ascr#26 with the anomeric hydroxy group of beta-D-glucopyranose. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside and an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester. It derives from an ascr#26.
The molecule <smiles>C1(C)(C)CCC(C(=C1\C=C\C(=C\C=C\C(=C\C(=O)O)\C)\C)CO)=O</smiles> is A retinoid that consists of all-trans-retinoic acid carrying an oxo substituent at position 4 and a hydroxy substituent at position 18. Its functional parent is all-trans-retinoic acid. It is a conjugate acid of all-trans-4-oxo-18-hydroxyretinoate. It is also related to or classified as retinoid .   It is also related to or classified as enone . It is also related to or classified as hydroxy monocarboxylic acid, oxo monocarboxylic acid.
The molecule <smiles>N(C(CCC)=O)C=1SC(=NN1)S(N)(=O)=O</smiles> is butazolamide. It is also related to or classified as sulfonamide . It is also related to or classified as thiadiazoles.
The molecule <smiles>C[C@]1(C2=C(C(=CC=C2)O)C(=O)C3=C1[C@@H]([C@H]4[C@@H](C(=O)C(=C([C@]4(C3=O)O)O)C(=O)N)N(C)C)O)O</smiles> is a member of the class of tetracyclines with formula C22H22N2O9 that is an intermediate in the biosynthesis of oxytetracycline by Streptomyces rimosus. It has a role as a bacterial metabolite. It is a tautomer of a 5a,11a-dehydrooxytetracycline zwitterion.
The molecule <smiles>CNC1=CC(=O)C2=C(C)NC=C2C1=O</smiles> is A member of the class of isoindoles that is 4,7-dihydro-2H-isoindole substituted by methyl, oxo, methylamino, and oxo groups at positions 1, 4, 5, and 7, respectively. It is produced by heterologous expression of the fluostatin biosynthetic gene cluster from the marine derived Micromonospora rosaria SCSIO N160 in Streptomyces albus J1074. It has the role of marine metabolite. It has the role of bacterial metabolite. It is also related to or classified as isoindoles, cyclic ketone, secondary amino compound.
The molecule <smiles>C(C[NH+]1CC[NH+](CCOC(c2ccccc2)c2ccccc2)CC1)Cc1ccccc1</smiles> is an organic cation obtained by protonation of the two tertiary amino functions of 1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazine. It is a conjugate acid of 1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>COc1cc(\C=C\CCCC\C=C\C=C\C)oc(=O)c1C</smiles> is A prosolanapyrone bearing a methyl substituent at position 3 of the pyrone ring. It is also related to or classified as prosolanapyrone.
The molecule <smiles>CC(=O)C[C@H](C(=O)[O-])[NH3+]</smiles> is a 2-amino-4-oxopentanoic acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of (R)-2-amino-4-oxopentanoic acid; major microspecies at pH 7.3. It is a tautomer of a (R)-2-amino-4-oxopentanoic acid.
The molecule <smiles>C1(C)(CO)CCC(C(=C1\C=C\C(=C\C=C\C(=C\C(=O)[O-])\C)\C)C)=O</smiles> is A retinoid anion that is the conjugate base of all-trans-4-oxo-16-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as retinoid anion, oxo monocarboxylic acid anion, hydroxy monocarboxylic acid anion.
The molecule <smiles>OC[C@@]1(O)COC(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]1O</smiles> is A UDP-sugar having D-apiose as the sugar portion. It is a conjugate acid of UDP-D-apiose(2-). It is also related to or classified as UDP-sugar .
The molecule <smiles>C(C(=O)O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F</smiles> is a monocarboxylic acid that is (sulfoamino)acetic acid substituted by a heptadecafluorooctyl group at the sulfur atom. It has a role as a xenobiotic and an environmental contaminant. It is an organofluorine compound, a sulfonamide and a monocarboxylic acid. It derives from a perfluorooctane-1-sulfonic acid and a perfluorooctanesulfonamide.
The molecule <smiles>[NH3+][C@@H](CSc1ccc(Br)cc1)C([O-])=O</smiles> is an amino acid zwitterion obtained via transfer of a proton from the carboxy to the amino group of S-(4-bromophenyl)-L-cysteine; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>Cl.Cl.C(CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)Cc1ccccc1</smiles> is A hydrochloride salt that is obtained by reaction of 1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazine with two equivalents of hydrogen chloride. Potent and selective inhibitor of dopamine uptake (KD = 5.5 nM in rat striatal membranes). It has the role of dopamine uptake inhibitor. It is also related to or classified as hydrochloride.
The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC=2C3=C(OC(=C(C3=O)CCC(C)C)C4=CC(O)=C(O)C(O)=C4)C=C(O)C2)CO)[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> is 3-(3-Methylbutyl)tricetin 5-neohesperidoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1(C)(CO)CCC(C(=C1\C=C\C(=C\C=C\C(=C\C(=O)O)\C)\C)C)=O</smiles> is A retinoid that consists of all-trans-retinoic acid carrying an oxo substituent at position 4 and a hydroxy substituent at position 16. Its functional parent is all-trans-retinoic acid. It is a conjugate acid of all-trans-4-oxo-16-hydroxyretinoate. It is also related to or classified as retinoid .   It is also related to or classified as enone . It is also related to or classified as hydroxy monocarboxylic acid, oxo monocarboxylic acid.
The molecule <smiles>N(C(CN1C(=O)CCC1)=O)C2=C(C)C=CC=C2C</smiles> is nefiracetam. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC1([C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(SS1)(C)C)C(=O)O)CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=C(C=C3)O)N)C</smiles> is a heterodetic cyclic peptide that is a cyclic enkephalin analogue, having D-penicillaminyl residues located at positions 2 and 5, which form the heterocycle via a disulfide bond. It has a role as a delta-opioid receptor agonist.
The molecule <smiles>OC(=O)C1CCN(CC1)C(=O)CCC2=CC=CC=C2</smiles> is 1-(3-phenylpropanoyl)-4-piperidinecarboxylic acid.  It is also related to or classified as carboxylic acid . It is also related to or classified as piperidines.
The molecule <smiles>CC(C)(C)OO</smiles> is an alkyl hydroperoxide in which the alkyl group is tert-butyl. It is widely used in a variety of oxidation processes. It has the role of antibacterial agent. It has the role of oxidising agent. It is also related to or classified as alkyl hydroperoxide.
The molecule <smiles>N12N=C(C=C1N=NC(=C2C)C#N)C</smiles> is 4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonitrile. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound.
The molecule <smiles>C(C(C(=O)O)NC(=O)N)C(=O)O</smiles> is an N-carbamoylamino acid that is aspartic acid with one of its amino hydrogens replaced by a carbamoyl group. It has a role as a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a human metabolite. It is a N-carbamoyl-amino acid, an aspartic acid derivative and a C4-dicarboxylic acid. It is a conjugate acid of a N-carbamoylaspartate(2-).
The molecule <smiles>C1(C)(C)CCC(C(=C1\C=C\C(=C\C=C\C(=C\C(=O)[O-])\C)\C)CO)O</smiles> is A retinoid anion that is the conjugate base of all-trans-4,18-dihydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as retinoid anion, hydroxy monocarboxylic acid anion.