The molecule <smiles>COc1cccc(OC)c1OCCNCC1COc2ccccc2O1</smiles> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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 .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C(=O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C(=O)[C@H]1O</smiles> is A ribonucleotide that is the 3'-dehydro derivative of adenosine 5'-triphosphate. Its functional parent is ATP . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as ribonucleotide .


The molecule <smiles>CCCCC1=C(C=C2C[C@H](OC(=O)C2=C1O)CC/C=C/C)O</smiles> is an isochromane that is 3,4-dihydroisocoumarin with a butyl substituent at position 7, hydroxy substituents at positions 6 and 8 and a 3E-pent-3-en-1-yl group at position 3. It is isolated from an endophytic fungus, Geotrichum. It has a role as a metabolite, an antimalarial, an antifungal agent and an antitubercular agent. It is a member of isochromanes and a member of phenols. It derives from a 3,4-dihydroisocoumarin.


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](C)CCCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)N</smiles> is a glycopeptide that consists of phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified Ile-AlaPsi(CH2CH2)Gly tripeptoid unit attached to the amino terminus.


The molecule <smiles>Fc1ccc(cc1)C(OCCN1CCN(CCCc2ccccc2)CC1)c1ccc(F)cc1</smiles> <smiles>Fc1ccc(cc1)C(OCCN1CCN(CCCc2ccccc2)CC1)c1ccc(F)cc1</smiles> is an N-alkylpiperazine that consists of piperazine bearing 2-bis(4-fluorophenyl)methoxy]ethyl and 3-phenylpropyl groups at positions 1 and 4 respectively. Potent, competitive inhibitor of dopamine uptake (Ki = 1 nM for inhibition of striatal dopamine uptake). Has > 100-fold lower affinity for the noradrenalin and 5-HT uptake carriers. Also a potent sigma ligand (IC50 = 48 nM). Centrally active following systemic administration. 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 organofluorine compound  . It is also related to or classified as N-alkylpiperazine , tertiary amino compound .


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> <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 bearing two hydroxy substituents at positions 4 and 18. Its functional parent is all-trans-retinoic acid . It is a conjugate acid of all-trans-4,18-dihydroxyretinoate . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as retinoid  . It is also related to or classified as dihydroxy monocarboxylic acid .


The molecule <smiles>IC1=CC=C(NC(=N)NC2C3CC4CC(C3)CC2C4)C=C1</smiles> <smiles>IC1=CC=C(NC(=N)NC2C3CC4CC(C3)CC2C4)C=C1</smiles> is iPAG is a potent sigma-receptor antagonist. It is also related to or classified as organic molecular entity .


The molecule <smiles>S1c2ccccc2Sc2ccccc12</smiles> <smiles>S1c2ccccc2Sc2ccccc12</smiles> is the organosulfur heterocyclic compound that is the parent compound of the thianthrenes, a tricyclic structure comprising two benzene rings fused to the b and e sides of 1,4-dithin. It is also related to or classified as mancude organic heterotricyclic parent , thianthrenes , organosulfur heterocyclic compound .


The molecule <smiles>COC1=CC(=CC(=C1O)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O</smiles> is the 3'-O-methyl ether of tricetin. It has a role as an antioxidant and a metabolite. It is a monomethoxyflavone, a tetrahydroxyflavone and a member of 3'-methoxyflavones. It derives from a tricetin. It is a conjugate acid of a 3'-O-methyltricetin(1-).


The molecule <smiles>[O-][Cr]([O-])([O-])=O</smiles> <smiles>[O-][Cr]([O-])([O-])=O</smiles> is tetraoxidochromate(3-). It is also related to or classified as chromium oxoanion , trivalent inorganic anion .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)N[C@@H](CC(C)C)C(=O)O</smiles> is an L-leucine derivative resulting from the formal condensation of the carboxy group of arachidonic acid with the amino group of L-leucine. It is a L-leucine derivative and a N-(fatty acyl)-L-alpha-amino acid. It derives from an arachidonic acid. It is a conjugate acid of a N-arachidonoyl-L-leucinate.


The molecule <smiles>Fc1ccc(cc1)C(OCC[NH+]1CC[NH+](CCCc2ccccc2)CC1)c1ccc(F)cc1</smiles> <smiles>Fc1ccc(cc1)C(OCC[NH+]1CC[NH+](CCCc2ccccc2)CC1)c1ccc(F)cc1</smiles> is A organic cation obtained by protonation of the two tertiary amino functions of vanoxerine. It is a conjugate acid of vanoxerine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CC(=C)C1CCC(C)(O)C(=O)C1</smiles> <smiles>CC(=C)C1CCC(C)(O)C(=O)C1</smiles> is A limonene monoterpenoid that consists of cyclohexanone bearing hydroxy and methyl substituents at position 2 as well as an isopropenyl substituent at position 5. It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as limonene monoterpenoid .


The molecule <smiles>[NH-][NH-]</smiles> <smiles>[NH-][NH-]</smiles> is hydrazine-1,2-diide. It is a conjugate acid of diazanetriide . It is also related to or classified as nitrogen hydride .


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> <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-4,16-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 .


The molecule <smiles>[H]C(=NNC(N)=S)C1=C(N)C=CC=N1</smiles> <smiles>[H]C(=NNC(N)=S)C1=C(N)C=CC=N1</smiles> is A thiosemicarbazone resulting from the formal condensation of the formyl group of 3-aminopicolinaldehyde with the non-thioacylated amino group of hydrazinecarbothioamide. It is a ribonucleotide reductase inhibitor that exhibits anti-cancer properties. It has the role of radiosensitizing agent . It has the role of antineoplastic agent . It has the role of iron chelator . It has the role of neuroprotective agent . It has the role of apoptosis inducer . It has the role of EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor . Its functional parent is 3-aminopicolinaldehyde . It is also related to or classified as thiosemicarbazone  . It is also related to or classified as aminopyridine .


The molecule <smiles>C(=N/NC(=O)C=1C=CN=CC1)\C2=C(O)C=CC=C2</smiles> <smiles>C(=N/NC(=O)C=1C=CN=CC1)\C2=C(O)C=CC=C2</smiles> is salinazid. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)NCCC1=CNC2=C1C=C(C=C2)O</smiles> is an N-acylserotonin obtained by formal condensation of the carboxy group of oleoic acid with the primary amino group of serotonin. It derives from an oleic acid.


The molecule <smiles>Cl.Cl.Fc1ccc(cc1)C(OCCN1CCN(CCCc2ccccc2)CC1)c1ccc(F)cc1</smiles> <smiles>Cl.Cl.Fc1ccc(cc1)C(OCCN1CCN(CCCc2ccccc2)CC1)c1ccc(F)cc1</smiles> is A hydrochloride salt that is obtained by reaction of vanoxerine with two equivalents of hydrogen chloride. Potent, competitive inhibitor of dopamine uptake (Ki = 1 nM for inhibition of striatal dopamine uptake). Has > 100-fold lower affinity for the noradrenalin and 5-HT uptake carriers. Also a potent sigma ligand (IC50 = 48 nM). Centrally active following systemic administration. It has the role of dopamine uptake inhibitor . It is also related to or classified as hydrochloride .


The molecule <smiles>O[C@H]1C[C@](CCC1)(C2=C(O)C=C(C(CCCCCCO)(C)C)C=C2)[H]</smiles> <smiles>O[C@H]1C[C@](CCC1)(C2=C(O)C=C(C(CCCCCCO)(C)C)C=C2)[H]</smiles> is (+/-)-CP 47,497-C7-Hydroxy metabolite.  It is also related to or classified as alkylbenzene  . It is also related to or classified as ring assembly .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(OC(=O)/C=C/C2=CC(O)=C(O)C=C2)[C@@H]1OC3=C(O)C(O)=C(C=C3)C(=O)/C=C/C4=CC(O)=C(OC)C=C4)COC(=O)C</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(OC(=O)/C=C/C2=CC(O)=C(O)C=C2)[C@@H]1OC3=C(O)C(O)=C(C=C3)C(=O)/C=C/C4=CC(O)=C(OC)C=C4)COC(=O)C</smiles> is Okanin 4-methyl ether 4'-O-(2''-O-caffeoyl-6''-O-acetylglucoside). 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> <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 bearing two hydroxy substituents at positions 4 and 16. Its functional parent is all-trans-retinoic acid . It is a conjugate acid of all-trans-4,16-dihydroxyretinoate . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as retinoid  . It is also related to or classified as dihydroxy monocarboxylic acid .


The molecule <smiles>C/C=C/C(N(C(CC)C(N(C)C)=O)CCC)=O</smiles> <smiles>C/C=C/C(N(C(CC)C(N(C)C)=O)CCC)=O</smiles> is cropropamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCC[N+](=O)[O-]</smiles> is a primary nitroalkane that is hexane substituted by a nitro group at position 1. It has a role as a human urinary metabolite. It derives from a hydride of a hexane.


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OP(=O)(O)O)CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl</smiles> is a steroid phosphate which is the 17-O-phospho derivative of estramustine. It is a steroid phosphate, a carbamate ester and an organochlorine compound. It derives from an estramustine. It is a conjugate acid of an estramustine phosphate(2-).


The molecule <smiles>NC(=O)C1=CN([C@H](O)CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> <smiles>NC(=O)C1=CN([C@H](O)CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is A tetrahydronicotinamide adenine dinucleotide obtained by formal stero- and regioselective hydration across the 2,3-double bond in the nicotinyl ring of NADPH, with the hydroxy group located at position 2, having (R)-configuration. Its functional parent is NADPH . It is a conjugate acid of (R)-NADPHX(4-) .  It is also related to or classified as hemiaminal  . It is also related to or classified as tetrahydronicotinamide adenine dinucleotide .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(=O)C(C(C)(C)C=C)=CC3=CC2OC)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(=O)C(C(C)(C)C=C)=CC3=CC2OC)CO</smiles> is 3-(1,1-Dimethylallyl)scopoletin 7-glucoside.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>C[C@H]1/C=C/C=C/CC/C=C/C=C/C=C/C=C/C(CC2C(C(C[C@](O2)(CC(C(CCC(CC(CC(CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O</smiles> is a polyene macrolide antibiotic; part of the nystatin complex produced by several Streptococcus species. It is a member of nystatins and a carboxylic acid.


The molecule <smiles>C1=NC2=NC=NC(=C2N1)C(=O)N</smiles> is an aromatic amide that is purine bearing a carboxamido substituent at position 6. It is a member of purines, an aromatic amide and a monocarboxylic acid amide.


The molecule <smiles>C1(C)(C)CCCC(=C1\C=C\C(=C\C=C\C(=C\C(=O)[O-])\C)\C)CO</smiles> <smiles>C1(C)(C)CCCC(=C1\C=C\C(=C\C=C\C(=C\C(=O)[O-])\C)\C)CO</smiles> is A retinoid anion that is the conjugate base of all-trans-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 , hydroxy monocarboxylic acid anion .


The molecule <smiles>OC[C@H]1OC(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](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(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](O)[C@@H](O)[C@@H]1O</smiles> is A UDP-sugar having D-glucose as the sugar component. It is a conjugate acid of UDP-D-glucose(2-) . It is also related to or classified as UDP-sugar  .


The molecule <smiles>CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34</smiles> is a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid and a terminal acetylenic compound. It has a role as a contraceptive drug, a progestin, a synthetic oral contraceptive and a female contraceptive drug. It derives from a norgestrel. It is an enantiomer of a dexonorgestrel.


The molecule <smiles>NC(=O)C1=CN([C@@H](O)CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> <smiles>NC(=O)C1=CN([C@@H](O)CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is A tetrahydronicotinamide adenine dinucleotide obtained by formal stereo- and regioselective hydration across the 2,3-double bond in the nicotinyl ring of NADPH, with the hydroxy group located at position 2, having (S)-configuration. Its functional parent is NADPH . It is a conjugate acid of (S)-NADPHX(4-) .  It is also related to or classified as hemiaminal  . It is also related to or classified as tetrahydronicotinamide adenine dinucleotide .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CCCC(=O)NCCOCCOCCOCCOCCOCCC(=O)NC(CCCCNC(=O)C3=CC=C(O3)[N+](=O)[O-])C(=O)N</smiles> is a furan having a nitro group at position 5 and a carboxamido group in turn bearing a long-chain multifunctional N-alkyl group at position 2. It is a C-nitro compound, a member of furans, a polyether, a member of indoles and a monocarboxylic acid amide.


The molecule <smiles>C1(C)(CO)CCCC(=C1\C=C\C(=C\C=C\C(=C\C(=O)[O-])\C)\C)C</smiles> <smiles>C1(C)(CO)CCCC(=C1\C=C\C(=C\C=C\C(=C\C(=O)[O-])\C)\C)C</smiles> is A retinoid anion that is the conjugate base of all-trans-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 , hydroxy monocarboxylic acid anion .


The molecule <smiles>[NH3+][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> <smiles>[NH3+][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 nucleotide-sugar oxoanion that is the conjugate base of UDP-alpha-D-glucosamine, arising from deprotonation of the diphosphate group and protonation of the amino group; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C=O)O</smiles> is a pentacyclic triterpenoid that is olean-12-ene substituted by hydroxy groups at positions 3 and 16, an oxo group at position 23 and a carboxy group at position 28 (the 3beta,16alpha stereoisomer). It has a role as an anti-inflammatory agent and a metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and an aldehyde. It derives from a hydride of an oleanane.


The molecule <smiles>COc1cc(COc2cc(N)c(Cl)cc2C(=O)CCC2CCN(CCNS(C)(=O)=O)CC2)cc(OC)c1</smiles> <smiles>COc1cc(COc2cc(N)c(Cl)cc2C(=O)CCC2CCN(CCNS(C)(=O)=O)CC2)cc(OC)c1</smiles> is an aromatic ether that is the 3,5-dimethoxybenzyl derivative of N-(2-{4-[3-(4-amino-5-chloro-2-hydroxyphenyl)-3-oxopropyl]piperidin-1-yl}ethyl)methanesulfonamide. A potent and selective 5-HT4 antagonist, with a pKi of 9.1 at 5-HT4 receptors in guinea pig striatal membranes and greater than 1000-fold selectivity over 5-HT1A, 2C, 3 and D1, D2, M1, M2, AT1, B1 and alpha1C receptors. The ketone group gives RS 39604 a relatively long half life; it is also orally active and so suitable for in vivo studies. It has the role of serotonergic antagonist .  It is also related to or classified as sulfonamide  . It is also related to or classified as piperidines , aromatic ether , aromatic ketone , monochlorobenzenes .


The molecule <smiles>S1C(NCC2=CC=CC=C2)=NC=C1C(O)=O</smiles> <smiles>S1C(NCC2=CC=CC=C2)=NC=C1C(O)=O</smiles> is 2-(benzylamino)-1,3-thiazole-5-carboxylic acid. It is also related to or classified as aromatic carboxylic acid , thiazoles .


The molecule <smiles>S(OC1=C(OC=2C(C1=O)=C(O)C=C(OC)C2)C3=CC=C(OC)C=C3)(O)(=O)=O</smiles> <smiles>S(OC1=C(OC=2C(C1=O)=C(O)C=C(OC)C2)C3=CC=C(OC)C=C3)(O)(=O)=O</smiles> is Kaempferol 7,4'-dimethyl ether 3-O-sulfate. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@H](CC1=CC(=C(C=C1)O)OC)[C@@H](C)CC2=CC(=C(C=C2)O)OC</smiles> is a lignan that is 2,3-dimethylbutane substituted by 2-methoxyphenol groups at positions 1 and 4 respectively. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan and a member of guaiacols.


The molecule <smiles>C1(C)(CO)CCCC(=C1\C=C\C(=C\C=C\C(=C\C(=O)O)\C)\C)C</smiles> <smiles>C1(C)(CO)CCCC(=C1\C=C\C(=C\C=C\C(=C\C(=O)O)\C)\C)C</smiles> is A retinoid that consists of all-trans-retinoic acid bearing an hydroxy substituent at position 16. Its functional parent is all-trans-retinoic acid . It is a conjugate acid of all-trans-16-hydroxyretinoate . It is also related to or classified as retinoid  . It is also related to or classified as hydroxy monocarboxylic acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCC(O)CCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCC(O)CCCCCCC</smiles> is A secondary fatty alcohol that is hexacosane substituted by a hydroxy group at position 8. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as hexacosanol .


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> <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-glucosamine as the amino-sugar component. It is a conjugate acid of UDP-alpha-D-glucosamine(1-) . It is also related to or classified as UDP-amino sugar .


The molecule <smiles>C=CCNC1=NC(=NC(=N1)N2CCN(CC2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)NCC=C</smiles> is a triamino-1,3,5-triazine compound having allylamino substituents at the 2- and 4-positions and a 4-(bis(p-fluorophenyl)methyl)-1-piperazinyl group at the 6-position. It has a role as a central nervous system stimulant. It is a triamino-1,3,5-triazine and a member of piperazines.


The molecule <smiles>[H+].COc1cc(COc2cc(N)c(Cl)cc2C(=O)CCC2CCN(CCNS(C)(=O)=O)CC2)cc(OC)c1</smiles> <smiles>[H+].COc1cc(COc2cc(N)c(Cl)cc2C(=O)CCC2CCN(CCNS(C)(=O)=O)CC2)cc(OC)c1</smiles> is an organic cation obtained by protonation of RS 39604. It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>O1C(C(=C([C@@H]1CO)[O-])O)=O</smiles> <smiles>O1C(C(=C([C@@H]1CO)[O-])O)=O</smiles> is an organic anion that is the conjugate base of dehydro-L-arabinono-1,4-lactone, arising from selective deprotonation of the 3-hydroxy group; major species at pH 7.3. It is also related to or classified as organic anion .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)O</smiles> is a FAHFA (fatty acid ester of a hydroxy fatty acid) obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 9-hydroxyoctadecanoic acid (9-hydroxystearic acid). It has a role as a human metabolite, a hypoglycemic agent and an anti-inflammatory agent. It is a FAHFA and a long-chain fatty acid. It derives from a hexadecanoic acid and an octadecanoic acid. It is a conjugate acid of a 9-PAHSA(1-).


The molecule <smiles>C1C(C(=C(C(C1)=O)C)\C=C\C(=C/C=C/C(=C/C(=O)O)/C)\C)(C)C</smiles> <smiles>C1C(C(=C(C(C1)=O)C)\C=C\C(=C/C=C/C(=C/C(=O)O)/C)\C)(C)C</smiles> is A retinoid that consists of 9-cis-retinoic acid bearing an oxo substituent at position 4 on the cyclohexenyl ring. It has the role of human xenobiotic metabolite . Its functional parent is 9-cis-retinoic acid . It is a conjugate acid of 9-cis-4-oxoretinoate . It is also related to or classified as retinoid  . It is also related to or classified as enone  .


The molecule <smiles>C1=CC=C(C(=C1F)CN2C=C(N=N2)C(=O)N)F</smiles> <smiles>C1=CC=C(C(=C1F)CN2C=C(N=N2)C(=O)N)F</smiles> is rufinamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>[C@H]([C@@H](C(=O)O)O)(C(=O)O)O</smiles> is the D-enantiomer of tartaric acid. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a D-tartrate(1-). It is an enantiomer of a L-tartaric acid.


The molecule <smiles>COc1cc(cc(C)c1C(C)=O)C(O)=O</smiles> <smiles>COc1cc(cc(C)c1C(C)=O)C(O)=O</smiles> is A methoxybenzoic acid having a single methoxy group at the 3-position together with acetyl and methyl substituents at the 4- and 5-positions respectively. Its functional parent is benzoic acid . It is a conjugate acid of macrophomate . It is also related to or classified as methoxybenzoic acid .


The molecule <smiles>C1[C@@H](N=C(S1)C2=NC3=C(S2)C=C(C=C3)O)C(=O)[O-]</smiles> is the conjugate base of Photinus luciferin; major species at pH 7.3. It is a conjugate base of a Photinus luciferin. It is an enantiomer of an ent-Photinus luciferin(1-).


The molecule <smiles>Cl.COc1cc(COc2cc(N)c(Cl)cc2C(=O)CCC2CCN(CCNS(C)(=O)=O)CC2)cc(OC)c1</smiles> <smiles>Cl.COc1cc(COc2cc(N)c(Cl)cc2C(=O)CCC2CCN(CCNS(C)(=O)=O)CC2)cc(OC)c1</smiles> is A hydrochloride salt obtained by mixing equimolar amounts of RS 39604 with hydrochloric acid. A potent and selective 5-HT4 antagonist, with a pKi of 9.1 at 5-HT4 receptors in guinea pig striatal membranes and greater than 1000-fold selectivity over 5-HT1A, 2C, 3 and D1, D2, M1, M2, AT1, B1 and alpha1C receptors. The ketone group gives RS 39604 a relatively long half life; it is also orally active and so suitable for in vivo studies. It has the role of serotonergic antagonist . It is also related to or classified as hydrochloride .


The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@@]1([C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(C=O)[C@]3([H])CC[C@@]12C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@@]12CC(C)(C)CC[C@@]1([C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(C=O)[C@]3([H])CC[C@@]12C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A beta-D-glucoside that is quillaic acid in which the carboxy group at position 28 is substituted by a beta-D-glucopyranoside group. It has the role of plant metabolite . Its functional parent is quillaic acid . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as triterpenoid saponin , monosaccharide derivative .


The molecule <smiles>C[C@@H](O)COC1=CN2N=CN=C(OC3=C(F)C4=C(NC(C)=C4)C=C3)C2=C1C</smiles> <smiles>C[C@@H](O)COC1=CN2N=CN=C(OC3=C(F)C4=C(NC(C)=C4)C=C3)C2=C1C</smiles> is A secondary alcohol resulting from the hydrolysis of the carboxylic ester group of brivanib alaninate. It is a dual VEGFR-2/FGFR-1 kinase inhibitor whose alanine prodrug, brivanib alaninate is currently under development as an oral agent for the treatment of cancer. It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It has the role of drug metabolite . It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It has the role of fibroblast growth factor receptor antagonist . It has the role of apoptosis inducer .   It is also related to or classified as secondary alcohol  . It is also related to or classified as fluoroindole , aromatic ether , diether , pyrrolotriazine .


The molecule <smiles>C1=CC(=CC(=C1)S(=O)(=O)O)NC2=NC(=NC(=N2)N)Cl</smiles> is a diamino-1,3,5-triazine with the amino groups situated at C-2 and C-4 and with a chloro group at C-6; the amino group at C-4 is substituted with a 2-sulfophenyl group. It is a diamino-1,3,5-triazine and an arenesulfonic acid. It is a conjugate acid of a 2-amino-6-chloro-4-(3-sulfonatoanilino)-1,3,5-triazine.


The molecule <smiles>C1C(C(=C(C(C1)=O)C)\C=C\C(=C/C=C/C(=C/C(=O)[O-])/C)\C)(C)C</smiles> <smiles>C1C(C(=C(C(C1)=O)C)\C=C\C(=C/C=C/C(=C/C(=O)[O-])/C)\C)(C)C</smiles> is A retinoid anion that is the conjugate base of 9-cis-4-oxoretinoic 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 .


The molecule <smiles>OC1=C2C(=C(C=C1Br)C)C=CC=N2</smiles> <smiles>OC1=C2C(=C(C=C1Br)C)C=CC=N2</smiles> is tilbroquinol. It is also related to or classified as organohalogen compound  . It is also related to or classified as quinolines .


The molecule <smiles>CC[C@H](C(=O)[O-])C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxy groups of (2R)-ethylmalonyl-CoA; major species at pH 7.3. It is a carboxylic acid anion and an omega-carboxyacyl-CoA(5-). It is a conjugate base of a (R)-ethylmalonyl-CoA.


The molecule <smiles>O1C(C(=C([C@@H]1CO)O)O)=O</smiles> <smiles>O1C(C(=C([C@@H]1CO)O)O)=O</smiles> is A gamma-lactone that is 5-(hydroxymethyl)furan-2(5H)-one substituted at positions 3 and 4 by hydroxy groups (the 5S-stereoisomer). It is a conjugate acid of dehydro-L-arabinono-1,4-lactone(1-) . It is also related to or classified as gamma-lactone  .


The molecule <smiles>NC[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)C12CC3CC(CC(C3)C1)C2</smiles> <smiles>NC[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)C12CC3CC(CC(C3)C1)C2</smiles> is an isochromene that is 3,4-dihydroisochromene-5,6-diol bearing additional aminomethyl and 1-adamantyl substituents at positions 1 and 3 respectively (the 1R,3S-diastereomer). Potent and selective dopamine D1-like receptor agonist (pEC50 values are 8.97 and < 5 for D1-like and D2-like receptors respectively). Displays anti-Parkinsonian activity following oral administration in vivo. It has the role of antiparkinson drug . It has the role of dopamine agonist . It is also related to or classified as catechols  . It is also related to or classified as isochromenes , primary amino compound , adamantanes .


The molecule <smiles>CC(=CCC/C(=C/C(=O)[O-])/C)C</smiles> is an unsaturated fatty acid anion that is the conjugate base of geranic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a geranic acid.


The molecule <smiles>[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(OC)ccc5C[C@H]1[NH+](C)CC[C@@]23c45</smiles> <smiles>[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(OC)ccc5C[C@H]1[NH+](C)CC[C@@]23c45</smiles> is the conjugate acid of codeine arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of codeine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CC[C@@H](C1=NC2=C(C(=CC=C2)F)C(=O)N1C3=CC=CC=C3)NC4=NC=NC5=C4NC=N5</smiles> is a member of the class of quinazolines that is 5-fluoro-3-phenylquinazolin-4-one in which the hydrogen at position 2 is replaced by a (1S)-1-(3H-purin-6-ylamino)propyl group. used for for the treatment of refractory indolent non-Hodgkin's lymphoma and relapsed chronic lymphocytic leukemia. It has a role as an antineoplastic agent, an apoptosis inducer and an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is a member of purines, an organofluorine compound, a member of quinazolines, an aromatic amine and a secondary amino compound.


The molecule <smiles>C1C(C(=C(C(C1)O)C)/C=C/C(=C\C=C\C(=C\C(=O)[O-])\C)/C)(C)C</smiles> <smiles>C1C(C(=C(C(C1)O)C)/C=C/C(=C\C=C\C(=C\C(=O)[O-])\C)/C)(C)C</smiles> is A retinoid anion that is the conjugate base of 9-cis-4-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 , hydroxy monocarboxylic acid anion .


The molecule <smiles>C(C(C(F)(F)F)(F)F)(C(F)(F)F)(F)F</smiles> <smiles>C(C(C(F)(F)F)(F)F)(C(F)(F)F)(F)F</smiles> is A fluorocarbon that is butane in which all of the hydrogens have been replaced by fluorines. Microbubbles of preflubutane are used in the ultrasound contrast agent BR14. It has the role of ultrasound contrast agent .  It is also related to or classified as fluoroalkane  . It is also related to or classified as fluorocarbon  . It is also related to or classified as gas molecular entity .


The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\C=C/C(C/C=C\\C/C=C\\CCC(=O)O)OO)OO</smiles> is a docosanoid that is (4Z,7Z,11Z,13Z,15E,19Z)-docosahexaenoic acid carrying two hydroperoxy substituents at positions 10 and 17. It has a role as a human xenobiotic metabolite. It is a hydroperoxy fatty acid, a lipid hydroperoxide, a docosanoid and a long-chain fatty acid. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate base of a (4Z,7Z,11Z,13Z,15E,17S,19Z)-10,17-bis(hydroperoxy)docosahexaenoate.


The molecule <smiles>[NH3+]C[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)C12CC3CC(CC(C3)C1)C2</smiles> <smiles>[NH3+]C[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)C12CC3CC(CC(C3)C1)C2</smiles> is an organic cation that is the conjugate acid of (1R,3S)-3-(adamantan-1-yl)-1-(aminomethyl)-3,4-dihydroisochromene-5,6-diol, arising from protonation of the primary amino function. It is a conjugate acid of (1R,3S)-3-(adamantan-1-yl)-1-(aminomethyl)-3,4-dihydroisochromene-5,6-diol . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C=12N3C(=CC4=NC(=CC=5N(C=6C(=C7N=C(C1)[C@H]([C@@H]7CCC([O-])=O)C)[C@H](C(C6C5C)=O)C(=O)OC)[Mg]3)C(=C4C=O)CC)C(=C2C)C=C</smiles> <smiles>C=12N3C(=CC4=NC(=CC=5N(C=6C(=C7N=C(C1)[C@H]([C@@H]7CCC([O-])=O)C)[C@H](C(C6C5C)=O)C(=O)OC)[Mg]3)C(=C4C=O)CC)C(=C2C)C=C</smiles> is A cyclic tetrapyrrole anion that is the conjugate base of chlorophyllide b, arising from deprotonation of the carboxy group. It is a conjugate acid of chlorophyllide b(2-) . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as cyclic tetrapyrrole anion .


The molecule <smiles>Br[Br+]</smiles> <smiles>Br[Br+]</smiles> is dibromine(.1+). It is also related to or classified as inorganic radical cation , diatomic bromine .


The molecule <smiles>O1[C@H](C([O-])=O)[C@H]([C@H](O)[C@H]([C@@H]1O[C@@H]2C[C@H](N(C)C2=O)C=3C=NC=CC3)O)O</smiles> <smiles>O1[C@H](C([O-])=O)[C@H]([C@H](O)[C@H]([C@@H]1O[C@@H]2C[C@H](N(C)C2=O)C=3C=NC=CC3)O)O</smiles> is A carbohydrate acid derivative anion that is the conjugate base of trans-3-hydroxycotinine beta-D-glucuronide, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H](OCC=2C=CC=CC2)OC1)O)O)O[C@H]3[C@@H]([C@H]([C@@H](O)[C@H](O3)CO)O)O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@H](OCC=2C=CC=CC2)OC1)O)O)O[C@H]3[C@@H]([C@H]([C@@H](O)[C@H](O3)CO)O)O</smiles> is A glycosylxylose derivative that is beta-D-Gal-(1->4)-beta-D-Xyl in which the anomeric hydroxy hydrogen has been replaced by a benzyl group. It is also related to or classified as glycoside  . It is also related to or classified as glycosylxylose derivative .


The molecule <smiles>O=C(N[C@H](C(NCCC(O)=O)=O)CCCCN)CNC=1C=CC(=CC1[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>O=C(N[C@H](C(NCCC(O)=O)=O)CCCCN)CNC=1C=CC(=CC1[N+]([O-])=O)[N+]([O-])=O</smiles> is A tripeptide comprising in sequence glycyl, lysyl and beta-alanyl residues, to the nitrogen of the glycyl residue of which is linked a 2,4-dinitrophenyl moiety. It has the role of peptide probe . It is also related to or classified as tripeptide  .


The molecule <smiles>[H]N([H])[N--]</smiles> <smiles>[H]N([H])[N--]</smiles> is hydrazine-1,1-diide. It is a conjugate acid of diazanetriide . It is also related to or classified as nitrogen hydride .


The molecule <smiles>N(C(C)=O)C1=CC=C(C=C1)C=NNC(N)=S</smiles> <smiles>N(C(C)=O)C1=CC=C(C=C1)C=NNC(N)=S</smiles> is thioacetazone. It is also related to or classified as anilide  . It is also related to or classified as acetamides .


The molecule <smiles>CN1C2=NC=NC3=C2C(=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)C(=N1)N</smiles> is a nucleoside analogue in which the nucleobase portion is a 1,4,5,6,8-pentaazaacenaphthylene ring system substituted with an amino group at position 3, and a methyl group at position 5 and is bound to the beta-D-ribofuranosyl moiety by an N(1)-glycosidic linkage. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor.


The molecule <smiles>Cl.NC[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)C12CC3CC(CC(C3)C1)C2</smiles> <smiles>Cl.NC[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)C12CC3CC(CC(C3)C1)C2</smiles> is A hydrochloride salt obtained by mixing equimolar amounts of (1R,3S)-3-(adamantan-1-yl)-1-(aminomethyl)-3,4-dihydroisochromene-5,6-diol with hydrochloric acid. Potent and selective dopamine D1-like receptor agonist (pEC50 values are 8.97 and < 5 for D1-like and D2-like receptors respectively). Displays anti-Parkinsonian activity following oral administration in vivo. It has the role of antiparkinson drug . It has the role of dopamine agonist . It is also related to or classified as hydrochloride .


The molecule <smiles>C1Cc2nc1cc1ccc(cc3ccc(cc4cc5CCc2c5[nH]4)n3)[nH]1</smiles> <smiles>C1Cc2nc1cc1ccc(cc3ccc(cc4cc5CCc2c5[nH]4)n3)[nH]1</smiles> is A cyclic tetrapyrrole that consists of porphyrin that has a cyclopentane ring fused to one of the pyrrole rings and the adjacent methine group. The parent of the class of phorbines. It is also related to or classified as phorbines .


The molecule <smiles>O1[C@](C(OC(=O)C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)C1CO)(C3=C(O)C4=C(OC(=CC4=O)C5=CC(O)=C(O[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO)C=C5)C=C3O)[H]</smiles> <smiles>O1[C@](C(OC(=O)C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)C1CO)(C3=C(O)C4=C(OC(=CC4=O)C5=CC(O)=C(O[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO)C=C5)C=C3O)[H]</smiles> is Isorientin 4'-O-glucoside 2''-O-p-hydroxybenzoagte. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H]C(CCC)=C([H])CCC(C)=O</smiles> <smiles>[H]C(CCC)=C([H])CCC(C)=O</smiles> is A methyl ketone that is nonan-2-one carrying a double bond at position 5. It has the role of mammalian metabolite . It is also related to or classified as methyl ketone , olefinic compound .


The molecule <smiles>C=1C=C(C=CC1C(C(=O)O)C)CC(O)(C)C</smiles> <smiles>C=1C=C(C=CC1C(C(=O)O)C)CC(O)(C)C</smiles> is A hydroxy monocarboxylic acid that is ibuprofen in which the methine proton on the isobutyl group has been replaced by a hydroxy group. It has the role of drug metabolite . It is also related to or classified as tertiary alcohol  . It is also related to or classified as hydroxy monocarboxylic acid .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)COS(=O)(=O)O)O)NC(=O)C)CO)O)O</smiles> is a linear amino trisaccharide comprising N-acetyl-alpha-neuraminic acid, beta-D-galactose and N-acetyl-6-O-sulfo-alpha-D-galactosamine residues linked sequentially (2->3) and (1->3). It has a role as an epitope. It is an amino trisaccharide, a galactosamine oligosaccharide and an oligosaccharide sulfate.


The molecule <smiles>O=C(NCCC(=O)O)[C@@H](N(C1=CC=C(C=2C1=NON2)[N+]([O-])=O)C)CC(=O)O</smiles> <smiles>O=C(NCCC(=O)O)[C@@H](N(C1=CC=C(C=2C1=NON2)[N+]([O-])=O)C)CC(=O)O</smiles> is A dipeptide comprising in sequence alpha-aspartyl and beta-alanyl residues, to the nitrogen of the aspartyl residue of which are linked both a methyl group and a 7-nitro-2,1,3-benzoxadiazol-4-yl moiety. It has the role of peptide probe . It is also related to or classified as dipeptide  .


The molecule <smiles>N(C(CC(N(CC)CC)C)=O)C1=CC=CC=C1</smiles> <smiles>N(C(CC(N(CC)CC)C)=O)C1=CC=CC=C1</smiles> is octacaine. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@@]3([C@H](CC[C@@]4([C@@H]3CC=C([C@H]4C[C@@H]([C@@H](C(=O)O)N)OC)C)C)C([C@@H]2O)(C)C)C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)C)OC(=O)C6=CC(=CC=C6)O</smiles> is a diterpenoid antibiotic isolated from the culture broth of Nocardia brasiliensis IFM0406. It exhibits antitumour and strong immunosuppressive activity. It has a role as an antimicrobial agent, an antineoplastic agent, an immunosuppressive agent and a bacterial metabolite. It is a diterpenoid, a carbotricyclic compound, a benzoate ester, a N-acetyl-D-glucosaminide, a member of phenols and a non-proteinogenic alpha-amino acid.


The molecule <smiles>NC(=O)C1=CN([C@H](O)CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> <smiles>NC(=O)C1=CN([C@H](O)CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is A quadruply-charged nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of (R)-NADPHX; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>[C@]1(C(N=C(N1)C2=C(C=CC=N2)C(=O)[O-])=O)(C)C(C)C</smiles> <smiles>[C@]1(C(N=C(N1)C2=C(C=CC=N2)C(=O)[O-])=O)(C)C(C)C</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (R)-imazapyr. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>O=CCC[NH2+]CCCC[NH3+]</smiles> <smiles>O=CCC[NH2+]CCCC[NH3+]</smiles> is major microspecies at pH 7.3. It is a conjugate acid of 3-[(4-aminobutyl)amino]propanal . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>O1C[C@H]([C@@](CO)(C)O)OP1([O-])=O</smiles> <smiles>O1C[C@H]([C@@](CO)(C)O)OP1([O-])=O</smiles> is an organic anion that is the conjugate base of 2-C-methyl-D-erythritol 3,4-cyclophosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O</smiles> is 7-Hydroxyisoflavone with additional hydroxy groups at positions 5 and 4'. It is a phytoestrogenic isoflavone with antioxidant properties. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, a phytoestrogen and a plant metabolite. It is a conjugate acid of a genistein(1-).


The molecule <smiles>O=C(N[C@H](C(NCCC(O)=O)=O)CCCCN)[C@@H](N(C1=CC=C(C=2C1=NON2)[N+]([O-])=O)C)CC(=O)O</smiles> <smiles>O=C(N[C@H](C(NCCC(O)=O)=O)CCCCN)[C@@H](N(C1=CC=C(C=2C1=NON2)[N+]([O-])=O)C)CC(=O)O</smiles> is A tripeptide comprising in sequence alpha-aspartyl, lysyl residue and beta-alanyl residues, to the nitrogen of the aspartyl residue of which are linked both a methyl group and a 7-nitro-2,1,3-benzoxadiazol-4-yl moiety. It has the role of peptide probe . It is also related to or classified as tripeptide  .


The molecule <smiles>[H][C@]12CC[C@]([H])([C@H]([C@@H](O)C1)C(O)=O)N2C</smiles> <smiles>[H][C@]12CC[C@]([H])([C@H]([C@@H](O)C1)C(O)=O)N2C</smiles> is A tropane alkaloid that consists of tropane bearing carboxy and hydroxy substituents at positions 2 and 3 respectively and having (1R,2R,3S,5S)-configuration. It is both a metabolite of and a precursor to cocaine. It has the role of metabolite . It has the role of mouse metabolite . It is also related to or classified as tropane alkaloid , 2-hydroxy monocarboxylic acid .


The molecule <smiles>N1CCCC[C@@]1([C@H](OC(=O)C)C=2C=CC=CC2)[H]</smiles> <smiles>N1CCCC[C@@]1([C@H](OC(=O)C)C=2C=CC=CC2)[H]</smiles> is levofacetoperane. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>C(CC(=O)N)[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-glutamine; major species at pH 7.3. It has a role as a metabolite. It is an amino acid zwitterion and a polar amino acid zwitterion. It is a tautomer of a L-glutamine.


The molecule <smiles>OCC1OC(CC1O)N1C=C(C#C)C(=O)NC1=O</smiles> <smiles>OCC1OC(CC1O)N1C=C(C#C)C(=O)NC1=O</smiles> is A pyrimidine 2'-deoxyribonucleoside having eniluracil as the nucleobase. Its functional parent is eniluracil . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside .


The molecule <smiles>NC(=O)C1=CN([C@@H](O)CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> <smiles>NC(=O)C1=CN([C@@H](O)CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is A quadruply-charged nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of (S)-NADPHX; major species at pH 7.3. Its functional parent is NADPH(4-) . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>C=1C=C(C=CC1C(C(=O)[O-])C)CC(O)(C)C</smiles> <smiles>C=1C=C(C=CC1C(C(=O)[O-])C)CC(O)(C)C</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 2-hydroxyibuprofen, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>Oc1ccc(cc1O)-c1oc2c(O)c(O)cc(O)c2c(=O)c1[O-]</smiles> <smiles>Oc1ccc(cc1O)-c1oc2c(O)c(O)cc(O)c2c(=O)c1[O-]</smiles> is the conjugate base of gossypetin arising from selective deprotonation of the hydroxy group at the 3-position; major species at pH 7.3. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>C1(=C(C(OC1)=O)C(CCCCC(C)C)=O)COP(O)(=O)O</smiles> <smiles>C1(=C(C(OC1)=O)C(CCCCC(C)C)=O)COP(O)(=O)O</smiles> is A butenolide that is (5-oxo-2,5-dihydrofuran-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 [4-(6-methylheptanoyl)-5-oxo-2,5-dihydrofuran-3-yl]methyl phosphate(2-) .  It is also related to or classified as butenolide  . It is also related to or classified as enone  . It is also related to or classified as monoalkyl phosphate .


The molecule <smiles>C(CN1CCCC1)OC1=C2COC\C=C\COCC3=CC=CC(=C3)C3=CC=NC(NC(C=C1)=C2)=N3</smiles> <smiles>C(CN1CCCC1)OC1=C2COC\C=C\COCC3=CC=CC(=C3)C3=CC=NC(NC(C=C1)=C2)=N3</smiles> is an azamacrocycle with formula C28H32N4O3. It is a Janus kinase inhibitor and its citrate salt is approved for the treatment of intermediate or high risk, primary or secondary myelofibrosis. It has the role of antineoplastic agent . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor . It is also related to or classified as benzenes , cyclic ether , pyrrolidines , azamacrocycle .


The molecule <smiles>C([C@@H](C(CO)(C)C)O)(NCCCC(O)=O)=O</smiles> <smiles>C([C@@H](C(CO)(C)C)O)(NCCCC(O)=O)=O</smiles> is hopantenic acid. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)NC(=O)C)O[C@H]5[C@H]([C@H](O[C@@H]([C@@H]5O)O)CO)O)CO)NC(=O)C)O)O)O</smiles> is a branched amino pentasaccharide consisting of an alpha-D-Gal residue at the reducing end having an alpha-L-Fuc-(1->3)-beta-D-GalNAc-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc moiety attached at the 3-position. It has a role as an epitope.


The molecule <smiles>COc1cc(cc(C)c1C(C)=O)C([O-])=O</smiles> <smiles>COc1cc(cc(C)c1C(C)=O)C([O-])=O</smiles> is A methoxybenzoate having a single methoxy group at the 3-position together with acetyl and methyl substituents at the 4- and 5-positions respectively. Its functional parent is benzoate . It is also related to or classified as methoxybenzoate .


The molecule <smiles>CCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]cn1)C(C)O)C(C)O)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O</smiles> <smiles>CCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]cn1)C(C)O)C(C)O)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O</smiles> is A bioactive polypeptide of 39 amino acid residues isolated from the saliva of the Gila monster (Heloderma suspectum). High-affinity glucagon-like peptide 1 (GLP-1) receptor agonist (Kd = 136 pM); potently induces cAMP formation without stimulating amylase release in pancreatic acini; potentiates glucose-induced insulin secretion in isolated rat islets; protects against glutamate-induced neurotoxicity. A synthetic version is called exenatide. It has the role of hypoglycemic agent . It has the role of incretin mimetic . It has the role of glucagon-like peptide-1 receptor agonist . It is also related to or classified as polypeptide  .


The molecule <smiles>CSC[C@@H]1[C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@@H](O3)O[C@H]4[C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@H](O5)OC[C@@H]6[C@H]([C@@H](C(O6)O)O)O)O)O[C@@H]7[C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@H]([C@@H]([C@H](O8)CO)O)O)CO)O)O)O)CO)O)O</smiles> is a branched octasaccharide derivative comprising one 5-deoxy-5-(methylsulfanyl)xylofuranose, one mannopyranose and six D-arabinofuranose units, in an assembly consisting of two of the arabinose residues linked alpha(1->5), with beta-arabinosyl-(1->2)-alpha-arabinosyl and 5-deoxy-5-(methylsulfanyl)-beta-xylofuranosyl-(1->4)-alpha-mannosyl-(1->5)-beta-arabinosyl-(1->2)-alpha-arabinosyl units linked to respectively the 3- and 5-positions of the arabinose residue distal from the reducing-end residue.


The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@@]1([C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(C=O)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> <smiles>[H][C@@]12CC(C)(C)CC[C@@]1([C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(C=O)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is A pentacyclic triterpenoid that is olean-12-ene substituted by hydroxy groups at positions 3 and 16, an oxo group at position 23 and a carboxy group at position 28 (the 3beta,16alpha stereoisomer). It has the role of metabolite . It has the role of anti-inflammatory agent . It is a conjugate acid of quillate . It is also related to or classified as aldehyde  . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCC23CC4CC(C2)CC(C4)C3)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having a 4-O-(2-adamantylethyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.


The molecule <smiles>O=C(N[C@H](C(N[C@H](C(NCCC(=O)O)=O)CCCCNC(CCCCC1SCC2C1NC(N2)=O)=O)=O)CCCCN)[C@@H](N(C3=CC=C(C=4C3=NON4)[N+]([O-])=O)C)CC(=O)O</smiles> <smiles>O=C(N[C@H](C(N[C@H](C(NCCC(=O)O)=O)CCCCNC(CCCCC1SCC2C1NC(N2)=O)=O)=O)CCCCN)[C@@H](N(C3=CC=C(C=4C3=NON4)[N+]([O-])=O)C)CC(=O)O</smiles> is A tetrapeptide comprising in sequence an alpha-aspartyl residue, two lysyl residues and a beta-alanyl residue, to the nitrogen of the aspartyl residue of which are linked both a methyl group and a 7-nitro-2,1,3-benzoxadiazol-4-yl moiety, while the epsilon nitrogen of the lysyl(II) residue carries a biotin moiety. It is used a peptide probe, with the biotin moiety finding application in immunoassays. It has the role of peptide probe . It has the role of peptide allergen . It is also related to or classified as tetrapeptide  .


The molecule <smiles>Cl.CNCC[C@H](Oc1cccc2ccccc12)c1cccs1</smiles> <smiles>Cl.CNCC[C@H](Oc1cccc2ccccc12)c1cccs1</smiles> is A duloxetine hydrochloride in which the duloxetine moiety has S configuration. It has the role of antidepressant . It is also related to or classified as duloxetine hydrochloride  .


The molecule <smiles>C(NNCS(=O)(=O)O)(=O)C=1C=CN=CC1</smiles> <smiles>C(NNCS(=O)(=O)O)(=O)C=1C=CN=CC1</smiles> is methaniazide. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)COP(=O)(O)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)COP(=O)(O)O)O)O)O)O)O</smiles> is an oligosaccharide phosphate consisting of a linear chain of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked (1->4), to the mannose residue of which are also linked (1->3) and (1->6) respectively a 6-O-phosphono-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl disaccharide unit and an alpha-D-mannosyl-(1->3)-[6-O-phosphono-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl branched tetrasaccharide unit. It is an oligosaccharide phosphate, a glucosamine oligosaccharide and an amino nonasaccharide.


The molecule <smiles>CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(O)=O)C(O)=O</smiles> <smiles>CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(O)=O)C(O)=O</smiles> is A fumonisin that is (2S,3S,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,14,15-triol in which the hydroxy groups at positions 14 and 15 have each been esterified by condensation with the 1-carboxy group of 3-carboxyglutaric acid (giving a 3-carboxyglutarate ester group with R configuration in each case). It has the role of carcinogenic agent . It has the role of Aspergillus metabolite . It is also related to or classified as diol  . It is also related to or classified as fumonisin  .  It is also related to or classified as diester  . It is also related to or classified as primary amino compound .


The molecule <smiles>OS(=O)(=O)c1cccc2cccc(Nc3ccccc3)c12</smiles> <smiles>OS(=O)(=O)c1cccc2cccc(Nc3ccccc3)c12</smiles> is A naphthalenesulfonic acid that is naphthalene-1-sulfonic acid substituted by a phenylamino group at position 8. It has the role of fluorescent probe . It is also related to or classified as naphthalenesulfonic acid , aminonaphthalene .


The molecule <smiles>CCOC(=O)c1cnn(c1C(F)(F)F)-c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1</smiles> <smiles>CCOC(=O)c1cnn(c1C(F)(F)F)-c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1</smiles> is the ethyl ester of 1-[4-(4-chlorobenzenesulfonamido)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid. It is also related to or classified as ethyl ester  .  It is also related to or classified as sulfonamide  . It is also related to or classified as organofluorine compound  . It is also related to or classified as pyrazoles , monochlorobenzenes .


The molecule <smiles>[H][C@@]12N[C@@H](C[C@]1(C\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1ccccc1N2)C(O)=O</smiles> <smiles>[H][C@@]12N[C@@H](C[C@]1(C\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1ccccc1N2)C(O)=O</smiles> is A cyclo-L-tryptophan derivative having a farnesyl group attached at the 3a-position. It is also related to or classified as monocarboxylic acid .


The molecule <smiles>[C@@]1(C(N=C(N1)C2=C(C=CC=N2)C(=O)[O-])=O)(C)C(C)C</smiles> <smiles>[C@@]1(C(N=C(N1)C2=C(C=CC=N2)C(=O)[O-])=O)(C)C(C)C</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (S)-imazapyr. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>N1[C@H](C(S[C@]1([H])CNC(CC2=CC=CC=C2)=O)(C)C)C(O)=O</smiles> <smiles>N1[C@H](C(S[C@]1([H])CNC(CC2=CC=CC=C2)=O)(C)C)C(O)=O</smiles> is A thiazolidinemonocarboxylic acid resulting from nucleophilic cleavage of the beta-lactam ring of benzylpenicillin. It has the role of epitope . Its functional parent is benzylpenicillin . It is also related to or classified as thiazolidinemonocarboxylic acid .


The molecule <smiles>C(=N\NC(=O)C=1C=CN=CC1)(\C)/C2=CC=CO2</smiles> <smiles>C(=N\NC(=O)C=1C=CN=CC1)(\C)/C2=CC=CO2</smiles> is furonazide. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .


The molecule <smiles>C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=C(C=C(C=C4O)O)C5=CC(=CC=C5)O</smiles> is a secoiridoid glycoside that consists of (4aS,5R,6R)-5-ethenyl-6-hydroxy-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-1-one having a 2-O-[(3,3',5-trihydroxybiphenyl-2-yl)carbonyl]-beta-D-glucopyranosyl group attached at position 6 via a glycosidic linkage. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a metabolite. It is a secoiridoid glycoside and a monosaccharide derivative.


The molecule <smiles>CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CCOC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)CC1)NC(=O)c1ccccc1</smiles> <smiles>CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CCOC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)CC1)NC(=O)c1ccccc1</smiles> is A carboxylic ester obtained by formal condensation of the carboxy group of indometacin with the hydroxy group of 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl N(2)-benzoyl-N,N-dipropyl-alpha-glutaminate. Used (as its dimaleate salt) to control pain and inflammation associated with musculoskeletal and joint disorders. Following oral administration, it is metabolised to indometacin and proglumide, a drug with antisecretory effects that helps prevent injury to the stomach lining. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of antipyretic . It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor . It has the role of lipoxygenase inhibitor . It has the role of prodrug . Its functional parent is proglumide . Its functional parent is indometacin .  It is also related to or classified as carboxylic ester  . It is also related to or classified as benzamides , aromatic ether , N-alkylpiperazine , N-acylindole , monochlorobenzenes .


The molecule <smiles>C(=O)([C@@H](N)C)N[C@H](C(=O)O)CCCNC(=N)N</smiles> <smiles>C(=O)([C@@H](N)C)N[C@H](C(=O)O)CCCNC(=N)N</smiles> is Ala-Arg. Its functional parent is L-arginine . Its functional parent is L-alanine . It is also related to or classified as dipeptide  .


The molecule <smiles>C[C@H]1[C@@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9O)O)[C@H](NC(=O)[C@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)CO)O)O)(C)N)O</smiles> is a glyopeptide that is vancomycin in which the terminal vancosamine of the disaccharide moiety is replaced by 4-epi-vancosamine. It is a glycopeptide and a disaccharide derivative.


The molecule <smiles>C[NH+]1CCC2(CC1)COc1cc3CCN(C(=O)c4ccc(cc4)-c4ccc(cc4C)-c4noc(C)n4)c3cc21</smiles> <smiles>C[NH+]1CCC2(CC1)COc1cc3CCN(C(=O)c4ccc(cc4)-c4ccc(cc4C)-c4noc(C)n4)c3cc21</smiles> is an organic cation that is the conjugate acid of SB 224289, arising from protonation of the tertiary amino function. It is a conjugate acid of SB 224289 . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>O1C[C@H]([C@@](CO)(C)O)OP1(O)=O</smiles> <smiles>O1C[C@H]([C@@](CO)(C)O)OP1(O)=O</smiles> is 2-C-methyl-D-erythritol 3,4-cyclophosphate. It is a conjugate acid of 2-C-methyl-D-erythritol 3,4-cyclophosphate(1-) . It is also related to or classified as tetritol phosphate .


The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a phosphatidylethanolamine 32:2 obtained by transfer of a proton from the amino to the phosphate group of 1,2-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphoethanolamine. It is an organic molecular entity and a phosphatidylethanolamine 32:2. It is a tautomer of a 1,2-di-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>O=CCCNCCCCN</smiles> <smiles>O=CCCNCCCCN</smiles> is the N-(4-aminobutyl) derivative of 3-aminopropanal. It is also related to or classified as primary aliphatic amine  . It is also related to or classified as secondary aliphatic amine  . It is also related to or classified as alpha-CH2-containing aldehyde  .


The molecule <smiles>C1[C@]2([C@](/C(=C/C=C/3\C([C@H](C[C@@H](C3)O)O)=C)/CC1)(CC[C@@]2([C@@H](CC#CC(C(F)(F)F)(C(F)(F)F)O)CCCC(C([2H])([2H])[2H])(C([2H])([2H])[2H])O)[H])[H])C</smiles> <smiles>C1[C@]2([C@](/C(=C/C=C/3\C([C@H](C[C@@H](C3)O)O)=C)/CC1)(CC[C@@]2([C@@H](CC#CC(C(F)(F)F)(C(F)(F)F)O)CCCC(C([2H])([2H])[2H])(C([2H])([2H])[2H])O)[H])[H])C</smiles> is A hydroxycalciol that is a synthetic fluorinated and deuterated analogue of vitamin D3 which exhibits vitamin D receptor superagonist and anti-cancer activity. It has the role of vitamin D receptor agonist . It has the role of antineoplastic agent .  It is also related to or classified as organofluorine compound  . It is also related to or classified as hydroxycalciol  . It is also related to or classified as tetrol , D3 vitamins , deuterated compound .


The molecule <smiles>O[C@@H]1CO[C@@H](Oc2cc(O)c3C[C@H](O)[C@H](Oc3c2)c2ccc(O)c(O)c2)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1CO[C@@H](Oc2cc(O)c3C[C@H](O)[C@H](Oc3c2)c2ccc(O)c(O)c2)[C@H](O)[C@H]1O</smiles> is A monosaccharide derivative that is (+)-catechin substituted by a beta-D-xylopyranosyl moiety at position 7 via a glycosidic linkage. Its functional parent is (+)-catechin . It is also related to or classified as beta-D-xyloside  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>C(CNC)(O)C1=CC(OC)=C(C(=C1)OC)O</smiles> <smiles>C(CNC)(O)C1=CC(OC)=C(C(=C1)OC)O</smiles> is dimetofrine. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C1[C@H](NC2=CC(=O)C(=O)C=C21)C(=O)O</smiles> is the L-enantiomer of dopachrome. It has a role as a mouse metabolite. It is a conjugate acid of a L-dopachromate. It is an enantiomer of a D-dopachrome.


The molecule <smiles>O=C(N(C=1C=CC=CC1)C2CCN(CCC=3C=CC=CC3)CC2)C4OCCC4</smiles> <smiles>O=C(N(C=1C=CC=CC1)C2CCN(CCC=3C=CC=CC3)CC2)C4OCCC4</smiles> is A monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-phenyl-1-(2-phenylethyl)piperidin-4-amine with tetrahydrofuran-2-carboxylic acid. It is a synthetic analogue of fentanyl. It has the role of opioid analgesic . It has the role of mu-opioid receptor agonist . It is also related to or classified as anilide  .   It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as piperidines , oxolanes , tertiary amino compound .


The molecule <smiles>COc1ccc(Cc2nnc(o2)-c2ccc(s2)-c2cccs2)cc1</smiles> <smiles>COc1ccc(Cc2nnc(o2)-c2ccc(s2)-c2cccs2)cc1</smiles> is A 2,2'-bithiophene that is 1,3,4-oxadiazole bearing 2,2'-bithiophen-5-yl and 4-methoxybenzyl groups at positions 2 and 5 respectively. It is also related to or classified as 2,2'-bithiophenes , 1,3,4-oxadiazoles .


The molecule <smiles>O1C2C(OC(=O)C=3C(C=4C(C(OC2)=O)=C(O)C(O)=C(O)C4)=CC(O)=C(O)C3O)C(OC(=O)C5=CC(O)=C(O)C(O)=C5)C(OC(=O)C6=CC(O)=C(O)C(O)=C6)C1C7=C(O)C(=C(O)C=C7O)C(=O)C</smiles> <smiles>O1C2C(OC(=O)C=3C(C=4C(C(OC2)=O)=C(O)C(O)=C(O)C4)=CC(O)=C(O)C3O)C(OC(=O)C5=CC(O)=C(O)C(O)=C5)C(OC(=O)C6=CC(O)=C(O)C(O)=C6)C1C7=C(O)C(=C(O)C=C7O)C(=O)C</smiles> is 3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCC(=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)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 oscr#12. It derives from an oscr#12. It is a conjugate acid of an oscr#12-CoA(4-).


The molecule <smiles>C1[C@]2([C@](/C(=C/C=C/3\C([C@H](C[C@@H](C3)O)O)=C)/CC1)(CC[C@@]2([C@H](CC#CC(C(F)(F)F)(C(F)(F)F)O)CCCC(C([2H])([2H])[2H])(C([2H])([2H])[2H])O)[H])[H])C</smiles> <smiles>C1[C@]2([C@](/C(=C/C=C/3\C([C@H](C[C@@H](C3)O)O)=C)/CC1)(CC[C@@]2([C@H](CC#CC(C(F)(F)F)(C(F)(F)F)O)CCCC(C([2H])([2H])[2H])(C([2H])([2H])[2H])O)[H])[H])C</smiles> is A hydroxycalciol that is a synthetic fluorinated and deuterated analogue of vitamin D3 which exhibits vitamin D receptor superagonist and anti-cancer activity. It has the role of vitamin D receptor agonist . It has the role of antineoplastic agent .  It is also related to or classified as organofluorine compound  . It is also related to or classified as hydroxycalciol  . It is also related to or classified as tetrol , D3 vitamins , deuterated compound .


The molecule <smiles>C(N(C(/C=C/C)=O)CC)(C(N(C)C)=O)CC</smiles> <smiles>C(N(C(/C=C/C)=O)CC)(C(N(C)C)=O)CC</smiles> is crotetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CS(=O)CCCCCCCCC(=O)O</smiles> is a monocarboxylic acid that is nonanoic acid in which one of the methyl hydrogens at position 9 has been replaced by a methylsulfinyl group. It has a role as a plant metabolite. It is a sulfoxide and a monocarboxylic acid. It derives from a nonanoic acid.


The molecule <smiles>CCCCCCCC(CC(=O)[O-])OC(=O)CC(CCCCCCC)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O</smiles> is the monocarboxylic acid anion formed by loss of a proton from the carboxy group of L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid; principal microspecies at pH 7.3. It is a conjugate base of a L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid.


The molecule <smiles>O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1</smiles> <smiles>O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1</smiles> is A cyclopentapyrimidine that is 6,7-dihydro-1H-cyclopenta[d]pyrimidine-2,4(3H,5H)-dione substituted by a cyclohexyl group at position 3. It has the role of herbicide . It has the role of agrochemical . It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as cyclopentapyrimidine .


The molecule <smiles>CNC(=O)C1=CC2=C(C=C1)C=C(C=C2)[C@@]1(O)CCN2C=NC=C12</smiles> <smiles>CNC(=O)C1=CC2=C(C=C1)C=C(C=C2)[C@@]1(O)CCN2C=NC=C12</smiles> is A member of the class of pyrroloimidazoles that is 6,7-dihydro-5H-pyrrolo[1,2-c]imidazole substituted by hydroxy and 6-(methylcarbamoyl)naphthalen-2-yl groups at position 7 (the 7S-stereoisomer). It is a non-steroidal 17,20-lyase inhibitor that suppresses androgen synthesis. It was previously in clinical development for the treatment of castration-resistant prostate cancer -- trial now discontinued. It has the role of antineoplastic agent . It has the role of EC 1.14.99.9 (steroid 17alpha-monooxygenase) inhibitor . It has the role of sterol biosynthesis inhibitor . It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as pyrroloimidazole , naphthalenecarboxamide .


The molecule <smiles>C[C@@H]1OC(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](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1OC(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](O)[C@H](O)[C@H]1O</smiles> is A UDP-rhamnose in which the rhamnose component has L-configuration. It is a conjugate acid of UDP-L-rhamnose(2-) . It is also related to or classified as UDP-rhamnose  .


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]([C@H](O2)CO)O)O)O)N)O)O)O</smiles> is a glycsyl glycoside derivative that is 2-amino-2-deoxy-beta-D-glucopyranose in which the anomeric hydroxy group has been converted into the corresponding beta-D-galactopyranoside. It is an aminoglycoside, a glycosyl glycoside derivative, a primary amino compound and a glycosylgalactose.


The molecule <smiles>OP(O)(=O)O[C@@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O</smiles> <smiles>OP(O)(=O)O[C@@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O</smiles> is A myo-inositol pentakisphosphate that consists of 1D-myo-inositol having the five phospho groups located at positions 1, 2, 3, 4 and 5 as well as a diphospho group at position 6. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is myo-inositol . It is a conjugate acid of 6-diphospho-1D-myo-inositol pentakisphosphate(13-) . It is also related to or classified as myo-inositol pentakisphosphate .


The molecule <smiles>CN1CCC2(CC1)COc1cc3CCN(C(=O)c4ccc(cc4)-c4ccc(cc4C)-c4noc(C)n4)c3cc21</smiles> <smiles>CN1CCC2(CC1)COc1cc3CCN(C(=O)c4ccc(cc4)-c4ccc(cc4C)-c4noc(C)n4)c3cc21</smiles> is A member of the class of benzamides obtained by formal condensation of the carboxy group of 2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-carboxylic acid with the secondary amino group of 1'-methyl-6,7-dihydro-5H-spiro[furo[2,3-f]indole-3,4'-piperidine]. Selective 5-HT1B receptor antagonist (pKi = 8.2). Displays >60-fold selectivity over 5-HT1D, 5-HT1A, 5-HT1E, 5-HT1F, 5-HT2A and 5-HT2C receptors in radioligand binding and functional assays. Centrally active following oral administration in vivo. It has the role of serotonergic antagonist . It is also related to or classified as benzamides , azaspiro compound , organic heterotetracyclic compound , 1,2,4-oxadiazole .


The molecule <smiles>ClC1=C(Cl)C=C(C=C1)N1CCN(CC(=O)C2=CN=C3N=CC=CN23)CC1</smiles> <smiles>ClC1=C(Cl)C=C(C=C1)N1CCN(CC(=O)C2=CN=C3N=CC=CN23)CC1</smiles> is A member of the class of imidazopyrimidines that is imidazo[1,2-a]pyrimidine substituted by a [4-(3,4-dichlorophenyl)piperazin-1-yl]acetyl group at position 3. It has the role of antineoplastic agent . It is also related to or classified as dichlorobenzene  . It is also related to or classified as imidazopyrimidine , N-arylpiperazine , aromatic ketone .


The molecule <smiles>C[C@H]1CCC[C@@H]2[C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C</smiles> is an epithilone that is epothilone C in which the double bond in the macrocyclic lactone ring has been oxidised to the corresponding epoxide (the 13R,14S diastereoisomer). It has a role as an antineoplastic agent, a tubulin modulator, a metabolite and a microtubule-stabilising agent. It is an epoxide and an epothilone.


The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@@]1([C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(C=O)[C@]3([H])CC[C@@]12C)C([O-])=O</smiles> <smiles>[H][C@@]12CC(C)(C)CC[C@@]1([C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(C=O)[C@]3([H])CC[C@@]12C)C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of quillaic acid, resulting from the deprotonation of the carboxy group; Major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)NC(=O)C)O</smiles> is a linear amino trisaccharide consisting of three N-acetyl-beta-D-glucosamine residues linked (1->4). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.


The molecule <smiles>O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OC2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OC2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A UDP-sugar in which the sugar component is L-iduronic acid. Its functional parent is L-idopyranuronic acid . It is a conjugate acid of UDP-L-iduronate(3-) . It is also related to or classified as UDP-sugar  . It is also related to or classified as iduronates .


The molecule <smiles>CC(C)C1=CC(=C2C(=C1O)C(=O)CC3[C@@]2(CCC4=C3COC4=O)C)O</smiles> is a tetracyclic diterpenoid with formula C20H22O5, originally isolated from the dried root outer bark of Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a member of benzenediols, a cyclic ketone, a tetracyclic diterpenoid and a gamma-lactone.


The molecule <smiles>Cl.CN1CCC2(CC1)COc1cc3CCN(C(=O)c4ccc(cc4)-c4ccc(cc4C)-c4noc(C)n4)c3cc21</smiles> <smiles>Cl.CN1CCC2(CC1)COc1cc3CCN(C(=O)c4ccc(cc4)-c4ccc(cc4C)-c4noc(C)n4)c3cc21</smiles> is A hydrochloride that is the monohydrochloride salt of SB 224289. Selective 5-HT1B receptor antagonist (pKi = 8.2). Displays >60-fold selectivity over 5-HT1D, 5-HT1A, 5-HT1E, 5-HT1F, 5-HT2A and 5-HT2C receptors in radioligand binding and functional assays. Centrally active following oral administration in vivo. It has the role of serotonergic antagonist . It has the role of prodrug . It is also related to or classified as hydrochloride .


The molecule <smiles>Cl.ClC1=CC(=CC=C1)N1CCN(CC2=CN=CN2CC2=CC=C(C=C2)C#N)CC1=O</smiles> <smiles>Cl.ClC1=CC(=CC=C1)N1CCN(CC2=CN=CN2CC2=CC=C(C=C2)C#N)CC1=O</smiles> is the hydrochloride salt of L-778,123. It is a dual inhibitor of FPTase and GGPTase-I (IC50 of 2nM and 98nm, respectively) and exhibits anti-cancer properties. It has the role of radiosensitizing agent . It has the role of antineoplastic agent . It has the role of EC 2.5.1.58 (protein farnesyltransferase) inhibitor . It has the role of EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor . It is also related to or classified as hydrochloride .


The molecule <smiles>C[C@H]1CC=C2[C@H]([C@]1(C)CC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])/C)CCCC2(C)C</smiles> is a organophosphate oxoanion arising from deprotonation of the three diphosphate OH groups of tuberculosinyl diphosphate. It is a conjugate base of a tuberculosinyl diphosphate.


The molecule <smiles>C=1C=CC=C(C1N)OS([O-])(=O)=O</smiles> <smiles>C=1C=CC=C(C1N)OS([O-])(=O)=O</smiles> is A phenylsulfate oxoanion that is the conjugate base of 2-aminophenyl hydrogen sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as phenyl sulfate oxoanion  .


The molecule <smiles>OC(C[C@@H](CC)O)=O</smiles> <smiles>OC(C[C@@H](CC)O)=O</smiles> is A 3-hydroxypentanoic acid in which the chiral centre at position 3 has R-configuration. It is a conjugate acid of (R)-3-hydroxypentanoate . It is also related to or classified as 3-hydroxypentanoic acid  .


The molecule <smiles>OC(=O)C1CCSCC(=N1)C(O)=O</smiles> <smiles>OC(=O)C1CCSCC(=N1)C(O)=O</smiles> is A member of the class of thiazepinedicarboxylic acids that is 2,5,6,7-tetrahydro-1,4-thiazepine substituted by carboxy groups at positions 3 and 5. It is also related to or classified as thiazepinedicarboxylic acid .


The molecule <smiles>C(NCN1CCOCC1)(=O)C=2C=NC=CN2</smiles> <smiles>C(NCN1CCOCC1)(=O)C=2C=NC=CN2</smiles> is morinamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as pyrazines , morpholines .


The molecule <smiles>CC[C@@H](C(=O)[O-])O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of (S)-2-hydroxybutyric acid, obtained by decarboxylation of the carboxy group. It is a conjugate base of a (S)-2-hydroxybutyric acid.


The molecule <smiles>CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O</smiles> <smiles>CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O</smiles> is A member of the class of piperidines that is L-tyrosine in which a hydrogen attached to the amino group is replaced by a butylsulfonyl group and in which the hydrogen attached to the phenolic hydroxy group is replaced by a 4-(piperidin-4-yl)butyl group. It has the role of fibrin modulating drug . It has the role of anticoagulant . It has the role of platelet glycoprotein-IIb/IIIa receptor antagonist .   It is also related to or classified as sulfonamide  . It is also related to or classified as piperidines , L-tyrosine derivative .


The molecule <smiles>C[C@@H]([NH2+]Cc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)P(O)(O)=O</smiles> <smiles>C[C@@H]([NH2+]Cc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)P(O)(O)=O</smiles> is an organic cation that is the conjugate acid of CGP 78608, arising from  protonation of the secondary amino function. It is a conjugate acid of CGP 78608 hydrochloride . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>S(OCC1OC(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O)C1O)(O)(=O)=O</smiles> <smiles>S(OCC1OC(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O)C1O)(O)(=O)=O</smiles> is 1-O-p-Coumaroyl-(b-D-glucose 6-O-sulfate). Its functional parent is hydroxycinnamic acid . It is also related to or classified as glycoside  .


The molecule <smiles>C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O</smiles> is a steroid glucosiduronic acid. It has a role as a human metabolite and a mouse metabolite. It derives from a 3alpha-hydroxy-5beta-androstan-17-one.


The molecule <smiles>C[C@H](O)[C@@H]([NH3+])C([O-])=O</smiles> <smiles>C[C@H](O)[C@@H]([NH3+])C([O-])=O</smiles> is A D-alpha-amino acid zwitterion that is D-threonine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is also related to or classified as D-alpha-amino acid zwitterion  .


The molecule <smiles>[H][N+]#[N+][H]</smiles> <smiles>[H][N+]#[N+][H]</smiles> is diazynediium. It is a conjugate acid of diazynium . It is also related to or classified as nitrogen hydride .