The molecule <smiles>[In+]</smiles> <smiles>[In+]</smiles> is indium(1+). It is also related to or classified as monoatomic monocation  . It is also related to or classified as monoatomic indium .


The molecule <smiles>O=C(O)C(O)C(O)CC(O)/C=C/CC(O)/C=C/CC(O)/C(=C/C(C(O)/C(=C/C(=C\C(CC(CC)C)C)/CO)/C)C)/C</smiles> <smiles>O=C(O)C(O)C(O)CC(O)/C=C/CC(O)/C=C/CC(O)/C(=C/C(C(O)/C(=C/C(=C\C(CC(CC)C)C)/CO)/C)C)/C</smiles> is Arthrinic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(C)=C4C(C)(C)[C@@](C)(O)C(C)(C)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(C)=C4C(C)(C)[C@@](C)(O)C(C)(C)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> is A deuterated compound that is cholesterol in which the hydrogens at positions 2, 2, 3, 4, 4 and 6 are replaced by deuterium.  It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as C27-steroid , cholestanoid , deuterated compound .


The molecule <smiles>CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O)C(=O)c1c(O)ccc(Cl)c1[C@@]3(C)O</smiles> <smiles>CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O)C(=O)c1c(O)ccc(Cl)c1[C@@]3(C)O</smiles> is A member of the class of tetracyclines with formula C22H23ClN2O8 isolated from Streptomyces aureofaciens. It has the role of calcium ionophore . It has the role of antiprotozoal drug . It has the role of antibacterial drug . It has the role of fluorescent probe . It is a conjugate acid of chlortetracycline(1-) . It is also related to or classified as tertiary alpha-hydroxy ketone  .  It is also related to or classified as monocarboxylic acid amide  .   It is also related to or classified as tertiary alcohol  . It is also related to or classified as tetracyclines , tertiary amino compound , monochlorobenzenes .


The molecule <smiles>[C@@H]([C@@H]([C@@H](C(=O)O)O)O)([C@H](C(=O)O)O)O</smiles> is a hexaric acid resulting from formal oxidative ring cleavage of allose. It is a conjugate acid of an allarate(1-).


The molecule <smiles>CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)N)O</smiles> is puromycin derivative that lacks the methoxyphenylalanyl group on the amine of the sugar ring. It is a 3'-deoxyribonucleoside and a member of adenosines.


The molecule <smiles>C[C@@](CCOP(=O)([O-])OP(=O)([O-])[O-])(CC(=O)[O-])O</smiles> is an organophosphate oxoanion arising from deprotonation of carboxylic acid and phosphate functions of (R)-5-diphosphomevalonic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a (R)-5-diphosphomevalonic acid.


The molecule <smiles>OC(CCCCCC/C=C\C/C=C\C/C=C\CC)C(O)=O</smiles> <smiles>OC(CCCCCC/C=C\C/C=C\C/C=C\CC)C(O)=O</smiles> is 2-HoTrE. It is also related to or classified as 2-hydroxy fatty acid  . It is also related to or classified as octadecatrienoic acid .


The molecule <smiles>O(C(=O)CCCCCCCCCCCCCCC)[C@H](COC(CCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCC</smiles> <smiles>O(C(=O)CCCCCCCCCCCCCCC)[C@H](COC(CCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCC</smiles> is A triacyl-sn-glycerol in which the which the acyl groups at positions 1, 2 and 3 are specified as tetradecanoyl, hexadecanoyl and octadecanoyl respectively. It has the role of human blood serum metabolite . It is also related to or classified as triacyl-sn-glycerol  . It is also related to or classified as triacylglycerol 48:0  .


The molecule <smiles>CC(=O)N[C@@H](CCCC(=O)O)C(=O)O</smiles> is an N-acetyl-L-amino acid consisting of L-2-aminoadipic acid carrying an N-acetyl substituent. It has a role as a human metabolite. It is a conjugate acid of a N-acetyl-L-2-aminoadipate(2-).


The molecule <smiles>CC1=CC=CC=C1NC(=[NH+]C2=CC=CC=C2C)N.CC1=CC=CC=C1NC(=[NH+]C2=CC=CC=C2C)N.C1=CC=C2C(=C1)C3=NC4=NC(=NC5=C6C=CC=CC6=C([N-]5)N=C7C8=C(C(=CC=C8)S(=O)(=O)[O-])C(=N7)N=C2[N-]3)C9=C4C=CC=C9S(=O)(=O)[O-].[Cu]</smiles> is a guanidinium salt that is the bis[1,3-di(2-tolyl)guanidinium] salt of a copper phthalocyanine-disulfonic acid. A dye that is soluble in alcohols and phospholipids and is used to demonstrate myelin. It has a role as a fluorochrome and a histological dye. It is a guanidinium salt and an organosulfonate salt. It contains a Luxol fast blue MBS(2-).


The molecule <smiles>COC1=NC=C(F)C=C1CNC2=NC(F)=C(CC3=CNC4=NC=C(C)C=C43)C=C2</smiles> <smiles>COC1=NC=C(F)C=C1CNC2=NC(F)=C(CC3=CNC4=NC=C(C)C=C43)C=C2</smiles> is pLX5622 is a highly selective brain penetrant and orally active CSF1R inhibitor. PLX5622 allows for extended and specific microglial cells elimination, preceding and during pathology development. PLX5622 demonstrates desirable PK properties in varies animals. PLX5622 is mostly used in the way of feed free diet. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-fluorophenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C=CC(=C4C3=O)O)O)O)O</smiles> <smiles>CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C=CC(=C4C3=O)O)O)O)O</smiles> is (1R,2R,4S)-2-ethyl-2,4,5,7,10-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylic acid methyl ester. It is also related to or classified as p-quinones , tetracenes .


The molecule <smiles>ClC1=C(O)C=C2CC(=CC=C[C@@H](OC)[C@]3(O)NC(O[C@H]([C@H]([C@H]4[C@]([C@H](CC(N(C1=C2)[C@H]5O[C@H]([C@H](OC(=O)N)[C@H]([C@@H]5O)O)CO)=O)OC(=O)NC)(O4)C)C)C3)=O)C</smiles> <smiles>ClC1=C(O)C=C2CC(=CC=C[C@@H](OC)[C@]3(O)NC(O[C@H]([C@H]([C@H]4[C@]([C@H](CC(N(C1=C2)[C@H]5O[C@H]([C@H](OC(=O)N)[C@H]([C@@H]5O)O)CO)=O)OC(=O)NC)(O4)C)C)C3)=O)C</smiles> is Ansacarbamitocin D. It is also related to or classified as O-acyl carbohydrate , fatty acid derivative .


The molecule <smiles>C1=CC(=C2C(=C1Cl)[C@@]([C@@]3(C(C2=O)=C([C@]4([C@@](C3)([C@@H](C(=C(C4=O)C(N)=O)[O-])[NH+](C)C)[H])O)O)[H])(C)O)[O-]</smiles> <smiles>C1=CC(=C2C(=C1Cl)[C@@]([C@@]3(C(C2=O)=C([C@]4([C@@](C3)([C@@H](C(=C(C4=O)C(N)=O)[O-])[NH+](C)C)[H])O)O)[H])(C)O)[O-]</smiles> is an organic anion that is the major structure of chlortetracycline at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as organic anion .


The molecule <smiles>C1=CC=C2C(=C1)N=CO2</smiles> is a benzoxazole in which the benzene ring is fused to a 1,3-oxazole ring across positions 4 and 5. It is a mancude organic heterobicyclic parent and a member of 1,3-benzoxazoles.


The molecule <smiles>C=12C(=CC=CC1)NC=C2/C=C\[N+]#[C-]</smiles> <smiles>C=12C(=CC=CC1)NC=C2/C=C\[N+]#[C-]</smiles> is A 3-(2-isocyanovinyl)indole in which the double bond of the isocyanovinyl group has Z (cis-) configuration. An antibacterial agent isolated from a species of Pseudomonas. It has the role of antibacterial agent . It has the role of bacterial metabolite . It is also related to or classified as 3-(2-isocyanovinyl)indole  .


The molecule <smiles>CCCCCCCCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxyicosananoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (R)-3-hydroxyicosanoyl-CoA(4-).


The molecule <smiles>O=C(C1=CC=C(C=C1)Cl)N[C@H]2CN3CCC2CC3.[H]Cl</smiles> <smiles>O=C(C1=CC=C(C=C1)Cl)N[C@H]2CN3CCC2CC3.[H]Cl</smiles> is pNU-282987 is a potent alpha7 nicotinic acetylcholine receptor (nAChR) agonist. PNU-282987 is also a functional antagonist of the 5-HT3 receptor. PNU-282987 can be used for the research of central and peripheral nervous systems. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C(C=C1)CC2=C(N3C=C(N=C(C3=N2)CC4=CC=CC=C4)C5=CC=C(C=C5)O)O</smiles> is a member of phenols and an imidazopyrazine. It has a role as a luciferin. It derives from a hydride of an imidazo[1,2-a]pyrazine.


The molecule <smiles>C1=CC(=CC(=C1)O)C(=O)C2=C(C=C(C=C2[O-])O)O</smiles> is a phenolate anion that is the conjugate base of 2,3',4,6-tetrahydroxybenzophenone, obtained by deprotonation of the phenolic hydroxy group at position 2; major species at pH 7.3. It is a conjugate base of a 2,3',4,6-tetrahydroxybenzophenone.


The molecule <smiles>O[C@H]1CO[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>O[C@H]1CO[C@@H](O)[C@H](O)[C@H]1O</smiles> is A L-arabinopyranose with an alpha-configuration at the anomeric position. It is also related to or classified as L-arabinopyranose  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCC(C)CC)O</smiles> is a ceramide obtained by formal condensation of the carboxy group of henicosanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a ceramide and a Cer(d38:1). It derives from a 14-methylhexadecasphingosine and a henicosanoic acid.


The molecule <smiles>NC(=O)C1(CC[NH+](CCCC(=O)c2ccc(F)cc2)CC1)[NH+]1CCCCC1</smiles> <smiles>NC(=O)C1(CC[NH+](CCCC(=O)c2ccc(F)cc2)CC1)[NH+]1CCCCC1</smiles> is an ammonium ion resulting from the protonation of both of the tertiary amino groups of pipamperone. It is a conjugate acid of pipamperone . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>N1(C2=C(C(NC(=N2)N)=O)N=C1)[C@@H]3O[C@H](COP(OP(O[C@@H]4[C@H]([C@@H]([C@H](O)[C@H](O4)C)O)O)([O-])=O)([O-])=O)[C@H]([C@H]3O)O</smiles> <smiles>N1(C2=C(C(NC(=N2)N)=O)N=C1)[C@@H]3O[C@H](COP(OP(O[C@@H]4[C@H]([C@@H]([C@H](O)[C@H](O4)C)O)O)([O-])=O)([O-])=O)[C@H]([C@H]3O)O</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-6-deoxy-alpha-D-altrose; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>C(\C=C/C=C/C=C/[C@H]([C@@H](O)CCCC(=O)O)SC[C@H](NC(CC[C@H](N)C(=O)O)=O)C(=O)NCC(=O)O)CCCCCCC</smiles> <smiles>C(\C=C/C=C/C=C/[C@H]([C@@H](O)CCCC(=O)O)SC[C@H](NC(CC[C@H](N)C(=O)O)=O)C(=O)NCC(=O)O)CCCCCCC</smiles> is A leukotriene that is (5S,7E,9E,11Z)-5-hydroxyicosa-7,9,11-trienoic acid in which a glutathionyl group is attached at position 6 via a sulfide linkage. It has the role of mouse metabolite . It has the role of rat metabolite . It is a conjugate acid of leukotriene C3(2-) . It is also related to or classified as organic sulfide  .  It is also related to or classified as leukotriene  . It is also related to or classified as glutathione derivative .


The molecule <smiles>O=C(O[C@@H](CC(=O)O)C)C1=C(O)C=C(OC)C=C1C[C@H](OC(=O)C[C@H](OC(=O)C2=C(O)C=C(O)C=C2C[C@H](OC(=O)C[C@H](O)C)C)C)C</smiles> <smiles>O=C(O[C@@H](CC(=O)O)C)C1=C(O)C=C(OC)C=C1C[C@H](OC(=O)C[C@H](OC(=O)C2=C(O)C=C(O)C=C2C[C@H](OC(=O)C[C@H](O)C)C)C)C</smiles> is Calcaride E. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C1=CC=NC(=C1)C2=CC=CC=N2</smiles> is a bipyridine in which the two pyridine moieties are linked by a bond between positions C-2 and C-2'. It has a role as a ligand.


The molecule <smiles>O1C2CC3C4(C(CC(=O)C3C(C2)C1=O)C(OC(C4)C=5C=COC5)=O)C</smiles> <smiles>O1C2CC3C4(C(CC(=O)C3C(C2)C1=O)C(OC(C4)C=5C=COC5)=O)C</smiles> is Diosbulbin D. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[H]O[Te](O[H])(O[H])(O[H])(O[H])O[H]</smiles> <smiles>[H]O[Te](O[H])(O[H])(O[H])(O[H])O[H]</smiles> is orthotelluric acid. It is a conjugate acid of orthotellurate(1-) . It is also related to or classified as tellurium oxoacid .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](OC2O)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)N)O)O)O</smiles> is a branched amino trisaccharide consisting of D-galactose having an alpha-L-fucosyl residue at the 2-position and an alpha-D-galactosaminyl residue at the 3-position. It is an amino trisaccharide and a galactosamine oligosaccharide.


The molecule <smiles>C1CN(CCC1C(=O)NCC(=O)N2CCC(CC2)C(=O)NCCOCCOCCC(=O)NC(CCCCNC(=O)C3=CC=C(O3)[N+](=O)[O-])C(=O)N)C(=O)CCOCCOCCNC(=O)CCCC4=CNC5=CC=CC=C54</smiles> is a tripeptide that consists of a glycine residue flanked by two piperidine-4-carboxylic acid units (connected via amide linkages) where the amino terminus is acylated by a 3-[2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl group and the carboxy terminus is formally condensed with the amino group of 3-[2-(2-aminoethoxy)ethoxy]propanoic acid, the carboxy group of which is in turn formally condensed with the alpha-amino group of N(6)-5-nitrofuroyllysine. It is a C-nitro compound, a member of furans, a member of indoles, a polyether and a tripeptide.


The molecule <smiles>[H]O[Te]([O-])([O-])([O-])([O-])[O-]</smiles> <smiles>[H]O[Te]([O-])([O-])([O-])([O-])[O-]</smiles> is orthotellurate(5-). It is a conjugate acid of orthotellurate(6-) . It is also related to or classified as orthotellurate ion .


The molecule <smiles>CC1(C)C(C(O)=O)C1(C)C</smiles> <smiles>CC1(C)C(C(O)=O)C1(C)C</smiles> is A monocarboxylic acid consisting of cyclopropanecarboxylic acid having four methyl substituents. Its functional parent is cyclopropanecarboxylic acid . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>OC1(C(O)C2=C(CC(C3=C(C1)C(OC3=O)=O)CCCCC)C(OC2=O)=O)CCCC</smiles> <smiles>OC1(C(O)C2=C(CC(C3=C(C1)C(OC3=O)=O)CCCCC)C(OC2=O)=O)CCCC</smiles> is Castaneiolide. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is 3alpha-hydroxy-5beta-androstan-17-one 3-glucosiduronic acid. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is 3alpha-hydroxy-5beta-androstan-17-one . It is also related to or classified as steroid glucosiduronic acid .


The molecule <smiles>[Tm]</smiles> <smiles>[Tm]</smiles> is thulium atom. It is also related to or classified as lanthanoid atom  . It is also related to or classified as f-block element atom .


The molecule <smiles>CC(=O)N(CCCC[C@@H](C(=O)[O-])NC(=O)CC(CC(=O)[O-])(C(=O)[O-])O)O</smiles> is a tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of N(alpha)-citryl-N(epsilon)-acetyl-N(epsilon)-hydroxylysine. It is a conjugate base of a N(alpha)-citryl-N(epsilon)-acetyl-N(epsilon)-hydroxylysine.


The molecule <smiles>O([C@H]1[C@H](O)[C@H](O)[C@@H](O[C@@H]1CO)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@H](O)[C@@H](O[C@@H]1CO)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> is an alpha-D-Manp-(1->4)-D-Manp in which the carbon bearing the anomeric hydroxy group has beta configuration. Its functional parent is beta-D-mannose . Its functional parent is alpha-D-mannose . It is also related to or classified as alpha-D-Manp-(1->4)-D-Manp  .


The molecule <smiles>O=C1N2[C@H](C(=O)N3[C@@]1(O)[C@@H](O)[C@@]4(C(=O)N(/C=C/C(OO)(C)C)C5=C4C=CC(=C5)OC)[C@@H]3C=C(C)C)CCC2</smiles> <smiles>O=C1N2[C@H](C(=O)N3[C@@]1(O)[C@@H](O)[C@@]4(C(=O)N(/C=C/C(OO)(C)C)C5=C4C=CC(=C5)OC)[C@@H]3C=C(C)C)CCC2</smiles> is Spirotryprostatin E. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(\C=C/C=C/C=C/[C@H]([C@@H](O)CCCC(=O)[O-])SC[C@H](NC(CC[C@H]([NH3+])C(=O)[O-])=O)C(=O)NCC(=O)[O-])CCCCCCC</smiles> <smiles>C(\C=C/C=C/C=C/[C@H]([C@@H](O)CCCC(=O)[O-])SC[C@H](NC(CC[C@H]([NH3+])C(=O)[O-])=O)C(=O)NCC(=O)[O-])CCCCCCC</smiles> is A leukotriene anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of leukotriene C3; major species at pH 7.3. It is also related to or classified as tricarboxylic acid dianion , peptide anion , leukotriene anion .


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O)N</smiles> is a tetrapeptide composed of L-alanine, two L-leucine units, and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-leucine and a L-serine.


The molecule <smiles>[Sn++]</smiles> <smiles>[Sn++]</smiles> is tin(2+).  It is also related to or classified as monoatomic dication  . It is also related to or classified as tin cation , divalent metal cation .


The molecule <smiles>CC(C)CCCCCCCCCC/C=C\\C(=O)O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is cis-2-pentadecenoic acid in which one of the hydrogens at position 14 has been replaced by a methyl group. It is a monounsaturated fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a long-chain fatty acid.


The molecule <smiles>CC1=CC(=C(C(=C1OCC=C(C)C)C=O)C(=O)C2=C(C=CC(=C2O)CC=C(C)C)O)O</smiles> is a member of the class of benzophenones that is benzophenone in which one of the phenyl groups is substituted by a 3,3-dimethylallyl group at position 3 and by hydroxy groups at positions 2 and 6, while the other is substituted by a formyl group at position 2, a 3,3-dimethylallyloxy group at position 3, a methyl group at position 4, and a hydroxy group at position 6. It is an aldehyde, a member of phenols, a member of benzophenones, a member of resorcinols and an arugosin A. It is a tautomer of an arugosin A (lactol form).


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino heptasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the mannosyl group is substituted at position 3 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 6 by an alpha-D-Man-(1->6)-alpha-D-Man group. It is also related to or classified as amino sugar , amino heptasaccharide , amino oligosaccharide .


The molecule <smiles>O[C@H]1COC(O)[C@H](O)[C@H]1O</smiles> <smiles>O[C@H]1COC(O)[C@H](O)[C@H]1O</smiles> is the six-membered ring form of L-arabinose. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is also related to or classified as L-arabinose  .


The molecule <smiles>CCOC(=O)CSC1=NC2=C(C(=O)N1C3CCN(CC3)C(=O)OCC)SC=C2</smiles> <smiles>CCOC(=O)CSC1=NC2=C(C(=O)N1C3CCN(CC3)C(=O)OCC)SC=C2</smiles> is 4-[2-[(2-ethoxy-2-oxoethyl)thio]-4-oxo-3-thieno[3,2-d]pyrimidinyl]-1-piperidinecarboxylic acid ethyl ester. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>COC(=O)CCc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(CCC(O)=O)c5C)[C@@]1(C)[C@@H](C(=O)OC)C(=CC=C41)C(=O)OC)c(C)c3C=C</smiles> <smiles>COC(=O)CCc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(CCC(O)=O)c5C)[C@@]1(C)[C@@H](C(=O)OC)C(=CC=C41)C(=O)OC)c(C)c3C=C</smiles> is the 2(1),2(2),13-trimethyl ester of (2S,2(1)R)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. Its functional parent is (2S,2(1)R)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid . It is also related to or classified as methyl ester  . It is also related to or classified as carboxylic acid  . It is also related to or classified as beta-substituted porphyrin .


The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)OCCCCCN)O)O)O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3NC([H])=O)C)O[C@@H]4[C@H](O[C@@H]([C@H]([C@@H]4O)NC([H])=O)C)OC)O</smiles> <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)OCCCCCN)O)O)O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3NC([H])=O)C)O[C@@H]4[C@H](O[C@@H]([C@H]([C@@H]4O)NC([H])=O)C)OC)O</smiles> is A methyl glycoside that consists of a 4-O-(5-aminopentyl)-alpha-D-mannose residue and three N-formyl-alpha-D-perosamine residues linked sequentially (1->2), (1->3) and (1->2) and linked at the reducing end glycosidically to a methyl group. It is also related to or classified as methyl glycoside , tetrasaccharide derivative .


The molecule <smiles>CCCCCCCC/C=C\\CCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is an (S)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3S)-3-hydroxyoleoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-) and a long-chain (3S)-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3S)-3-hydroxyoleoyl-CoA.


The molecule <smiles>C=1C(=C(C(=CC1Cl)Cl)[O-])Cl</smiles> <smiles>C=1C(=C(C(=CC1Cl)Cl)[O-])Cl</smiles> is A phenolate anion resulting from the deprotonation of the phenolic hydroxy group of 2,4,6-trichlorophenol. It is also related to or classified as phenolate anion .


The molecule <smiles>OCC(COC(=O)CCCCCCC/C=C\CCCCCC)O</smiles> <smiles>OCC(COC(=O)CCCCCCC/C=C\CCCCCC)O</smiles> is A 1-monoglyceride in which the acyl group is specified as (9Z)-hexadecenoyl. Its functional parent is palmitoleic acid . It is also related to or classified as 1-monoglyceride  .


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


The molecule <smiles>O=C1C=C[C@@H]([C@]1(O)C(O)CCCCCCCCCCCC)OC(=O)C</smiles> <smiles>O=C1C=C[C@@H]([C@]1(O)C(O)CCCCCCCCCCCC)OC(=O)C</smiles> is 4-O-acetyl hygrophorone A12. It is also related to or classified as long-chain fatty alcohol  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is a 3-hydroxy fatty acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxytetracosanoyl-CoA; the major species at pH 7.3. It is a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 3-hydroxytetracosanoyl-CoA.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H]O[Te]([O-])(=O)=O</smiles> <smiles>[H]O[Te]([O-])(=O)=O</smiles> is A monovalent inorganic anion obtained by removal of a proton from telluric acid. It is a conjugate acid of tellurate . It is also related to or classified as tellurium oxoanion , monovalent inorganic anion .


The molecule <smiles>C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H]([C@@]34CO[C@@]2([C@@]([C@@H]3[C@H](C=C[C@H]4OC(=O)C)C(=C)C)(C)O)O)OC(=O)C5=CN=CC=C5)OC(=O)C</smiles> is a tetracyclic diterpenoid isolated from the whole plant of Euphorbia decipiens and exhibits inhibitory activity against urease. It has a role as a metabolite and an EC 3.5.1.5 (urease) inhibitor. It is an acetate ester, a bridged compound, a cyclic ether, a lactol and a tetracyclic diterpenoid. It derives from a nicotinic acid.


The molecule <smiles>CC(=O)N[C@@H](CS)C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC2[C@@H]([C@H](C([C@H]([C@H]2O)O)O)O)O)CO)O)O</smiles> is a pseudodisaccharide, 1D-myo-inosityl-alpha-D-glucopyranoside, in which the hydroxy group at the 2-position of the glucose moiety is replaced by an (N-acetyl-L-cysteinyl)amido group. It has a role as a bacterial metabolite, a reducing agent and a cofactor. It is a 2-deoxy-alpha-D-glucoside, a thiol and a member of mycothiols. It derives from a myo-inositol.


The molecule <smiles>NC(=O)NC(NC(N)=O)C(O)=O</smiles> <smiles>NC(=O)NC(NC(N)=O)C(O)=O</smiles> is A member of the class of  ureas that consists of acetic acid in which the two methyl hydrogens are replaced by carbamoylamino groups respectively. It has the role of mouse metabolite . It has the role of plant metabolite . It is a conjugate acid of allantoate . It is also related to or classified as ureas .


The molecule <smiles>O1C=2C(C(=O)C=C1C3=CC(OC)=C(OC)C=C3)=C(O)C(O)=C(O)C2O</smiles> <smiles>O1C=2C(C(=O)C=C1C3=CC(OC)=C(OC)C=C3)=C(O)C(O)=C(O)C2O</smiles> is 5,6,7,8-Tetrahydroxy-3',4'-dimethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is 1-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(C(C(F)(F)F)(F)F)(F)(F)F</smiles> <smiles>C(C(C(F)(F)F)(F)F)(F)(F)F</smiles> is A fluorocarbon that is propane in which all of the hydrogens have been replaced by fluorines. It is also related to or classified as fluoroalkane  . It is also related to or classified as fluorocarbon  .


The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)OCCCCCN)O)O)O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3NC([H])=O)C)OC)O</smiles> <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)OCCCCCN)O)O)O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3NC([H])=O)C)OC)O</smiles> is A methyl glycoside that consists of a 4-O-(5-aminopentyl)-alpha-D-mannose residue and two N-formyl-alpha-D-perosamine residues linked sequentially (1->2) and (1->3) and linked at the reducing end glycosidically to a methyl group. It is also related to or classified as methyl glycoside , trisaccharide derivative .


The molecule <smiles>OC(=O)\C=C/C=C(/Cl)C(O)=O</smiles> <smiles>OC(=O)\C=C/C=C(/Cl)C(O)=O</smiles> is 2-chloro-cis,cis-muconic acid. Its functional parent is cis,cis-muconic acid . It is a conjugate acid of 2-chloro-cis,cis-muconate(2-) . It is also related to or classified as 2-chloromuconic acid  .


The molecule <smiles>C1=C[C@@H]([C@@H]([C@H]1[NH2+]CC2=CNC3=C2C(=O)NC(=N3)N)O)O</smiles> is an organic cation that is the conjugate acid of queuine, obtained by protonation of the secondary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a queuine.


The molecule <smiles>P(=O)(N=C(N(CC)CC)C)(OCC)F</smiles> <smiles>P(=O)(N=C(N(CC)CC)C)(OCC)F</smiles> is A carboxamidine that is N,N-diethylethanimidamide in which the hydrogen attached to the imino nitrogen has been replaced by a fluoro(ethoxy)phosphoryl group. A toxic nerve agent developed by the former Soviet Union. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of neurotoxin .  It is also related to or classified as carboxamidine  . It is also related to or classified as fluorine molecular entity , organic phosphoramidate .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> is N-[[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1OC([C@@]23O[C@@H]2C[C@]4(C5(C3=C1)[C@@]6(O[C@@]7(O)[C@@](C5)(C)C8(C49C(=O)O[C@H](C97O6)C)OC8)C)C)(C)C</smiles> <smiles>O=C1OC([C@@]23O[C@@H]2C[C@]4(C5(C3=C1)[C@@]6(O[C@@]7(O)[C@@](C5)(C)C8(C49C(=O)O[C@H](C97O6)C)OC8)C)C)(C)C</smiles> is Dhilirolide A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[O-]S(OC=1C=CC(=CC1OC)C=CC)(=O)=O</smiles> <smiles>[O-]S(OC=1C=CC(=CC1OC)C=CC)(=O)=O</smiles> is A phenyl sulfate oxoanion that is the conjugate base of isoeugenol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as phenyl sulfate oxoanion  .


The molecule <smiles>C1=C(OC(=C1)CO)CO</smiles> is a furan carrying two hydroxymethyl substituents at the 2- and 5-positions. It is a member of furans and a diol.


The molecule <smiles>[H]O[Te](=O)(=O)O[H]</smiles> <smiles>[H]O[Te](=O)(=O)O[H]</smiles> is telluric acid. It is a conjugate acid of hydrogentellurate . It is also related to or classified as tellurium oxoacid .


The molecule <smiles>CC1(C)CC(N)CC(C)(C)N1[O]</smiles> <smiles>CC1(C)CC(N)CC(C)(C)N1[O]</smiles> is A member of the class of aminoxyls that is TEMPO carrying an amino group at position 4. It has the role of spin label . It has the role of antineoplastic agent . It has the role of radical scavenger . It has the role of neuroprotective agent . Its functional parent is TEMPO . It is also related to or classified as aminoxyls , aminopiperidine , primary amino compound .


The molecule <smiles>OCC1(O)OC[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>OCC1(O)OC[C@@H](O)[C@H](O)[C@H]1O</smiles> is the D-stereoisomer of sorbopyranose. It is also related to or classified as D-sorbose  . It is also related to or classified as sorbopyranose  .


The molecule <smiles>C1=CC=C(C=C1)C2=C(C(=O)NC(=C2)C3=C(C=CC(=C3)Br)O)C#N</smiles> is a member of the class of pyridones that is 2-pyridone carrying cyano, phenyl and 3-bromo-6-hydroxyphenyl substituents at positions 3, 4 and 6 respectively It is a pyridone, a bromophenol and a nitrile.


The molecule <smiles>[NH4+].[NH4+].[O-]C([O-])=O</smiles> <smiles>[NH4+].[NH4+].[O-]C([O-])=O</smiles> is an ammonium salt that is the diammonium salt of carbonic acid. It has the role of food acidity regulator . It has the role of raising agent . It is also related to or classified as carbonate salt , ammonium salt .


The molecule <smiles>CCCCN(CCCC)CCCOc1ccc(cc1)C(=O)c1c(CCCC)oc2ccc(NS(C)(=O)=O)cc12</smiles> <smiles>CCCCN(CCCC)CCCOc1ccc(cc1)C(=O)c1c(CCCC)oc2ccc(NS(C)(=O)=O)cc12</smiles> is A member of the class of  1-benzofurans used for the treatment of  cardiac arrhythmias. It has the role of xenobiotic . It has the role of anti-arrhythmia drug . It has the role of environmental contaminant . It is also related to or classified as sulfonamide  . It is also related to or classified as aromatic ether , 1-benzofurans , tertiary amino compound , aromatic ketone .


The molecule <smiles>O=C1C(C(=O)NC(=O)CC(C)C)=CN(CCO)C(=C1)[C@@H](OC(=O)C)C2=CC=CC=C2</smiles> <smiles>O=C1C(C(=O)NC(=O)CC(C)C)=CN(CCO)C(=C1)[C@@H](OC(=O)C)C2=CC=CC=C2</smiles> is Berkeleyamide C. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>C1=2C=3C=CC=CC3S(C1=CC=CC2)(=O)=O</smiles> <smiles>C1=2C=3C=CC=CC3S(C1=CC=CC2)(=O)=O</smiles> is A sulfone resulting from the oxidation of the sulfur atom of dibenzothiophene. Its functional parent is dibenzothiophene .  It is also related to or classified as sulfone  . It is also related to or classified as dibenzothiophenes .


The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@@H]3[C@H](O[C@@H]([C@H]([C@@H]3O)NC([H])=O)C)O[C@@H]4[C@H](O[C@@H]([C@H]([C@@H]4O)NC([H])=O)C)O[C@@H]5[C@H](O[C@@H]([C@H]([C@@H]5O)NC([H])=O)C)O[C@@H]6[C@H](O[C@@H]([C@H]([C@@H]6O)NC([H])=O)C)OCCCCCC(OC)=O</smiles> <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@@H]3[C@H](O[C@@H]([C@H]([C@@H]3O)NC([H])=O)C)O[C@@H]4[C@H](O[C@@H]([C@H]([C@@H]4O)NC([H])=O)C)O[C@@H]5[C@H](O[C@@H]([C@H]([C@@H]5O)NC([H])=O)C)O[C@@H]6[C@H](O[C@@H]([C@H]([C@@H]6O)NC([H])=O)C)OCCCCCC(OC)=O</smiles> is A glycoside that consists of an alpha-D-mannose residue and five N-formyl-alpha-D-perosamine residues all linked sequentially (1->2) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. It is also related to or classified as glycoside  . It is also related to or classified as methyl ester  . It is also related to or classified as hexasaccharide derivative .


The molecule <smiles>C[N+](C)(C)CC(=O)CC(O)=O</smiles> <smiles>C[N+](C)(C)CC(=O)CC(O)=O</smiles> is A quaternary ammonium ion that is the conjugate acid of 3-dehydrocarnitine. It has the role of human metabolite . Its functional parent is carnitinium . It is a conjugate acid of 3-dehydrocarnitine . It is also related to or classified as quaternary ammonium ion  .


The molecule <smiles>C(CCCCCO)CCCCCO</smiles> is a diol that is undecane in which a hydrogen attached to each of the terminal methyl groups has been replaced by a hydroxy group. It is a diol, an aliphatic alcohol and a primary alcohol.


The molecule <smiles>P(=O)(N=C(N(CC)CC)C)(OC)F</smiles> <smiles>P(=O)(N=C(N(CC)CC)C)(OC)F</smiles> is A carboxamidine that is N,N-diethylethanimidamide in which the hydrogen attached to the imino nitrogen has been replaced by a fluoro(methoxy)phosphoryl group. A toxic nerve agent developed by the former Soviet Union. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of neurotoxin .  It is also related to or classified as carboxamidine  . It is also related to or classified as fluorine molecular entity , organic phosphoramidate .


The molecule <smiles>NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP(O)([O-])=O)[C@@H](O)[C@H]1O</smiles> <smiles>NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP(O)([O-])=O)[C@@H](O)[C@H]1O</smiles> is NMN zwitterion. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of NMN(-) . It is also related to or classified as nicotinamide mononucleotide .


The molecule <smiles>COc1cc(C=CC)ccc1O</smiles> <smiles>COc1cc(C=CC)ccc1O</smiles> is A phenylpropanoid that is an isomer of eugenol in which the allyl substituent is replaced by a prop-1-enyl group. It has the role of sensitiser . It has the role of allergen . Its functional parent is guaiacol . It is also related to or classified as alkenylbenzene , phenylpropanoid .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=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)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3R,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]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=C(NC=N1)CC(C(=O)O)O</smiles> is a 2-hydroxy monocarboxylic acid that is lactic acid in which one of the methyl hydrogens has been replaced by an imidazol-5-yl group. It has a role as a metabolite, a human metabolite and an Escherichia coli metabolite. It is a 2-hydroxy monocarboxylic acid and a member of imidazoles. It derives from a 2-hydroxypropanoic acid. It is a conjugate acid of a 3-(imidazol-5-yl)lactate.


The molecule <smiles>C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C([O-])=O</smiles> <smiles>C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C([O-])=O</smiles> is A peptide cation obtained by deprotonation of the carboxy terminus and protonation of the amino groups of Lys-Ala; major species at pH 7.3. It is a conjugate acid of Lys-Ala . It is also related to or classified as peptide cation .


The molecule <smiles>C([C@H](C(=O)O)[NH3+])O</smiles> is the D-enantiomer of serinium. It is a conjugate acid of a D-serine. It is an enantiomer of a L-serinium.


The molecule <smiles>NC(=[NH2+])N[C@@H](CC([O-])=O)C([O-])=O</smiles> <smiles>NC(=[NH2+])N[C@@H](CC([O-])=O)C([O-])=O</smiles> is conjugate base of N-amidino-L-aspartate arising from deprotonation of the carboxy groups and protonation of the guanidino group; major species at pH 7.3. It is also related to or classified as L-alpha-amino acid anion  .


The molecule <smiles>Nc1c(CC(O)=O)cccc1C(=O)c1ccccc1</smiles> <smiles>Nc1c(CC(O)=O)cccc1C(=O)c1ccccc1</smiles> is an oxo monocarboxylic acid that is benzophenone in which one of the phenyl groups is substituted by an amino group and a carboxymethyl group at position 2 and 3, respectively. The corresponding carboxamide, nepafenac, is a prodrug of amfenac and is used for the treatment of pain and inflammation following cataract surgery. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of antipyretic . It has the role of cyclooxygenase 2 inhibitor . It has the role of cyclooxygenase 1 inhibitor . It is a conjugate acid of amfenac(1-) . It is also related to or classified as benzophenones , amino acid , oxo monocarboxylic acid , substituted aniline , primary amino compound .


The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3NC([H])=O)C)O[C@@H]4[C@H](O[C@@H]([C@H]([C@@H]4O)NC([H])=O)C)OCCCCCC(OC)=O)O</smiles> <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3NC([H])=O)C)O[C@@H]4[C@H](O[C@@H]([C@H]([C@@H]4O)NC([H])=O)C)OCCCCCC(OC)=O)O</smiles> is A glycoside that consists of an alpha-D-mannose residue and three N-formyl-alpha-D-perosamine residues linked sequentially (1->2), (1->3) and (1->2) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. It is also related to or classified as glycoside  . It is also related to or classified as methyl ester  . It is also related to or classified as tetrasaccharide derivative .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> is N-[[(3R,9R,10R)-16-[[cyclohexyl(oxo)methyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC[C@@H](C(=O)O)N</smiles> is a serine derivative that is L-serine with a methyl group replacing the hydrogen on the hydroxy side chain. It has a role as a metabolite. It is a L-serine derivative and a non-proteinogenic L-alpha-amino acid.


The molecule <smiles>O[C@]1([C@@H](OC)C(=O)NC2=C1C(O)=C(C=C2)/C=C/C(=C)C)C3=CC=C(OC)C=C3</smiles> <smiles>O[C@]1([C@@H](OC)C(=O)NC2=C1C(O)=C(C=C2)/C=C/C(=C)C)C3=CC=C(OC)C=C3</smiles> is yaequinolone E. Its functional parent is Quinolinone B . It is also related to or classified as quinolines .


The molecule <smiles>C1=COC(=C1)C(=O)NC2=NC3=C(C(=O)S2)SC=C3</smiles> <smiles>C1=COC(=C1)C(=O)NC2=NC3=C(C(=O)S2)SC=C3</smiles> is N-(4-oxo-2-thieno[3,2-d][1,3]thiazinyl)-2-furancarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>P(=O)(N=C(N(CC)CC)C)(C)F</smiles> <smiles>P(=O)(N=C(N(CC)CC)C)(C)F</smiles> is A carboxamidine that is N,N-diethylethanimidamide in which the hydrogen attached to the imino nitrogen has been replaced by a fluoro(methyl)phosphoryl group. A toxic nerve agent developed by the former Soviet Union. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of neurotoxin .  It is also related to or classified as carboxamidine  . It is also related to or classified as fluorine molecular entity , organic phosphoramidate .


The molecule <smiles>OS(OC=1C=CC(=CC1OC)C=CC)(=O)=O</smiles> <smiles>OS(OC=1C=CC(=CC1OC)C=CC)(=O)=O</smiles> is A phenylpropanoid that is isoeugenol in which the phenolic hydrogen has been replaced by a sulfo group. Its functional parent is isoeugenol . It is a conjugate acid of isoeugenol sulfate(1-) . It is also related to or classified as monomethoxybenzene , phenylpropanoid , aryl sulfate .


The molecule <smiles>CCCCCC[C@H](C)C[C@H](C)[C@@H]1[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)C)C)CC(C)C)C(C)C)C</smiles> is an emericellamide derived from N-[(2R,3R,4S,6S)-3-hydroxy-2,4,6-trimethyldodecanoyl]glycyl-L-valyl-L-leucyl-L-alanyl-L-alanine by the formal intramolecular condensation of the alcoholic hydroxy group with the C-terminal carboxylic acid group.


The molecule <smiles>O=C1C2=C(O)C=C(OC)C(=C2[C@@H](O)[C@@H]3[C@@H]1CO[C@](C3)(O)C)O</smiles> <smiles>O=C1C2=C(O)C=C(OC)C(=C2[C@@H](O)[C@@H]3[C@@H]1CO[C@](C3)(O)C)O</smiles> is (3R,4aS,5S,10aR)-5-hydroxydihydrofusarubin D. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CN1C=C(C(=N1)C(F)F)C(=O)NC2=C(C=C(C=C2)F)C3=CC(=C(C=C3)Cl)Cl</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with the amino group of 3',4'-dichloro-5-fluorobiphenyl-2-amine. A fungicide for use in cereals for key stem and leaf disease control including strobilurin-resistant septoria. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is an aromatic amide, an organofluorine compound, a member of pyrazoles, a member of biphenyls, a dichlorobenzene and an anilide fungicide.


The molecule <smiles>O1[C@@H](OC[C@H]2OC(O)[C@H](NC(=O)C)[C@@H](O)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> <smiles>O1[C@@H](OC[C@H]2OC(O)[C@H](NC(=O)C)[C@@H](O)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> is an amino disaccharide consisting of a 2-acetamido-2-deoxy-beta-D-galactopyranose residue and a 2-acetamido-2-deoxy-D-galactopyranose residue joined in sequence by a (1->6) glycosidic bond. Its functional parent is N-acetyl-D-galactosamine . Its functional parent is N-acetyl-beta-D-galactosamine . It is also related to or classified as acetamides , amino disaccharide , galactosamine oligosaccharide , glucosamine oligosaccharide .


The molecule <smiles>C1=CC=C(C=C1)OC(=O)C(C#N)C2=CC=CC=N2</smiles> <smiles>C1=CC=C(C=C1)OC(=O)C(C#N)C2=CC=CC=N2</smiles> is LSM-20628. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>C([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)OP(=O)(O)O</smiles> is an arabinonic acid derivative that is L-arabinonic acid carrying a single phospho substituent at position 5. It is a phospho sugar and an arabinonic acid derivative. It derives from a L-arabinonic acid. It is a conjugate acid of a 5-phospho-L-arabinonate(3-).


The molecule <smiles>[H]O[Te]([O-])(O[H])(O[H])(O[H])O[H]</smiles> <smiles>[H]O[Te]([O-])(O[H])(O[H])(O[H])O[H]</smiles> is A monovalent inorganic anion that consists of orthotelluric acid where one of the six OH groups has been deprotonated. It is a conjugate acid of orthotellurate(2-) . It is also related to or classified as orthotellurate ion , monovalent inorganic anion .


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)(O)OCCN</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as oleoyl and myristoyl respectively. It is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine and a tetradecanoate ester. It derives from an oleic acid. It is a tautomer of a 1-oleoyl-2-myristoyl-sn-glycero-3-phosphoethanolamine zwitterion.


The molecule <smiles>OC[C@H]1O[C@H](C[C@@H]1O)n1cc(Br)c(=O)[nH]c1=O</smiles> <smiles>OC[C@H]1O[C@H](C[C@@H]1O)n1cc(Br)c(=O)[nH]c1=O</smiles> is A pyrimidine 2'-deoxyribonucleoside compound having 5-bromouracil as the nucleobase. It has the role of antimetabolite . It has the role of antineoplastic agent . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside .


The molecule <smiles>N1c2ccccc2Sc2ccccc12</smiles> <smiles>N1c2ccccc2Sc2ccccc12</smiles> is the 10H-tautomer of phenothiazine. It has the role of ferroptosis inhibitor . It has the role of radical scavenger . It has the role of plant metabolite . It is also related to or classified as phenothiazine  .


The molecule <smiles>P(=O)(SCCN(CC)CC)(OCC(C)C)C</smiles> <smiles>P(=O)(SCCN(CC)CC)(OCC(C)C)C</smiles> is A organic thiophosphate that is the isobutyl ester of S-[2-(diethylamino)ethyl] O hydrogen methylphosphonothioate. A toxic nerve agent developed by the former Soviet Union. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of neurotoxin . It is also related to or classified as organic thiophosphate , tertiary amino compound .


The molecule <smiles>COC1=CC=C(C=C1)C2=COC3=C(C2=O)C(=CC(=C3OC)OC)OC</smiles> <smiles>COC1=CC=C(C=C1)C2=COC3=C(C2=O)C(=CC(=C3OC)OC)OC</smiles> is 5,7,8-trimethoxy-3-(4-methoxyphenyl)-1-benzopyran-4-one. It is also related to or classified as 4'-methoxyisoflavones  . It is also related to or classified as 7-methoxyisoflavones  .


The molecule <smiles>OC[C@H]1O[C@@H](N2C=3N=C(NC(C3N=C2)=O)N)[C@@H]([C@@H]1OP(OC[C@H]4O[C@@H](N5C(NC(C=C5)=O)=O)[C@@H]([C@@H]4OP(OC[C@H]6O[C@@H](N7C8=NC=NC(=C8N=C7)N)[C@@H]([C@@H]6OP(OC[C@H]9O[C@@H](N%10C(NC(C=C%10)=O)=O)[C@@H]([C@@H]9OP(OC[C@H]%11O[C@@H](N%12C=%13N=C(NC(C%13N=C%12)=O)N)[C@@H]([C@@H]%11OP(OC[C@H]%14O[C@@H](N%15C(N=C(C=C%15)N)=O)[C@@H]([C@@H]%14OP(OC[C@H]%16O[C@@H](N%17C%18=NC=NC(=C%18N=C%17)N)[C@@H]([C@@H]%16OP(OC[C@H]%19O[C@@H](N%20C(NC(C=C%20)=O)=O)[C@@H]([C@@H]%19OP(OC[C@H]%21O[C@@H](N%22C%23=NC=NC(=C%23N=C%22)N)[C@@H]([C@@H]%21OP(OC[C@H]%24O[C@@H](N%25C=%26N=C(NC(C%26N=C%25)=O)N)[C@@H]([C@@H]%24OP(OC[C@H]%27O[C@@H](N%28C=%29N=C(NC(C%29N=C%28)=O)N)[C@@H]([C@@H]%27OP(OC[C@H]%30O[C@@H](N%31C(N=C(C=C%31)N)=O)[C@@H]([C@@H]%30O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O</smiles> <smiles>OC[C@H]1O[C@@H](N2C=3N=C(NC(C3N=C2)=O)N)[C@@H]([C@@H]1OP(OC[C@H]4O[C@@H](N5C(NC(C=C5)=O)=O)[C@@H]([C@@H]4OP(OC[C@H]6O[C@@H](N7C8=NC=NC(=C8N=C7)N)[C@@H]([C@@H]6OP(OC[C@H]9O[C@@H](N%10C(NC(C=C%10)=O)=O)[C@@H]([C@@H]9OP(OC[C@H]%11O[C@@H](N%12C=%13N=C(NC(C%13N=C%12)=O)N)[C@@H]([C@@H]%11OP(OC[C@H]%14O[C@@H](N%15C(N=C(C=C%15)N)=O)[C@@H]([C@@H]%14OP(OC[C@H]%16O[C@@H](N%17C%18=NC=NC(=C%18N=C%17)N)[C@@H]([C@@H]%16OP(OC[C@H]%19O[C@@H](N%20C(NC(C=C%20)=O)=O)[C@@H]([C@@H]%19OP(OC[C@H]%21O[C@@H](N%22C%23=NC=NC(=C%23N=C%22)N)[C@@H]([C@@H]%21OP(OC[C@H]%24O[C@@H](N%25C=%26N=C(NC(C%26N=C%25)=O)N)[C@@H]([C@@H]%24OP(OC[C@H]%27O[C@@H](N%28C=%29N=C(NC(C%29N=C%28)=O)N)[C@@H]([C@@H]%27OP(OC[C@H]%30O[C@@H](N%31C(N=C(C=C%31)N)=O)[C@@H]([C@@H]%30O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O</smiles> is an RNA fragment comprised of four guanosine, three adenosine, three uridine and two cytidine residues connected by 3'->5' phosphodiester linkages in the sequence G-U-A-U-G-C-A-U-A-G-G-C. It is also related to or classified as RNA fragment .


The molecule <smiles>[4He]</smiles> is the stable isotope of helium with relative atomic mass 4.002603. The most abundant (99.99 atom percent) isotope of naturally occurring helium. It contains an alpha-particle.


The molecule <smiles>O(C=1C(=O)C=2C3=C(C=CC2C4=CC(OC)=C(OC)C=C4)C=CC=C3C1)C</smiles> <smiles>O(C=1C(=O)C=2C3=C(C=CC2C4=CC(OC)=C(OC)C=C4)C=CC=C3C1)C</smiles> is 9-(3,4-Dimethoxyphenyl)-2-methoxy-1H-phenalen-1-one. It is also related to or classified as benzenes , naphthalenes , ring assembly .


The molecule <smiles>Cc1ccc(C(O)=O)c(O)c1</smiles> <smiles>Cc1ccc(C(O)=O)c(O)c1</smiles> is A monohydroxybenzoic acid consisting of salicylic acid having a methyl group at the 4-position. Its functional parent is salicylic acid . It is also related to or classified as monohydroxybenzoic acid .


The molecule <smiles>CC1(C(N(C(=O)N1C)C2=CC(=CC=C2)Cl)NC(=O)NC3=CC=C(C=C3)Cl)C</smiles> is a member of the class of imidazolidinones that is 1,5,5-trimethyl-2-oxoimidazolidine bearing additional m-chlorophenyl and N'-p-chlorophenylureido substituents at positions 3 and 4 respectively. It is a member of monochlorobenzenes, an imidazolidinone and a member of phenylureas.


The molecule <smiles>C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCC(=O)[O-]</smiles> is a dicarboxylic acid monoanion that is the conjugate base of O-adipoylcarnitine; major spoecies at pH 7.3. It is a conjugate base of an O-adipoylcarnitine.


The molecule <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C</smiles> <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C</smiles> is an erythromycin that consists of erythronolide B having 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl and 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residues attahced at positions 4 and 6 respectively. Its functional parent is erythronolide B . It is also related to or classified as erythromycin .


The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1O)CO)[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O</smiles> <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1O)CO)[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O</smiles> is A glycosylmannose that is beta-D-mannopyranose in which the hydroxy group at position 2 has been converted into the corresponding beta-D-xylopyranosyl derivative. Its functional parent is beta-D-xylose . It is also related to or classified as glycoside  . It is also related to or classified as glycosylmannose .


The molecule <smiles>O[C@H]1CO[C@H](OP(O)(O)=O)[C@H](O)[C@H]1O</smiles> <smiles>O[C@H]1CO[C@H](OP(O)(O)=O)[C@H](O)[C@H]1O</smiles> is the beta-anomer of L-arabinose 1-phosphate. It is a conjugate acid of beta-L-arabinose 1-phosphate(2-) . It is also related to or classified as L-arabinose 1-phosphate  .


The molecule <smiles>OC(=O)[C@@H]1CCCNC1</smiles> <smiles>OC(=O)[C@@H]1CCCNC1</smiles> is the (R)-enantiopmer of nipecotic acid. It is also related to or classified as nipecotic acid  .


The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@@H]([C@H](O[C@@H]([C@H]2NC([H])=O)C)OCCCCCC(OC)=O)O</smiles> <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@@H]([C@H](O[C@@H]([C@H]2NC([H])=O)C)OCCCCCC(OC)=O)O</smiles> is A glycoside that consists of an alpha-D-mannose residue linked (1->3) to an N-formyl-alpha-D-perosamine residue which in turn is linked glycosidically to a 5-(methoxycarbonyl)pentyl group. It is also related to or classified as glycoside  . It is also related to or classified as methyl ester  . It is also related to or classified as disaccharide derivative .


The molecule <smiles>CC(C)[C@@H](Br)C(=O)NC(N)=O</smiles> <smiles>CC(C)[C@@H](Br)C(=O)NC(N)=O</smiles> is A 2-bromo-N-carbamoyl-3-methylbutanamide that has R configuration. It is also related to or classified as 2-bromo-N-carbamoyl-3-methylbutanamide  .


The molecule <smiles>C1Oc2ccccc2C=C1</smiles> <smiles>C1Oc2ccccc2C=C1</smiles> is A simplest member of the class of chromene in which the heterocyclic pyran ring has a double bond between positions 3 and 4. It is also related to or classified as chromene  . It is also related to or classified as organic heterobicyclic compound .


The molecule <smiles>CC1(C(=NC2=C(N1)N=C(NC2=O)N)CO)C</smiles> is a dihydropterin that is 2-amino-6-hydroxymethyl-7,8-dihydropteridin-4-one with two methyl substituents at position 7. It has a role as a metabolite. It derives from a 2-amino-6-(hydroxymethyl)-7,8-dihydropteridin-4-one.


The molecule <smiles>C1(=CC=C(C=C1)C(NC2=CC=C(C=C2C(=O)NC=3C=CC(=CN3)Cl)OC)=O)C(N(C)C)=N</smiles> <smiles>C1(=CC=C(C=C1)C(NC2=CC=C(C=C2C(=O)NC=3C=CC(=CN3)Cl)OC)=O)C(N(C)C)=N</smiles> is A secondary carboxamide obtained by formal condensation of the carboxy group of 4-(N,N-dimethylcarbamimidoyl)benzoic acid with the amino group of 2-amino-N-(5-chloropyridin-2-yl)-5-methoxybenzamide. A synthetic anticoagulant compound that targets activated factor Xa in the coagulation cascade. It has the role of anticoagulant . It has the role of EC 3.4.21.6 (coagulation factor Xa) inhibitor . It is also related to or classified as secondary carboxamide  .    It is also related to or classified as monochloropyridine  . It is also related to or classified as benzamides , guanidines , monomethoxybenzene .


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO</smiles> is N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>NC(CC(=O)c1ccccc1N)C(O)=O</smiles> <smiles>NC(CC(=O)c1ccccc1N)C(O)=O</smiles> is A ketone that is alanine in which one of the methyl hydrogens is substituted by a 2-aminobenzoyl group. It has the role of human metabolite . It is a conjugate acid of kynureninate . It is also related to or classified as substituted aniline , aromatic ketone , non-proteinogenic alpha-amino acid .


The molecule <smiles>C(C(C(C(C(=O)CO)O)O)O)O</smiles> is a ketohexose often involved in the commercial production of vitamin C. It has been found to occur naturally in grapes. It has a role as a plant metabolite.


The molecule <smiles>O=C1NC(=O)[C@H]([C@@]1(O)C(=O)[C@@H](NC(=O)C[C@H](NC(=O)/C=C/C=C/C=C/C)C2=CC=CC=C2)C(C)C)C</smiles> <smiles>O=C1NC(=O)[C@H]([C@@]1(O)C(=O)[C@@H](NC(=O)C[C@H](NC(=O)/C=C/C=C/C=C/C)C2=CC=CC=C2)C(C)C)C</smiles> is Moiramide C. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H][C@@]12N3CC[C@@]11c4cc(c(OC)cc4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@@H]2C[N@](CCc3c1[nH]c1ccccc31)C[C@](O)(CC)C2)C(=O)OC</smiles> <smiles>[H][C@@]12N3CC[C@@]11c4cc(c(OC)cc4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@@H]2C[N@](CCc3c1[nH]c1ccccc31)C[C@](O)(CC)C2)C(=O)OC</smiles> is vindesine. It has the role of antineoplastic agent . Its functional parent is vincaleukoblastine . It is also related to or classified as primary carboxamide  . It is also related to or classified as methyl ester  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as vinca alkaloid , organic heterotetracyclic compound , organic heteropentacyclic compound , tertiary amino compound .


The molecule <smiles>CC1=C(NC(=O)NC1=O)CC(CO)CO</smiles> is a pyrimidone that is thymine in which the hydrogen at position 6 is substituted by a 1,3-dihydroxyisobutyl group. It derives from a thymine.


The molecule <smiles>O[C@@H](C/C=C\CCCCCCCC(O)=O)CC/C=C\CC</smiles> <smiles>O[C@@H](C/C=C\CCCCCCCC(O)=O)CC/C=C\CC</smiles> is 12R-HODE. It is also related to or classified as hydroxy fatty acid , octadecadienoic acid .


The molecule <smiles>COc1cc2c(ccc3c4cc(OC)c(OC)cc4c[n+](C)c23)cc1O</smiles> <smiles>COc1cc2c(ccc3c4cc(OC)c(OC)cc4c[n+](C)c23)cc1O</smiles> is fagaronine. It has the role of mutagen . It is also related to or classified as benzophenanthridine alkaloid .


The molecule <smiles>CC(=O)Oc1ccccc1C([O-])=O</smiles> <smiles>CC(=O)Oc1ccccc1C([O-])=O</smiles> is A benzoate that is the conjugate base of acetylsalicylic acid, arising from deprotonation of the carboxy group. Its functional parent is salicylate . It is also related to or classified as benzoates .


The molecule <smiles>CC1=CCC(C2=CCC(CO)CC2)C1(C)C</smiles> <smiles>CC1=CCC(C2=CCC(CO)CC2)C1(C)C</smiles> is [4-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]methanol. It has the role of fragrance . It is also related to or classified as primary alcohol  . It is also related to or classified as cyclohexenylalkanol  .


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 maltose that has beta-configuration at the reducing end anomeric centre. It has the role of geroprotector . It is also related to or classified as maltose  .


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO</smiles> is N-[(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>CCCCCCCCCCCCCCC(CO)O</smiles> is a glycol that is hexadecane which is substituted by hydroxy groups at positions 1 and 2. It derives from a hydride of a hexadecane.


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


The molecule <smiles>N1([C@H](C[C@H](C1)OC)C(=O)NC2=CC=C(C=C2F)N3C=CC=CC3=O)C(=O)NC4=CC=C(C=C4)Cl</smiles> <smiles>N1([C@H](C[C@H](C1)OC)C(=O)NC2=CC=C(C=C2F)N3C=CC=CC3=O)C(=O)NC4=CC=C(C=C4)Cl</smiles> is A member of the class of pyrrolidines that is (2R,4R)-N(1)-(p-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide in which the nitrogen of the 2-carbamoyl group has been substituted by a 2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl group. It is a synthetic organic anticoagulant compound that targets activated factor Xa in the coagulation cascade. It has the role of anticoagulant . It has the role of serine protease inhibitor . It has the role of EC 3.4.21.6 (coagulation factor Xa) inhibitor . It is also related to or classified as secondary carboxamide  .     It is also related to or classified as monofluorobenzenes  . It is also related to or classified as pyridone , pyrrolidines , ureas , monochlorobenzenes .


The molecule <smiles>C([C@H](CC1=CC=C(C=C1)O)NC(C)=O)(=O)O</smiles> <smiles>C([C@H](CC1=CC=C(C=C1)O)NC(C)=O)(=O)O</smiles> is an N-acetyltyrosine in which the chiral centre has L configuration. It has the role of biomarker . It has the role of EC 2.1.1.4 (acetylserotonin O-methyltransferase) inhibitor . It has the role of human urinary metabolite . It is a conjugate acid of N-acetyl-L-tyrosinate . It is also related to or classified as N-acetyltyrosine  . It is also related to or classified as N-acyl-L-tyrosine .


The molecule <smiles>C1=CC=C(C=C1)C/C(=N/O)/SC[C@@H](C(=O)NCC(=O)[O-])[NH3+]</smiles> is a dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of S-[(Z)-N-hydroxy-2-phenylethanimidoyl]-L-cysteinylglycine; major species at pH 7.3. It is a tautomer of a S-[(Z)-N-hydroxy-2-phenylethanimidoyl]-L-cysteinylglycine.


The molecule <smiles>O=C1C2=C(OC(=C1)/C=C/C=C/C)O[C@@]3(CC[C@@]4([C@@]([C@H]3C2)(CCC(C4(C)C)=O)C)O)C</smiles> <smiles>O=C1C2=C(OC(=C1)/C=C/C=C/C)O[C@@]3(CC[C@@]4([C@@]([C@H]3C2)(CCC(C4(C)C)=O)C)O)C</smiles> is Hebetaeltin B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


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)S(=O)(=O)C</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)S(=O)(=O)C</smiles> is N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)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>CCCC(=O)N[C@@H](CO)C(=O)NC(CC(=C)C)C(=O)C1(CO1)CO</smiles> is an epoxide that is oxiran-2-ylmethanol which is acylated at position 2 by N-butanoyl-L-seryl-4-methylidenenorvalinyl group. It is a proteasome inhibitor isolated from Streptomyces. It has a role as a proteasome inhibitor, an antineoplastic agent, an antimicrobial agent and a bacterial metabolite. It is an epoxide, a ketone, a primary alcohol, a secondary alcohol, a diol and a monocarboxylic acid amide.


The molecule <smiles>C1CO1</smiles> <smiles>C1CO1</smiles> is A  saturated organic heteromonocyclic parent that is a three-membered heterocycle of two carbon atoms and one oxygen atom. It has the role of mutagen . It has the role of allergen . It has the role of mouse metabolite . It is also related to or classified as gas molecular entity , saturated organic heteromonocyclic parent , oxacycle .


The molecule <smiles>NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=O</smiles> <smiles>NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=O</smiles> is conjugate acid of L-tyrosyl-L-arginine arising from deprotonation of the carboxy terminus and protonation of the side-chain guanidino group and the amino terminus; major species at pH 7.3. It is a conjugate acid of Tyr-Arg . It is also related to or classified as peptide cation .


The molecule <smiles>O=C(O)C\C=C\C=C/C=C/C=C/C=C/C=C/C=C\C=C\C=C(\C(=O)C)/C</smiles> <smiles>O=C(O)C\C=C\C=C/C=C/C=C/C=C/C=C/C=C\C=C\C=C(\C(=O)C)/C</smiles> is (3E,5Z,7E,9E,11E,13E,15Z,17E,19E)-20-methyl-21-oxodocosa-3,5,7,9,11,13,15,17,19-nonaenoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>[Tl+3]</smiles> <smiles>[Tl+3]</smiles> is thallium(3+).  It is also related to or classified as monoatomic trication  . It is also related to or classified as thallium cation , monoatomic thallium .


The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)NC([H])=O)O)OC)O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3NC([H])=O)C)OCCCCCC(OC)=O)O</smiles> <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)NC([H])=O)O)OC)O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3NC([H])=O)C)OCCCCCC(OC)=O)O</smiles> is A glycoside that consists of an N-formyl-2-O-methyl-alpha-D-perosamine residue and two N-formyl-alpha-D-perosamine residues linked sequentially (1->2) and (1->3) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. It is also related to or classified as glycoside  . It is also related to or classified as methyl ester  . It is also related to or classified as trisaccharide derivative .


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


The molecule <smiles>c1ccc2c(c1)oc1ccccc21</smiles> <smiles>c1ccc2c(c1)oc1ccccc21</smiles> is A mancude organic heterotricyclic parent that consists of a furan ring flanked by two benzene rings ortho-fused across the 2,3- and 4,5-positions. It has the role of xenobiotic . It is also related to or classified as mancude organic heterotricyclic parent , polycyclic heteroarene , dibenzofurans .


The molecule <smiles>CCCCCCCCC(CCCCCCCCC(=O)[O-])O</smiles> is a hydroxy saturated fatty acid anion resulting from the deprotonation of the carboxy group of 10-hydroxyoctadecanoic acid. It is a conjugate base of a 10-hydroxyoctadecanoic acid.


The molecule <smiles>C(=CCC=C/C=C/C(C/C=C\CC)O)/C=C\C(CCCCCC([O-])=O)O</smiles> <smiles>C(=CCC=C/C=C/C(C/C=C\CC)O)/C=C\C(CCCCCC([O-])=O)O</smiles> is A docosanoid anion that is the conjugate base of 7,17-dihydroxy-(8Z,15E,19Z)-docosa-8,10,13,15,19-pentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as hydroxy polyunsaturated fatty acid anion  . It is also related to or classified as docosanoid anion .


The molecule <smiles>C([C@H](CC1=CC=C(C=C1)O)NC(C)=O)(=O)[O-]</smiles> <smiles>C([C@H](CC1=CC=C(C=C1)O)NC(C)=O)(=O)[O-]</smiles> is A monocarboxylic acid anion that is the conjugate base of N-acetyl-L-tyrosine, obtained by deprotonation of the carboxy group; 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 N-acyl-L-alpha-amino acid anion  .


The molecule <smiles>O1C2CC3C4(C(CC(O)C3C(C2)C1=O)C(OC(C4)C=5C=COC5)=O)C</smiles> <smiles>O1C2CC3C4(C(CC(O)C3C(C2)C1=O)C(OC(C4)C=5C=COC5)=O)C</smiles> is Diosbulbin E. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=C(C=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C(=C3O2)[C@@H]4[C@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O)O)O)O</smiles> is a biflavonoid isolated from the seeds of Garcinia kola that has been shown to exhibit hepatoprotective activity. It has a role as a hepatoprotective agent and a plant metabolite. It is a biflavonoid, a ring assembly, a member of dihydroflavonols, a secondary alpha-hydroxy ketone and a member of 4'-methoxyflavanones.


The molecule <smiles>O=C1C2=C(O)C3=C(C[C@@](O)(C(=O)C)C[C@@H]3O)C(=C2C(=O)C=4C1=C(OC)C=CC4)O</smiles> <smiles>O=C1C2=C(O)C3=C(C[C@@](O)(C(=O)C)C[C@@H]3O)C(=C2C(=O)C=4C1=C(OC)C=CC4)O</smiles> is Daunomycinone. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>C=1(C2=C(NC1CC3NC(=O)C(C)=C3CC)/C(=C/4\N=C(CC5C(C)=C(C=C)C(=O)N5)[C@@H](C)[C@@H]4CCC(=O)[O-])/[C@@H](C(=O)[O-])C2=O)C</smiles> <smiles>C=1(C2=C(NC1CC3NC(=O)C(C)=C3CC)/C(=C/4\N=C(CC5C(C)=C(C=C)C(=O)N5)[C@@H](C)[C@@H]4CCC(=O)[O-])/[C@@H](C(=O)[O-])C2=O)C</smiles> is O13(4)-desmethyl primary fluorescent dioxobilin-type chlorophyll catabolite(2-). Its functional parent is primary fluorescent dioxobilin-type chlorophyll catabolite(1-) . It is also related to or classified as dicarboxylic acid anion , linear tetrapyrrole anion .


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


The molecule <smiles>COc1cc(cc(O)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>COc1cc(cc(O)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an anthocyanin cation that is petunidin substituted at position 3 by a beta-D-glucosyl residue. It has the role of antioxidant . It has the role of metabolite . Its functional parent is petunidin . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as anthocyanin cation  . It is also related to or classified as aromatic ether .


The molecule <smiles>C1CN(C(=O)N1)CC2=CN=C(C=C2)Cl</smiles> is a imidazolidinone that is imidazolidin-2-one substituted by a (6-chloropyridin-3-yl)methyl group at position 1. It is a metabolite of the insecticide imidacloprid. It has a role as a marine xenobiotic metabolite. It is a monochloropyridine, an imidazolidinone and a member of ureas.


The molecule <smiles>O1C23C(C(C4OC4C2O)(C1=O)C)C(C56C3CCC(C5)C(C6)=C)C(O)=O</smiles> <smiles>O1C23C(C(C4OC4C2O)(C1=O)C)C(C56C3CCC(C5)C(C6)=C)C(O)=O</smiles> is Gibberellin A94. It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>O1c2ccccc2Oc2ccccc12</smiles> <smiles>O1c2ccccc2Oc2ccccc12</smiles> is oxanthrene.   It is also related to or classified as heteranthrene  . It is also related to or classified as dibenzodioxine , mancude organic heterotricyclic parent , oxacycle , polycyclic heteroarene .


The molecule <smiles>O=C(CCC/C=C\C/C=C\C\C=C/C=C/[C@H](CCCCC)OO)OC(CO)CO</smiles> <smiles>O=C(CCC/C=C\C/C=C\C\C=C/C=C/[C@H](CCCCC)OO)OC(CO)CO</smiles> is A 2-monoglyceride obtained by formal condensation of the carboxy group of 15(S)-HPETE with the 2-hydroxy group of glycerol. Its functional parent is 15(S)-HPETE .  It is also related to or classified as 2-monoglyceride  . It is also related to or classified as hydroperoxy fatty ester .


The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C(=O)[O-])O)C)C</smiles> is a steroid acid anion that is the conjugate base of 4alpha-carboxyzymosterol, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 3beta-hydroxy steroid and a 4-carboxyzymosterol(1-).


The molecule <smiles>C1CCCC1</smiles> is a cycloalkane that consists of five carbons each bonded with two hydrogens above and below the plane. The parent of the class of cyclopentanes. It has a role as a non-polar solvent. It is a member of cyclopentanes, a cycloalkane and a volatile organic compound.


The molecule <smiles>C1(CC=2C(C(C3=C1SC=C3)=C4CC[NH+](CC4)C)=CC=CC2)=O</smiles> <smiles>C1(CC=2C(C(C3=C1SC=C3)=C4CC[NH+](CC4)C)=CC=CC2)=O</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of ketotifen. It is a conjugate acid of ketotifen . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>O[C@@H]1C=C(O)C(=O)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1C=C(O)C(=O)[C@H](O)[C@H]1O</smiles> is A member of the class of  cyclohexenones that is cyclohex-2-en-1-one substituted by hydroxy groups at positions 2, 4, 5 and 6 (the 4R,5S,6R-stereoisomer). Its functional parent is cyclohex-2-enone . It is a conjugate acid of (3R,4S,5R)-3,4,5-trihydroxy-6-oxocyclohex-1-en-1-olate . It is also related to or classified as enol  .  It is also related to or classified as enone  . It is also related to or classified as cyclohexenones .


The molecule <smiles>CC(=CCC1=C2C(=CC3=C1O[C@@H](CC3=O)C4=C(C(=CC(=C4O)O)C5=C(C=C(C=C5)O)O)O)C=CC(O2)(C)C)C</smiles> is an extended flavonoid that consists of (2S)-flavanone substituted by hydroxy groups at positions 2', 3', and 6', a 2,4-dihyroxyphenyl group at position 5', a prenyl group at position 8 and a gem-dimethylpyran ring fused across positions 6 and 7. It has a role as a metabolite. It is a trihydroxyflavanone, an extended flavonoid, a member of resorcinols and a pyranochromane.


The molecule <smiles>O=C1O[C@H]2C=3C(O[C@@]4([C@H]2C[C@@H](C)O4)C[C@H]5OC(=O)CC5)=CC(=C6C3C1=C(O)C=C6C)OC</smiles> <smiles>O=C1O[C@H]2C=3C(O[C@@]4([C@H]2C[C@@H](C)O4)C[C@H]5OC(=O)CC5)=CC(=C6C3C1=C(O)C=C6C)OC</smiles> is Neonectriolide C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[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)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is N-[(3R,9R,10R)-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]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O[C@]1([C@@H](OC)C(=O)NC2=C1C(O)=C(C=C2)/C=C/C(CCC=C(C)C)(C)O)C3=CC=C(OC)C=C3</smiles> <smiles>O[C@]1([C@@H](OC)C(=O)NC2=C1C(O)=C(C=C2)/C=C/C(CCC=C(C)C)(C)O)C3=CC=C(OC)C=C3</smiles> is [(1'E)-3'-hydroxy-3',7'-dimethylocta-1',6'-dien-1'-yl]-quinolinone B. Its functional parent is Quinolinone B . It is also related to or classified as quinolines .


The molecule <smiles>COC(=O)CCc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(CCC(O)=O)c5C)[C@]1(C)[C@H](C(=O)OC)C(=CC=C41)C(=O)OC)c(C)c3C=C</smiles> <smiles>COC(=O)CCc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(CCC(O)=O)c5C)[C@]1(C)[C@H](C(=O)OC)C(=CC=C41)C(=O)OC)c(C)c3C=C</smiles> is the 2(1),2(2),13-trimethyl ester of (2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. Its functional parent is (2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid . It is also related to or classified as methyl ester  . It is also related to or classified as carboxylic acid  . It is also related to or classified as beta-substituted porphyrin .


The molecule <smiles>CCCCCCCCCCCCCCOCC(=O)COP(=O)(O)O</smiles> is a 1-alkylglycerone 3-phosphate in which the alkyl group is specified as tetradecyl It is a conjugate acid of a 1-tetradecylglycerone 3-phosphate(2-).


The molecule <smiles>O1[C@@H](OC[C@H]2O[C@H](O)[C@H](NC(=O)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> <smiles>O1[C@@H](OC[C@H]2O[C@H](O)[C@H](NC(=O)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> is an amino disaccharide consisting of beta-D-galactopyranose and 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. Its functional parent is beta-D-galactose . Its functional parent is N-acetyl-alpha-D-glucosamine . It is also related to or classified as acetamides , amino disaccharide , glycosylglucose derivative .


The molecule <smiles>O=C(NC1=CC(Cl)=C(C2=CC=CC=C2OC(F)(F)F)C(Cl)=C1)CC3=CC=C(S(=O)(CC)=O)C=C3</smiles> <smiles>O=C(NC1=CC(Cl)=C(C2=CC=CC=C2OC(F)(F)F)C(Cl)=C1)CC3=CC=C(S(=O)(CC)=O)C=C3</smiles> is gSK805 is an orally active and CNS penetrant RORgammat inhibitor. GSK805 inhibits RORgamma and Th17 cells differentiation. GSK805 inhibits the function of Th17 cells. GSK805 can be used for the research of immunity. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC=C(C=C3)OC(=O)C4=CC=CO4</smiles> <smiles>CC1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC=C(C=C3)OC(=O)C4=CC=CO4</smiles> is 2-furancarboxylic acid [4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] ester. It is also related to or classified as pyranopyrazole , 2-furoate ester .


The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC</smiles> is lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues. It has the role of Escherichia coli metabolite . It is a conjugate acid of (KDO)2-lipid IVA(6-) . It is also related to or classified as lipid As .


The molecule <smiles>OC(=O)c1ccccc1Cl</smiles> <smiles>OC(=O)c1ccccc1Cl</smiles> is A monochlorobenzoic acid having the chloro group at the 2-position. It has the role of plant hormone . It has the role of plant metabolite . It is a conjugate acid of 2-chlorobenzoate .  It is also related to or classified as 2-halobenzoic acid  . It is also related to or classified as monochlorobenzoic acid .


The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O)O)O)[NH3+]</smiles> is an organic cation obtained by protonation of one of the two free amino groups of 2-deoxystreptamine. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a 2-deoxystreptamine(2+). It is a conjugate acid of a 2-deoxystreptamine.


The molecule <smiles>[O-][N+](=O)C1=CC=C(\C=C2/CN(C\C(=C/C3=CC=C(C=C3)[N+]([O-])=O)C2=O)C(=O)C=C)C=C1</smiles> <smiles>[O-][N+](=O)C1=CC=C(\C=C2/CN(C\C(=C/C3=CC=C(C=C3)[N+]([O-])=O)C2=O)C(=O)C=C)C=C1</smiles> is A member of the class of piperidones that is piperidin-4-one substituted by a 3-oxoprop-1-en-3-yl group at position 1 and 4-nitrobenzylidene groups at positions 3 and 5. It is an inhibitor of ubiquitin-specific-processing protease 14 (USP14) and ubiquitin carboxyl-terminal hydrolase isozyme L5 (UCHL5). It has the role of antineoplastic agent . It has the role of proteasome inhibitor . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It is also related to or classified as acrylamides , nitrophenol , piperidones .


The molecule <smiles>O=C/1NC(CC(=O)N)C(\C1=C/2\OC(C(C)C=C2)C(C)C)=O</smiles> <smiles>O=C/1NC(CC(=O)N)C(\C1=C/2\OC(C(C)C=C2)C(C)C)=O</smiles> is (5Z)-Bripiodionen. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(=CC=C/C=C/C(C(C/C=C\CC)O)O)C=CC(CCCCCC([O-])=O)O</smiles> <smiles>C(=CC=C/C=C/C(C(C/C=C\CC)O)O)C=CC(CCCCCC([O-])=O)O</smiles> is A docosanoid anion that is the conjugate base of 7,16,17-trihydroxy-(14E,19Z)-docosa-8,10,12,14,19-pentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as hydroxy polyunsaturated fatty acid anion  . It is also related to or classified as docosanoid anion .


The molecule <smiles>CC(CC(=O)OC[C@]12CC[C@H]([C@@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CC(C)C(=O)O)C)C(=C)C)C(=O)O</smiles> is a pentacyclic triterpenoid that is betulin acylated at positions O-3 and O-28 by 3-carboxybutanoyl groups. It is isolated from Syzygium claviflorum. It has a role as a metabolite. It derives from a betulin.


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(=O)C3=C(OC2C4=CC=C(OC)C=C4)C(=C(O[C@@H]5OC([C@H](O)[C@H](O)C5O)CO)C=C3O)CC=C(C)C)CO[C@@H]6OC([C@H](O)C(O)[C@@H]6O)C</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(=O)C3=C(OC2C4=CC=C(OC)C=C4)C(=C(O[C@@H]5OC([C@H](O)[C@H](O)C5O)CO)C=C3O)CC=C(C)C)CO[C@@H]6OC([C@H](O)C(O)[C@@H]6O)C</smiles> is 8-Prenylkaempferol 4'-methyl ether 3-rhamnosyl-(1->6)-galactoside-7-galactoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


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)CNC</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)CNC</smiles> is N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-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>CCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5[C@H]([C@@H](C(=N5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)[O-])[C@H](C4=O)C(=O)OC)C)C=O.[Mg+2]</smiles> is a cyclic tetrapyrrole anion that is the conjugate base of chlorophyllide b, arising from deprotonation of the carboxy group. It is a cyclic tetrapyrrole anion and a monocarboxylic acid anion. It is a conjugate base of a chlorophyllide b. It is a conjugate acid of a chlorophyllide b(2-).


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(C=3OC(CC(=O)C3C(O)=C2C)C4=CC=C(O)C=C4)C)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(C=3OC(CC(=O)C3C(O)=C2C)C4=CC=C(O)C=C4)C)CO</smiles> is Cyrtopterin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


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


The molecule <smiles>[Os+3]</smiles> <smiles>[Os+3]</smiles> is osmium(3+).  It is also related to or classified as monoatomic trication  . It is also related to or classified as osmium cation .


The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)OC)O[C@@H]2[C@@H]([C@H](O[C@@H]([C@H]2NC([H])=O)C)OCCCCCC(OC)=O)O</smiles> <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)OC)O[C@@H]2[C@@H]([C@H](O[C@@H]([C@H]2NC([H])=O)C)OCCCCCC(OC)=O)O</smiles> is A glycoside that consists of an N-formyl-2-O-methyl-alpha-D-perosamine residue linked (1->3) to an N-formyl-alpha-D-perosamine residue which is linked glycosidically to a 5-(methoxycarbonyl)pentyl group. It is also related to or classified as glycoside  . It is also related to or classified as methyl ester  . It is also related to or classified as disaccharide derivative .


The molecule <smiles>OC[C@H](O)[C@@H](O)C(=O)[C@H](O)C(O)=O</smiles> <smiles>OC[C@H](O)[C@@H](O)C(=O)[C@H](O)C(O)=O</smiles> is A derivative of L-gulonic acid having a keto group at the 3-position. It has the role of Escherichia coli metabolite . Its functional parent is L-gulonic acid . It is a conjugate acid of 3-dehydro-L-gulonate . It is also related to or classified as ketoaldonic acid , hexonic acid .


The molecule <smiles>CN(C)C(CCC1=NC=C(N1)C[C@@H](C(=O)O)N)C(=O)O</smiles> is a L-histidine derivative that is L-histidine substituted at poisition 2 (on the imidazole ring) by a 3-carboxy-3-(dimethylamino)propyl group. It is a non-proteinogenic L-alpha-amino acid and a L-histidine derivative. It is a tautomer of a 2-[3-carboxylato-3-(dimethylammonio)propyl]-L-histidine dizwitterion.


The molecule <smiles>O=C1C=C2C3=C(O[C@@]([C@@]2(O)CC1)(CCC=C(C)C)C)C=CC(=C3)O</smiles> <smiles>O=C1C=C2C3=C(O[C@@]([C@@]2(O)CC1)(CCC=C(C)C)C)C=CC(=C3)O</smiles> is (+/-)-cochlearol W. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O=C1C=CC(C)(C)[C@]2([C@]1([C@@H]3[C@@](OC=4O[C@H](C)CC(C4C3)=O)(C)CC2)C)O</smiles> <smiles>O=C1C=CC(C)(C)[C@]2([C@]1([C@@H]3[C@@](OC=4O[C@H](C)CC(C4C3)=O)(C)CC2)C)O</smiles> is Talarolutin D. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C(C=CC=C/C=C/[C@H](C/C=C\CC)O)=CC([C@H](CCCCCC([O-])=O)O)O</smiles> <smiles>C(C=CC=C/C=C/[C@H](C/C=C\CC)O)=CC([C@H](CCCCCC([O-])=O)O)O</smiles> is A docosanoid anion that is the conjugate base of (7S,8,17S)-trihydroxy-(15E,19Z)-docosa-9,11,13,15,19-pentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as hydroxy polyunsaturated fatty acid anion  . It is also related to or classified as docosanoid anion .


The molecule <smiles>OC(=O)C1CSCN1</smiles> <smiles>OC(=O)C1CSCN1</smiles> is A sulfur-containing amino acid that is proline in which the methylene group at position 4 is replaced by a sulfur atom. It has the role of antioxidant . It has the role of antidote . It has the role of hepatoprotective agent . It is also related to or classified as sulfur-containing amino acid , thiazolidinemonocarboxylic acid , non-proteinogenic alpha-amino acid .


The molecule <smiles>CC1=CCC(CC1)(C(C)C)O</smiles> is a terpineol that is 1-menthene carrying a hydroxy substituent at position 4. It has a role as a plant metabolite, an antibacterial agent, an antioxidant, an anti-inflammatory agent, an antiparasitic agent, an antineoplastic agent, an apoptosis inducer and a volatile oil component. It is a terpineol and a tertiary alcohol.


The molecule <smiles>CC1(C)CC(CC(C)(C)N1[O])OC(=O)C1=CC=CC=C1</smiles> <smiles>CC1(C)CC(CC(C)(C)N1[O])OC(=O)C1=CC=CC=C1</smiles> is A member of the class of piperidines that is TEMPO carrying a benzoyloxy group at position 4. It has the role of spin probe . It has the role of radical scavenger . Its functional parent is 4-hydroxy-TEMPO . It is also related to or classified as piperidines , benzoate ester , aminoxyls .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCC/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> is an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester resulting from the formal esterification of the carboxy group of ascr#3 with the anomeric hydroxy group of beta-D-glucopyranose. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester, an (omega-1)-hydroxy fatty acid ascaroside and an alpha,beta-unsaturated carboxylic ester. It derives from an ascr#3.


The molecule <smiles>O([C@@H]1C(O)[C@H](O)[C@@H](OC1C)OCC2O[C@@H](OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(OC)C=C5)C(O)[C@@H](O)[C@@H]2O)[C@@H]6OC([C@H](O)C(O)[C@@H]6O)C</smiles> <smiles>O([C@@H]1C(O)[C@H](O)[C@@H](OC1C)OCC2O[C@@H](OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(OC)C=C5)C(O)[C@@H](O)[C@@H]2O)[C@@H]6OC([C@H](O)C(O)[C@@H]6O)C</smiles> is Kaempferol 4'-methyl ether 3-(4Rha-rhamnosylrutinoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[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)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is 1-[(3S,9S,10R)-12-[(2S)-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]-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>OC(CC[N+]([O-])=O)=O</smiles> <smiles>OC(CC[N+]([O-])=O)=O</smiles> is A C-nitro compound that is propanoic acid in which one of the methyl hydrogens has been replaced by a nitro group. It has the role of mycotoxin . It has the role of neurotoxin . It has the role of antimycobacterial drug . It has the role of EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor . Its functional parent is propionic acid . It is a conjugate acid of 3-nitropropanoate . It is also related to or classified as C-nitro compound .


The molecule <smiles>[NH3+]CCCC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C([O-])=O</smiles> <smiles>[NH3+]CCCC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C([O-])=O</smiles> is A peptide cation obtained by deprotonation of the carboxy terminus and protonation of the amino groups of Lys-Lys; major species at pH 7.3. It is a conjugate acid of Lys-Lys . It is also related to or classified as peptide cation .


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@H]1OP(O)(O)=O</smiles> <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@H]1OP(O)(O)=O</smiles> is (Kdo)2-lipid A (E. coli). It has the role of Escherichia coli metabolite . Its functional parent is lipid A (E. coli) . It is a conjugate acid of (Kdo)2-lipid A(6-) (E. coli) .  It is also related to or classified as dodecanoate ester  . It is also related to or classified as tetradecanoate ester  . It is also related to or classified as lipid As .


The molecule <smiles>[H]C(=O)[C@H](NC(C)=O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H](O)CO</smiles> <smiles>[H]C(=O)[C@H](NC(C)=O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H](O)CO</smiles> is N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-aldehydo-D-glucosamine. Its functional parent is beta-D-glucosaminyl-(1->4)-aldehydo-D-glucosamine . It is also related to or classified as N,N'-diacetylchitobioses .


The molecule <smiles>C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O</smiles> is a steroid glucosiduronic acid having androsterone as the steroid component. It has a role as a metabolite, a human metabolite and a mouse metabolite. It is a beta-D-glucosiduronic acid and a steroid glucosiduronic acid. It derives from an androsterone and a beta-D-glucuronic acid.


The molecule <smiles>O=C1C=2C(=O)C3=C(C=C(O)C=C3C)C(C2C(C)(C)C=4C1=C(O)C=C(O)C4)=O</smiles> <smiles>O=C1C=2C(=O)C3=C(C=C(O)C=C3C)C(C2C(C)(C)C=4C1=C(O)C=C(O)C4)=O</smiles> is Tetarimycin A. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCC)=O</smiles> <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCC)=O</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an undecanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose . Its functional parent is undecanoic acid . It is also related to or classified as glycophytoceramide .


The molecule <smiles>C(C1[NH2+]CSC1)(=O)[O-]</smiles> <smiles>C(C1[NH2+]CSC1)(=O)[O-]</smiles> is an alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of thioproline; major species at pH 7.3. It has the role of antioxidant . It has the role of antidote . It is also related to or classified as alpha-amino-acid zwitterion  .


The molecule <smiles>CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4C3=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)C)O</smiles> is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a metabolite, an antineoplastic agent and a plant metabolite. It is a pentacyclic triterpenoid and a diol.


The molecule <smiles>[Tl+]</smiles> <smiles>[Tl+]</smiles> is thallium(1+).  It is also related to or classified as monoatomic monocation  . It is also related to or classified as thallium cation , monoatomic thallium .


The molecule <smiles>CCCCC[C@H](C[C@H](C[C@@H]1CC2=C(C(=C3C(=C2)C=C(C(=C3O)C4=C(C5=C(C6=C(C[C@H](OC6=O)C[C@@H](C[C@@H](CCCCC)O)O)C=C5C=C4OC)O)O)OC)O)C(=O)O1)O)O</smiles> is i would ideally like to have both the M and the P atropisomer, but I don't know how to indicate atropisomerism


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)NC(=O)C)O)O</smiles> is a methyl glycoside that is beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc in which the anomeric hydroxy group is replaced by a beta-methoxy. It is a methyl glycoside, a tetrasaccharide derivative and a glucosamine oligosaccharide. It derives from a beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc.


The molecule <smiles>Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O</smiles> <smiles>Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O</smiles> is an aryl sulfide that is diphenyl sulfide in which each phenyl group is substituted at position 2 by hydroxy and at positions 3 and 5 by chlorine. A fungicide and anthelmintic, it was used in various topical drug products for the treatment of liver flukes, but withdrawn after being shown to be a potent photosensitizer with the potential to cause serious skin disorders. It has the role of antiplatyhelmintic drug . It has the role of antifungal agrochemical . It is also related to or classified as dichlorobenzene  . It is also related to or classified as polyphenol , aryl sulfide , organochlorine pesticide , bridged diphenyl fungicide , bridged diphenyl antifungal drug .


The molecule <smiles>CCOc1ccc(cc1)C(C)(C)CO</smiles> <smiles>CCOc1ccc(cc1)C(C)(C)CO</smiles> is 2-(4-ethoxyphenyl)-2-methylpropan-1-ol. Its functional parent is 4-tert-butylphenol . It is also related to or classified as propan-1-ols  . It is also related to or classified as aromatic ether .


The molecule <smiles>CC1=CC(=CC=C1)NC(=O)C(=CC2=CC=C(C=C2)SC)C#N</smiles> <smiles>CC1=CC(=CC=C1)NC(=O)C(=CC2=CC=C(C=C2)SC)C#N</smiles> is 2-cyano-N-(3-methylphenyl)-3-[4-(methylthio)phenyl]-2-propenamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as cinnamamides .


The molecule <smiles>O=C(CC(C(O)=O)NC(=N)N)O</smiles> <smiles>O=C(CC(C(O)=O)NC(=N)N)O</smiles> is an aspartic acid derivative comprising aspartic acid carrying an N-amidino substituent. It is also related to or classified as aspartic acid derivative , guanidines , dicarboxylic acid .


The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)OC)OC)O[C@@H]2[C@@H]([C@H](O[C@@H]([C@H]2NC([H])=O)C)OCCCCCC(OC)=O)O</smiles> <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)OC)OC)O[C@@H]2[C@@H]([C@H](O[C@@H]([C@H]2NC([H])=O)C)OCCCCCC(OC)=O)O</smiles> is A glycoside that consists of an N-formyl-2,3-di-O-methyl-alpha-D-perosamine residue linked (1->3) to an N-formyl-alpha-D-perosamine residue which is linked glycosidically to a 5-(methoxycarbonyl)pentyl group. It is also related to or classified as glycoside  . It is also related to or classified as methyl ester  . It is also related to or classified as disaccharide derivative .


The molecule <smiles>CCC1=C(C=C2CC(CC2=C1)[NH2+]C[C@@H](C3=C4C=CC(=O)NC4=C(C=C3)O)O)CC</smiles> is an organic cation that is the conjugate acid of indacaterol, obtained by protonation of the secondary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an indacaterol.


The molecule <smiles>CC=1C=C(N/C(=N/C=2C=CC(=C(C2)F)F)/O)N(C3=CC=CC=C3)N1</smiles> <smiles>CC=1C=C(N/C(=N/C=2C=CC(=C(C2)F)F)/O)N(C3=CC=CC=C3)N1</smiles> is ML297. It has the role of potassium channel opener . It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C</smiles> is N-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C/1N[C@H](C(=O)N\C1=C/C=2C3=C(C=CC(=C3)C[C@H](O)C(O)(C)C)NC2C(C=C)(C)C)C</smiles> <smiles>O=C/1N[C@H](C(=O)N\C1=C/C=2C3=C(C=CC(=C3)C[C@H](O)C(O)(C)C)NC2C(C=C)(C)C)C</smiles> is Dihydroxyisoechinulin A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(C=C/C=C\C=C\[C@H](C/C=C\CC)O)=C[C@@H]([C@@H](C/C=C\CCC([O-])=O)O)SC[C@H]([NH3+])C(=O)[O-]</smiles> <smiles>C(C=C/C=C\C=C\[C@H](C/C=C\CC)O)=C[C@@H]([C@@H](C/C=C\CCC([O-])=O)O)SC[C@H]([NH3+])C(=O)[O-]</smiles> is A docosanoid anion obtained by deprotonation of the two carboxy groups and protonation of the alpha-amino group of (8S)-cystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid; major species at pH 7.3. It is also related to or classified as docosanoid anion , dicarboxylic acid monoanion .