The molecule <smiles>C/C(=C\\[C@H]1[C@@H](CC2=CNC3=CC=CC1=C23)[NH2+]C)/C=O</smiles> is an indole alkaloid cation that is the conjugate acid of chanoclavine-I aldehyde obtained by protonation of the secondary amino group. Major species at pH 7.3 It is a conjugate acid of a chanoclavine-I aldehyde.


The molecule <smiles>COc1cc(CCNC(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O</smiles> <smiles>COc1cc(CCNC(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O</smiles> is N-trans-feruloyl-3-methoxytyramine. It has the role of metabolite . It is also related to or classified as hydroxycinnamic acid .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=N3</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=N3</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CN1C[C@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> <smiles>CN1C[C@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> is LSM-14529. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=CC=C1C(=O)NCC(=O)[O-])N</smiles> is a hippurate that is the conjugate base of p-aminohippuric acid, arising from deprotonation of the carboxy group. It is a conjugate base of a p-aminohippuric acid.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3F</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3F</smiles> is N-[(5R,6R,9S)-8-[(2-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-(2-fluorophenyl)-3-[(5R,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1C(C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1C=CN=C5)C)OC(=O)C6=CC=CC=C6)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C</smiles> is a sesquiterpene alkaloid that is isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is an acetate ester, a benzoate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid.


The molecule <smiles>C1(C(O)C(CO)OC(C1O)OC=2C=CC(/C=C/C(=O)NCCC3=CC(=C(C=C3)O)OC)=CC2OC)O</smiles> <smiles>C1(C(O)C(CO)OC(C1O)OC=2C=CC(/C=C/C(=O)NCCC3=CC(=C(C=C3)O)OC)=CC2OC)O</smiles> is feruloyl-3-methoxytyramine glycoside. Its functional parent is N-trans-feruloyl-3-methoxytyramine . It is also related to or classified as glycoside  . It is also related to or classified as hydroxycinnamic acid .


The molecule <smiles>O=C/1N[C@@H](C(=O)N(\C1=C/C2=CC=CC=C2)C)CC3=C(O)C=CC=C3</smiles> <smiles>O=C/1N[C@@H](C(=O)N(\C1=C/C2=CC=CC=C2)C)CC3=C(O)C=CC=C3</smiles> is (+)-5-hydroxydiphenylalazine A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>FC=1C=C2C(N(C(=O)C2NC(=O)C)CCN3CCOCC3)=CC1.Cl</smiles> <smiles>FC=1C=C2C(N(C(=O)C2NC(=O)C)CCN3CCOCC3)=CC1.Cl</smiles> is N-[5-Fluoro-1-(2-morpholin-4-ylethyl)-2-oxo-3H-indol-3-yl]acetamide;hydron;chloride. It has the role of anticoronaviral agent . It is also related to or classified as N-acyl-amino acid .


The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@@H]([C@@H]4O)O)C</smiles> is an androstanoid that is testosterone substituted by a beta-hydroxy group at position 16. A natural product found in Daphnia magna exposed to the biocide tributyltin. It has a role as an androgen and a Daphnia magna metabolite. It is a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, an androstanoid and a 16beta-hydroxy steroid. It derives from a testosterone.


The molecule <smiles>C1(=CC=C2NC(C(C2=C1)=O)=O)I</smiles> <smiles>C1(=CC=C2NC(C(C2=C1)=O)=O)I</smiles> is 5-Iodoisatin. It has the role of anticoronaviral agent . It is also related to or classified as indoles .


The molecule <smiles>CCCCCCC[C@H]1CCC(=O)O1</smiles> <smiles>CCCCCCC[C@H]1CCC(=O)O1</smiles> is gamma-undecanolactone. Its functional parent is undecanoic acid . It is also related to or classified as butan-4-olide .


The molecule <smiles>C/C/1=C/2\\[C@@]([C@@H](C(=N2)/C=C\\3/[C@@]([C@@H](/C(=C/C4=C(C(=C(N4)CC5=C(C(=C1N5)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)/N3)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O</smiles> is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which three methyl groups have been introduced at positions 2, 7 and 20 of the tetrapyrrole framework. It is a conjugate acid of a precorrin-3A(7-).


The molecule <smiles>C1(NC2=CC=C(C=C2C1=O)Cl)=O</smiles> <smiles>C1(NC2=CC=C(C=C2C1=O)Cl)=O</smiles> is 5-Chloro-1H-indole-2,3-dione. It has the role of anticoronaviral agent . It is also related to or classified as indoles .


The molecule <smiles>C(N1N=C(C2=C1N=CC=C2)C=3N=C(C(=CN3)C4CC4)N)C=5C=CC=CC5F</smiles> <smiles>C(N1N=C(C2=C1N=CC=C2)C=3N=C(C(=CN3)C4CC4)N)C=5C=CC=CC5F</smiles> is A pyrazolopyridine that is 1H-pyrazolo[3,4-b]pyridine which is substituted by a 2-fluorobenzyl group at position 1 and by a 4-amino-5-cyclopropylpyrimidin-2-yl group at position 3. It is an activator of soluble guanylate cyclase. It has the role of vasodilator agent . It has the role of antihypertensive agent . It has the role of platelet aggregation inhibitor . It has the role of soluble guanylate cyclase activator .    It is also related to or classified as monofluorobenzenes  . It is also related to or classified as aminopyrimidine , pyrazolopyridine , cyclopropanes .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C)N=N2)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C)N=N2)[C@H](C)CO</smiles> is N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylmethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-phenylmethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C/C(=C\\C[C@@H]1C(=C)CC[C@@H]2[C@@]1(CCCC2(C)C)C)/C=C</smiles> is a diterpene derived from labdane by dehydrogenation across the C(8)-C(17), C(12)-C(13) and C(14)-C(15) bonds. It derives from a hydride of a labdane.


The molecule <smiles>CCC(C)C(=O)O[C@H]1CC[C@@H]2[C@@]([C@@H](C[C@@H]([C@]2([C@@]13CO3)COC(=O)C)OC(=O)C)C)(C)[C@@H]4C[C@H]5CC(O[C@H]5O4)O</smiles> is a diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has a role as an antifeedant and a plant metabolite. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal.


The molecule <smiles>[H]C(=O)CC#C</smiles> <smiles>[H]C(=O)CC#C</smiles> is A butynal which has a monosubstituted triple bond. It has the role of mouse metabolite .  It is also related to or classified as alpha-CH2-containing aldehyde  . It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as butynal .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CSCCC[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of any L-polyhomomethionine; major species at pH 7.3. It is a L-alpha-amino acid zwitterion and a sulfur-containing amino-acid anion. It is a tautomer of a L-polyhomomethionine.


The molecule <smiles>C(CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)[O-])O)O)O)C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)[O-])O)O</smiles> is a leukotriene anion obtained by deprotonation of the carboxylic acid functions of 20-hydroxy-20-oxoleukotriene B4-20-(beta-D-glucuronide); major species at pH 7.3. It is a leukotriene anion, a dicarboxylic acid dianion and a carbohydrate acid derivative anion. It is a conjugate base of a 20-hydroxy-20-oxoleukotriene B4-20-(beta-D-glucuronide).


The molecule <smiles>C=1C=CC=C(C1)CCC2=CC=C(C=C2)COC3=C(C=CC=C3)CCN(CCCCC(O)=O)CC4=CC=C(C=C4)C(O)=O</smiles> <smiles>C=1C=CC=C(C1)CCC2=CC=C(C=C2)COC3=C(C=CC=C3)CCN(CCCCC(O)=O)CC4=CC=C(C=C4)C(O)=O</smiles> is A benzoic acid that is 4-(aminomethyl)benzoic acid in which the amino group is substituted by 4-carboxybutyl and 2-(2-{[4-(2-phenylethyl)benzyl]oxy}phenyl)ethyl groups. It is a soluble guanylate cyclase activator, used for the treatment of acute decompensated heart failure. It has the role of vasodilator agent . It has the role of antihypertensive agent . It has the role of soluble guanylate cyclase activator . It is also related to or classified as benzoic acids , aromatic ether , dicarboxylic acid , tertiary amino compound .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc3C[C@@H](C([O-])=O)\[N+](=C/C=C4C[C@@H](NC(=C\4)C(O)=O)C(O)=O)c3cc2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc3C[C@@H](C([O-])=O)\[N+](=C/C=C4C[C@@H](NC(=C\4)C(O)=O)C(O)=O)c3cc2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is Isobetanin. Its functional parent is betanidin .  It is also related to or classified as glycoside  . It is also related to or classified as betalain .


The molecule <smiles>Oc1c(ccc2ccccc12)C([O-])=O</smiles> <smiles>Oc1c(ccc2ccccc12)C([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 1-hydroxy-2-naphthoic acid. It has the role of fungal xenobiotic metabolite . It has the role of bacterial xenobiotic metabolite . Its functional parent is 2-naphthoate . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>CC(=O)N[C@@H](C1=CC=CC=C1)C(=O)O</smiles> is an N-acyl-L-alpha-amino acid that is L-alpha-phenylglycine in which a hydrogen attached to the nitrogen has been replaced by an acetyl group. It is a N-acyl-L-alpha-amino acid, a glycine derivative and a non-proteinogenic amino acid derivative. It derives from a L-alpha-phenylglycine. It is a conjugate acid of a N-acetyl-L-alpha-phenylglycinate.


The molecule <smiles>CC1=CC(=O)OC(=C1C(=O)OCC2=CC(=CC=C2)[N+](=O)[O-])C</smiles> <smiles>CC1=CC(=O)OC(=C1C(=O)OCC2=CC(=CC=C2)[N+](=O)[O-])C</smiles> is 2,4-dimethyl-6-oxo-3-pyrancarboxylic acid (3-nitrophenyl)methyl ester. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)O)O</smiles> is a C20 hydroxy fatty acid having (5S)-, (6R)- and (15S)-hydroxy groups as well as (7E)- (9E)-, (11Z)- and (13E)-double bonds. It has a role as a metabolite and a human metabolite. It is a lipoxin, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a lipoxin A4(1-).


The molecule <smiles>N=1C(=NC(=C(C1N)NC(=O)OC)N)C=2C3=C(N(N2)CC=4C(=CC=CC4)F)N=CC(=C3)F</smiles> <smiles>N=1C(=NC(=C(C1N)NC(=O)OC)N)C=2C3=C(N(N2)CC=4C(=CC=CC4)F)N=CC(=C3)F</smiles> is A pyrazolopyridine that is 5-fluoro-1H-pyrazolo[3,4-b]pyridine in which the amino hydrogen at position 1 has been substituted by a 2-fluorobenzyl group and the hydrogen at position 3 has been substituted by a 4,6-diamino-5-[(methoxycarbonyl)amino]pyrimidin-2-yl group. It is a soluble guanylate cyclase stimulator which is used for treatment of chronic heart failure. It has the role of vasodilator agent . It has the role of antihypertensive agent . It has the role of soluble guanylate cyclase activator .  It is also related to or classified as organofluorine compound  . It is also related to or classified as carbamate ester , aminopyrimidine , pyrazolopyridine .


The molecule <smiles>C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C)OC</smiles> <smiles>C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C)OC</smiles> is LSM-14496. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COS([O-])(=O)=O.C[N+]1(C)CCC(CC1)=C(c1ccccc1)c1ccccc1</smiles> <smiles>COS([O-])(=O)=O.C[N+]1(C)CCC(CC1)=C(c1ccccc1)c1ccccc1</smiles> is the alkene resulting from the formal Wittig olefination of benzophenone and 1,1-dimethyl-4-bromopiperidinium methylsulfate. A quaternary ammonium anticholinergic, it binds muscarinic acetycholine receptors and thereby decreases secretory excretion of stomach acids, saliva and sweat, It is used topically in the treatment of hyperhidorsis (excessive sweating). It has the role of bronchodilator agent . It has the role of muscarinic antagonist . It has the role of parasympatholytic . It is also related to or classified as piperidines , quaternary ammonium salt .


The molecule <smiles>C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is a tripeptide composed of L-glutamic acid, L-alanine, and glycine residues joined in sequence by peptide linkages. It has a role as a mammalian metabolite. It derives from a L-glutamic acid, a L-alanine and a glycine.


The molecule <smiles>C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]5[C@H](O[C@H](CO)[C@@H](O)[C@@H]5O[C@H]5O[C@H](C)[C@H](O)C[C@H]5O)O[C@H]5[C@H](C)O[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]5[C@H](O[C@H](CO)[C@@H](O)[C@@H]5O[C@H]5O[C@H](C)[C@H](O)C[C@H]5O)O[C@H]5[C@H](C)O[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)C[C@H]1O</smiles> is A branched octasaccharide consisting of two repeating tetrasaccharide units; isolated from phage P22 endo-rhamnosidase cleaved S. typhimurium O-polysaccharide chains. It has the role of epitope . It is also related to or classified as oligosaccharide  .


The molecule <smiles>OC(=O)c1cccc(OP(O)(=O)CNC(=O)Cc2ccccc2)c1</smiles> <smiles>OC(=O)c1cccc(OP(O)(=O)CNC(=O)Cc2ccccc2)c1</smiles> is an organic 3-carboxyphenyl phosphonate monoester. It has the role of EC 3.5.2.6 (beta-lactamase) inhibitor . It is also related to or classified as aryl phosphonate .


The molecule <smiles>CNC1=CC=CC=C1C(=O)O[C@@H]2[C@@H]([C@H](O[C@H]2N3C=NC4=C3N=C(NC4=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O</smiles> is a purine ribonucleoside 5'-triphosphate that is GTP substituted at the 2' position by an N-methylanthraniloyl group. It has a role as a fluorescent probe. It derives from a 2'-MANT-GDP.


The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)Oc1ccc2CCCc2c1)c1ccccc1)C(O)=O</smiles> <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)Oc1ccc2CCCc2c1)c1ccccc1)C(O)=O</smiles> is carindacillin. It is a conjugate acid of carindacillin(1-) . It is also related to or classified as penicillin  .


The molecule <smiles>C=1(C(=CN=C(N1)C=2C=C(N(N2)CC=3C(=CC=CC3)F)C=4C=CON4)F)NCC(O)(C(F)(F)F)C(F)(F)F</smiles> <smiles>C=1(C(=CN=C(N1)C=2C=C(N(N2)CC=3C(=CC=CC3)F)C=4C=CON4)F)NCC(O)(C(F)(F)F)C(F)(F)F</smiles> is A member of the class of pyrazoles that is 5-fluoro-2-(1H-pyrazol-3-yl)pyrimidine which is substituted by a 2-fluorobenzyl group at position 1, 1,2-oxazol-3-yl group at position 5, and by a [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]nitrilo group at position 4. It is a soluble guanylate cyclase stimulator under clinical development for the treatment of heart failure with preserved ejection fraction. It has the role of vasodilator agent . It has the role of antihypertensive agent . It has the role of anti-inflammatory agent . It has the role of soluble guanylate cyclase activator .  It is also related to or classified as tertiary alcohol  .   It is also related to or classified as isoxazoles  . It is also related to or classified as monofluorobenzenes  . It is also related to or classified as organofluorine compound  . It is also related to or classified as pyrazoles , aminopyrimidine , secondary amino compound .


The molecule <smiles>O=C1CCCC2=CC3=C(CC4(C3)CC3=C(C4)C=C4C(=O)CCCC4=C3)C=C12</smiles> <smiles>O=C1CCCC2=CC3=C(CC4(C3)CC3=C(C4)C=C4C(=O)CCCC4=C3)C=C12</smiles> is A spiro compound that consists of two units of 1,2,3,6,7,8-hexahydro-5H-cyclopenta[b]naphthalen-5-one fused together at position 2. It is an inhibitor of Hepatitis C virus E2 protein that exhibits inhibitory activity against hepatitis C virus infections. It has the role of antiviral agent .    It is also related to or classified as diketone  . It is also related to or classified as spiro compound , carbopolycyclic compound , cyclic ketone .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=CC=C3F)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=CC=C3F)[C@@H](C)CO</smiles> is 3-(2-fluorophenyl)-1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC/C=C\\C/C=C\\C=C\\C(C(/C=C/C=C\\C(CCCCCC(=O)[O-])O)O)O</smiles> is a docosanoid anion that is the conjugate base of resolvin T2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion and a docosanoid anion. It is a conjugate base of a resolvin T2.


The molecule <smiles>CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O</smiles> is an organic triphosphate formed by condensation between the gamma-phospho group of cytidine 5'-triphosphate and ethanol. It derives from an ethanol and a CTP.


The molecule <smiles>C(N1N=C(C2=C1C=CC=C2)C=3OC(=CC3)CO)C=4C=CC=CC4</smiles> <smiles>C(N1N=C(C2=C1C=CC=C2)C=3OC(=CC3)CO)C=4C=CC=CC4</smiles> is A member of the class of indazoles that is 1H-indazole which is substituted by a benzyl group at position 1 and a 5-(hydroxymethyl)-2-furyl group at position 3. It is an activator of soluble guanylate cyclase and inhibits platelet aggregation. It has the role of antineoplastic agent . It has the role of vasodilator agent . It has the role of platelet aggregation inhibitor . It has the role of apoptosis inducer . It has the role of soluble guanylate cyclase activator .  It is also related to or classified as aromatic primary alcohol  . It is also related to or classified as furans , indazoles .


The molecule <smiles>[I-].CCOP(=O)(OCC)SCC[N+](C)(C)C</smiles> <smiles>[I-].CCOP(=O)(OCC)SCC[N+](C)(C)C</smiles> is the iodide salt of ecothiopate. An irreversible acetylcholinesterase inhibitor, it is used an ocular antihypertensive in the treatment of open-angle glaucoma, particularly when other drugs have proved inadequate. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It has the role of antiglaucoma drug . It has the role of miotic . It is also related to or classified as iodide salt , quaternary ammonium salt .


The molecule <smiles>S1C=2C(=NC(C)(C)C(C2C)=O)C[C@]3(C1=C(C(=O)C(C)(C)N3)C)C</smiles> <smiles>S1C=2C(=NC(C)(C)C(C2C)=O)C[C@]3(C1=C(C(=O)C(C)(C)N3)C)C</smiles> is (-)-xylaridine C. It is also related to or classified as organosulfur heterocyclic compound , organic heteromonocyclic ring .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC4=CC=CC=N4)N=N2)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC4=CC=CC=N4)N=N2)[C@H](C)CO</smiles> is 1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[3-(2-pyridinyloxy)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)NS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H](C(=C(O2)C(=O)O)O)O)OS(=O)(=O)O)OS(=O)(=O)O</smiles> is an oligosaccharide sulfate that is Delta(4)-beta-D-GlcpA2S-(1->4)-beta-D-GlcpNS in which the hydroxy group at position 6 of the 2-sulfoamino-beta-D-glucopyranose moiety has been converted into the corresponding sulfamic acid derivative. It is a disaccharide derivative, an oligosaccharide sulfate, a member of sulfamic acids and a monocarboxylic acid.


The molecule <smiles>Cl.[H][C@]1(OC(=O)CCCCCCCCCCCCC)C=C[C@@]2([H])[C@H]3Cc4ccc(OCc5ccccc5)c5O[C@]1([H])[C@]2(CCN3C)c45</smiles> <smiles>Cl.[H][C@]1(OC(=O)CCCCCCCCCCCCC)C=C[C@@]2([H])[C@H]3Cc4ccc(OCc5ccccc5)c5O[C@]1([H])[C@]2(CCN3C)c45</smiles> is the hydrochloride salt of myrophine. It has the role of opioid analgesic . It is also related to or classified as hydrochloride .


The molecule <smiles>CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN(C)C</smiles> is a member of the class of phenothiazines that is 10H-phenothiazine substituted by an acetyl group at position 2 and a 3-(dimethylamino)propyl group at position 10. It has a role as a phenothiazine antipsychotic drug. It is a methyl ketone, an aromatic ketone, a tertiary amino compound and a member of phenothiazines.


The molecule <smiles>C[C@H]1CCCCC[C@H](O)C(=O)[C@H](O)CC(=O)O1</smiles> <smiles>C[C@H]1CCCCC[C@H](O)C(=O)[C@H](O)CC(=O)O1</smiles> is A hexaketide lactone isolated from the sponge-associated fungus Cladosporium sp. It is a diastereoisomer of pandangolide 1a. It has the role of metabolite . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as macrolide  . It is also related to or classified as hexaketide .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccc3C(=O)c4ccccc4C(=O)c3c2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2ccc3C(=O)c4ccccc4C(=O)c3c2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A monosaccharide derivative that is  alizarin substituted by a beta-D-glucopyranosyl residue at position 2 via a glycosidic linkage. Its functional parent is alizarin . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as monohydroxyanthraquinone , monosaccharide derivative .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC[C@]34C=O</smiles> is an androstanoid that is androst-4-en-19-al substituted by oxo groups at positions 3 and 17. It has a role as a human metabolite. It is a 17-oxo steroid, a 19-oxo steroid, an androstanoid, a steroid aldehyde and a 3-oxo-Delta(4) steroid. It derives from an androst-4-ene-3,17-dione.


The molecule <smiles>C1CCC2=C(CC1)SC3=C2C(=O)N(C(=O)N3CC(=O)N)CC4=CC=CO4</smiles> <smiles>C1CCC2=C(CC1)SC3=C2C(=O)N(C(=O)N3CC(=O)N)CC4=CC=CO4</smiles> is 2-[3-(2-furanylmethyl)-2,4-dioxo-6,7,8,9-tetrahydro-5H-cyclohepta[2,3]thieno[2,4-b]pyrimidin-1-yl]acetamide. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)C)C)C)OC(=O)C)O</smiles> is a cardenolide glycoside compound consisting of digitoxin having an acetyl substituent at the 3-position on the D-ribo-hexopyranosyl residue at the non-reducing end. It has a role as an anti-arrhythmia drug, a cardiotonic drug and an enzyme inhibitor. It derives from a digitoxin.


The molecule <smiles>C1(C(OC(C(C1O)O)CO)OC(CCCCCCCC(O)=O)=O)O</smiles> <smiles>C1(C(OC(C(C1O)O)CO)OC(CCCCCCCC(O)=O)=O)O</smiles> is A dicarboxylic acid monoester resulting from the formal condensation of the carboxy group of nonanedioic acid with the hydroxy group of hexopyranose. It has the role of plant metabolite . Its functional parent is nonanedioic acid . It is also related to or classified as glycoside  . It is also related to or classified as organic hydroxy compound , dicarboxylic acid monoester .


The molecule <smiles>NC(=O)c1cccc(Cl)c1</smiles> <smiles>NC(=O)c1cccc(Cl)c1</smiles> is m-Chlorobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C1=C(C(=C(N1)CN)CC(=O)O)CCC(=O)O</smiles> is a dicarboxylic acid that is pyrole bearing aminomethyl, carboxymethyl and 2-carboxyethyl substituents at positions 2, 3 and 4 respectively. It has a role as a metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a member of pyrroles, a dicarboxylic acid and an aralkylamino compound. It is a conjugate acid of a porphobilinogen(1-).


The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O[C@@]5(C[C@H]([C@H]([C@H](O5)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)C(=O)O)OP(=O)(O)O)O)NC(=O)C)O)O</smiles> is an amino pentasaccharide epitope consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two N-acetylglucosamine residues (one at the reducing end) in a linear sequence, with one phosphate group attached. It has a role as an epitope. It is an amino pentasaccharide, an oligosaccharide phosphate and a glucosamine oligosaccharide.


The molecule <smiles>C1(C(O)C(CO)OC(C1O)OC=2C(=CC=C(/C=C/C(=O)O)C2)OC)O</smiles> <smiles>C1(C(O)C(CO)OC(C1O)OC=2C(=CC=C(/C=C/C(=O)O)C2)OC)O</smiles> is feruloylglycoside. Its functional parent is trans-ferulic acid . It is also related to or classified as glycoside  . It is also related to or classified as hydroxycinnamic acid .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3</smiles> is 2-methoxy-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=C(C=CC(=C4)F)F</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=C(C=CC(=C4)F)F</smiles> is N-[(5S,6R,9R)-8-[(2,5-difluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1CN(CCC1CC(=O)N2CCC(CC2)[C@@H]3C4=C(CCC5=C3N=CC(=C5)Br)C=C(C=C4Br)Cl)C(=O)N</smiles> is a 4-{2-[4-(3,10-dibromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl)piperidin-1-yl]-2-oxoethyl}piperidine-1-carboxamide that has R configuration. It is used as oral farnesyltransferase inhibitor. It has a role as an antineoplastic agent and an EC 2.5.1.58 (protein farnesyltransferase) inhibitor.


The molecule <smiles>C[C@H]1CCCCC[C@H](O)C(=O)[C@@H](O)CC(=O)O1</smiles> <smiles>C[C@H]1CCCCC[C@H](O)C(=O)[C@@H](O)CC(=O)O1</smiles> is A hexaketide lactone isolated from the sponge-associated fungus Cladosporium sp. It is a diastereoisomer of pandangolide 1. It has the role of metabolite . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as macrolide  . It is also related to or classified as hexaketide .


The molecule <smiles>CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as capryl (decanoyl). It is a 1,2-diacyl-sn-glycero-3-phosphocholine and a decanoate ester.


The molecule <smiles>C=12C=CC=C(C1C=CC=C2N(C)C)S(NCCCCCN)(=O)=O</smiles> <smiles>C=12C=CC=C(C1C=CC=C2N(C)C)S(NCCCCCN)(=O)=O</smiles> is A sulfonamide obtained by formal condensation of the sulfo group of 5-(dimethylamino)naphthalene-1-sulfonic acid with one of the amino groups of cadaverine. It has the role of protective agent . It has the role of fluorochrome . It has the role of EC 2.3.2.13 (protein-glutamine gamma-glutamyltransferase) inhibitor . Its functional parent is cadaverine . It is also related to or classified as sulfonamide  . It is also related to or classified as aminonaphthalene , primary amino compound , tertiary amino compound .


The molecule <smiles>C1(C(O)C(CO)OC(C1O)OC=2C=C(C=CC2O)\C=C\C(=O)NCCCCN)O</smiles> <smiles>C1(C(O)C(CO)OC(C1O)OC=2C=C(C=CC2O)\C=C\C(=O)NCCCCN)O</smiles> is N-caffeoylputrescine glycoside. Its functional parent is N-caffeoylputrescine . It is also related to or classified as glycoside  .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)S(=O)(=O)C3=CN(C=N3)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)S(=O)(=O)C3=CN(C=N3)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-5-[(1-methyl-4-imidazolyl)sulfonyl]-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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@@]4(C)CO)O)C)C</smiles> is a 3beta-sterol that consists of 4beta-methylzymosterol in which the 4alpha-hydrogen is replaced by a hydroxymethyl group. It has a role as a human metabolite. It is a 3beta-sterol and a diol. It derives from a zymosterol. It derives from a hydride of a lanostane.


The molecule <smiles>S1S[C@]23N([C@@H]4[C@@H](O)CCC([C@@H]4C2)=O)C([C@]15N([C@@H]6[C@@H](O)[C@H](OC)CC([C@@H]6C5)=O)C3=O)=O</smiles> <smiles>S1S[C@]23N([C@@H]4[C@@H](O)CCC([C@@H]4C2)=O)C([C@]15N([C@@H]6[C@@H](O)[C@H](OC)CC([C@@H]6C5)=O)C3=O)=O</smiles> is 7'-demethoxyrostratin C.  It is also related to or classified as organic disulfide  .  It is also related to or classified as 2,5-diketopiperazines  . It is also related to or classified as indoles , organic heteropentacyclic compound .


The molecule <smiles>C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)CO)O</smiles> is a triterpenoid saponin that is the carboxylic ester obtained by the formal condensation of the carboxy group of hederagenin with beta-D-glucopyranose. It has been isolated from Juglans sinensis. It has a role as a plant metabolite and an anti-inflammatory agent. It is a triterpenoid saponin, a pentacyclic triterpenoid, a monosaccharide derivative, a beta-D-glucoside and a carboxylic ester. It derives from a hederagenin. It derives from a hydride of an oleanane.


The molecule <smiles>O([C@H]1[C@H](O)[C@H](OC(O)[C@@H]1O)CO)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@H](OC(O)[C@@H]1O)CO)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose consisting of two beta-D-glucopyranose residues and a D-glucopyranose residue joined in sequence by (1->6) and (1->3) glycosidic bonds. Its functional parent is laminarabiose . Its functional parent is beta-D-Glcp-(1->6)-beta-D-Glcp . It is also related to or classified as glucotriose .


The molecule <smiles>CC(C=C(c1cccs1)c1cccs1)N(C)C</smiles> <smiles>CC(C=C(c1cccs1)c1cccs1)N(C)C</smiles> is n,N-Dimethylbut-3-en-2-amine in which each of the hydrogens at position 4 is substituted by a 2-thienyl group. An opioid analgesic drug, it is controlled under the UN Single Convention on Narcotic Drugs (1961), but is used in veterinary medicine, particularly in Japan. It has the role of opioid analgesic .  It is also related to or classified as tertiary amine  . It is also related to or classified as thiophenes .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OCC(C)C)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OCC(C)C)N=N2)[C@@H](C)CO</smiles> is N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid 2-methylpropyl ester. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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@@]4(C)C=O)O)C)C</smiles> is a 3beta-sterol that consists of 4beta-methylzymosterol in which the 4alpha-hydrogen is replaced by a formyl group. It has a role as a human metabolite. It is a 3beta-sterol and a steroid aldehyde. It derives from a zymosterol. It derives from a hydride of a lanostane.


The molecule <smiles>CCCCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)CO</smiles> is a steroid ester that is betamethasone in which the hydroxy group at the 17alpha position has been converted to the corresponding pentanoate ester. It has a role as an anti-inflammatory drug. It is a steroid ester, a 20-oxo steroid, a 21-hydroxy steroid, an 11beta-hydroxy steroid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a primary alpha-hydroxy ketone. It derives from a betamethasone.


The molecule <smiles>Clc1cccc(c1)N1CCNCC1</smiles> <smiles>Clc1cccc(c1)N1CCNCC1</smiles> is A N-arylpiperazine that is piperazine carrying a 3-chlorophenyl substituent at position 1. It is a metabolite of the antidepressant drug trazodone. It has the role of xenobiotic . It has the role of serotonergic agonist . It has the role of drug metabolite . It has the role of environmental contaminant . It is also related to or classified as N-arylpiperazine , monochlorobenzenes .


The molecule <smiles>C[NH+](C)CC1=CNC2=CC=CC=C21</smiles> is an organic cation obtained by protonation of the tertiary amino function of gramine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a gramine.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC(=CC=C4)F</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC(=CC=C4)F</smiles> is N-[(5R,6R,9S)-8-[(3-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=CC(=CC2=C1OC(C2COC(=O)C3=CC=CC=C3)C4=CC(=C(C=C4)O)OC)/C=C/COC(=O)C5=CC=CC=C5</smiles> is a lignan that is 2,3-dihydro-1-benzofuran substituted by a (benzoyloxy)methyl group at position 3, a 4-hydroxy-3-methoxyphenyl group at position 2, a methoxy group at position 7 and a 3-(benzoyloxy)prop-1-en-1-yl group at position 5. It is isolated as a racemate from Euterpe precatoria and exhibits antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is a lignan, a benzoate ester, a member of phenols, an aromatic ether and a member of 1-benzofurans.


The molecule <smiles>CN(C)c1ccc(cc1)-c1cnc(o1)-c1ccc(cc1)S(=O)(=O)NCCN</smiles> <smiles>CN(C)c1ccc(cc1)-c1cnc(o1)-c1ccc(cc1)S(=O)(=O)NCCN</smiles> is dapoxyl (2-aminoethyl)sulfonamide. It has the role of fluorochrome . It is also related to or classified as sulfonamide  . It is also related to or classified as 1,3-oxazoles .


The molecule <smiles>NC(=O)C=O</smiles> <smiles>NC(=O)C=O</smiles> is the simplest of the class of glyoxamides, with no substitution on nitrogen. It is also related to or classified as glyoxamides  .


The molecule <smiles>CC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]</smiles> is a doubly-charged N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of N-acetyl-L-aspartic acid. It has a role as an antioxidant, a human metabolite, a mouse metabolite and a rat metabolite. It is a N-acyl-L-alpha-amino acid anion and a dicarboxylic acid dianion. It derives from a L-aspartate(2-). It is a conjugate base of a N-acetyl-L-aspartic acid.


The molecule <smiles>CC1CC2=C(C(=C(N2)C(=O)OC3CCCC3)C)C(=O)C1C(=O)OC</smiles> <smiles>CC1CC2=C(C(=C(N2)C(=O)OC3CCCC3)C)C(=O)C1C(=O)OC</smiles> is 3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylic acid O2-cyclopentyl ester O5-methyl ester. It is also related to or classified as indoles .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O)O[C@H]3[C@@H]([C@H](O[C@@H]([C@H]3O)O[C@H]4[C@H]([C@@H]([C@H](OC4O)CO)O)O)CO)O)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)COP(=O)(O)O)O)O)O)O)O</smiles> is an oligosaccharide phosphate consisting of four alpha(1->3)-linked D-mannose residues, with the residue at the non-reducing end carrying a phosphate group at position 6, and with that at the reducing end being alpha(1->2)-linked to a further D-mannose residue; prepared from the phosphomannan fraction of Hansenula holstii. It has a role as an epitope.


The molecule <smiles>O=C1C2=C(O)C3=C(OC)C=C(C)C=C3C=C2C(=O)C=4C1=C(OC)C=CC4</smiles> <smiles>O=C1C2=C(O)C3=C(OC)C=C(C)C=C3C=C2C(=O)C=4C1=C(OC)C=CC4</smiles> is XR-651. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>[NH3+][C@@H](CC(C([O-])=O)C([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CC(C([O-])=O)C([O-])=O)C([O-])=O</smiles> is A tricarboxylic acid dianion that is obtained from gamma-carboxy-L-glutamic acid by removal of a proton from each of the carboxy groups and protonation of the amino group; the resulting entity has an overall charge of 2-. It is a conjugate acid of gamma-carboxy-L-glutamate(3-) . It is also related to or classified as ammonium ion derivative , tricarboxylic acid dianion .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3OC)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3OC)[C@@H](C)CO</smiles> is N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)N)C(=O)O)N</smiles> is a tripeptide composed of L-leucine, L-phenylalanine and L-asparagine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-phenylalanine and a L-asparagine.


The molecule <smiles>COC1=CC=C(C=C1)NCC(=O)NN=CC=CC2=CC=CC=C2</smiles> <smiles>COC1=CC=C(C=C1)NCC(=O)NN=CC=CC2=CC=CC=C2</smiles> is N-(cinnamylideneamino)-2-(4-methoxyanilino)acetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C[C@@H](C[N+](C)(C)C)O)O</smiles> is an acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (S)-carnitinyl-CoA; major species at pH 7.3. It is a conjugate base of a (S)-carnitinyl-CoA betaine.


The molecule <smiles>S(C1=CC=2C(=O)C3=C(O)C(=CC=C3C(C2[C@@]4([C@@]1(O)C[C@](O)(C)CC4=O)O[C@@H]5O[C@H]([C@H](O)CC5)C)=O)[C@@H]6O[C@@H]([C@@H](O)[C@@H](C6)O[C@@H]7O[C@H]([C@@H](O)CC7)C)C)C</smiles> <smiles>S(C1=CC=2C(=O)C3=C(O)C(=CC=C3C(C2[C@@]4([C@@]1(O)C[C@](O)(C)CC4=O)O[C@@H]5O[C@H]([C@H](O)CC5)C)=O)[C@@H]6O[C@@H]([C@@H](O)[C@@H](C6)O[C@@H]7O[C@H]([C@@H](O)CC7)C)C)C</smiles> is Urdamycin V.  It is also related to or classified as glycoside  . It is also related to or classified as anthraquinone .


The molecule <smiles>C(C[C@@H](C([O-])=O)N)(C([O-])=O)C([O-])=O</smiles> <smiles>C(C[C@@H](C([O-])=O)N)(C([O-])=O)C([O-])=O</smiles> is A  tricarboxylic acid trianion obtained by the deprotonation of the three carboxy groups of gamma-carboxy-L-glutamic acid. It is also related to or classified as tricarboxylic acid trianion .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC4=C(C=C3)OCO4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC4=C(C=C3)OCO4</smiles> is N-[(5R,6S,9R)-8-[1,3-benzodioxol-5-yl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC4=C(C=C3)N(CCO4)C)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC4=C(C=C3)N(CCO4)C)[C@H](C)CO</smiles> is (8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC(=O)CC(C1(/C=C/C(=C/C(=O)[O-])/C)O)(C)C</smiles> is any member of the class of abscisates obtained by removal of a proton from the carboxy group of a 2-trans-abscisic acid. It is a conjugate base of a 2-trans-abscisic acid.


The molecule <smiles>CC(=O)Cc1cc(=O)c2c(C)cc(O)cc2o1</smiles> <smiles>CC(=O)Cc1cc(=O)c2c(C)cc(O)cc2o1</smiles> is an aromatic heptaketide produced by rhubarb (Rheum palmatum, Polygonaceae). It has the role of metabolite . It is also related to or classified as heptaketide .


The molecule <smiles>C1=CC=C2C(=C1)C(=CC=C2)[C@H](N3CCC(CC3)C(NCC4=CC=CC(=C4)F)=O)C</smiles> <smiles>C1=CC=C2C(=C1)C(=CC=C2)[C@H](N3CCC(CC3)C(NCC4=CC=CC(=C4)F)=O)C</smiles> is N-[(3-Fluorophenyl)methyl]-1-[(1r)-1-Naphthalen-1-Ylethyl]piperidine-4-Carboxamide. It has the role of anticoronaviral agent . It is also related to or classified as naphthalenes .


The molecule <smiles>C=1C=C2C(=C3C(C(C4=C(C31)OC=C4C)=O)=O)C=CC=C2C</smiles> <smiles>C=1C=C2C(=C3C(C(C4=C(C31)OC=C4C)=O)=O)C=CC=C2C</smiles> is Tanshinone I. It has the role of anticoronaviral agent . It is also related to or classified as abietane diterpenoid .


The molecule <smiles>C1=C(C(=O)NC(=O)N1)CCCC(CO)O</smiles> is a nucleobase analogue that is uracil substituted at position 5 by a 4,5-dihydroxypentyl group. It has a role as a Mycoplasma genitalium metabolite. It is a nucleobase analogue, a glycol and a pyrimidone. It derives from a uracil.


The molecule <smiles>C(=O)(O)C(CCCCCC)[NH3+]</smiles> <smiles>C(=O)(O)C(CCCCCC)[NH3+]</smiles> is an alpha-amino-acid cation that is the conjugate acid of 2-aminooctanoic acid, arising from protonation of the amino group. It is a conjugate acid of 2-aminooctanoic acid . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=C4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=C4</smiles> is N-[(5S,6R,9R)-8-benzoyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[Se]C</smiles> is an organoselenium compound of two methyl groups covalently bound to a selenium. It has a role as a plant metabolite and a bacterial xenobiotic metabolite.


The molecule <smiles>S1[C@@]23N(C(=O)[C@@]45S[C@H]6CC([C@@H]([C@H](N4C2=O)[C@H]6O)C5)=O)[C@@H]7[C@H]([C@@H]1CC(=O)[C@@H]7C3)OC(=O)C</smiles> <smiles>S1[C@@]23N(C(=O)[C@@]45S[C@H]6CC([C@@H]([C@H](N4C2=O)[C@H]6O)C5)=O)[C@@H]7[C@H]([C@@H]1CC(=O)[C@@H]7C3)OC(=O)C</smiles> is 8'-acetoxyepicoccin D. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCNC1=NC(=O)NC(=N1)NC(C)(C)C</smiles> is a diamino-1,3,5-triazine that is 1,3,5-triazin-2-ol substituted by a tert-butylamino group at position 4 and an ethylamino group at position 6. It is a metabolite of the herbicide terbutylazine, It has a role as a marine xenobiotic metabolite. It is a diamino-1,3,5-triazine and a heteroaryl hydroxy compound.


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


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


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[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](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[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](O)[C@H](O)[C@@H]1O</smiles> is A branched amino heptasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-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 residue, while the D-GlcNAc residue at the reducing end is substituted at position 6 by an alpha-L-Fuc residue. It is also related to or classified as glucosamine oligosaccharide , amino sugar , amino heptasaccharide .


The molecule <smiles>CSCCCCCCCC(=NO)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is an omega-(methylsulfany)alkyl desulfoglucosinolate in which the omega-(methylsulfany)alkyl group is specified as 7-(methylsulfanyl)heptyl. It has a role as an Arabidopsis thaliana metabolite.


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCl)NC(=O)[C@H](CC(=O)O)NC(=O)C</smiles> is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a chloroacetyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide and a lipopeptide.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4</smiles> is N-[(5R,6R,9S)-8-[cyclopropyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)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[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@H]([C@@H]([C@@H]([C@@H](O9)C)O)O)O)NC(=O)C)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O</smiles> is an amino oligosaccharide that is a tetradecasaccharide derivative in which two alpha-L-fucosyl-(1->2)-[alpha-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl branched pentasaccharide units are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-D-glucosamine branched tetrasaccharide. It is an amino oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C</smiles> is 4-chloro-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)CC3=CC=C(C=C3)C4=CC=CC=N4)C)OC)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)CC3=CC=C(C=C3)C4=CC=CC=N4)C)OC)C</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[[4-(2-pyridinyl)phenyl]methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CC[C@]2(CCCCO2)O[C@@H]1[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H]([C@H]4[C@H](O3)CC[C@]5(O4)CC[C@@H](O5)/C=C/[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O</smiles> is a polycyclic ether that is produced by several species of dinoflagellates, and is known to accumulate in both marine sponges and shellfish. A polyketide, polyether derivative of a C38 fatty acid, it is one of the primary causes of diarrhetic shellfish poisoning (DSP). It is a potent inhibitor of specific protein phosphatases and is known to have a variety of negative effects on cells. It has a role as a marine metabolite, an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor and a calcium ionophore.


The molecule <smiles>C(NC1=CC=C(C=C1)C[C@@H]2CC[C@@H](N2)[C@@H](C3=CC=CC=C3)O)([C@H]4N5C(C=CN=C5CC4)=O)=O</smiles> <smiles>C(NC1=CC=C(C=C1)C[C@@H]2CC[C@@H](N2)[C@@H](C3=CC=CC=C3)O)([C@H]4N5C(C=CN=C5CC4)=O)=O</smiles> is A pyrrolopyrimidine obtained by formal condensation of the carboxy group of (6S)-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylic acid with the amino group of (R)-[(2R,5S)-5-(4-aminobenzyl)pyrrolidin-2-yl](phenyl)methanol. It is a beta3-adrenergic receptor agonist currently in clinical development for the treatment of patients with overactive bladder. It has the role of beta-adrenergic agonist . It is also related to or classified as secondary carboxamide  .  It is also related to or classified as secondary amine  . It is also related to or classified as secondary alcohol  . It is also related to or classified as benzenes , pyrrolidines , pyrrolopyrimidine .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC(=CC=C3)F</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC(=CC=C3)F</smiles> is N-[(5R,6R,9R)-8-[(3-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C[C@H]2[C@@H](CC[C@]([C@H]2CC1)(C)O)C(C)C</smiles> is a cadinane sesquiterpenoid that consists of 4-isopropyl-1,6-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalene having a hydroxy substituent at position 1 and (1S,4S,4aR,8aS)-configuration. It has a role as a plant metabolite, a fungicide, a volatile oil component, a marine metabolite and a bacterial metabolite. It is a cadinane sesquiterpenoid, a carbobicyclic compound, a tertiary alcohol and a member of octahydronaphthalenes. It is an enantiomer of a (+)-Tau-muurolol.


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)O)NC</smiles> is an N-methyl-L-amino acid that is L-isoleucine in which one of the hydrogens attached to the alpha-nitrogen is substituted by a methyl group. It is a N-methyl-L-alpha-amino acid and a N-methylisoleucine.


The molecule <smiles>C12=C(C3=C(C(=C1SC4=C2C=CC=C4)C)C5=C(S3)C=CC=C5)C</smiles> <smiles>C12=C(C3=C(C(=C1SC4=C2C=CC=C4)C)C5=C(S3)C=CC=C5)C</smiles> is an organic heteropentacyclic compound that is p-xylene in which the 2-3 and 5-6 bonds of the benzene ring have each been fused with the b edge of a benzothiophene moiety. It has the role of mutagen . It is also related to or classified as organosulfur heterocyclic compound , organic heteropentacyclic compound .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)CC3CCCCC3)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)CC3CCCCC3)C)OC)C</smiles> is N-[(5S,6S,9S)-8-(cyclohexylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of alpha-D-galactosyl ditrans,octacis-undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an alpha-D-galactosyl ditrans,octacis-undecaprenyl diphosphate.


The molecule <smiles>O.O.C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O</smiles> <smiles>O.O.C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O</smiles> is the dihydrate form of enalaprilat, an angiotensin-converting enzyme (ACE) inhibitor that is used (often in the form of its prodrug, enalapril) in the treatment of hypertension and heart failure, for reduction of proteinuria and renal disease in patients with nephropathies, and for the prevention of stroke, myocardial infarction, and cardiac death in high-risk patients. Unlike enalapril, enalaprilat is not absorbed by mouth but is administered by intravenous injection. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor . It has the role of antihypertensive agent . It is also related to or classified as hydrate .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is 1-[(4R,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-cyclohexylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C/C(=C/NC(=O)N)/C(=O)O</smiles> is a monocarboxylic acid resulting from the formal 1,4-addition of one of the amino groups of urea to methacrylic acid (the Z isomer), or by the hydrolytic ring cleavage of uracil It is a member of ureas and a monocarboxylic acid. It derives from a methacrylic acid and a uracil. It is a conjugate acid of a (Z)-2-methylureidoacrylate.


The molecule <smiles>N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP(O)(O)=O</smiles> <smiles>N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP(O)(O)=O</smiles> is A galactosamine phosphate that is D-galactosamine substituted at position 1 by a monophosphate group. Its functional parent is D-galactosamine . It is also related to or classified as galactosamine phosphate .


The molecule <smiles>CC(C)(C(=O)O)NC</smiles> is a non-proteinogenic alpha-amino acid that is isobutyric acid in which the alpha-hydrogen has been replaced by a methylamino group. It has a role as a human urinary metabolite. It is an alanine derivative, a non-proteinogenic alpha-amino acid and a secondary amino compound. It derives from an isobutyric acid.


The molecule <smiles>CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCOCC3)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCOCC3)OC[C@@H]1C)C)OC)C</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC/C=C\\CC(C(/C=C/C(CCCCCCCC(=O)O)O)O)O</smiles> is a octadecanoid that is (10E,15Z)-octadecadienoic acid carrying three hydroxy substituents at positions 9, 12 and 13. It has a role as a plant metabolite, an antioxidant and an antifungal agent. It is a long-chain fatty acid, an octadecanoid, an oxylipin and a hydroxy polyunsaturated fatty acid.


The molecule <smiles>O1[C@@H]([C@@H]([C@@H]([C@H]([C@H]1OP(=O)(O)O)N)O)O)CO</smiles> <smiles>O1[C@@H]([C@@H]([C@@H]([C@H]([C@H]1OP(=O)(O)O)N)O)O)CO</smiles> is A D-galactosamine 1-phosphate in which the anomeric centre has alpha configuration. It is also related to or classified as D-galactosamine 1-phosphate  .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)CCC(F)(F)F)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)CCC(F)(F)F)[C@H](C)CO</smiles> is 4,4,4-trifluoro-N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3</smiles> is 2-methoxy-N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[O-]C(=O)C(=N)Cc1c[nH]c2c(Cl)cccc12</smiles> <smiles>[O-]C(=O)C(=N)Cc1c[nH]c2c(Cl)cccc12</smiles> is the conjugate base of 2-iminio-3-(7-chloroindol-3-yl)propionate arising from deprotonation of the iminio function. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3CC3)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3CC3)[C@@H](C)CO</smiles> is N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=COC(=C1)C=O</smiles> is an aldehyde that is furan with the hydrogen at position 2 substituted by a formyl group. It has a role as a Maillard reaction product and a metabolite. It is a member of furans and an aldehyde. It derives from a furan.


The molecule <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCC3)OC[C@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCC3)OC[C@H]1C)C)OC)C</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](C(=O)O)OS(=O)(=O)O</smiles> is the (R)-enantiomer of 2-O-sulfolactic acid. It is a conjugate acid of a (R)-2-O-sulfonatolactate(2-). It is an enantiomer of a (S)-2-O-sulfolactic acid.


The molecule <smiles>[H]C(=C([H])c1cccc2c(cccc12)N(CCCCCCCC)CCCCCCCC)c1cc[n+](CCCS([O-])(=O)=O)cc1</smiles> <smiles>[H]C(=C([H])c1cccc2c(cccc12)N(CCCCCCCC)CCCCCCCC)c1cc[n+](CCCS([O-])(=O)=O)cc1</smiles> is di-8-ANEPPS dye. It has the role of fluorochrome . It is also related to or classified as iminium betaine .


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H]1O</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H]1O</smiles> is A guanosine bisphosphate having a diphosphate at the 3'-position and a triphosphate at the 5'-position. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of guanosine 3'-diphosphate 5'-triphosphate hexaanion . It is also related to or classified as guanosine 5'-phosphate , guanosine bisphosphate .


The molecule <smiles>CCC#CC#CC#CC(N)=O</smiles> <smiles>CCC#CC#CC#CC(N)=O</smiles> is A triyne amide produced by the Brazilian fungus Agrocybe perfecta (Basidiomycota). It has the role of metabolite . It is also related to or classified as primary carboxamide  . It is also related to or classified as ynamide  . It is also related to or classified as triyne .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)CC3=CC=CC=C3)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)CC3=CC=CC=C3)[C@H](C)CO</smiles> is N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C</smiles> is a cholanic acid anion that is the conjugate base of 3,7,12-trioxo-5beta-cholanic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3,7,12-trioxo-5beta-cholanic acid.


The molecule <smiles>S([C@@]12N(C(=O)[C@]3(SC)C[C@@H]4[C@H](N3C1=O)[C@@H](O)[C@@H](O)CC4=O)[C@@H]5[C@@H](O)[C@@H](OC)CC([C@@H]5C2)=O)C</smiles> <smiles>S([C@@]12N(C(=O)[C@]3(SC)C[C@@H]4[C@H](N3C1=O)[C@@H](O)[C@@H](O)CC4=O)[C@@H]5[C@@H](O)[C@@H](OC)CC([C@@H]5C2)=O)C</smiles> is 7-methoxy-7'-hydroxyepicoccin G. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3C(=O)O</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3C(=O)O</smiles> is 2-[[(5R,6R,9S)-14-acetamido-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl]methyl]benzoic acid. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C2C(=C1)C3=CC=CC=C3[I+]2.[Cl-]</smiles> is an organic chloride salt having dibenziodolium as the counterion. It has a role as an EC 1.6.3.1. [NAD(P)H oxidase (H2O2-forming)] inhibitor and a G-protein-coupled receptor agonist. It contains a dibenziodolium.


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H]1O</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H]1O</smiles> is A ribonucleoside triphosphate oxoanion that is the heptaanion of guanosine 3'-diphosphate 5'-triphosphate. It is also related to or classified as ribonucleoside triphosphate oxoanion .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3=CC4=C(C=C3)C=CN4C)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3=CC4=C(C=C3)C=CN4C)[C@H](C)CO</smiles> is N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,1-dimethyl-6-indolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccc(C(=O)\C=C\c3ccc(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2ccc(C(=O)\C=C\c3ccc(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A member of the class of chalcones that is trans-chalcone substituted by beta-D-glucopyranosyloxy groups at positions 3 and 4' and hydroxy groups at positions 4 and 2' respectively. It has the role of hepatoprotective agent . It has the role of anti-inflammatory agent . It has the role of plant metabolite . Its functional parent is trans-chalcone . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as chalcones  . It is also related to or classified as phenols  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>[I-].[H]C(=C([H])c1cc[n+](C)cc1)c1ccc(cc1)N(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC</smiles> <smiles>[I-].[H]C(=C([H])c1cc[n+](C)cc1)c1ccc(cc1)N(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC</smiles> is 4-(4-dihexadecylaminostyryl)-N-methylpyridium iodide. It has the role of fluorochrome . It is also related to or classified as pyridinium salt , organic iodide salt .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)NC(=O)C)O)O)O)[C@H](CO)O)O[C@@H]8[C@@H](CC(O[C@@H]8[C@@H](CO)O)(C(=O)O)O)O)O)[C@H](CO)O)O)OP(=O)(O)OCCN)CO)O)O</smiles> is a branched oligosaccharide phosphate comprising two D-galactose residues, two N-acetyl-D-glucosamine residues, a D-glucose residue, two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-3), with linkages as shown and with a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) residue at the reducing end. Corresponds to the core oligosaccharide of Neisseria meningitidis. It is an oligosaccharide phosphate and an amino octasaccharide.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)CC4=CC(=CC=C4)F</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)CC4=CC(=CC=C4)F</smiles> is N-[(5R,6R,9R)-8-[(3-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H](C(=O)O)NC(=O)C1=CC=CC=C1</smiles> is an N-acyl-L-alanine resulting from the formal condensation of L-alanine with the carboxy group of benzoic acid. It has a role as a metabolite. It is a N-benzoylalanine and a N-acyl-L-alanine.


The molecule <smiles>C1(=O)NC(=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-])[C@@H](OP(OP(O)(=O)[O-])(=O)[O-])[C@H]3O)N</smiles> <smiles>C1(=O)NC(=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-])[C@@H](OP(OP(O)(=O)[O-])(=O)[O-])[C@H]3O)N</smiles> is A ribonucleoside triphosphate oxoanion that is the hexaanion of guanosine 3'-diphosphate 5'-triphosphate; major species at pH 7.3. It is a conjugate acid of guanosine 3'-diphosphate 5'-triphosphate(7-) . It is also related to or classified as ribonucleoside triphosphate oxoanion .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=CC(=C3)C(F)(F)F)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=CC(=C3)C(F)(F)F)[C@H](C)CO</smiles> is 1-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCN)O)O)O[C@H]2[C@@H]([C@H]([C@H](O2)CO)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)N)N</smiles> is a butirosin that consists of neamine in which is substituted at position 2 by a beta-D-xylofuranosyl and at position 4 by an (S)-2-hydroxy-4-aminobutyryl group. It has a role as an antimicrobial agent. It derives from a neamine.


The molecule <smiles>[Cl-].OC(=O)C1(CC[NH+](CC1)CCC(C#N)(c1ccccc1)c1ccccc1)c1ccccc1</smiles> <smiles>[Cl-].OC(=O)C1(CC[NH+](CC1)CCC(C#N)(c1ccccc1)c1ccccc1)c1ccccc1</smiles> is the hydrochloride salt of difenoxin. It has similar actions and uses to diphenoxylate hydrochloride, being administered for the symptomatic treatment of acute and chronic diarrhoea. In an attempt to discourage abuse (at high doses, difenoxin acts like morphine), preparations usually contain subclinical amounts of atropine sulfate. It has the role of antidiarrhoeal drug . It is also related to or classified as hydrochloride .


The molecule <smiles>CC(C)CC1=CC(=NO1)C(=O)NC2=C(C3=C(S2)CCCC3)C#N</smiles> <smiles>CC(C)CC1=CC(=NO1)C(=O)NC2=C(C3=C(S2)CCCC3)C#N</smiles> is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-methylpropyl)-3-isoxazolecarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>CC(C)(C(C(=O)[O-])O)O</smiles> is a hydroxy monocarboxylic acid anion. It derives from a butyrate. It is a conjugate base of a 2,3-dihydroxy-3-methylbutanoic acid.


The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C</smiles> <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1C2=CC=CC=C2NC1=O</smiles> is a member of the class of oxindoles that is oxindole (1,3-dihydro-2H-indol-2-one) in which one of the hydrogens at position 3 has been replaced by a methyl group. It is a member of oxindoles and a methylindole.


The molecule <smiles>C[C@H](C1CCC(CC1)C(=O)NC2=CC=NC=C2)N</smiles> is a monocarboxylic acid amide that is trans-[(1R)-1-aminoethyl]cyclohexanecarboxamide in which one of the nitrogens of the aminocarbony group is substituted by a pyridine nucleus. It has been shown to exhibit inhibitory activity against Rho-associated protein kinase (ROCK) enzyme. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a monocarboxylic acid amide, a member of pyridines and a primary amino compound.


The molecule <smiles>CC1(C)c2cc(O)ccc2N=C2C=C(Cl)C(=O)C(Cl)=C12</smiles> <smiles>CC1(C)c2cc(O)ccc2N=C2C=C(Cl)C(=O)C(Cl)=C12</smiles> is 1,3-dichloro-7-hydroxy-9,9-dimethyl-9H-acridin-2-one. It has the role of fluorochrome . It is also related to or classified as acridines , cyclic ketone .


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=NC=C3)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=NC=C3)C</smiles> is 1-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)(C)\C=C(/B1OC(C)(C)C(C)(C)O1)[Zr]123456789(Cl)C%10C1C2C3C4%10.C51C6C7C8C91</smiles> <smiles>CC(C)(C)\C=C(/B1OC(C)(C)C(C)(C)O1)[Zr]123456789(Cl)C%10C1C2C3C4%10.C51C6C7C8C91</smiles> is A gem-borazirconocene in which the two cyclopentadienyl rings, Cl, and C(sp(2)) bonded to a dioxaborolanyl system are coordinated to the zirconium atom. It is also related to or classified as borazirconocene .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=CC(=C3)C(F)(F)F)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=CC(=C3)C(F)(F)F)[C@@H](C)CO</smiles> is 1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O([C@@H]1O[C@@H]([C@H](O)[C@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H]1OC)CO)[C@H]3[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]3CO)O</smiles> <smiles>O([C@@H]1O[C@@H]([C@H](O)[C@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H]1OC)CO)[C@H]3[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]3CO)O</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranose, 2-O-methyl-beta-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is also related to or classified as acetamides , amino sugar , amino trisaccharide .


The molecule <smiles>COC1=CC2=C(C=C1)C3=C(C[C@H]4CCCN4C3)C5=CC(=C(C=C52)OC)OC</smiles> is an organic heteropentacyclic compound that is (13aR)-9,11,12,13,13a,14-hexahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinoline substituted at positions 2, 3 and 6 by methoxy groups. It is an alkaloid produced by relatives of the milkweed family and exhibits antiviral, anti-inflammatory, antiadipogenic and antitumorigenic activities. It has a role as an antineoplastic agent, a plant metabolite, a phytotoxin, an antimicrobial agent, an anti-inflammatory agent, an antiviral agent and an angiogenesis inhibitor. It is an organic heteropentacyclic compound, an aromatic ether, an alkaloid and an alkaloid antibiotic.


The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O</smiles> is an amino disaccharide that is that is the 3-O-beta-D-galactopyranoside of 2-amino-2-deoxy-beta-D-galactopyranose. It is a beta-D-galactoside and an amino disaccharide.


The molecule <smiles>O1[C@@H]([C@H]([C@H]([C@@H]1N2C(=CN=C2)N)O)O)CO</smiles> <smiles>O1[C@@H]([C@H]([C@H]([C@@H]1N2C(=CN=C2)N)O)O)CO</smiles> is A 1-ribosylimidazole that is 5-aminoimidazole in which the hydrogen at position 1 has been replaced by a beta-D-ribofuranosyl group. It is also related to or classified as ribonucleoside  . It is also related to or classified as aminoimidazole , 1-ribosylimidazole , primary amino compound .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=C(C=C3)C4=CC=CC=N4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=C(C=C3)C4=CC=CC=N4</smiles> is 1-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[[4-(2-pyridinyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C)(OC5)C(=O)OC)O)O)C)O</smiles> is a quassinoid that is the 15-O-acetyl derivative of bruceolide. It has been isolated from Brucea javanica and Brucea sumatrana. It has a role as a plant metabolite and an antifeedant. It is a quassinoid, a delta-lactone, a cyclic ether, an enol, an enone, a methyl ester, an acetate ester, an organic heteropentacyclic compound and a triol. It derives from a bruceolide.


The molecule <smiles>NC(=O)N\C=C/C(O)=O</smiles> <smiles>NC(=O)N\C=C/C(O)=O</smiles> is the (Z)-3-ureido derivative of acrylic acid. Its functional parent is acrylic acid . It is a conjugate acid of ureidoacrylate . It is also related to or classified as ureas .


The molecule <smiles>N[C@@H](CCCNC(N)=[NH2+])C(N)=O</smiles> <smiles>N[C@@H](CCCNC(N)=[NH2+])C(N)=O</smiles> is A guanidinium ion resulting from the protonation of the guanidinyl group of L-arginine amide. It is a conjugate acid of L-arginine amide . It is also related to or classified as guanidinium ion  .


The molecule <smiles>CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)C)O)O</smiles> is a cucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at positions 1, 5 and 23. It is a cucurbitacin and a tertiary alpha-hydroxy ketone.


The molecule <smiles>O1[C@@H]([C@H]([C@H]([C@@H]1N2C(=C[NH+]=C2)N)O)O)CO</smiles> <smiles>O1[C@@H]([C@H]([C@H]([C@@H]1N2C(=C[NH+]=C2)N)O)O)CO</smiles> is an imidazolium ion resulting from the protonation of the 3-position of the imidazole moiety of 5-aminoimidazole ribonucleoside. The major species at pH 7.3. It is a conjugate acid of 5-aminoimidazole ribonucleoside . It is also related to or classified as imidazolium ion .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC(=NC=C3)N4CCOCC4)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC(=NC=C3)N4CCOCC4)N=N2)[C@@H](C)CO</smiles> is 1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[2-(4-morpholinyl)-4-pyridinyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C2C(=C1)C=CC(=C2O)C=O</smiles> is a member of the class of naphthaldehydes that is naphthalene-2-carbaldehyde substituted by a hydroxy group at position 1. It is a member of naphthols and a member of naphthaldehydes.


The molecule <smiles>C[N+](=C(N)NO)CCC[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-arginine derivative in which the omega-nitrogen atom carries a hydroxy group and the delta-nitrogen atom carries a methyl group; major species at pH 7.3. It derives from a L-argininium(1+).


The molecule <smiles>S(O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)OC[C@H]3O[C@@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)CO)[C@H]3O)O[C@@H]([C@@H]1O)CO)(O)(=O)=O</smiles> <smiles>S(O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)OC[C@H]3O[C@@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)CO)[C@H]3O)O[C@@H]([C@@H]1O)CO)(O)(=O)=O</smiles> is [(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-Acetamido-6-[[(2R,3R,4R,5R,6R)-5-acetamido-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .


The molecule <smiles>C1=CC=C2C(=C1)C(=CC=C2)[C@H](N3CCC(CC3)C(NCC4=CC=CC(=C4)NC(C)=O)=O)C</smiles> <smiles>C1=CC=C2C(=C1)C(=CC=C2)[C@H](N3CCC(CC3)C(NCC4=CC=CC(=C4)NC(C)=O)=O)C</smiles> is N-[(3-Acetamidophenyl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide. It has the role of anticoronaviral agent . It is also related to or classified as naphthalenes .


The molecule <smiles>COC1=CC=CC(=C1N)C(=O)[O-]</smiles> is an aminobenzoate that results from the removal of a proton from the carboxylic acid group of 3-methoxyanthranilic acid. It has a role as a mammalian metabolite. It derives from an anthranilate. It is a conjugate base of a 3-methoxyanthranilic acid.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC)OC(=O)CCCCCCCCCCCCCCC</smiles> is a phosphatidylethanol in which both phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a 1,2-dipalmitoyl-sn-glycero-3-phosphoethanol(1-).


The molecule <smiles>OC[C@H]1O[C@H](C[C@@H]1O)n1cc(I)c(=O)[nH]c1=O</smiles> <smiles>OC[C@H]1O[C@H](C[C@@H]1O)n1cc(I)c(=O)[nH]c1=O</smiles> is A pyrimidine 2'-deoxyribonucleoside compound having 5-iodouracil as the nucleobase; used as an antiviral agent. It has the role of antiviral drug . It has the role of DNA synthesis inhibitor .  It is also related to or classified as organoiodine compound  . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CC4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CC4</smiles> is N-[(5S,6S,9S)-8-[cyclopropyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>NC(=O)N\C=C/C([O-])=O</smiles> <smiles>NC(=O)N\C=C/C([O-])=O</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of ureidoacrylic acid. It is the major species at pH 7.3. Its functional parent is acrylate . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O</smiles> is an anthocyanin cation that is a cyanidin cation linked to a beta-D-glucosyl moiety at position 3. It has a role as a metabolite. It is an anthocyanin cation, a beta-D-glucoside and a monosaccharide derivative. It derives from a cyanidin cation. It is a conjugate acid of a cyanidin 3-O-beta-D-glucoside betaine.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C</smiles> is 1-[(4R,7R,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@]12CC[C@@]3(C(=C1CC(CC2)(C)C)C[C@H]([C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)O)C</smiles> is a pentacyclic triterpenoid with formula C30H50O2, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a secondary alcohol and a diol. It derives from a hydride of an oleanane.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=C(C=CC(=C3)F)F</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=C(C=CC(=C3)F)F</smiles> is N-[(5R,6R,9R)-8-[(2,5-difluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[Cl-].CCOC(=O)C1(CC[NH+](CC1)CCC(C#N)(c1ccccc1)c1ccccc1)c1ccccc1</smiles> <smiles>[Cl-].CCOC(=O)C1(CC[NH+](CC1)CCC(C#N)(c1ccccc1)c1ccccc1)c1ccccc1</smiles> is the hydrochloride salt of diphenoxylate. It has the role of antidiarrhoeal drug . It is also related to or classified as hydrochloride .


The molecule <smiles>O=C(OC)[C@H](C(C)C)C</smiles> <smiles>O=C(OC)[C@H](C(C)C)C</smiles> is 2,3-Dimethyl-butanoic acid methyl ester. It is also related to or classified as fatty acid ester  .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3CCCCC3)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3CCCCC3)[C@H](C)CO</smiles> is 3-cyclohexyl-1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCOP(=O)([O-])OCC</smiles> is a dialkyl phosphate having ethyl as the alkyl group; major microspecies at pH 7.3 It is a conjugate base of a diethyl hydrogen phosphate.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3</smiles> is 2-methoxy-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)N1C2=CC=CC=C2C3=C(C1=O)C(=CC(=O)O3)O</smiles> <smiles>CC(C)N1C2=CC=CC=C2C3=C(C1=O)C(=CC(=O)O3)O</smiles> is 4-hydroxy-6-propan-2-ylpyrano[3,2-c]quinoline-2,5-dione. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , oxacycle .


The molecule <smiles>CCCCCCC[C@H](C)OC(=O)/C=C/C1=CC(=C(C=C1)O)O</smiles> is an alkyl caffeate ester obtained by the formal condensation of trans-caffeic acid with nonan-2-ol. Isolated from the leaves of Piper sanguineispicum, it has been shown to exhibit antileishmanial activity. It has a role as an antileishmanial agent and a plant metabolite. It derives from a 2-nonanol.


The molecule <smiles>O=C1N2[C@H](C(=O)N[C@H]1C[C@]3(O)C(=O)NC4=C3C=CC=C4)CCC2</smiles> <smiles>O=C1N2[C@H](C(=O)N[C@H]1C[C@]3(O)C(=O)NC4=C3C=CC=C4)CCC2</smiles> is Asperochramide D. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>Nc1ccc(F)cc1</smiles> <smiles>Nc1ccc(F)cc1</smiles> is A  primary arylamine that is the derivative of aniline in which the hydrogen at position 4 has been substituted by fluorine. It is used as an intermediate in the manufacture of pharmaceuticals, herbicides and plant growth regulators.  It is also related to or classified as primary arylamine  . It is also related to or classified as fluoroaniline .


The molecule <smiles>[H]C(=C)C([H])=S</smiles> <smiles>[H]C(=C)C([H])=S</smiles> is acrolein in which oxygen has been replaced by divalent sulfur. It is also related to or classified as thioaldehyde .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCCS([O-])(=O)=O</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCCS([O-])(=O)=O</smiles> is conjugate base of taurohyocholic acid. It is also related to or classified as steroid acid anion .


The molecule <smiles>CC[C@@H](CO)[C@@H]1[C@]2([C@H]3[C@@H](C[C@@](C[C@@H]3[C@@]([C@@]1(C)O)(/C(=C/O)/C2=O)O)(C)O)C)C</smiles> is a carbotricyclic compound that is betaenone A in which the butan-2-yl side-chain has been hydroxylated at position 1. A phytotoxin isolated from the endophytic fungus Stemphylium botryosum, it shows high affinity for ferric (but not ferrous) ions. It has a role as a phytotoxin, an iron chelator and a fungal metabolite. It is a carbotricyclic compound, a 3-oxo aldehyde, a primary alcohol, a tertiary alcohol and a bridged compound. It derives from a betaenone A.


The molecule <smiles>CSC(O)(CNC(=O)c1c[nH]c2ccccc12)c1c[nH]c2ccccc12</smiles> <smiles>CSC(O)(CNC(=O)c1c[nH]c2ccccc12)c1c[nH]c2ccccc12</smiles> is N-[2-hydroxy-2-(indol-3-yl)-2-(methylthio)ethyl]indole-3-carboxamide.  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as indoles , monothiohemiketal .


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


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC(=CC=C4)F</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC(=CC=C4)F</smiles> is N-[(5S,6S,9R)-8-[(3-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC(=O)OC2=C1C=CC(=C2)O</smiles> is a hydroxycoumarin that is umbelliferone substituted by a methyl group at position 4. It has a role as an antineoplastic agent and a hyaluronic acid synthesis inhibitor. It derives from an umbelliferone.


The molecule <smiles>O=C1N2[C@H](C(=O)O[C@H]([C@@H](C[C@H]3C[C@@H](O)[C@H](O)CC3)C)CC[C@@H](C=CCCC=CC([C@@H]([C@H]4O[C@](C1=O)(O)[C@@H](CC4)C)C)=O)CO)CCCC2</smiles> <smiles>O=C1N2[C@H](C(=O)O[C@H]([C@@H](C[C@H]3C[C@@H](O)[C@H](O)CC3)C)CC[C@@H](C=CCCC=CC([C@@H]([C@H]4O[C@](C1=O)(O)[C@@H](CC4)C)C)=O)CO)CCCC2</smiles> is Antascomicin E. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=NC=C3</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=NC=C3</smiles> is 2-methoxy-N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](OC([C@@H]([C@H]5O[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)O)O)O)O)O)CO)CO)O)CO)O)O)O</smiles> is a linear amino tetrasaccharide consisting of two galactosyl, one glucosamine, two fucose and one glucose residue (at the reducing end) linked as shown. It is an amino hexasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>[H]C(=C([H])c1ccc(cc1)N(C)C)C1=CC(C=C(C)O1)=C(C#N)C#N</smiles> <smiles>[H]C(=C([H])c1ccc(cc1)N(C)C)C1=CC(C=C(C)O1)=C(C#N)C#N</smiles> is 4-(dicyanomethylene)-2-methyl-6-(4-(dimethylamino)styryl)-4H-pyran. It has the role of fluorochrome . It is also related to or classified as dinitrile  .


The molecule <smiles>NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O)[C@@]22NC(=N)N[C@@H]12</smiles> <smiles>NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O)[C@@]22NC(=N)N[C@@H]12</smiles> is an alkaloid isolated from the marine dinoflagellates and cyanobacteria that causes paralytic shellfish poisoning. It has the role of toxin . It has the role of sodium channel blocker . It has the role of neurotoxin . It has the role of marine metabolite . It has the role of cyanotoxin . It is also related to or classified as paralytic shellfish toxin  .   It is also related to or classified as alkaloid  .  It is also related to or classified as ketone hydrate  . It is also related to or classified as carbamate ester , pyrrolopurine , guanidines .


The molecule <smiles>C[C@@H](CCC[C@@H](C)CCC/C(=C/COP(=O)([O-])[O-])/C)CCCC(C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of phytyl phosphate. It is a conjugate base of a phytyl phosphate.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CCC3=CC=CC=C3</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CCC3=CC=CC=C3</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=CC2=[NH+]C=CC(=C2C=C1C(=O)N)OC3=CC(=C(C=C3)NC(=O)NC4CC4)Cl</smiles> is a quinolinium ion obtained by protonation of the quinoline nitrogen of lenvatinib. It is a conjugate acid of a lenvatinib.


The molecule <smiles>O(CC)C(=O)/C=C\C(O)=O</smiles> <smiles>O(CC)C(=O)/C=C\C(O)=O</smiles> is Ethyl hydrogen fumarate. It is also related to or classified as fatty acid ester  .


The molecule <smiles>N1C(N2[C@@]3([C@]([C@@H]1COC(N)=O)(NC(N3)=N)[H])C(CC2)(O)O)=N.CC(=O)O.CC(=O)O</smiles> <smiles>N1C(N2[C@@]3([C@]([C@@H]1COC(N)=O)(NC(N3)=N)[H])C(CC2)(O)O)=N.CC(=O)O.CC(=O)O</smiles> is an acetate salt that is the diacetate of the toxic alkaloid saxitoxin. It is also related to or classified as acetate salt .


The molecule <smiles>CC1=NN(C(=O)C1=CNC2=CC=C(C=C2)S(=O)(=O)NC3=CC(=NC(=N3)OC)OC)C4=CC=CC=C4</smiles> <smiles>CC1=NN(C(=O)C1=CNC2=CC=C(C=C2)S(=O)(=O)NC3=CC(=NC(=N3)OC)OC)C4=CC=CC=C4</smiles> is N-(2,6-dimethoxy-4-pyrimidinyl)-4-[(3-methyl-5-oxo-1-phenyl-4-pyrazolylidene)methylamino]benzenesulfonamide.  It is also related to or classified as sulfonamide  . It is also related to or classified as benzenes .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)CCC(F)(F)F)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)CCC(F)(F)F)[C@@H](C)CO</smiles> is 4,4,4-trifluoro-N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)O</smiles> is an oxysterol that is cholesterol substituted by hydroxy groups at positions 20 and 22 (the 20R,22R-stereoisomer). It has a role as a human metabolite and a mouse metabolite. It is a 20-hydroxy steroid, a 22-hydroxy steroid, a 3beta-sterol, a cholestanoid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid.


The molecule <smiles>S([C@@]12N(C(=O)[C@]3(SC)C[C@H]4[C@H](N3C1=O)[C@@H](O)C=C[C@@H]4O)[C@@H]5[C@@H](O)CCC([C@@H]5C2)=O)C</smiles> <smiles>S([C@@]12N(C(=O)[C@]3(SC)C[C@H]4[C@H](N3C1=O)[C@@H](O)C=C[C@@H]4O)[C@@H]5[C@@H](O)CCC([C@@H]5C2)=O)C</smiles> is 5'-hydroxy-6'-ene-epicoccin G. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCC/C=C\\CCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is 1-acyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositol(1-) in which the 1-acyl group is specified as (10Z)-heptadecenoyl. It is an organic molecular entity and a 1-acyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-). It is a conjugate base of a 1-(10Z)-heptadecenoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol.


The molecule <smiles>S(CC1OC(OP(O)(O)=O)[C@H](O)[C@@H]1O)C</smiles> <smiles>S(CC1OC(OP(O)(O)=O)[C@H](O)[C@@H]1O)C</smiles> is 5-Methylthioribose 1-phosphate. It is a conjugate acid of 5-(methylthio)ribose 1-phosphate(2-) . It is also related to or classified as pentose  .