The molecule <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(OC3=C(C2=O)C(O)=C(OC)C(O)=C3)C4=CC(O)=C(O)C=C4)C</smiles> <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(OC3=C(C2=O)C(O)=C(OC)C(O)=C3)C4=CC(O)=C(O)C=C4)C</smiles> is Patuletin 3-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C(=C\C/C=C\C/C=C\CCCC(OC)=O)\C/C=C\CCCCCO</smiles> <smiles>C(=C\C/C=C\C/C=C\CCCC(OC)=O)\C/C=C\CCCCCO</smiles> is A methyl ester resulting from the formal condensation of the carboxy group of (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoic acid (20-HETE) with methanol. Its functional parent is 20-HETE .   It is also related to or classified as fatty acid methyl ester  . It is also related to or classified as omega-hydroxy fatty ester , polyunsaturated fatty ester .


The molecule <smiles>Oc1ncccn1</smiles> <smiles>Oc1ncccn1</smiles> is the hydroxypyrimidine that is pyrimidine mono-substituted at C-2 by a hydroxy group. It has the role of electron donor . It has the role of Lewis base . It is also related to or classified as hydroxypyrimidine .


The molecule <smiles>N\C=C/SO</smiles> <smiles>N\C=C/SO</smiles> is A 2-aminoethene-1-SO-thioperoxol in which the double bond adopts (Z)-configuration. It is a conjugate acid of (Z)-2-aminoethene-1-SO-thioperoxolate . It is also related to or classified as 2-aminoethene-1-SO-thioperoxol  .


The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@@H](O[C@H]1C(=O)O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2COS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O</smiles> <smiles>O([C@H]1[C@@H]([C@H]([C@@H](O[C@H]1C(=O)O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2COS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O</smiles> is A heparin hexasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranose joined in sequence by alpha-(1->4) linkages. Sequence: DUAp2S(1-4)-a-D-GlcNpS6S (1-4)-a-L-IdoAp2S(1-4)-a-D-GlcNpS6S(1-4)-a-L-IdoAp2S(1-4)-a-D-GlcNpS6S. It is also related to or classified as heparin hexasaccharide , oligosaccharide sulfate , amino hexasaccharide .


The molecule <smiles>CCCN(CCC)C(=O)C(CCC(O)=O)NC(=O)c1ccccc1</smiles> <smiles>CCCN(CCC)C(=O)C(CCC(O)=O)NC(=O)c1ccccc1</smiles> is A racemate composed of equal amounts of (R)- and (S)-proglumide. A non-selective CCK antagonist that was used primarily for treatment of stomach ulcers, but has been replaced by newer drugs. It has the role of opioid analgesic . It has the role of cholinergic antagonist . It has the role of drug metabolite . It has the role of anti-ulcer drug . It has the role of gastrointestinal drug . It has the role of delta-opioid receptor agonist . It has the role of cholecystokinin antagonist . It has the role of xenobiotic metabolite . It is also related to or classified as racemate .


The molecule <smiles>OC12C(C(O)(CC1OC(=O)/C=C/C3=CC=C(OC)C=C3)C)C(OC=C2)OC4OC(C(O)C(O)C4O)CO</smiles> <smiles>OC12C(C(O)(CC1OC(=O)/C=C/C3=CC=C(OC)C=C3)C)C(OC=C2)OC4OC(C(O)C(O)C4O)CO</smiles> is MEGxp0_000538. It is also related to or classified as glycoside  . It is also related to or classified as iridoid monoterpenoid .


The molecule <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO</smiles> <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO</smiles> is phytosphingosine. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is N-acyl-beta-D-galactosylphytosphingosine . Its functional parent is sphinganine .   It is also related to or classified as sphingoid  . It is also related to or classified as amino alcohol , triol .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)CO</smiles> is 4',5-dihydroxy-7-glucosyloxyflavanone. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C([O-])=O)c1I</smiles> <smiles>CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C([O-])=O)c1I</smiles> is the anion obtained by removal of the proton from the carboxylic acid group of amidotrizoic acid. It has the role of topical anaesthetic . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C=1(C=CC=CC1C)OC</smiles> <smiles>C=1(C=CC=CC1C)OC</smiles> is A monomethoxybenzene that is o-cresol in which phenolic hydroxy group has been converted to the corresponding methyl ether. A 'green' solvent (b.p. 171 degreeC) and food flavour ingredient, it is found in mastic oils, virgin olive oils and frankincense. It has the role of flavouring agent . It has the role of polar aprotic solvent . Its functional parent is o-cresol . It is also related to or classified as volatile organic compound , monomethoxybenzene , toluenes .


The molecule <smiles>O=C([C@]1([C@@]2([C@]([C@]3([C@]4(C[C@@](CC3)(C(C4)=C)O[C@H]5[C@H](O[C@H]6[C@H](O)[C@H]([C@H](O)[C@H](O6)CO)O)[C@H]([C@H](O)[C@H](O5)CO)O)CC2)[H])(CCC1)C)[H])C)O</smiles> <smiles>O=C([C@]1([C@@]2([C@]([C@]3([C@]4(C[C@@](CC3)(C(C4)=C)O[C@H]5[C@H](O[C@H]6[C@H](O)[C@H]([C@H](O)[C@H](O6)CO)O)[C@H]([C@H](O)[C@H](O5)CO)O)CC2)[H])(CCC1)C)[H])C)O</smiles> is A beta-D-glucoside that is steviolmonoside in which the hydroxy group at position 2 of the glucoside moiety has been converted into its beta-D-glucoside. It has the role of antitubercular agent . It has the role of sweetening agent . It has the role of plant metabolite . Its functional parent is steviolmonoside . It is a conjugate acid of steviolbioside(1-) . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as monocarboxylic acid , bridged compound , ent-kaurane diterpenoid , tetracyclic diterpenoid , diterpene glycoside .


The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@@H](O[C@H]1C(=O)O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2COS(O)(=O)=O)O)NC(=O)C)O)O)O)[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O</smiles> <smiles>O([C@H]1[C@@H]([C@H]([C@@H](O[C@H]1C(=O)O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2COS(O)(=O)=O)O)NC(=O)C)O)O)O)[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O</smiles> is A heparin hexasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, alpha-L-idopyranuronosyl, and 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranose joined in sequence by alpha-(1->4) linkages. Sequence: DUAp2S(1-4)-a-D-GlcNpS6S (1-4)-a-L-IdoAp2S(1-4)-a-D-GlcNpS6S(1-4)-a-L-IdoAp(1-4)-a-D-GlcNpAc6S. It is also related to or classified as heparin hexasaccharide , oligosaccharide sulfate , amino hexasaccharide .


The molecule <smiles>CN1CCN2C(C1)c1ccccc1Cc1ccccc21</smiles> <smiles>CN1CCN2C(C1)c1ccccc1Cc1ccccc21</smiles> is A dibenzoazepine (specifically 1,2,3,4,10,14b-hexahydrodibenzo[c,f]pyrazino[1,2-a]azepine) methyl-substituted on N-2. Closely related to (and now mostly superseded by) the tetracyclic antidepressant mirtazapinean, it is an atypical antidepressant used in the treatment of depression throughout Europe and elsewhere. It has the role of geroprotector . It has the role of antidepressant . It has the role of adrenergic uptake inhibitor . It has the role of histamine agonist . It has the role of sedative . It has the role of alpha-adrenergic antagonist . It has the role of H1-receptor antagonist . It has the role of serotonergic antagonist . It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor . It is also related to or classified as dibenzoazepine  .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C([O-])=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C([O-])=O</smiles> is UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate. Its functional parent is D-glucuronate . It is also related to or classified as glucuronates , UDP-amino sugar .


The molecule <smiles>N[C@@H](C(=O)N[C@H]1[C@H]2CCC(Cl)=C(N2C1=O)C([O-])=O)c1ccccc1</smiles> <smiles>N[C@@H](C(=O)N[C@H]1[C@H]2CCC(Cl)=C(N2C1=O)C([O-])=O)c1ccccc1</smiles> is the conjugate base of loracarbef. It has the role of allergen . It is also related to or classified as carbacephem  .


The molecule <smiles>C=1(C=CC=CC1OCC)O</smiles> <smiles>C=1(C=CC=CC1OCC)O</smiles> is an aromatic ether that is catechol in which one of the hydroxy groups has been alkylated to give the corresponding ethyl ether. A low-melting (20-25 degreeC), high-boiling (216-217 degreeC) smoke flavour compound. It has the role of flavouring agent . Its functional parent is catechol .  It is also related to or classified as phenols  . It is also related to or classified as volatile organic compound , aromatic ether .


The molecule <smiles>O1C[C@@](CC2=C1C(OC)=C(O)C=C2)(C=3C(OC)=C(OC)C(OC)=C(OC)C3)[H]</smiles> <smiles>O1C[C@@](CC2=C1C(OC)=C(O)C=C2)(C=3C(OC)=C(OC)C(OC)=C(OC)C3)[H]</smiles> is (3S)-7-Hydroxy-2',3',4',5',8-pentamethoxyisoflavan. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>OC([C@]1([C@@]2([C@]([C@]3([C@]4(C[C@@](O[C@H]5[C@H](O)[C@H]([C@H](O)[C@H](O5)CO)O)(CC3)C(C4)=C)CC2)[H])(CCC1)C)[H])C)=O</smiles> <smiles>OC([C@]1([C@@]2([C@]([C@]3([C@]4(C[C@@](O[C@H]5[C@H](O)[C@H]([C@H](O)[C@H](O5)CO)O)(CC3)C(C4)=C)CC2)[H])(CCC1)C)[H])C)=O</smiles> is A beta-D-glucoside resulting from the formal condensation the tertiary allylic hydroxy group of steviol with beta-D-glucopyranose. Its functional parent is steviol . It is a conjugate acid of steviolmonoside(1-) . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as monocarboxylic acid , bridged compound , ent-kaurane diterpenoid , tetracyclic diterpenoid , diterpene glycoside .


The molecule <smiles>OS(N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)CO)O)(=O)=O</smiles> <smiles>OS(N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)CO)O)(=O)=O</smiles> is A heparin hexasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose groups joined in sequence by alpha-(1->4) linkages. Sequence: DUAp2S(1-4)-a-D-GlcNp2S6S (1-4)-a-L-IdoAp2S(1-4)-a-D-GlcNp2S6S(1-4)-a-L-IdoAp2S(1-4)-a-D-GlcNp2S. It is also related to or classified as heparin hexasaccharide , oligosaccharide sulfate , amino hexasaccharide .


The molecule <smiles>O([C@@H]1OC([C@H](O)C(O)[C@@H]1O)C)[C@@H]2[C@H](OC=3C(C2)=C(O)C=C(O)C3)C4=CC=C(O)C=C4</smiles> <smiles>O([C@@H]1OC([C@H](O)C(O)[C@@H]1O)C)[C@@H]2[C@H](OC=3C(C2)=C(O)C=C(O)C3)C4=CC=C(O)C=C4</smiles> is Afzelechin 3-O-alpha-L-rhamnopyranoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[C@@H]1(OC([C@H]([C@H]1O)O)=O)CO</smiles> <smiles>[C@@H]1(OC([C@H]([C@H]1O)O)=O)CO</smiles> is an aldonolactone obtained by cyclocondensation of the carboxy group and the 4-hydroxy group of D-lyxonic acid. It has the role of plant metabolite . Its functional parent is D-lyxonic acid . It is also related to or classified as aldonolactone .


The molecule <smiles>S([C@@]12N(C(=O)[C@]3(SC)C[C@@H]4[C@H](N3C1=O)[C@@H](O)CCC4=O)[C@@H]5[C@@H](O)[C@@H](O)CC([C@@H]5C2)=O)C</smiles> <smiles>S([C@@]12N(C(=O)[C@]3(SC)C[C@@H]4[C@H](N3C1=O)[C@@H](O)CCC4=O)[C@@H]5[C@@H](O)[C@@H](O)CC([C@@H]5C2)=O)C</smiles> is 7-dehydroxyepicoccin H. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCC(C)CCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(C[C@H]4NC(=O)[C@H](N)c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](NC4=O)C(=O)N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H]1NC(=O)[C@H](NC4=O)c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H](NC1=O)C(O)=O)c5)cc3Cl</smiles> <smiles>CCC(C)CCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(C[C@H]4NC(=O)[C@H](N)c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](NC4=O)C(=O)N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H]1NC(=O)[C@H](NC4=O)c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H](NC1=O)C(O)=O)c5)cc3Cl</smiles> is A teicoplanin A2 that has 8-methyldecanoyl as the variable N-acyl group. It has the role of bacterial metabolite . It is also related to or classified as teicoplanin A2  .


The molecule <smiles>O=C(OC)C=1OC(/C(=C/C)/C)=CC1</smiles> <smiles>O=C(OC)C=1OC(/C(=C/C)/C)=CC1</smiles> is Robillafuran. Its functional parent is 2-furoic acid . It is also related to or classified as carboxylic ester  .


The molecule <smiles>C=1(C=CC=C(C1O)OC)O</smiles> <smiles>C=1(C=CC=C(C1O)OC)O</smiles> is A member of the class of catechols that is catechol in which a hydrogen that is ortho to one of the hydroxy groups has been replaced by a methoxy group. It displays agonistic activity against G protein-coupled receptor 35 (GPR35). It has the role of G-protein-coupled receptor agonist . Its functional parent is pyrogallol . It is also related to or classified as catechols  . It is also related to or classified as aromatic ether .


The molecule <smiles>C([C@@H]([C@@H]([C@@H](C(CO)=O)O)O)O)O</smiles> <smiles>C([C@@H]([C@@H]([C@@H](C(CO)=O)O)O)O)O</smiles> is the L-enantiomer of psicose. It has the role of antiviral agent . It is also related to or classified as psicose .


The molecule <smiles>O(C1OC=C(C2C1C(=CC2)CO)C(OC)=O)C3OC(C(O)C(O)C3O)CO</smiles> <smiles>O(C1OC=C(C2C1C(=CC2)CO)C(OC)=O)C3OC(C(O)C(O)C3O)CO</smiles> is Methyl 7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate. It is also related to or classified as glycoside  . It is also related to or classified as iridoid monoterpenoid .


The molecule <smiles>OS(N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)O)(=O)=O</smiles> <smiles>OS(N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)O)(=O)=O</smiles> is A heparin hexasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose connected in sequence by 1->4 linkages. Sequence: DUAp2S(1-4)-a-D-GlcNp2S6S (1-4)-a-L-IdoAp2S(1-4)-a-D-GlcNp2S6S(1-4)-b-D-GlcAp(1-4)-a-D-GlcNp2S6S. It is also related to or classified as heparin hexasaccharide , oligosaccharide sulfate , amino hexasaccharide .


The molecule <smiles>O(CC1C(CC=2C(C1C3=CC(OC)=C(O)C=C3)=CC(O)=C(OC)C2)CO)C4OC(C(O)C(O)C4O)CO</smiles> <smiles>O(CC1C(CC=2C(C1C3=CC(OC)=C(O)C=C3)=CC(O)=C(OC)C2)CO)C4OC(C(O)C(O)C4O)CO</smiles> is Isolariciresinol 9'-O-beta-D-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


The molecule <smiles>OC[C@@H]([C@H]([C@H](C(O)=O)O)O)O</smiles> <smiles>OC[C@@H]([C@H]([C@H](C(O)=O)O)O)O</smiles> is A lyxonic acid that has L-configuration. It has the role of human urinary metabolite . It has the role of rat metabolite . It is a conjugate acid of L-lyxonate . It is also related to or classified as lyxonic acid .


The molecule <smiles>CC1=CC(CO)=CC(C)=C1</smiles> <smiles>CC1=CC(CO)=CC(C)=C1</smiles> is A methylbenzyl alcohol that is benzyl alcohol substituted by methyl groups at positions 3 and 5. It has the role of plant metabolite .  It is also related to or classified as aromatic primary alcohol  . It is also related to or classified as methylbenzyl alcohol .


The molecule <smiles>O1C(OC2C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)C(O)C(O)C(O)C1CO</smiles> <smiles>O1C(OC2C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)C(O)C(O)C(O)C1CO</smiles> is Glucodistylin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C=12C(=CC=CC1)N=C(S2)C=3C=C(C=CC3OC(C=4C(=CC=CC4)OC(C)=O)=O)F</smiles> <smiles>C=12C(=CC=CC1)N=C(S2)C=3C=C(C=CC3OC(C=4C(=CC=CC4)OC(C)=O)=O)F</smiles> is A benzoate ester resulting from the formal condensation of the carboxy group of acetylsalicylic acid with the phenolic hydroxy group of 2-(1,3-benzothiazol-2-yl)-4-fluorophenol. The latter is a fluorophore which is to the aspirin moiety via an H2O2-responsive bond. It can be used as probe for imaging H2O2 (overproduction of H2O2 causes oxidative stress and is characteristic of vascular diseases).  In contrast to arylboronat-based probes, it shows high specificity for H2O2 over peroxynitrite (which is much more reactive than H2O2, but exists at much lower abundance). It has the role of pharmaceutical . Its functional parent is 2-(1,3-benzothiazol-2-yl)-4-fluorophenol . Its functional parent is acetylsalicylic acid .    It is also related to or classified as monofluorobenzenes  . It is also related to or classified as salicylates , benzoate ester , benzothiazoles .


The molecule <smiles>CNC(=O)Oc1ccccc1C(C)C</smiles> <smiles>CNC(=O)Oc1ccccc1C(C)C</smiles> is isoprocarb. It has the role of agrochemical . It has the role of carbamate insecticide . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is 2-isopropylphenol . Its functional parent is methylcarbamic acid . It is also related to or classified as carbamate ester .


The molecule <smiles>O=C([C@]1([C@@]2([C@]([C@]3([C@]4(C[C@@](CC3)(C(C4)=C)O)CC2)[H])(CCC1)C)[H])C)O</smiles> <smiles>O=C([C@]1([C@@]2([C@]([C@]3([C@]4(C[C@@](CC3)(C(C4)=C)O)CC2)[H])(CCC1)C)[H])C)O</smiles> is an ent-kaurane diterpenoid that is 5beta,8alpha,9beta,10alpha-kaur-16-en-18-oic acid in which the hydrogen at position 13 has been replaced by a hydroxy group. It has the role of antineoplastic agent . It is a conjugate acid of steviol(1-) . It is also related to or classified as tertiary allylic alcohol  . It is also related to or classified as monocarboxylic acid , bridged compound , ent-kaurane diterpenoid , tetracyclic diterpenoid .


The molecule <smiles>Oc1ccc(Oc2c(I)cc(CC(=O)C([O-])=O)cc2I)cc1I</smiles> <smiles>Oc1ccc(Oc2c(I)cc(CC(=O)C([O-])=O)cc2I)cc1I</smiles> is conjugate base of 3,5,3'-triiodothyropyruvic acid. It is also related to or classified as 2-oxo monocarboxylic acid anion  . It is also related to or classified as organoiodine compound  .


The molecule <smiles>OS(N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)OC2OC([C@H]([C@@H]([C@H]2O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)OC4OC([C@H]([C@@H]([C@H]4O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6O)O)C(=O)O)CO)C(=O)O)CO)C(=O)O)CO)O[C@H]7[C@@H]([C@H](C(OC7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8CO)O)NS(O)(=O)=O)O)O)O)(=O)=O</smiles> <smiles>OS(N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)OC2OC([C@H]([C@@H]([C@H]2O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)OC4OC([C@H]([C@@H]([C@H]4O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6O)O)C(=O)O)CO)C(=O)O)CO)C(=O)O)CO)O[C@H]7[C@@H]([C@H](C(OC7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8CO)O)NS(O)(=O)=O)O)O)O)(=O)=O</smiles> is A heparin octasaccharide consisting of 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages.  Sequence: DHexA-GlcNSO3-HexA-GlcNSO3-HexA-GlcNSO3-HexA-GlcNSO3. It is also related to or classified as heparin octasaccharide , oligosaccharide sulfate , amino octasaccharide .


The molecule <smiles>CC1CCCC(C)CCC(C)(C)CCC1</smiles> <smiles>CC1CCCC(C)CCC(C)(C)CCC1</smiles> is humulane. It is also related to or classified as sesquiterpene  . It is also related to or classified as terpenoid fundamental parent .


The molecule <smiles>C([C@H]([C@@H]([C@@H](C(=O)[O-])O)O)O)O</smiles> <smiles>C([C@H]([C@@H]([C@@H](C(=O)[O-])O)O)O)O</smiles> is A lyxonate that is the conjugate base of D-lyxonic acid, obtained by the deprotonation of the carboxy group. It is also related to or classified as lyxonate .


The molecule <smiles>CSc1c(C)cc(O)cc1C</smiles> <smiles>CSc1c(C)cc(O)cc1C</smiles> is 3,5-dimethyl-4-(methylsulfanyl)phenol. It is also related to or classified as phenols  . It is also related to or classified as aryl sulfide .


The molecule <smiles>O(CC1C(C(C=2C(C1)=CC(OC)=C(O)C2)C3=CC(OC)=C(O)C=C3)CO)C4OC(C(O)C(O)C4O)CO</smiles> <smiles>O(CC1C(C(C=2C(C1)=CC(OC)=C(O)C2)C3=CC(OC)=C(O)C=C3)CO)C4OC(C(O)C(O)C4O)CO</smiles> is Isolariciresinol 9-O-beta-D-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


The molecule <smiles>CNC(=O)Oc1cccc(c1)N=CN(C)C</smiles> <smiles>CNC(=O)Oc1cccc(c1)N=CN(C)C</smiles> is formetanate. It has the role of acaricide . It has the role of agrochemical . It has the role of carbamate insecticide . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is N'-(3-hydroxyphenyl)-N,N-dimethylformamidine . Its functional parent is methylcarbamic acid . It is also related to or classified as carbamate ester .


The molecule <smiles>[C@]123[C@]([C@]4([C@@]([C@](CCC4)(C)C(O[C@@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O[C@@H]6O[C@@H]([C@@H](O)[C@@H]([C@H]6O)O)CO)O)CO)=O)(CC1)[H])C)(CC[C@@](C2)(O[C@H]7[C@H](O[C@@H]8O[C@@H]([C@@H](O)[C@@H]([C@H]8O)O)CO)[C@H]([C@H](O)[C@H](O7)CO)O[C@@H]9O[C@@H]([C@@H](O)[C@@H]([C@H]9O)O)CO)C(C3)=C)[H]</smiles> <smiles>[C@]123[C@]([C@]4([C@@]([C@](CCC4)(C)C(O[C@@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O[C@@H]6O[C@@H]([C@@H](O)[C@@H]([C@H]6O)O)CO)O)CO)=O)(CC1)[H])C)(CC[C@@](C2)(O[C@H]7[C@H](O[C@@H]8O[C@@H]([C@@H](O)[C@@H]([C@H]8O)O)CO)[C@H]([C@H](O)[C@H](O7)CO)O[C@@H]9O[C@@H]([C@@H](O)[C@@H]([C@H]9O)O)CO)C(C3)=C)[H]</smiles> is A rebaudioside that is rebaudioside A in which the hydroxy group at position 2 of the beta-D-glucosyl ester moiety has been converted to the corresponding beta-D-glucoside. Found in minute quantities in the leaves of Stevia rebaudiana. It has the role of sweetening agent . Its functional parent is rebaudioside A . Its functional parent is rebaudioside E . Its functional parent is beta-D-Glcp-(1->2)-[beta-D-Glcp-(1->3)]-beta-D-Glcp .  It is also related to or classified as sophoroside  . It is also related to or classified as rebaudioside .


The molecule <smiles>Sc1ncccn1</smiles> <smiles>Sc1ncccn1</smiles> is pyrimidine substituted at C-2 by a sulfanyl group. It has the role of allergen . It has the role of corrosion inhibitor .  It is also related to or classified as aryl thiol  . It is also related to or classified as pyrimidines .


The molecule <smiles>OS(N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)OC2OC([C@H]([C@@H]([C@H]2O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)OC4OC([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6O)O)C(=O)O)CO)C(=O)O)CO)C(=O)O)CO)O[C@H]7[C@@H]([C@H](C(OC7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8CO)O)NS(O)(=O)=O)O)O)O)(=O)=O</smiles> <smiles>OS(N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)OC2OC([C@H]([C@@H]([C@H]2O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)OC4OC([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6O)O)C(=O)O)CO)C(=O)O)CO)C(=O)O)CO)O[C@H]7[C@@H]([C@H](C(OC7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8CO)O)NS(O)(=O)=O)O)O)O)(=O)=O</smiles> is A heparin octasaccharide consisting of 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DHexA-GlcNSO3-HexA(2SO4)-GlcNSO3-HexA-GlcNSO3-HexA-GlcNSO3. It is also related to or classified as heparin octasaccharide , oligosaccharide sulfate , amino octasaccharide .


The molecule <smiles>OC(C1=CC(OC)=C(O)C=C1)CC(O)=O</smiles> <smiles>OC(C1=CC(OC)=C(O)C=C1)CC(O)=O</smiles> is 3-hydroxy-3-(4'-hydroxy-3'-methoxyphenyl)propionic acid. It is a conjugate acid of 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoate . It is also related to or classified as benzenes , monocarboxylic acid .


The molecule <smiles>C([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O</smiles> <smiles>C([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O</smiles> is A lyxonic acid that has D-configuration. It has the role of plant metabolite . It is a conjugate acid of D-lyxonate . It is also related to or classified as lyxonic acid .


The molecule <smiles>C1(=O)C=C(C2=CC(=C(C=C2)O)O)OC3=C1C([O-])=CC(=C3)OC</smiles> <smiles>C1(=O)C=C(C2=CC(=C(C=C2)O)O)OC3=C1C([O-])=CC(=C3)OC</smiles> is major species at pH 7.3. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)C([C@]2([C@@]3([C@]([C@]4([C@]5(C[C@@](CC4)(C(C5)=C)O[C@H]6[C@H](O)[C@H]([C@H](O)[C@H](O6)CO)O)CC3)[H])(CCC2)C)[H])C)=O</smiles> <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)C([C@]2([C@@]3([C@]([C@]4([C@]5(C[C@@](CC4)(C(C5)=C)O[C@H]6[C@H](O)[C@H]([C@H](O)[C@H](O6)CO)O)CC3)[H])(CCC2)C)[H])C)=O</smiles> is A steviol glycoside that is steviol in which both the carboxy group and the tertiary allylic hydroxy group have been converted to their corresponding beta-D-glucosides. A precious bioactive natural sweetener which mainly exists the in Chinese sweet tea plant, Rubus suavissimus. It has the role of sweetening agent . It has the role of plant metabolite . Its functional parent is steviol .  It is also related to or classified as beta-D-glucoside  . It is also related to or classified as steviol glycoside , bridged compound , tetracyclic diterpenoid .


The molecule <smiles>C=1(\C=C\C(=C\C=C\C(\C)=C/COC(CCCCCCCCCCCCC)=O)\C)C(C)(C)CCCC1C</smiles> <smiles>C=1(\C=C\C(=C\C=C\C(\C)=C/COC(CCCCCCCCCCCCC)=O)\C)C(C)(C)CCCC1C</smiles> is A retinyl ester obtained by formal condensation of the carboxy group of tetradecanoic acid with the hydroxy group of 13-cis-retinol. Its functional parent is 13-cis-retinol . It is also related to or classified as 13-cis-retinyl ester  . It is also related to or classified as tetradecanoate ester  . It is also related to or classified as retinyl ester  .


The molecule <smiles>C(=C)C(C\C=C\C(C)(C)OO)(C)O</smiles> <smiles>C(=C)C(C\C=C\C(C)(C)OO)(C)O</smiles> is linalool hydroperoxide where the hydroperoxy group is located at position 7 of the linalool skeleton; one of the two main allergenic hydroperoxides formed by autoxidation of linalool. It has the role of allergen . It is also related to or classified as linalool hydroperoxide .


The molecule <smiles>O=C1N[C@H](C(=O)N2[C@]1(OC)CCC2)CC3=CC=CC=C3</smiles> <smiles>O=C1N[C@H](C(=O)N2[C@]1(OC)CCC2)CC3=CC=CC=C3</smiles> is Gallaecimonamide C. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O(C1C(O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)CO)[C@@H]5OC[C@@H](O)C(O)[C@H]5O</smiles> <smiles>O(C1C(O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)CO)[C@@H]5OC[C@@H](O)C(O)[C@H]5O</smiles> is Isorhamnetin 3-sambubioside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[C@]123[C@]([C@]4([C@@]([C@](CCC4)(C)C(O[C@@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O[C@@H]6O[C@@H]([C@@H](O)[C@@H]([C@H]6O)O)CO)O[C@@H]7O[C@@H]([C@@H](O)[C@@H]([C@H]7O)O)CO)CO)=O)(CC1)[H])C)(CC[C@@](C2)(O[C@H]8[C@H](O[C@@H]9O[C@@H]([C@@H](O)[C@@H]([C@H]9O)O)CO)[C@H]([C@H](O)[C@H](O8)CO)O[C@@H]%10O[C@@H]([C@@H](O)[C@@H]([C@H]%10O)O)CO)C(C3)=C)[H]</smiles> <smiles>[C@]123[C@]([C@]4([C@@]([C@](CCC4)(C)C(O[C@@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O[C@@H]6O[C@@H]([C@@H](O)[C@@H]([C@H]6O)O)CO)O[C@@H]7O[C@@H]([C@@H](O)[C@@H]([C@H]7O)O)CO)CO)=O)(CC1)[H])C)(CC[C@@](C2)(O[C@H]8[C@H](O[C@@H]9O[C@@H]([C@@H](O)[C@@H]([C@H]9O)O)CO)[C@H]([C@H](O)[C@H](O8)CO)O[C@@H]%10O[C@@H]([C@@H](O)[C@@H]([C@H]%10O)O)CO)C(C3)=C)[H]</smiles> is A rebaudioside that is rebaudioside A in which the the hydroxy groups at positions 2 and 3 of the beta-D-glucosyl ester moiety have both been converted to the corresponding beta-D-glucoside. Found in very low concentraitions in the leaves of Stevia Rebaudiana, it is more than 200 times sweeter than sucrose. It has the role of sweetening agent . Its functional parent is rebaudioside A . Its functional parent is rebaudioside D . Its functional parent is beta-D-Glcp-(1->2)-[beta-D-Glcp-(1->3)]-beta-D-Glcp .  It is also related to or classified as beta-D-glucoside  . It is also related to or classified as rebaudioside .


The molecule <smiles>OS(N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)OC2OC([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)OC4OC([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6O)O)C(=O)O)CO)C(=O)O)CO)C(=O)O)CO)O[C@H]7[C@@H]([C@H](C(OC7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8CO)O)NS(O)(=O)=O)O)O)O)(=O)=O</smiles> <smiles>OS(N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)OC2OC([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)OC4OC([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6O)O)C(=O)O)CO)C(=O)O)CO)C(=O)O)CO)O[C@H]7[C@@H]([C@H](C(OC7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8CO)O)NS(O)(=O)=O)O)O)O)(=O)=O</smiles> is A heparin octasaccharide consisting of 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DHexA-GlcNSO3-HexA(2SO4)-GlcNSO3-HexA(2SO4)-GlcNSO3-HexA-GlcNSO3. It is also related to or classified as heparin octasaccharide , oligosaccharide sulfate , amino octasaccharide .


The molecule <smiles>Cl.Cl.COC1=C(OCCCN2CCOCC2)C=CC2=C1N=C(NC(=O)C1=CN=C(N)N=C1)N1CCN=C21</smiles> <smiles>Cl.Cl.COC1=C(OCCCN2CCOCC2)C=CC2=C1N=C(NC(=O)C1=CN=C(N)N=C1)N1CCN=C21</smiles> is the dihydrochloride salt of copanlisib. It has the role of antineoplastic agent . It has the role of EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor . It has the role of apoptosis inducer . It is also related to or classified as hydrochloride .


The molecule <smiles>C(=C)C(C\C=C(\C(C)C)/OO)(C)O</smiles> <smiles>C(=C)C(C\C=C(\C(C)C)/OO)(C)O</smiles> is linalool hydroperoxide where the hydroperoxy group is located at position 6 of the linalool skeleton; one of the two main allergenic hydroperoxides formed by autoxidation of linalool. It has the role of allergen . It is also related to or classified as linalool hydroperoxide .


The molecule <smiles>[K+].Cl[Nb-](Cl)(Cl)(Cl)(Cl)Cl</smiles> <smiles>[K+].Cl[Nb-](Cl)(Cl)(Cl)(Cl)Cl</smiles> is potassium hexachloroniobate(1-). It has the role of NMR chemical shift reference compound . It is also related to or classified as potassium salt , inorganic chloride , niobium molecular entity .


The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)O)CO)C([C@]3([C@@]4([C@]([C@]5([C@]6(C[C@@](CC5)(C(C6)=C)O[C@H]7[C@H](O[C@@H]8O[C@@H]([C@@H](O)[C@@H]([C@H]8O)O)CO)[C@H]([C@H](O)[C@H](O7)CO)O)CC4)[H])(CCC3)C)[H])C)=O</smiles> <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)O)CO)C([C@]3([C@@]4([C@]([C@]5([C@]6(C[C@@](CC5)(C(C6)=C)O[C@H]7[C@H](O[C@@H]8O[C@@H]([C@@H](O)[C@@H]([C@H]8O)O)CO)[C@H]([C@H](O)[C@H](O7)CO)O)CC4)[H])(CCC3)C)[H])C)=O</smiles> is A rebaudioside that is stevioside in which the hydroxy group at position 2 of the glucosyl ester moiety has been converted into the corresponding beta-D-glucoside. Its functional parent is stevioside .  It is also related to or classified as sophoroside  . It is also related to or classified as rebaudioside .


The molecule <smiles>CCC1=CC=C(CO)C=C1</smiles> <smiles>CCC1=CC=C(CO)C=C1</smiles> is A member of the class of benzyl alcohols in which the hydrogen at position 4 on the phenyl ring of benzyl alcohol has been replaced by an ethyl group.  It is also related to or classified as aromatic primary alcohol  . It is also related to or classified as benzyl alcohols .


The molecule <smiles>NC(Cc1ccc(O)cc1)C([O-])=O</smiles> <smiles>NC(Cc1ccc(O)cc1)C([O-])=O</smiles> is an alpha-amino-acid anion that is the conjugate base of tyrosine, arising from deprotonation of the carboxy group. It is a conjugate acid of tyrosinate(2-) . It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>OS(N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)OC2OC([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)OC4OC([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6O)O)C(=O)O)CO)C(=O)O)CO)C(=O)O)CO)O[C@H]7[C@@H]([C@H](C(OC7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8CO)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)(=O)=O</smiles> <smiles>OS(N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)OC2OC([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)OC4OC([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6O)O)C(=O)O)CO)C(=O)O)CO)C(=O)O)CO)O[C@H]7[C@@H]([C@H](C(OC7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8CO)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)(=O)=O</smiles> is A heparin octasaccharide consisting of 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-D-xylo-hexopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DHexA-GlcNSO3-HexA(2SO4)-GlcNSO3-HexA(2SO4)-GlcNSO3-HexA(2SO4)-GlcNSO3. It is also related to or classified as heparin octasaccharide , oligosaccharide sulfate , amino octasaccharide .


The molecule <smiles>O=C1OC(C(NC(=O)C(C(O)C(O)C(N)CC)C)CC(C)C)CC=2C1=C(O)C=CC2</smiles> <smiles>O=C1OC(C(NC(=O)C(C(O)C(O)C(N)CC)C)CC(C)C)CC=2C1=C(O)C=CC2</smiles> is Baciphelacin. Its functional parent is delta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O[C@@H]1[C@@H](CS(O)(=O)=O)O[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)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1[C@@H](CS(O)(=O)=O)O[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)[C@H](O)[C@H]1O</smiles> is A UDP-sugar having 6-sulfoquinovose as the sugar component. Its functional parent is quinovose . It is a conjugate acid of UDP-6-sulfoquinovose(3-) . It is also related to or classified as UDP-sugar  . It is also related to or classified as carbohydrate sulfonate .


The molecule <smiles>C[C@H](C[C@H](N)C(O)=O)C(O)=O</smiles> <smiles>C[C@H](C[C@H](N)C(O)=O)C(O)=O</smiles> is A 4-methyl-L-glutamic acid in which the methyl group at position 4 adopts R-configuration. It has the role of excitatory amino acid agonist . It is a conjugate acid of (4R)-4-methyl-L-glutamate(1-) . It is also related to or classified as 4-methyl-L-glutamic acid  .


The molecule <smiles>[H]C(=N)N[C@@H](CCC(O)=O)C(O)=O</smiles> <smiles>[H]C(=N)N[C@@H](CCC(O)=O)C(O)=O</smiles> is the N-formimidoyl derivative of L-glutamic acid. It is a conjugate acid of N-formimidoyl-L-glutamate(2-) . It is a conjugate acid of N-formimidoyl-L-glutamate(1-) . It is also related to or classified as dicarboxylic acid , L-glutamic acid derivative .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCC(=O)COP([O-])([O-])=O</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCC(=O)COP([O-])([O-])=O</smiles> is A 1-acylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoylglycerone 3-phosphate; major species at pH 7.3. It is also related to or classified as 1-acylglycerone 3-phosphate(2-)  .


The molecule <smiles>ClC1=CC=C(C=C1)C(=O)NNC(=O)C=CC2=CC=C(OC(F)(F)F)C=C2</smiles> <smiles>ClC1=CC=C(C=C1)C(=O)NNC(=O)C=CC2=CC=C(OC(F)(F)F)C=C2</smiles> is N'-(4-chlorobenzoyl)-3-[4-(trifluoromethoxy)phenyl]acrylohydrazide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>OS(N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)OC2OC([C@H]([C@@H]([C@H]2O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)OC4OC([C@H]([C@@H]([C@H]4O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6O)O)C(=O)O)CO)C(=O)O)COS(O)(=O)=O)C(=O)O)CO)O[C@H]7[C@@H]([C@H](C(OC7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8CO)O)NS(O)(=O)=O)O)O)O)(=O)=O</smiles> <smiles>OS(N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)OC2OC([C@H]([C@@H]([C@H]2O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)OC4OC([C@H]([C@@H]([C@H]4O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6O)O)C(=O)O)CO)C(=O)O)COS(O)(=O)=O)C(=O)O)CO)O[C@H]7[C@@H]([C@H](C(OC7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8CO)O)NS(O)(=O)=O)O)O)O)(=O)=O</smiles> is A heparin octasaccharide consisting of 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DHexA-GlcNSO3-HexA-GlcNSO3(6SO4)-HexA-GlcNSO3-HexA-GlcNSO3. It is also related to or classified as heparin octasaccharide , oligosaccharide sulfate , amino octasaccharide .


The molecule <smiles>CC(=O)N[C@H]([C@@H](O)CC(=O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO</smiles> <smiles>CC(=O)N[C@H]([C@@H](O)CC(=O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO</smiles> is an N-acetylneuraminic acid that is keto-neuraminic acid in which one of the hydrogens of the amino group is replaced by an acetyl group. Its functional parent is keto-neuraminic acid . It is a conjugate acid of aceneuramate .  It is also related to or classified as 2-oxo monocarboxylic acid  . It is also related to or classified as N-acetylneuraminic acids , acetamides .


The molecule <smiles>CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O</smiles> <smiles>CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O</smiles> is A leukotriene that is (5S,7E,9E,11Z,14Z)-5-hydroxyicosa-7,9,11,14-tetraenoic acid in which a glutathionyl group is attached at position 6 via a sulfide linkage. It has the role of bronchoconstrictor agent . It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is icosa-7,9,11,14-tetraenoic acid . It is a conjugate acid of leukotriene C4(2-) . It is also related to or classified as leukotriene  .


The molecule <smiles>CCSCc1ccccc1O</smiles> <smiles>CCSCc1ccccc1O</smiles> is 2-[(ethylsulfanyl)methyl]phenol. Its functional parent is o-cresol . It is also related to or classified as organic sulfide  . It is also related to or classified as phenols  .


The molecule <smiles>COC(=O)C(C1CCCC[NH2+]1)c1ccccc1</smiles> <smiles>COC(=O)C(C1CCCC[NH2+]1)c1ccccc1</smiles> is methylphenidate(1+). It is a conjugate acid of methylphenidate . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCC</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCC</smiles> is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a N-(sulfooxy)pentanimidoyl group at the anomeric sulfur. It is a conjugate acid of butylglucosinolate . It is also related to or classified as alkylglucosinolic acid .


The molecule <smiles>C123[C@]4([C@]5([C@@H](C(=O)O[C@]5([C@@H]1O)[H])C)O)O[C@H]6C2([C@](C(C)(C)C)(C[C@]3(OC4=O)[H])[H])[C@H](C(=O)O6)O</smiles> <smiles>C123[C@]4([C@]5([C@@H](C(=O)O[C@]5([C@@H]1O)[H])C)O)O[C@H]6C2([C@](C(C)(C)C)(C[C@]3(OC4=O)[H])[H])[C@H](C(=O)O6)O</smiles> is A ginkgolide in which the pro-R hydrogens at positions 6, 12, and 17 of the  8-tert-butyl-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0(1,11).0(3,7).0(7,11).0(13,17)]nonadecane-5,15,18-trione ginkgolide skeleton have been replaced by hydroxy groups. It has the role of platelet-activating factor receptor antagonist . It has the role of antineoplastic agent . It has the role of neuroprotective agent . It is also related to or classified as ginkgolide , diterpene lactone .


The molecule <smiles>OS(N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)OC2OC([C@H]([C@@H]([C@H]2O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)OC4OC([C@H]([C@@H]([C@H]4O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6O)O)C(=O)O)CO)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)O[C@H]7[C@@H]([C@H](C(OC7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8CO)O)NS(O)(=O)=O)O)O)O)(=O)=O</smiles> <smiles>OS(N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)OC2OC([C@H]([C@@H]([C@H]2O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)OC4OC([C@H]([C@@H]([C@H]4O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6O)O)C(=O)O)CO)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)O[C@H]7[C@@H]([C@H](C(OC7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8CO)O)NS(O)(=O)=O)O)O)O)(=O)=O</smiles> is A heparin octasaccharide consisting of 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DHexA-GlcNSO3-HexA-GlcNSO3(6SO4)-HexA-GlcNSO3(6SO4)-HexA-GlcNSO3. It is also related to or classified as heparin octasaccharide , oligosaccharide sulfate , amino octasaccharide .


The molecule <smiles>COc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(OC)c(c1)-c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)cc1</smiles> <smiles>COc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(OC)c(c1)-c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)cc1</smiles> is A biflavonoid that is the  7,4'-dimethyl ether derivative of amentoflavone. Isolated from Ginkgo biloba and Dioon, it exhibits anti-HSV-1, antineoplastic and inhibitory activities towards arachidonate 5-lipoxygenase and cyclooxygenase 2. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of cyclooxygenase 2 inhibitor . It has the role of anti-HSV-1 agent . It has the role of EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor . Its functional parent is amentoflavone . It is also related to or classified as hydroxyflavone , methoxyflavone , ring assembly , biflavonoid .


The molecule <smiles>CC(C)CCCC(C)C1CCC2C3[C@H](O)C[C@H]4CC(=O)CCC4(C)C3C[C@H](O)C12C</smiles> <smiles>CC(C)CCCC(C)C1CCC2C3[C@H](O)C[C@H]4CC(=O)CCC4(C)C3C[C@H](O)C12C</smiles> is 7alpha,12alpha-Dihydroxy-5alpha-cholestan-3-one. It is also related to or classified as 3-oxo-5alpha-steroid  . It is also related to or classified as cholestanoid .


The molecule <smiles>Nc1ccn(C[C@@H](CO)OCP(O)(O)=O)c(=O)n1</smiles> <smiles>Nc1ccn(C[C@@H](CO)OCP(O)(O)=O)c(=O)n1</smiles> is cytosine substituted at the 1 position by a 3-hydroxy-2-(phosphonomethoxy)propyl group (S configuration). A nucleoside analogue, it is an injectable antiviral used for the treatment of cytomegalovirus (CMV) retinitis in AIDS patients. It has the role of antineoplastic agent . It has the role of antiviral drug . It has the role of photosensitizing agent . It has the role of anti-HIV agent . It is a conjugate acid of cidofovir(1-) . It is a conjugate acid of cidofovir(2-) . It is also related to or classified as phosphonic acids , pyrimidone .


The molecule <smiles>CNC(=O)ON=C(C)SC</smiles> <smiles>CNC(=O)ON=C(C)SC</smiles> is A carbamate ester obtained by the formal condensation of  methylcarbamic acid with the hydroxy group of  1-(methylsulfanyl)acetaldoxime. It has the role of acaricide . It has the role of insecticide . It has the role of nematicide . It has the role of agrochemical . It has the role of xenobiotic . It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of environmental contaminant . Its functional parent is 1-(methylsulfanyl)acetaldoxime . Its functional parent is methylcarbamic acid . It is also related to or classified as aliphatic sulfide , carbamate ester .


The molecule <smiles>O1C=2C(C(=O)C=C1C3=CC(O)=C(O)C=C3)=C(O)C=C(OC)C2</smiles> <smiles>O1C=2C(C(=O)C=C1C3=CC(O)=C(O)C=C3)=C(O)C=C(OC)C2</smiles> is Luteolin 7-methyl ether. It is a conjugate acid of luteolin-5-olate 7-methyl ether . It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCOC(=O)N(C)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12</smiles> <smiles>CCCCOC(=O)N(C)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12</smiles> is furathiocarb. It has the role of agrochemical . It has the role of carbamate insecticide . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It is also related to or classified as carbamate ester , 1-benzofurans .


The molecule <smiles>O1C(O)[C@H](O)[C@H](OC(CC)=O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-]</smiles> <smiles>O1C(O)[C@H](O)[C@H](OC(CC)=O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-]</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of 3''-O-butanoyl-ADP-D-ribose; major species at pH 7.3. Its functional parent is ADP-D-ribose(2-) . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>OCC(O)c1ccc(O)c(O)c1</smiles> <smiles>OCC(O)c1ccc(O)c(O)c1</smiles> is A tetrol composed of ethyleneglycol having a 3,4-dihydroxyphenyl group at the 1-position. It has the role of metabolite . It has the role of mouse metabolite . It is also related to or classified as catechols  . It is also related to or classified as tetrol .


The molecule <smiles>COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=C(C(Cl)=NN2C)C2=NOCC(C)O2)=N1</smiles> <smiles>COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=C(C(Cl)=NN2C)C2=NOCC(C)O2)=N1</smiles> is 3-chloro-N-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]-1-methyl-4-(5-methyl-5,6-dihydro-1,4,2-dioxazin-3-yl)-1H-pyrazole-5-sulfonamide.   It is also related to or classified as organochlorine compound  .    It is also related to or classified as N-sulfonylurea  . It is also related to or classified as pyrazoles , aromatic ether , pyrimidines , diether , tertiary amino compound , dioxazine .


The molecule <smiles>N=1C(N(C[C@H](OCP(=O)([O-])[O-])CO)C=CC1N)=O</smiles> <smiles>N=1C(N(C[C@H](OCP(=O)([O-])[O-])CO)C=CC1N)=O</smiles> is the dianion obtained by removal of two protons from the phosphonic acid group of cidofovir. It is also related to or classified as pyrimidone , organophosphonate oxoanion .


The molecule <smiles>CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C</smiles> <smiles>CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C</smiles> is A erythromycin derivative that is erythromycin A in which the hydroxy group at position 3R is substituted by a (4-ethoxy-4-oxobutanoyl)oxy group. It is used for the treatment of a wide variety of bacterial infections. Its functional parent is erythromycin A . It is also related to or classified as ethyl ester  . It is also related to or classified as succinate ester , cyclic ketone , erythromycin derivative .


The molecule <smiles>OS(N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)OC2OC([C@H]([C@@H]([C@H]2O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)OC4OC([C@H]([C@@H]([C@H]4O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6O)O)C(=O)O)CO)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)O[C@H]7[C@@H]([C@H](C(OC7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8COS(O)(=O)=O)O)NS(O)(=O)=O)O)O)O)(=O)=O</smiles> <smiles>OS(N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)OC2OC([C@H]([C@@H]([C@H]2O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)OC4OC([C@H]([C@@H]([C@H]4O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6O)O)C(=O)O)CO)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)O[C@H]7[C@@H]([C@H](C(OC7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8COS(O)(=O)=O)O)NS(O)(=O)=O)O)O)O)(=O)=O</smiles> is A heparin octasaccharide consisting of 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DHexA-GlcNSO3-HexA-GlcNSO3(6SO4)-HexA-GlcNSO3(6SO4)-HexA-GlcNSO3(6SO4). It is also related to or classified as heparin octasaccharide , oligosaccharide sulfate , amino octasaccharide .


The molecule <smiles>O[As](O)(=O)c1ccc(cc1)\N=N\c1ccc(cc1)[As](O)(O)=O</smiles> <smiles>O[As](O)(=O)c1ccc(cc1)\N=N\c1ccc(cc1)[As](O)(O)=O</smiles> is the monoazo compound formed from arsanilic acid. It is used as an immunologic research tool. It has the role of allergen . It has the role of hapten . Its functional parent is arsanilic acid . It is also related to or classified as organoarsonic acid , monoazo compound .


The molecule <smiles>C[N+](C)([O-])CCCN1c2ccccc2Sc2ccc(Cl)cc12</smiles> <smiles>C[N+](C)([O-])CCCN1c2ccccc2Sc2ccc(Cl)cc12</smiles> is an organochlorine compound that is chlorpromazine in which the acyclic tertiary amino group has been converted into the corresponding N-oxide. It has the role of metabolite . Its functional parent is chlorpromazine . It is also related to or classified as tertiary amine oxide  . It is also related to or classified as organochlorine compound  . It is also related to or classified as phenothiazines .


The molecule <smiles>N=1C(N(C[C@H](OCP(=O)([O-])O)CO)C=CC1N)=O</smiles> <smiles>N=1C(N(C[C@H](OCP(=O)([O-])O)CO)C=CC1N)=O</smiles> is A organophosphonate oxoanion obtained by removal of a proton from the phosphonate group of cidofovir. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of cidofovir(2-) . It is also related to or classified as organophosphonate oxoanion .


The molecule <smiles>[H][C@]12CN3CCCC[C@@]3([H])[C@]([H])(CN3C(=O)CCC[C@]13[H])C2</smiles> <smiles>[H][C@]12CN3CCCC[C@@]3([H])[C@]([H])(CN3C(=O)CCC[C@]13[H])C2</smiles> is the delta-lactam obtained by formal oxidation at the 2-position of sparteine. The major alkaloid from the seeds of Lupinus exaltatus, L. mexicanus and L. rotundiflorus, it is among the most important of the tetracyclic quinolizidine alkaloids.  It is also related to or classified as tertiary amine  . It is also related to or classified as delta-lactam  . It is also related to or classified as quinolizidine alkaloid .


The molecule <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(OC)C(=O)C3=C(O)C2)C4=CC=C(O)C=C4)C</smiles> <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(OC)C(=O)C3=C(O)C2)C4=CC=C(O)C=C4)C</smiles> is Isokaempferide 7-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H]C(=O)CS(N)(=O)=O</smiles> <smiles>[H]C(=O)CS(N)(=O)=O</smiles> is an aldehyde that is acetaldehyde substituted by a sulfamoyl group at position 2. It has the role of bacterial metabolite . It is also related to or classified as aldehyde  . It is also related to or classified as sulfonamide  .


The molecule <smiles>[H][C@@]12CC[C@@]3(C[C@]1(CC3=C)CC[C@]1([H])[C@@](C)(CCC[C@@]21C)C([O-])=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@@]12CC[C@@]3(C[C@]1(CC3=C)CC[C@]1([H])[C@@](C)(CCC[C@@]21C)C([O-])=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of rebaudioside B. The major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>FC(F)(F)C1=CC(NC=C([N+]([O-])=O)C(OCC)=O)=CC(=C1)C(F)(F)F</smiles> <smiles>FC(F)(F)C1=CC(NC=C([N+]([O-])=O)C(OCC)=O)=CC(=C1)C(F)(F)F</smiles> is ethyl 3-[3,5-di(trifluoromethyl)anilino]-2-nitroacrylate. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OS(O[C@H]1[C@@H](O[C@H]([C@H]([C@@H]1O)O[C@H]2O[C@@H]([C@H]([C@@H]([C@H]2NS(O)(=O)=O)O)O[C@@H]3O[C@H]([C@H]([C@@H]([C@H]3OS(O)(=O)=O)O)O[C@H]4O[C@@H]([C@H]([C@@H]([C@H]4NS(O)(=O)=O)O)O[C@@H]5O[C@H]([C@H]([C@@H]([C@H]5OS(O)(=O)=O)O)O[C@H]6O[C@@H]([C@H]([C@@H]([C@H]6NS(O)(=O)=O)O)O[C@@H]7OC(=C[C@@H]([C@H]7OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8COS(O)(=O)=O)O)NS(O)(=O)=O)O)(=O)=O</smiles> <smiles>OS(O[C@H]1[C@@H](O[C@H]([C@H]([C@@H]1O)O[C@H]2O[C@@H]([C@H]([C@@H]([C@H]2NS(O)(=O)=O)O)O[C@@H]3O[C@H]([C@H]([C@@H]([C@H]3OS(O)(=O)=O)O)O[C@H]4O[C@@H]([C@H]([C@@H]([C@H]4NS(O)(=O)=O)O)O[C@@H]5O[C@H]([C@H]([C@@H]([C@H]5OS(O)(=O)=O)O)O[C@H]6O[C@@H]([C@H]([C@@H]([C@H]6NS(O)(=O)=O)O)O[C@@H]7OC(=C[C@@H]([C@H]7OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8COS(O)(=O)=O)O)NS(O)(=O)=O)O)(=O)=O</smiles> is A heparin octasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose joined in sequence by alpha-(1->4) linkages. Sequence: DUAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S. It is also related to or classified as heparin octasaccharide , oligosaccharide sulfate , amino octasaccharide .


The molecule <smiles>O(C(C(O)C1=CC(OC)=C(O)C=C1)CO)C2=C(OC)C=C(C=C2OC)C=3OC=4C(C(=O)C3)=C(O)C=C(O)C4</smiles> <smiles>O(C(C(O)C1=CC(OC)=C(O)C=C1)CO)C2=C(OC)C=C(C=C2OC)C=3OC=4C(C(=O)C3)=C(O)C=C(O)C4</smiles> is 2-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-5,7-dihydroxychromen-4-one. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>N1(C2=C(C(N)=NC=N2)N=C1)CCOCP(O)(=O)O</smiles> <smiles>N1(C2=C(C(N)=NC=N2)N=C1)CCOCP(O)(=O)O</smiles> is A member of the class of phosphonic acids that is methylphosphonic acid in which one of the methyl hydrogens has been replaced by a 2-(6-amino-9H-purin-9-yl)ethoxy group. An inhibitor of HIV-1 reverse transcriptase, the bis(t-butoxycarbonyloxymethyl) ester (dipivoxil ester) prodrug is used to treat chronic hepatitis B viral infection. It has the role of antiviral drug . It has the role of drug metabolite . It has the role of nephrotoxic agent . It has the role of HIV-1 reverse transcriptase inhibitor . It has the role of DNA synthesis inhibitor . Its functional parent is adenine . It is a conjugate acid of adefovir(1-) . It is also related to or classified as 6-aminopurines  . It is also related to or classified as ether  . It is also related to or classified as phosphonic acids .


The molecule <smiles>NC(=O)NC(=O)c1ccccc1</smiles> <smiles>NC(=O)NC(=O)c1ccccc1</smiles> is an N-acylurea that is urea in which one of the hydrogens is replaced by a benzoyl group. It is also related to or classified as N-acylurea .


The molecule <smiles>O1C(OC2C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)C(O)C(O)C1CO</smiles> <smiles>O1C(OC2C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)C(O)C(O)C1CO</smiles> is 3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@H](CN1CCC(CC2=CC=CC=C2)CC1)[C@@H](O)C1=CC=C(O)C=C1</smiles> <smiles>C[C@@H](CN1CCC(CC2=CC=CC=C2)CC1)[C@@H](O)C1=CC=C(O)C=C1</smiles> is A member of the class of piperidines that is 4-benzylpiperidine substituted by a 3-hydroxy-3-(4-hydroxyphenyl)-2-methylpropyl group at position 1 (the 1R,2S-stereoisomer). It is a potent antagonist of the GluN2B subunit of the N-methyl-D-aspartate (NMDA) receptor. It has the role of antidepressant . It has the role of anticonvulsant . It has the role of NMDA receptor antagonist . It has the role of neuroprotective agent .   It is also related to or classified as phenols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as benzenes , piperidines , tertiary amino compound .


The molecule <smiles>[C@]123[C@]([C@]4([C@@]([C@](CCC4)(C)C(O[C@@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O)O)CO)=O)(CC1)[H])C)(CC[C@@](C2)(O[C@H]6[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@@H]([C@H]7O)O)CO)[C@H]([C@H](O)[C@H](O6)CO)O[C@@H]8O[C@@H]([C@@H](O)[C@@H]([C@H]8O)O)CO)C(C3)=C)[H]</smiles> <smiles>[C@]123[C@]([C@]4([C@@]([C@](CCC4)(C)C(O[C@@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O)O)CO)=O)(CC1)[H])C)(CC[C@@](C2)(O[C@H]6[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@@H]([C@H]7O)O)CO)[C@H]([C@H](O)[C@H](O6)CO)O[C@@H]8O[C@@H]([C@@H](O)[C@@H]([C@H]8O)O)CO)C(C3)=C)[H]</smiles> is A rebaudioside that is rubusoside in which the hydroxy groups at positions 3 and 4 of the beta-D-glucopyranosyloxy group at the 13alpha position have both been converted to the corresponding beta-D-glucopyranoside. It has the role of sweetening agent . Its functional parent is rubusoside . Its functional parent is beta-D-Glcp-(1->2)-[beta-D-Glcp-(1->3)]-beta-D-Glcp .  It is also related to or classified as beta-D-glucoside  . It is also related to or classified as rebaudioside .


The molecule <smiles>O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O[C@H]2O[C@@H]([C@H]([C@@H]([C@H]2NS(O)(=O)=O)O)O[C@@H]3O[C@H]([C@H]([C@@H]([C@H]3OS(O)(=O)=O)O)O[C@H]4O[C@@H]([C@H]([C@@H]([C@H]4NS(O)(=O)=O)O)O[C@@H]5O[C@H]([C@H]([C@@H]([C@H]5OS(O)(=O)=O)O)O[C@H]6O[C@@H]([C@H]([C@@H]([C@H]6NS(O)(=O)=O)O)O[C@@H]7OC(=C[C@@H]([C@H]7OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8COS(O)(=O)=O)O)NS(O)(=O)=O)O</smiles> <smiles>O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O[C@H]2O[C@@H]([C@H]([C@@H]([C@H]2NS(O)(=O)=O)O)O[C@@H]3O[C@H]([C@H]([C@@H]([C@H]3OS(O)(=O)=O)O)O[C@H]4O[C@@H]([C@H]([C@@H]([C@H]4NS(O)(=O)=O)O)O[C@@H]5O[C@H]([C@H]([C@@H]([C@H]5OS(O)(=O)=O)O)O[C@H]6O[C@@H]([C@H]([C@@H]([C@H]6NS(O)(=O)=O)O)O[C@@H]7OC(=C[C@@H]([C@H]7OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8COS(O)(=O)=O)O)NS(O)(=O)=O)O</smiles> is A heparin octasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS6S-GlcA-GlcNS6S. It is also related to or classified as heparin octasaccharide , oligosaccharide sulfate , amino octasaccharide .


The molecule <smiles>[C@H]1(C(N(C1)[C@H](C=2C=CC(=CC2)O)C(=O)[O-])=O)NC([C@@H](C3=CC=C(C=C3)OCC[C@H](C([O-])=O)[NH3+])NO)=O</smiles> <smiles>[C@H]1(C(N(C1)[C@H](C=2C=CC(=CC2)O)C(=O)[O-])=O)NC([C@@H](C3=CC=C(C=C3)OCC[C@H](C([O-])=O)[NH3+])NO)=O</smiles> is major species at pH 7.3. It is also related to or classified as alpha-amino-acid zwitterion  .


The molecule <smiles>C1=2C(N=CN1CCOCP(O)([O-])=O)=C(N=CN2)N</smiles> <smiles>C1=2C(N=CN1CCOCP(O)([O-])=O)=C(N=CN2)N</smiles> is A organophosphonate oxoanion obtained by removal of a proton from the phosphonate group of adefovir, a nucleoside reverse transcriptase inhibitor. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as organophosphonate oxoanion .


The molecule <smiles>O=C1N[C@H](C(=O)N2[C@]1(OC)CCC2)CC(C)C</smiles> <smiles>O=C1N[C@H](C(=O)N2[C@]1(OC)CCC2)CC(C)C</smiles> is Gallaecimonamide B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[O-]C([C@]1([C@@]2([C@]([C@]3([C@]4(C[C@@](O)(CC3)C(C4)=C)CC2)[H])(CCC1)C)[H])C)=O</smiles> <smiles>[O-]C([C@]1([C@@]2([C@]([C@]3([C@]4(C[C@@](O)(CC3)C(C4)=C)CC2)[H])(CCC1)C)[H])C)=O</smiles> is A monocarboxylic acid anion that is the conjugate base of steviol, obtained by deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O[C@H]2O[C@@H]([C@H]([C@@H]([C@H]2NC(=O)C)O)O[C@@H]3O[C@H]([C@H]([C@@H]([C@H]3O)O)O[C@H]4O[C@@H]([C@H]([C@@H]([C@H]4NS(O)(=O)=O)O)O[C@@H]5O[C@H]([C@H]([C@@H]([C@H]5OS(O)(=O)=O)O)O[C@H]6O[C@@H]([C@H]([C@@H]([C@H]6NS(O)(=O)=O)O)O[C@@H]7OC(=C[C@@H]([C@H]7OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8COS(O)(=O)=O)O)NS(O)(=O)=O)OS(O)(=O)=O</smiles> <smiles>O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O[C@H]2O[C@@H]([C@H]([C@@H]([C@H]2NC(=O)C)O)O[C@@H]3O[C@H]([C@H]([C@@H]([C@H]3O)O)O[C@H]4O[C@@H]([C@H]([C@@H]([C@H]4NS(O)(=O)=O)O)O[C@@H]5O[C@H]([C@H]([C@@H]([C@H]5OS(O)(=O)=O)O)O[C@H]6O[C@@H]([C@H]([C@@H]([C@H]6NS(O)(=O)=O)O)O[C@@H]7OC(=C[C@@H]([C@H]7OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8COS(O)(=O)=O)O)NS(O)(=O)=O)OS(O)(=O)=O</smiles> is A heparin octasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, alpha-L-idopyranuronosyl, 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA-GlcNAc6S-GlcA-GlcNS3S6S. It is also related to or classified as heparin octasaccharide , oligosaccharide sulfate , amino octasaccharide .


The molecule <smiles>O1C(C1C(O)=O)C2=CC=CC=C2</smiles> <smiles>O1C(C1C(O)=O)C2=CC=CC=C2</smiles> is 3-phenyloxirane-2-carboxylic acid. It is also related to or classified as epoxide  . It is also related to or classified as carboxylic acid  .


The molecule <smiles>NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O</smiles> <smiles>NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O</smiles> is an iodothyronine compound having iodo substituents at the 3-, 3'-, 5- and 5'-positions. It has the role of mitogen . It is also related to or classified as iodophenol  .  It is also related to or classified as 2-halophenol  . It is also related to or classified as iodothyronine , tyrosine derivative , non-proteinogenic alpha-amino acid .


The molecule <smiles>O=C([C@]1([C@@]2([C@]([C@]3([C@]4(C[C@@](CC3)(C(C4)=C)O[C@H]5[C@H](O)[C@H]([C@H](O)[C@H](O5)CO)O)CC2)[H])(CCC1)C)[H])C)[O-]</smiles> <smiles>O=C([C@]1([C@@]2([C@]([C@]3([C@]4(C[C@@](CC3)(C(C4)=C)O[C@H]5[C@H](O)[C@H]([C@H](O)[C@H](O5)CO)O)CC2)[H])(CCC1)C)[H])C)[O-]</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of steviolmonoside. The major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8COS(O)(=O)=O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@H]9C(=O)O)O[C@H]%10[C@@H]([C@H]([C@H](O[C@@H]%10COS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O</smiles> <smiles>N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8COS(O)(=O)=O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@H]9C(=O)O)O[C@H]%10[C@@H]([C@H]([C@H](O[C@@H]%10COS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O</smiles> is A heparin decasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by alpha-(1->4) linkages. Sequence: DUAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S. It is also related to or classified as heparin decasaccharide , oligosaccharide sulfate , amino decasaccharide .


The molecule <smiles>CC1=NCCO1</smiles> <smiles>CC1=NCCO1</smiles> is A 5-membered heterocyclic compound, which is substituted in the 2-position with a methyl group and which is often used as a monomer in polymerisation reactions. It is also related to or classified as oxazoline .


The molecule <smiles>COC(=O)c1c(OC)cc2cc3C(=O)[C@@]4(O)C(=O)C(OC)=CC(=O)[C@@]4(OC)C(=O)c3c(O)c2c1C</smiles> <smiles>COC(=O)c1c(OC)cc2cc3C(=O)[C@@]4(O)C(=O)C(OC)=CC(=O)[C@@]4(OC)C(=O)c3c(O)c2c1C</smiles> is tetracenomycin X. It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as methyl ester  . It is also related to or classified as tetracenomycin .


The molecule <smiles>O1C(C(C2=C1C=C(O)C3=C2N(C4=C(C3=O)C=CC(O)=C4OC)C)C=5C(O)=C6C(N(C7=C(C6=O)C=CC(OC)=C7OC)C)=CC5OC)C(O)(C)C</smiles> <smiles>O1C(C(C2=C1C=C(O)C3=C2N(C4=C(C3=O)C=CC(O)=C4OC)C)C=5C(O)=C6C(N(C7=C(C6=O)C=CC(OC)=C7OC)C)=CC5OC)C(O)(C)C</smiles> is Citbismine C. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>O=C([C@]1([C@@]2([C@]([C@]3([C@]4(C[C@@](CC3)(C(C4)=C)O[C@H]5[C@H](O[C@H]6[C@H](O)[C@H]([C@H](O)[C@H](O6)CO)O)[C@H]([C@H](O)[C@H](O5)CO)O)CC2)[H])(CCC1)C)[H])C)[O-]</smiles> <smiles>O=C([C@]1([C@@]2([C@]([C@]3([C@]4(C[C@@](CC3)(C(C4)=C)O[C@H]5[C@H](O[C@H]6[C@H](O)[C@H]([C@H](O)[C@H](O6)CO)O)[C@H]([C@H](O)[C@H](O5)CO)O)CC2)[H])(CCC1)C)[H])C)[O-]</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of steviolbioside. The major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCCCC</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCCCC</smiles> is an alkylglucosinolate that is the conjugate base of pentylglucosinolic acid. It is also related to or classified as alkylglucosinolate .


The molecule <smiles>N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8COS(O)(=O)=O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@H]9C(=O)O)O[C@H]%10[C@@H]([C@H]([C@H](O[C@@H]%10COS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)O)O</smiles> <smiles>N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8COS(O)(=O)=O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@H]9C(=O)O)O[C@H]%10[C@@H]([C@H]([C@H](O[C@@H]%10COS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)O)O</smiles> is A heparin decasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-b-D-GlcAp-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S. It is also related to or classified as heparin decasaccharide , oligosaccharide sulfate , amino decasaccharide .


The molecule <smiles>CCCCCCCCCCCCCCCC(O)CCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(O)CCCCCCCCC</smiles> is A secondary fatty alcohol that is pentacosane substituted by a hydroxy group at position 10. It has the role of plant metabolite . It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as pentacosanol .


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)C1=O</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)C1=O</smiles> is UDP-4-dehydro-6-deoxy-D-glucose. Its functional parent is UDP-D-glucose . It is a conjugate acid of UDP-4-dehydro-6-deoxy-D-glucose(2-) . It is also related to or classified as UDP-sugar  .


The molecule <smiles>O([C@@H]1C(O)[C@@H](OC([C@@H]1O)C)OCC2O[C@@H](OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)C(O)C(O)[C@@H]2O)[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO</smiles> <smiles>O([C@@H]1C(O)[C@@H](OC([C@@H]1O)C)OCC2O[C@@H](OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)C(O)C(O)[C@@H]2O)[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO</smiles> is Kaempferol 3-(3Rha-glucosylrutinoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C(OC)C(=C(O)C2)C(=O)/C=C/C3=CC=C(O)C=C3)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C(OC)C(=C(O)C2)C(=O)/C=C/C3=CC=C(O)C=C3)CO</smiles> is Helichrysin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8COS(O)(=O)=O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@@H]9C(=O)O)O[C@H]%10[C@@H]([C@H]([C@H](O[C@@H]%10COS(O)(=O)=O)O)NS(O)(=O)=O)OS(=O)(=O)O)O)O)NC(=O)C)O)O)O</smiles> <smiles>N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8COS(O)(=O)=O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@@H]9C(=O)O)O[C@H]%10[C@@H]([C@H]([C@H](O[C@@H]%10COS(O)(=O)=O)O)NS(O)(=O)=O)OS(=O)(=O)O)O)O)NC(=O)C)O)O)O</smiles> is A heparin decasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, alpha-L-idopyranuronosyl, 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA-GlcNAc6S-GlcA-GlcNS3S6S. It is also related to or classified as heparin decasaccharide , oligosaccharide sulfate , amino decasaccharide .


The molecule <smiles>C1(=CC([N+](=O)[O-])=C(C([N+](=O)[O-])=C1)C)NO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> <smiles>C1(=CC([N+](=O)[O-])=C(C([N+](=O)[O-])=C1)C)NO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is 4-hydroxylamino-2,6-dinitrotoluene-O-beta-D-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as nitrotoluene .


The molecule <smiles>[C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)O[C@@H]2C[C@@]3([C@](CC2)([C@]4(CC[C@]5([C@]([C@@]4(CC3)[H])(C[C@]6([C@@]5([C@@H]([C@]7(O6)CC[C@@H](CO7)C)C)[H])[H])[H])C)[H])C)[H])CO)O[C@@H]8O[C@@H]([C@H]([C@@H]([C@H]8O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)CO)O[C@@H]%10O[C@@H]([C@H]([C@@H]([C@H]%10O)O)O)CO</smiles> <smiles>[C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)O[C@@H]2C[C@@]3([C@](CC2)([C@]4(CC[C@]5([C@]([C@@]4(CC3)[H])(C[C@]6([C@@]5([C@@H]([C@]7(O6)CC[C@@H](CO7)C)C)[H])[H])[H])C)[H])C)[H])CO)O[C@@H]8O[C@@H]([C@H]([C@@H]([C@H]8O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)CO)O[C@@H]%10O[C@@H]([C@H]([C@@H]([C@H]%10O)O)O)CO</smiles> is A spirostanyl glycoside that is sarsasapogenin in which the hydroxy hydrogen at position 3 has been replaced by a beta-D-glucopyranosyl-(1->3)-[beta-D-xylopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranosyl moiety. It is isolated from Asparagus officinalis. It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of rat metabolite . Its functional parent is (25S)-5beta-spirostan-3beta-ol . It is also related to or classified as spirostanyl glycoside , cyclic ketal , tetrasaccharide derivative .


The molecule <smiles>O1C(C(O)C(O)C2=C1C3=C(N(C2=O)C)C(OC)=CC=C3)(C)C</smiles> <smiles>O1C(C(O)C(O)C2=C1C3=C(N(C2=O)C)C(OC)=CC=C3)(C)C</smiles> is Zanthodioline. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , oxacycle .


The molecule <smiles>CCN(CC)CCSCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@]23CCC(=O)[C@H]2[C@@]1(C)[C@H](C)CC3</smiles> <smiles>CCN(CC)CCSCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@]23CCC(=O)[C@H]2[C@@]1(C)[C@H](C)CC3</smiles> is A carbotricyclic compound that is pleuromutilin in which the hydroxyacetate group is replaced by a 2-{[2-(diethylamino)ethyl]sulfanyl}acetate group. An antibacterial drug, tiamulin is used in veterinary medicine (generally as its hydrogen fumarate salt) for the treatment of swine dysentery caused by Serpulina hyodysenteriae. It has the role of antibacterial drug . Its functional parent is Pleuromutilin . It is also related to or classified as organic sulfide  . It is also related to or classified as carboxylic ester  . It is also related to or classified as secondary alcohol  . It is also related to or classified as carbotricyclic compound , cyclic ketone , tertiary amino compound , tetracyclic diterpenoid , semisynthetic derivative .


The molecule <smiles>[H][C@@]1(C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C2=CC3=C(N2)C=CC=C3OC)C(=O)COP(O)(O)=O)CCNC1=O</smiles> <smiles>[H][C@@]1(C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C2=CC3=C(N2)C=CC=C3OC)C(=O)COP(O)(O)=O)CCNC1=O</smiles> is an indolecarboxamide resulting from the formal condensation of the carboxy group of 4-methoxy-1H-indole-2-carboxylic acid with the primary amino group of N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(phosphonooxy)butan-2-yl]-L-leucinamide. It is the phosphate prodrug of PF-00835231, an anticoronaviral agent. It has the role of EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor . It has the role of anticoronaviral agent . It has the role of prodrug . Its functional parent is PF-00835231 . It is also related to or classified as secondary carboxamide  .    It is also related to or classified as pyrrolidin-2-ones  . It is also related to or classified as phosphate monoester  . It is also related to or classified as L-leucine derivative , aromatic ether , indolecarboxamide .


The molecule <smiles>C(=C/CCCCCCCCCCCCC)\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O</smiles> <smiles>C(=C/CCCCCCCCCCCCC)\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O</smiles> is A digalactosylceramide consisting of an beta-D-galactosyl-(1->4)-beta-D-galactosyl moiety attached at position 1 of N-(pentacosanoyl)sphingosine via a glycosidic linkage. It has the role of mouse metabolite . It has the role of rat metabolite . Its functional parent is beta-lactose . Its functional parent is pentacosanoic acid . It is also related to or classified as digalactosylceramide .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OC(=CC(=O)C3C=C2)C4=CC(O)=C(O)C=C4)CO[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OC(=CC(=O)C3C=C2)C4=CC(O)=C(O)C=C4)CO[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> is 7,3',4'-Trihydroxyflavone 7-rutinoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>Cc1c(cccc1N=C=O)N=C=O</smiles> <smiles>Cc1c(cccc1N=C=O)N=C=O</smiles> is A toluene meta-diisocyanate in which the isocyanato groups are at positions 2 and 6 relative to the methyl group on the benzene ring. It has the role of allergen . It has the role of hapten . It is also related to or classified as toluene meta-diisocyanate .


The molecule <smiles>N[C@H]([C@@H](O)CC(=O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO</smiles> <smiles>N[C@H]([C@@H](O)CC(=O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO</smiles> is the open-chain form of neuraminic acid. It is a conjugate acid of neuraminate . It is also related to or classified as neuraminic acid .


The molecule <smiles>C1CCC(=C(/C=C/C(=C\C=C\C(=C\COC(CCCCCCCCCCCCC)=O)\C)/C)C1(C)C)C</smiles> <smiles>C1CCC(=C(/C=C/C(=C\C=C\C(=C\COC(CCCCCCCCCCCCC)=O)\C)/C)C1(C)C)C</smiles> is A retinyl ester obtained by formal condensation of the carboxy group of tetradecanoic acid with the hydroxy group of 9-cis-retinol. Its functional parent is 9-cis-retinol . It is also related to or classified as 9-cis-retinyl ester  . It is also related to or classified as tetradecanoate ester  . It is also related to or classified as retinyl ester  .


The molecule <smiles>[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\C=C\CCCCCCCC(C)C)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\C=C\CCCCCCCC(C)C)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by an 11-methyldodec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has the role of antimicrobial agent . It is also related to or classified as nucleoside  .


The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A disaccharide consisting of beta-D-galactopyranose having a D-galactopyranosyl residue attached at the 4-position via an alpha-linkage. It is also related to or classified as alpha-D-Gal-(1->4)-D-Gal  .


The molecule <smiles>[Mn++]</smiles> <smiles>[Mn++]</smiles> is A divalent metal cation in which the metal is manganese. It has the role of cofactor .  It is also related to or classified as monoatomic dication  . It is also related to or classified as manganese cation , divalent metal cation .


The molecule <smiles>Cc1ccc(cc1N=C=O)N=C=O</smiles> <smiles>Cc1ccc(cc1N=C=O)N=C=O</smiles> is A toluene meta-diisocyanate in which the isocyanato groups are at positions 2 and 4 relative to the methyl group on the benzene ring. It has the role of allergen . It has the role of hapten . It is also related to or classified as toluene meta-diisocyanate .


The molecule <smiles>O1C(C=2NC(=O)C(=CC2)C#N)=CC=C1</smiles> <smiles>O1C(C=2NC(=O)C(=CC2)C#N)=CC=C1</smiles> is 6-(2-furyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile. It is also related to or classified as nitrile  . It is also related to or classified as pyridines .


The molecule <smiles>N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O</smiles> <smiles>N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O</smiles> is the alpha-amino-acid anion resulting from the removal of the proton from the carboxylic acid group of L-thyroxine.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>Nc1ccc(N=Nc2cccc(c2)N=Nc2ccc(N)cc2N)c(N)c1</smiles> <smiles>Nc1ccc(N=Nc2cccc(c2)N=Nc2ccc(N)cc2N)c(N)c1</smiles> is A bis(azo) compound that is 1,1'-(1,3-phenylene)bis(diazene) in which both azene hydrogens are replaced by 2,4-diaminophenyl groups. A metachromatic dye which stains acid mucins yellow. It is also a constituent of Papanicolaou's EA solutions, used for cervical, and other smears. Its dihydrochloride salt is also a biological dye known as Bismark brown Y. It has the role of fluorochrome . It has the role of histological dye . It is also related to or classified as azobenzenes  . It is also related to or classified as tetramine , bis(azo) compound , substituted aniline .


The molecule <smiles>[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\C=C\CCCCCCCCC(C)C)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\C=C\CCCCCCCCC(C)C)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a 12-methyltridec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has the role of antimicrobial agent . It is also related to or classified as nucleoside  .


The molecule <smiles>CO[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>CO[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A cyclitol ether formed by etherification of the 5-hydroxy group of 1D-chiro-inositol. It has the role of plant metabolite . Its functional parent is 1D-chiro-inositol . It is also related to or classified as cyclitol ether .


The molecule <smiles>C(=C/CCCCCCCCCCCCC)\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O</smiles> <smiles>C(=C/CCCCCCCCCCCCC)\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O</smiles> is A digalactosylceramide consisting of an alpha-D-galactosyl-(1->4)-beta-D-galactosyl moiety attached at position 1 of N-(pentacosanoyl)sphingosine via a glycosidic linkage. It has the role of mouse metabolite . It has the role of rat metabolite . Its functional parent is pentacosanoic acid . Its functional parent is alpha-D-Galp-(1->4)-beta-D-Galp . It is also related to or classified as alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1<->1')-ceramide(d18:1(4E))  . It is also related to or classified as digalactosylceramide .


The molecule <smiles>C1CN([C@@]1(C([O-])=O)[H])C(=O)C</smiles> <smiles>C1CN([C@@]1(C([O-])=O)[H])C(=O)C</smiles> is (2S)-N-acetylazetidine-2-carboxylate. Its functional parent is (S)-azetidine-2-carboxylate zwitterion .  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as N-acetyl-amino acid .


The molecule <smiles>[Re](=O)(=O)(=O)[O-].[K+]</smiles> <smiles>[Re](=O)(=O)(=O)[O-].[K+]</smiles> is Potassium perrhenate. It has the role of NMR chemical shift reference compound . It is also related to or classified as inorganic molecular entity .


The molecule <smiles>C[C@H]1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@]2(C)[C@H]1CCC2=O</smiles> <smiles>C[C@H]1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@]2(C)[C@H]1CCC2=O</smiles> is A pseudoguaianolide that is decahydroazuleno[6,5-b]furan-2(3H)-one substituted by an oxo group at position 5, methyl groups at positions 4a and 8 and a methylidene group at position 3. It has been isolated from the aerial parts of Inula hupehensis. It has the role of metabolite . It has the role of anti-inflammatory agent . It has the role of plant metabolite .  It is also related to or classified as gamma-lactone  . It is also related to or classified as organic heterotricyclic compound , cyclic ketone , pseudoguaianolide .


The molecule <smiles>OC(=O)CF</smiles> <smiles>OC(=O)CF</smiles> is A haloacetic acid that is acetic acid in which one of the methyl hydrogens is substituted by fluorine. It has the role of EC 4.2.1.3 (aconitate hydratase) inhibitor . It is a conjugate acid of fluoroacetate . It is also related to or classified as haloacetic acid  . It is also related to or classified as organofluorine compound  .


The molecule <smiles>Cl.Cl.Nc1ccc(N=Nc2cccc(c2)N=Nc2ccc(N)cc2N)c(N)c1</smiles> <smiles>Cl.Cl.Nc1ccc(N=Nc2cccc(c2)N=Nc2ccc(N)cc2N)c(N)c1</smiles> is A hydrochloride that is the dihydrochloride of 4,4'-[1,3-phenylenebis(diazene-2,1-diyl)]di(benzene-1,3-diamine). Bismarck brown Y is a metachromatic dye which stains acid mucins yellow. It is also a constituent of Papanicolaou's EA solutions, used for cervical, and other smears. It has the role of allergen . It has the role of fluorochrome . It has the role of histological dye . It is also related to or classified as hydrochloride .


The molecule <smiles>CCSc1ccc2Sc3ccccc3N(CCCN3CCN(C)CC3)c2c1</smiles> <smiles>CCSc1ccc2Sc3ccccc3N(CCCN3CCN(C)CC3)c2c1</smiles> is A member of the class of phenothiazines that is perazine substituted by a ethylsulfanyl group at position 2. It has the role of phenothiazine antipsychotic drug . It has the role of histamine antagonist . It has the role of serotonergic antagonist . It has the role of dopaminergic antagonist . It has the role of muscarinic antagonist . It has the role of antiemetic . Its functional parent is perazine . It is also related to or classified as phenothiazines , N-methylpiperazine .


The molecule <smiles>C1(C[C@](CC=C1C)(C(C)=C)[H])OO</smiles> <smiles>C1(C[C@](CC=C1C)(C(C)=C)[H])OO</smiles> is (4R)-Limonene hydroperoxide where the hydroperoxy group is located at position 2 of the limonene skeleton; one of the two main allergenic hydroperoxides formed by autoxidation of (4R)-limonene. It has the role of allergen . It is also related to or classified as (4R)-limonene hydroperoxide .


The molecule <smiles>[H][C@]12CCCC(=O)N1C[C@H]1C[C@@H]2C[NH+]2CC[C@H](O)C[C@]12[H]</smiles> <smiles>[H][C@]12CCCC(=O)N1C[C@H]1C[C@@H]2C[NH+]2CC[C@H](O)C[C@]12[H]</smiles> is conjugate acid of 13-hydroxylupanine. It is a conjugate acid of 13-hydroxylupanine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CC(=O)C1=CC=CO1</smiles> is a furan carrying an acetyl substituent at the 2-position. Used in the production of the antibiotic cefuroxime (CHEBI:3515). It is a member of furans, a methyl ketone and an aromatic ketone.


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](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)O[C@H]6[C@H]([C@H](O[C@H]([C@@H]6O)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)O)O)CO)CO)O)CO)CO)O)CO)CO)O)O</smiles> is a member of the class of neuraminic acids that is neuraminic acid attached in sequence to beta-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl, beta-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl, beta-D-galactopyranosyl, and beta-D-glucopyranose units by (2->3), (1->4), (1->3), (1->4), 1->3), and (1->4) glycosidic linkages, respectively. It is a member of neuraminic acids and an amino heptasaccharide.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC=CC=C1N=NC2=CC(=C(C=C2)N=NC3=C(C=CC4=CC=CC=C43)O)C</smiles> is a bis(azo) compound that is 2-naphthol substituted at position 1 by a {2-methyl-4-[(2-methylphenyl)diazenyl]phenyl}diazenyl group. A fat-soluble dye predominantly used for demonstrating triglycerides in frozen sections, but which may also stain some protein bound lipids in paraffin sections. It has a role as a histological dye, a fluorochrome and a carcinogenic agent. It is a bis(azo) compound, a member of naphthols and a member of azobenzenes. It derives from a 2-naphthol.


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[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)O)[C@H](C(=O)NCCC(=O)NCCS)O</smiles> is an adenosine 5'-phosphate derivative that has the structure of coenzyme A dephosphorylated at C-3' and with a 5''-phospho-D-ribosyl substituent at C-2'. It derives from a coenzyme A. It is a conjugate acid of a 2'-(5''-phosphoribosyl)-3'-dephospho-CoA(4-).


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[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)O[C@H]4[C@@H]([C@H](O[C@H]([C@@H]4O)O)CO)O)CO)O)CO)O)CO)O)O</smiles> is an amino tetrasaccharide consisting of 2-acetamido-beta-D-galactopyranosyl, alpha-D-galactopyranosyl, beta-D-galactopyranosyl and beta-D-glucopyranosyl residues joined in sequence by (1->3) glycosidic bonds. It is an amino tetrasaccharide and a member of acetamides.


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[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)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O</smiles> is a six-membered branched glucosamine oligosaccharide consisting of five D-mannosyl residues and one N-acetylglucosamine residue (the latter being located at the reducing end). An intermediate glycan structure of glycosylated proteins. It is a glucosamine oligosaccharide and an amino hexasaccharide.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCC3</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCC3</smiles> is 1-[(4R,7S,8S)-5-[cyclobutyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)[O-])NO</smiles> is a monocarboxylic acid anion, obtained by removal of a proton from the carboxylic acid group of N-hydroxy-L-isoleucine. It is a monocarboxylic acid anion, a member of hydroxylamines and a N-hydroxy-alpha-amino-acid anion. It is a conjugate base of a N-hydroxy-L-isoleucine.


The molecule <smiles>C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@@H](C(=O)O)[NH3+]</smiles> is an alpha-amino-acid cation that is the conjugate acid of L-pyrrolysine, obtained by deprotonation of the alpha-amino group. It is a conjugate acid of a L-pyrrolysine.


The molecule <smiles>C1=CC=C(C=C1)C(=O)C(=O)[O-]</smiles> is a member of the class of glyoxylates, that is obtained by removal of a proton from the carboxylic acid group of phenylglyoxylic acid. It has a role as a human xenobiotic metabolite. It derives from a glyoxylate. It is a conjugate base of a phenylglyoxylic acid.


The molecule <smiles>CCCC[C@@H](C(=O)[O-])N</smiles> is an L-alpha-amino acid anion that is the conjugate base of L-norleucine. It derives from a hexanoate. It is a conjugate base of a L-norleucine.


The molecule <smiles>C1[C@@H]2C=C[C@H]1[C@H]3[C@@H]2[C@]4(C(=C([C@@]3(C4(Cl)Cl)Cl)Cl)Cl)Cl</smiles> is an organochlorine compound resulting from the Diels-Alder reaction of hexachlorocyclopentadiene with norbornadiene. A proinsecticide (by epoxidation of the non-chlorinated double bond to give dieldrin), it was widely used as an insecticide before being banned in the 1970s as a persistent organic pollutant. It has a role as a persistent organic pollutant and a proinsecticide. It is an organochlorine insecticide and an organochlorine compound.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is 4,4,4-trifluoro-N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)[C@@H](C(=O)O)[NH3+]</smiles> is the L-enantiomer of valinium. It has a role as a plant metabolite. It is a conjugate acid of a L-valine. It is an enantiomer of a D-valinium.


The molecule <smiles>CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)O)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)[NH+](C)C)O)(C)O)C)C)O)(C)O</smiles> is an erythromycin cation that is the conjugate acid of erythromycin C, arising from protonation of the tertiary amino group on the 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residue; major species at pH 7.3. It is a conjugate acid of an erythromycin C.


The molecule <smiles>C1=CC=C2C(=C1)C=CC(=C2SSC3=C(C=CC4=CC=CC=C43)O)O</smiles> is an organic disulfide obtained by oxidative dimerisation of 1-sulfanylnaphthalen-2-ol. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is an organic disulfide and a member of naphthols.


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O)O)O)O)O</smiles> is a disaccharide that is D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-galactopyranoside. It is a glycoside, a galactooligosaccharide, a beta-D-galactoside and a glycosylgalactose.


The molecule <smiles>CC(=O)OC1=CC=C(C=C1)O</smiles> is a phenyl acetate obtained by formal condensation of the carboxy group of acetic acid with one of the hydroxy groups of hydroquinone. It has a role as a mouse metabolite. It is an acetate ester and a member of phenyl acetates. It derives from a hydroquinone.