The molecule <smiles>C[C@@H](NCCC1=CC=C(O)C=C1)[C@@H](O)C1=CC=C(O)C=C1</smiles> <smiles>C[C@@H](NCCC1=CC=C(O)C=C1)[C@@H](O)C1=CC=C(O)C=C1</smiles> is A 4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol that has (1S,2R)-configuration. It is also related to or classified as 4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol  .


The molecule <smiles>P(O)(O)(=O)/N=C\1/N(CC(=O)N1)C</smiles> <smiles>P(O)(O)(=O)/N=C\1/N(CC(=O)N1)C</smiles> is fosfocreatinine. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(C(=O)OCC)C(C)O</smiles> <smiles>C(C(=O)OCC)C(C)O</smiles> is the fatty acid ethyl ester of  3-hydroxybutyric acid. It has the role of metabolite . Its functional parent is 3-hydroxybutyric acid . It is also related to or classified as fatty acid ethyl ester  .


The molecule <smiles>CCC1=CC=C(S1)C(=O)CCC(=O)O</smiles> is a 4-oxo monocarboxylic acid that is butyric acid bearing oxo and 5-ethyl-2-thienyl groups at position 4. It has a role as a hapten. It is a member of thiophenes and a 4-oxo monocarboxylic acid. It derives from a butyric acid.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@@H]1OC)C)C)CC5=CN=CN=C5</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@@H]1OC)C)C)CC5=CN=CN=C5</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC(=O)[C@H]([C@H]1CCCCN1)C2=CC=CC=C2</smiles> is a methyl phenyl(piperidin-2-yl)acetate that has S configuration alpha to the carbonyl group and R configuration at the stereocentre bearing the nitrogen. It is an enantiomer of a methyl (R)-phenyl[(S)-piperidin-2-yl]acetate.


The molecule <smiles>C(=O)([O-])C(CC(=O)NCCCC[NH2+]CCC[NH3+])(CC(=O)[O-])O</smiles> <smiles>C(=O)([O-])C(CC(=O)NCCCC[NH2+]CCC[NH3+])(CC(=O)[O-])O</smiles> is major species at pH 7.3. Its functional parent is citrate(3-) . Its functional parent is spermidine(3+) . It is also related to or classified as zwitterion  .


The molecule <smiles>C1(CN(C1)C(C=2OC(=NN2)C3=CC=C(C=C3)OC)=O)OC4=CC=C(C=C4)C[NH+]5CC6(C5)COC6</smiles> <smiles>C1(CN(C1)C(C=2OC(=NN2)C3=CC=C(C=C3)OC)=O)OC4=CC=C(C=C4)C[NH+]5CC6(C5)COC6</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of AZD1979.  A melanin concentrating hormone receptor 1 (MCHr1) antagonist. It has the role of melanin-concentrating hormone receptor antagonist . It is a conjugate acid of AZD1979 . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>O1C(C=CC2=CC=CC=C12)C1=CC=CC=C1</smiles> <smiles>O1C(C=CC2=CC=CC=C12)C1=CC=CC=C1</smiles> is A member of the class of chromenes that is 2H-chromene substituted by a phenyl group at position 2. It is a metabolite of flavanone found in rat urine. It has the role of xenobiotic metabolite . It has the role of rat metabolite . It is also related to or classified as benzenes , chromenes .


The molecule <smiles>CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)NCCC5=CC=NC=C5</smiles> <smiles>CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)NCCC5=CC=NC=C5</smiles> is (3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(4-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2-pyridin-4-ylethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)C=C(C)C</smiles> is a bicyclic sesquiterpene that is 2,4,5,6,7,7a-hexahydro-1H-indene substituted at positions 3 and 7 by methyl groups and at position 4 by a 3,3-dimethylallyl group (the 4S,7R,7aR-stereoisomer). It has a role as a metabolite. It is a sesquiterpene and a carbobicyclic compound.


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)OC[C@H]3O[C@H]([C@@H]([C@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@@H]5[C@H]([C@H](O[C@@H]([C@@H]5O)CO)O[C@@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)O[C@H]7[C@@H]([C@H](C(O[C@@H]7CO)O)O)O)O)O)O)NC(=O)C)O[C@@H]8O[C@H]([C@H]([C@H]([C@@H]8O)O)O)C</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)OC[C@H]3O[C@H]([C@@H]([C@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@@H]5[C@H]([C@H](O[C@@H]([C@@H]5O)CO)O[C@@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)O[C@H]7[C@@H]([C@H](C(O[C@@H]7CO)O)O)O)O)O)O)NC(=O)C)O[C@@H]8O[C@H]([C@H]([C@H]([C@@H]8O)O)O)C</smiles> is A branched amino octasaccharide comprising a linear hexasaccharide of beta-D-galactose, N-acetyl-beta-D-glucosamine, N-acetyl-beta-D-galactosamine, alpha-D-galactose, beta-D-galactose and D-glucose residues linked sequentially (1->4), (1->6), (1->3), (1->4) and (1->4), to the GlcNac and GalNAc residues of which are also (1->3) linked alpha-L-galactose and beta-D-galactose residues respectively. It has the role of epitope . It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino octasaccharide .


The molecule <smiles>C([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O</smiles> is a xylonic acid with D configuration. It is a conjugate acid of a D-xylonate. It is an enantiomer of a L-xylonic acid.


The molecule <smiles>[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1ccco1)C(O)=O</smiles> <smiles>[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1ccco1)C(O)=O</smiles> is A 3-(carbamoyloxymethyl)cephalosporin compound having a 7-(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetamido side chain. It has the role of drug allergen .   It is also related to or classified as oxime O-ether  . It is also related to or classified as furans , 3-(carbamoyloxymethyl)cephalosporin .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC([C@@H](CO)O)[C@H](CO)O)O)O)O</smiles> is a alpha-L-rhamnoside consisting of D-ribitol having an alpha-L-rhamnosyl residue attached at the 3-position. It has a role as a hapten. It derives from a ribitol.


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)C(N[C@H](C(=O)O)CCCCN)=O)O)O)O)O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)C(N[C@H](C(=O)O)CCCCN)=O)O)O)O)O</smiles> is an L-lysine derivative arising from amide formation between N-2 of L-lysine and the carboxy group of alpha-D-galactopyranuronic acid. It has the role of epitope . It is also related to or classified as L-lysine derivative .


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


The molecule <smiles>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)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)C</smiles> is 1-[(4R,7R,8R)-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-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC(C([O-])=O)C(=O)C([O-])=O</smiles> <smiles>OC(C([O-])=O)C(=O)C([O-])=O</smiles> is an oxo dicarboxylic acid dianion arising from deprotonation of both carboxy groups of 2-hydroxy-3-oxosuccinic acid; major species at pH 7.3.  It is also related to or classified as C4-dicarboxylate  . It is also related to or classified as oxo dicarboxylic acid dianion .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)O)C(=O)[O-]</smiles> is a very long-chain fatty acid anion that is the conjugate base of keto mycolic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a mycolate, a branched-chain fatty acid anion, a very long-chain fatty acid anion and an oxo fatty acid anion. It is a conjugate base of a keto mycolic acid.


The molecule <smiles>C(CN)C(C[C@@H](C(=O)O)N)O</smiles> is a hydroxy-L-lysine that is L-lysine carrying a hydroxy substituent at position 4. It is a hydroxy-L-lysine, a non-proteinogenic L-alpha-amino acid and a 4-hydroxylysine. It is a conjugate base of a 4-hydroxy-L-lysine(1+).


The molecule <smiles>[C@@]12(C)[C@]3([C@]([C@@]4(CC[C@@H](C(C4=CC3)(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)[H])([C@@H](C[C@]2(C)[C@](CC1)([C@@H](CC[C@H](C(C)(C)O)O)C)[H])O)C)[H]</smiles> <smiles>[C@@]12(C)[C@]3([C@]([C@@]4(CC[C@@H](C(C4=CC3)(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)[H])([C@@H](C[C@]2(C)[C@](CC1)([C@@H](CC[C@H](C(C)(C)O)O)C)[H])O)C)[H]</smiles> is A mogroside that is mogrol in which the hydroxyl hydrogen at position 3 has been replaced by a beta-D-glucosyl residue. It has the role of plant metabolite . Its functional parent is mogrol .  It is also related to or classified as beta-D-glucoside  . It is also related to or classified as mogroside , monosaccharide derivative .


The molecule <smiles>C1CC(C1)CNC[C@H]2[C@H]([C@H](N2C(=O)CC3=CN=CC=C3)CO)C4=CC=CC=C4</smiles> <smiles>C1CC(C1)CNC[C@H]2[C@H]([C@H](N2C(=O)CC3=CN=CC=C3)CO)C4=CC=CC=C4</smiles> is 1-[(2R,3R,4S)-2-[(cyclobutylmethylamino)methyl]-4-(hydroxymethyl)-3-phenyl-1-azetidinyl]-2-(3-pyridinyl)ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@]1(C)O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O</smiles> <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@]1(C)O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O</smiles> is ergotamine in which a single bond replaces the double bond between positions 9 and 10. A semisynthetic ergot alkaloid with weaker oxytocic and vasoconstrictor properties than ergotamine, it is used (as the methanesulfonic or tartaric acid salts) for the treatment of migraine and orthostatic hypotension. It has the role of non-narcotic analgesic . It has the role of serotonergic agonist . It has the role of vasoconstrictor agent . It has the role of dopamine agonist . It has the role of sympatholytic agent . It is also related to or classified as ergot alkaloid , semisynthetic derivative .


The molecule <smiles>C[Ge](C)(C)C</smiles> <smiles>C[Ge](C)(C)C</smiles> is an organogermanium compound that is germanium which carries four methyl groups. It has the role of NMR chemical shift reference compound . It is also related to or classified as organogermanium compound .


The molecule <smiles>[As-](F)(F)(F)(F)(F)F.[Na+]</smiles> <smiles>[As-](F)(F)(F)(F)(F)F.[Na+]</smiles> is Sodium hexafluoroarsenate. It has the role of NMR chemical shift reference compound . It is also related to or classified as inorganic sodium salt , inorganic molecular entity .


The molecule <smiles>NC(Cc1c[nH]c2ccc(O)cc12)C(O)=O</smiles> <smiles>NC(Cc1c[nH]c2ccc(O)cc12)C(O)=O</smiles> is A tryptophan derivative that is tryptophan substituted by a hydroxy group at position 5. It has the role of neurotransmitter . It has the role of human metabolite . It is also related to or classified as hydroxytryptophan .


The molecule <smiles>CC(=O)NC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)[NH3+])O)[NH3+])[NH3+])[NH3+])O)O</smiles> is a quadruply-charged ammonium ion arising from protonation of the four free amino groups of N(6')-acetylkanamycin; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a N(6')-acetylkanamycin B.


The molecule <smiles>CS(=O)(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])OC2=CC=CC=C2</smiles> is an aromatic ether having phenyl and 2-methylsulfonamido-5-nitrophenyl as the two aryl groups. It has a role as a cyclooxygenase 2 inhibitor and a non-steroidal anti-inflammatory drug. It is a C-nitro compound, a sulfonamide and an aromatic ether. It derives from a nitrobenzene.


The molecule <smiles>[C@@]12(C)[C@]3([C@]([C@@]4(CC[C@@H](C(C4=CC3)(C)C)O)[H])([C@@H](C[C@]2(C)[C@](CC1)([C@@H](CC[C@H](C(C)(C)O)O)C)[H])O)C)[H]</smiles> <smiles>[C@@]12(C)[C@]3([C@]([C@@]4(CC[C@@H](C(C4=CC3)(C)C)O)[H])([C@@H](C[C@]2(C)[C@](CC1)([C@@H](CC[C@H](C(C)(C)O)O)C)[H])O)C)[H]</smiles> is A tetracyclic triterpenoid that is cucurbitadienol in which the side-chain double bond (position 24-25) has undergone formal oxidation to introduce hydroxy groups at positions 24 and 25 (the 24R stereoisomer). It is a biometabolite of mogrosides found in Siraitia grosvenorii. It has the role of antineoplastic agent . Its functional parent is cucurbitadienol . It is also related to or classified as tetracyclic triterpenoid , hydroxy seco-steroid .


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


The molecule <smiles>C=12C(=O)NC(N)=NC1N[C@]3([C@@](N2)(C4=C([C@@H](COP(=O)(OP(=O)(OC[C@@H]5[C@H]([C@H]([C@H](N6C=7N=CN=C(C7N=C6)N)O5)O)O)[O-])[O-])O3)S[Mo-2](S4)(=O)(=O)=O)[H])[H]</smiles> <smiles>C=12C(=O)NC(N)=NC1N[C@]3([C@@](N2)(C4=C([C@@H](COP(=O)(OP(=O)(OC[C@@H]5[C@H]([C@H]([C@H](N6C=7N=CN=C(C7N=C6)N)O5)O)O)[O-])[O-])O3)S[Mo-2](S4)(=O)(=O)=O)[H])[H]</smiles> is major species at pH 7.3. It is also related to or classified as Mo-molybdopterin cofactor , organophosphate oxoanion .


The molecule <smiles>O=[N+]([O-])/C(=C(/C=C/C=C\C=C(/C(O)C(C(=O)NC/C=C/C=C/C(O)C(CC(OC)C1(O)C2(N(C)C(C1C)=O)C(=O)OC2C)C)(C)C)\C)\C)/C</smiles> <smiles>O=[N+]([O-])/C(=C(/C=C/C=C\C=C(/C(O)C(C(=O)NC/C=C/C=C/C(O)C(CC(OC)C1(O)C2(N(C)C(C1C)=O)C(=O)OC2C)C)(C)C)\C)\C)/C</smiles> is Lajollamycin. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O1C(OC=2C(=CC(=C(O)C2)C(=O)C(O)C(O)C3=CC(CC=C(C)C)=C(O)C=C3)CC=C(C)C)C(O)C(O)C(O)C1C(O)=O</smiles> <smiles>O1C(OC=2C(=CC(=C(O)C2)C(=O)C(O)C(O)C3=CC(CC=C(C)C)=C(O)C=C3)CC=C(C)C)C(O)C(O)C(O)C1C(O)=O</smiles> is 6-(4-{2,3-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propanoyl}-5-hydroxy-2-(3-methylbut-2-en-1-yl)phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@H]1[C@H](C[C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)OC)NC(=O)C)O)O</smiles> is an amino disaccharide consisting of N-acetyl-beta-D-galactosamine having a beta-D-tyvelosyl residue attached at the 3-position and with the anomeric hydroxy group replaced by methoxy. It has a role as an epitope. It is a methyl glycoside and an amino disaccharide.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)NC1=CC=CC=C1</smiles> is the fatty amide resulting from the formal condensation of oleic acid and aniline. It is an anilide and a fatty amide. It derives from an oleic acid.


The molecule <smiles>[C@@]12(C)[C@]3([C@]([C@@]4(CC[C@@H](C(C4=CC3)(C)C)O)[H])(C(C[C@]2(C)[C@](CC1)([C@@H](CCC=C(C)C)C)[H])=O)C)[H]</smiles> <smiles>[C@@]12(C)[C@]3([C@]([C@@]4(CC[C@@H](C(C4=CC3)(C)C)O)[H])(C(C[C@]2(C)[C@](CC1)([C@@H](CCC=C(C)C)C)[H])=O)C)[H]</smiles> is A tetracyclic triterpenoid that is cucurbitadienol in which the methylene hydrogens at position 11 have been replaced by an oxo group. It has the role of plant metabolite . Its functional parent is cucurbitadienol .  It is also related to or classified as secondary alcohol  . It is also related to or classified as tetracyclic triterpenoid , cyclic terpene ketone .


The molecule <smiles>O=C1N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CC(=O)N[C@@H](CCCN=C(N)N)C(N[C@H]([C@@H](C(N[C@H](CCC(NC1=CC)=O)C(=O)O)=O)C)/C=C/C(=C/[C@@H]([C@@H](OC(=O)C)CC2=CC=CC=C2)C)/C)=O)CCCN=C(N)N)C</smiles> <smiles>O=C1N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CC(=O)N[C@@H](CCCN=C(N)N)C(N[C@H]([C@@H](C(N[C@H](CCC(NC1=CC)=O)C(=O)O)=O)C)/C=C/C(=C/[C@@H]([C@@H](OC(=O)C)CC2=CC=CC=C2)C)/C)=O)CCCN=C(N)N)C</smiles> is [Asp3, ADMAdda5, Dhb7] microcystin RR. It is also related to or classified as peptide  .


The molecule <smiles>C1CCC(CC1)NC(=O)N2CC3(C2)[C@H]([C@H](N3S(=O)(=O)CC4=CC=CC=C4)CO)C5=CC=CC=C5</smiles> <smiles>C1CCC(CC1)NC(=O)N2CC3(C2)[C@H]([C@H](N3S(=O)(=O)CC4=CC=CC=C4)CO)C5=CC=CC=C5</smiles> is (2S,3S)-N-cyclohexyl-2-(hydroxymethyl)-3-phenyl-1-(phenylmethyl)sulfonyl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)CO)O[C@@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)O[C@H]5[C@@H]([C@H](C(O[C@@H]5CO)O)O)O)O)O)O)NC(=O)C</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)CO)O[C@@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)O[C@H]5[C@@H]([C@H](C(O[C@@H]5CO)O)O)O)O)O)O)NC(=O)C</smiles> is A linear amino pentasaccharide comprising D-glucose at the reducing end with a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl moiety at the 4-position. It has the role of epitope . It is also related to or classified as galactosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1,2-dioctanoyl-sn-glycero-3-phosphate; major species at pH 7.3. It derives from an octanoate. It is a conjugate base of a 1,2-dioctanoyl-sn-glycero-3-phosphate.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,9Z,12Z,15Z,18Z)-3-hydroxytetracosatetraenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3R,9Z,12Z,15Z,18Z)-3-hydroxytetracosatetraenoyl-CoA.


The molecule <smiles>O=C1C2=C(O)C=3C(=C(O)C=CC3O)C(=C2C(=O)C=4C1=C(C(=CC4)CC)C(=O)OC)O</smiles> <smiles>O=C1C2=C(O)C=3C(=C(O)C=CC3O)C(=C2C(=O)C=4C1=C(C(=CC4)CC)C(=O)OC)O</smiles> is n-Isorhodomycinone. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>[C@@]12(C)[C@]3([C@]([C@@]4(CC[C@@H](C(C4=CC3)(C)C)O)[H])([C@@H](C[C@]2(C)[C@](CC1)([C@@H](CCC=C(C)C)C)[H])O)C)[H]</smiles> <smiles>[C@@]12(C)[C@]3([C@]([C@@]4(CC[C@@H](C(C4=CC3)(C)C)O)[H])([C@@H](C[C@]2(C)[C@](CC1)([C@@H](CCC=C(C)C)C)[H])O)C)[H]</smiles> is A tetracyclic triterpenoid that is 4,9-cyclo-9,10-secocholesta-5,24-diene substituted by methyl groups at positions 9beta, 10, and 14, and by hydroxy groups at positions 1 and 11alpha. It has the role of plant metabolite . Its functional parent is cucurbitadienol . It is also related to or classified as diol  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as tetracyclic triterpenoid .


The molecule <smiles>OC1C[N@@]2CC[C@H]1CC2</smiles> <smiles>OC1C[N@@]2CC[C@H]1CC2</smiles> is quinuclidine in which a hydrogen atom at position 3 is substituted by a hydroxy group.  It is also related to or classified as tertiary amine  . It is also related to or classified as secondary alcohol  . It is also related to or classified as quinuclidines .


The molecule <smiles>O(C=1C(C2C(C(CC(=C2)C)C3=C(O)C=C(O)C=C3)C(O)=O)=C(O)C=C(C1)/C=C/C4=C(O)C=C(O)C=C4)C5OC(C(O)C(O)C5O)C(O)=O</smiles> <smiles>O(C=1C(C2C(C(CC(=C2)C)C3=C(O)C=C(O)C=C3)C(O)=O)=C(O)C=C(C1)/C=C/C4=C(O)C=C(O)C=C4)C5OC(C(O)C(O)C5O)C(O)=O</smiles> is 6-{2-[6-carboxy-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-3-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .


The molecule <smiles>OC[C@@H](O)CS</smiles> <smiles>OC[C@@H](O)CS</smiles> is A monothioglycerol that has R configuration. It is also related to or classified as monothioglycerol  .


The molecule <smiles>CCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine in which the acyl group is specified as (4E,7E,10E,13E,16E)-docosapentaenoyl. It has a role as a rat metabolite and a mouse metabolite.


The molecule <smiles>C1=CC(=CC2=[N+](C3=C(C=CC(=C3)N)C=C21)CCCC(=O)O)N.[O-]Cl(=O)(=O)=O</smiles> is a member of aminoacridines and an organic perchlorate salt. It has a role as a fluorochrome. It contains an ATTO 465-2(1+).


The molecule <smiles>CCCCN1C[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O</smiles> is a hydroxypiperidine that is deoxynojirimycin in which the amino hydrogen is replaced by a butyl group. It has a role as an EC 2.4.1.80 (ceramide glucosyltransferase) inhibitor and an anti-HIV agent. It is a member of piperidines and a tertiary amino compound. It derives from a duvoglustat.


The molecule <smiles>[H]C(=O)NCc1ccccc1</smiles> <smiles>[H]C(=O)NCc1ccccc1</smiles> is N-benzylformamide. Its functional parent is formamide . It is also related to or classified as formamides .


The molecule <smiles>OC(=O)C(N1C=CC=C1)C2=CC=CC=C2</smiles> <smiles>OC(=O)C(N1C=CC=C1)C2=CC=CC=C2</smiles> is 2-Phenyl-2-(1H-pyrrol-1-yl)acetic acid. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H](C4=O)O)C)OS(=O)(=O)[O-]</smiles> is a steroid sulfate oxoanion that is the conjugate base of 16alpha-hydroxydehydroepiandrosterone 3-sulfate, arising from deprotonation of the sulfate OH group; major species at pH 7.3. It is a conjugate base of a 16alpha-hydroxydehydroepiandrosterone 3-sulfate.


The molecule <smiles>[208Po]</smiles> <smiles>[208Po]</smiles> is the radioactive isotope of polonium with relative atomic mass 207.98123 and half-life of 2.898 years. It is also related to or classified as polonium atom  .


The molecule <smiles>C(/C=C\CCCCC)[C@H](C/C=C/C=C/[C@H]([C@@H](O)CCCC(=O)[O-])SC[C@H]([NH3+])C(=O)[O-])O</smiles> <smiles>C(/C=C\CCCCC)[C@H](C/C=C/C=C/[C@H]([C@@H](O)CCCC(=O)[O-])SC[C@H]([NH3+])C(=O)[O-])O</smiles> is an icosanoid anion that is the conjugate base of (12R)-hydroxy-10,11-dihydroleukotriene E4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as dicarboxylic acid monoanion , icosanoid anion .


The molecule <smiles>C1C[C@H]2C(=O)N[C@H](C(=O)N2C1)CC3=CNC4=CC=CC=C43</smiles> is a pyrrolopyrazine that is hexahydropyrrolo[1,2-a]pyrazine-1,4-dione bearing an indol-3-ylmethyl substituent at position 3 (the 3S,8aS-diastereomer, obtained by formal cyclocondensation of L-tryptophan and L-proline). It has a role as a metabolite. It is a pyrrolopyrazine, a member of indoles and a dipeptide.


The molecule <smiles>S1C(=CC=C1)C(OC2=CC=CC=C2)=O</smiles> <smiles>S1C(=CC=C1)C(OC2=CC=CC=C2)=O</smiles> is Phenyl thiophene-2-carboxylate. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>CC(C)CC/C=C(\\C)/[C@@H]1[C@H](CCC(=O)[C@H]1OC)C(C(F)(F)F)(C(F)(F)F)O</smiles> is an alicyclic ketone that is cyclohexanone in which the pro-S hydrogens at positions 2, 3, and 4 are substituted by methoxy, (2E)-6-methylhept-2-en-2-yl, and perfluoro-2-hydroxypropan-2-yl groups, respectively. It has a role as an angiogenesis inhibitor. It is an organofluorine compound and an alicyclic ketone. It derives from a fumagalone.


The molecule <smiles>C1[C@@H](C=CC=C1C(=O)O)N</smiles> is the (S)-enantiomer of gabaculine. It has a role as a bacterial metabolite and an EC 2.6.1.19 (4-aminobutyrate--2-oxoglutarate transaminase) inhibitor. It is an enantiomer of a (R)-gabaculine.


The molecule <smiles>C[C@@H]1CC[C@H](C=C1)C(C)C</smiles> <smiles>C[C@@H]1CC[C@H](C=C1)C(C)C</smiles> is A chiral monoterpene consisting of cyclohexene having isopropyl and methyl substitents at the 3- and 6-positions respectively. It is also related to or classified as cycloalkene  . It is also related to or classified as monoterpene  .


The molecule <smiles>Br.Br.O=NC=C1C=CN(C=C1)CCC[N+]2=CC=C(C=C2)C(=O)[NH-]</smiles> <smiles>Br.Br.O=NC=C1C=CN(C=C1)CCC[N+]2=CC=C(C=C2)C(=O)[NH-]</smiles> is K027. It has the role of cholinesterase reactivator . It is also related to or classified as oxime  .


The molecule <smiles>O1C([C@H](OC(=O)C)C(O)[C@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3CC=C(C)C)C4=CC=C(O)C=C4)C</smiles> <smiles>O1C([C@H](OC(=O)C)C(O)[C@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3CC=C(C)C)C4=CC=C(O)C=C4)C</smiles> is Ikarisoside D. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)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)C)O)O)O)O)NC(=O)C)O)CO)O)O)CO)CO)O)O)O)O)O</smiles> is an amino oligosaccharide that is an undecasaccharide in which two tetrasaccharide branches, each formed from fucose, galactose, N-acetylglucosamine and mannose residues linked alpha(1->2), beta(1->4) and beta(1->2) respectively, are linked alpha(1->3) and alpha(1->6) to the mannose residue of a trisaccharide chain consisting of mannose and two N-acetylglucosamine residues all linked beta(1->4) with a beta-configuration of the anomeric carbon of the N-acetylglucosamine residue at the reducing end. It is an amino oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CC1=C(SC(=N1)C(=O)O)CCOP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O</smiles> is an 1,3-thiazolemonocarboxylic acid that is ADP in which one of the diphosphate hydrogens has been replaced by a 2-(2-carboxy-4-methyl-1,3-thiazol-5-yl)ethyl group. It derives from an ADP. It is a conjugate acid of an ADP-5-ethyl-4-methylthiazole-2-carboxylate(3-).


The molecule <smiles>N1N=C(N)C=C1CCC</smiles> <smiles>N1N=C(N)C=C1CCC</smiles> is 5-Propyl-1H-pyrazol-3-ylamine. It is also related to or classified as dicarboximide  . It is also related to or classified as heterocyclic compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCC(=O)O</smiles> is a fatty acid ester obtained by formal condensation of the carboxy group of octadecanoic acid with the hydroxy group of 13-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from a 13-hydroxyoctadecanoic acid and an octadecanoic acid. It is a conjugate acid of a 13-(octadecanoyloxy)octadecanoate.


The molecule <smiles>C1=CC=C(C(=C1)O)OC(=O)/C=C\\C=C(/C(=O)O)\\[O-]</smiles> is a 6-oxo monocarboxylic acid anion. It derives from a sorbate. It is a conjugate base of a 2-hydroxy-6-(2-hydroxyphenoxy)-6-oxo-cis,cis-hexa-2,4-dienoic acid.


The molecule <smiles>C1COC2=CC=CC=C21</smiles> is a member of the class of 1-benzofurans that is the 2,3-dihydroderivative of benzofuran. It has a role as a metabolite.


The molecule <smiles>[O-]C(=O)\C=C/C=C(/Cl)C([O-])=O</smiles> <smiles>[O-]C(=O)\C=C/C=C(/Cl)C([O-])=O</smiles> is 2-chloro-cis,cis-muconate(2-). Its functional parent is cis,cis-muconate . It is also related to or classified as chlorocarboxylic acid anion .


The molecule <smiles>CC1=C2C(=CC=C1)C(=C(C(=C2O)C)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O</smiles> is a polyprenylhydroquinone that is menaquinol-6 in which the hydrogen at position 8 on the naphthoquinone ring has been replaced by a methyl group. It has a role as a bacterial metabolite. It is a naphthohydroquinone and a polyprenylhydroquinone.


The molecule <smiles>CC(CC(=O)[C@H]1C(O1)(C)C)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C</smiles> is a tirucallane triterpenoid found in Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a cyclic terpene ketone, an epoxide and a tirucallane triterpenoid.


The molecule <smiles>[207Po]</smiles> <smiles>[207Po]</smiles> is the radioactive isotope of polonium with relative atomic mass 206.981578 and half-life of 5.80 h. It is also related to or classified as polonium atom  .


The molecule <smiles>C(C(CC/C=C/C=C\[C@H](CCCC([O-])=O)O)=O)/C=C\CCCCC</smiles> <smiles>C(C(CC/C=C/C=C\[C@H](CCCC([O-])=O)O)=O)/C=C\CCCCC</smiles> is an icosanoid anion that is the conjugate base of 10,11-dihydro-12-oxoleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as icosanoid anion .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as butyryl while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively. It derives from a hexadecanoic acid, a linoleic acid and a butyric acid. It is a conjugate acid of a N-butyryl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-).


The molecule <smiles>CC(C)N(C(=O)CCl)c1ccccc1</smiles> <smiles>CC(C)N(C(=O)CCl)c1ccccc1</smiles> is an anilide that consists of 2-chloroacetanilide bearing an N-isopropyl substituent. It has the role of herbicide . It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as anilide  . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as organochlorine compound  .


The molecule <smiles>[206Po]</smiles> <smiles>[206Po]</smiles> is the radioactive isotope of polonium with relative atomic mass 205.98047 and half-life of 8.8 days. It is also related to or classified as polonium atom  .


The molecule <smiles>[C@H]1(C(O)=O)O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)OC(=O)CNC(C2=C(C=CC=C2)O)=O</smiles> <smiles>[C@H]1(C(O)=O)O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)OC(=O)CNC(C2=C(C=CC=C2)O)=O</smiles> is A carboxylic ester resulting from the formal condensation of the carboxy group of salicyluric acid with the anomeric hydroxy group of beta-D-glucuronic acid. Its functional parent is salicyluric acid . It is a conjugate acid of salicyluric beta-D-glucuronide(1-) . It is also related to or classified as beta-D-glucosiduronic acid , O-acyl carbohydrate .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC(CO)CO</smiles> is a 2-monoglyceride where the acyl group is (9Z)-octadecenoyl. It is a monooleoylglycerol and a 2-acylglycerol 18:1. It derives from an oleic acid.


The molecule <smiles>CC1=CC(=O)N(N1C)C2=CC=CC=C2</smiles> is a pyrazolone derivative that is 1,2-dihydropyrazol-3-one substituted with methyl groups at C-1 and C-5 and with a phenyl group at N-2. It has a role as a non-narcotic analgesic, an antipyretic, a non-steroidal anti-inflammatory drug, a cyclooxygenase 3 inhibitor, a xenobiotic and an environmental contaminant.


The molecule <smiles>O1C(C(=O)NCCC2=CC=CC=C2)=CC=C1</smiles> <smiles>O1C(C(=O)NCCC2=CC=CC=C2)=CC=C1</smiles> is N-phenethyl-2-furamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>C=CS(=O)(=O)C=C</smiles> <smiles>C=CS(=O)(=O)C=C</smiles> is A sulfone compound having two S-vinyl substituents. It has the role of cross-linking reagent . It is also related to or classified as sulfone  .


The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O)[C@@H](CN)O)O)O</smiles> is an amino monosaccharide obtained by replacement of the 8-hydroxy group of 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid by an amino group. It is a carbohydrate acid derivative and an amino monosaccharide. It is a tautomer of an 8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid zwitterion.


The molecule <smiles>CC1=CC(=C(C(=C1)C)C[C@H](C(=O)O)N)C</smiles> is a 2,4,6-trimethylphenylalanine that has D-configuration at the 2-position. It is a 2,4,6-trimethylphenylalanine and a D-phenylalanine derivative. It is an enantiomer of a L-2,4,6-trimethylphenylalanine.


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC(CC(=O)O)C(=O)O</smiles> is the N(6)-(1,2-dicarboxyethyl) derivative of adenosine 5'-monophosphate. It has a role as a fundamental metabolite. It derives from a succinic acid and an adenosine 5'-monophosphate. It is a conjugate acid of a N(6)-(1,2-dicarboxylatoethyl)-AMP(4-).


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CC(CCCCCCCCCCC/C=C\\CCCCCCCC)O)O</smiles> is an N-hydroxytetracosenoylsphingosine-1-phosphocholine in which the N-acyl group is specified as (15Z)-3-hydroxytetracos-15-enoyl. It has a role as a human urinary metabolite.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)O</smiles> is a fatty acid ester resulting from the formal condensation of the hydroxy group at position-1 of glycerol with the carboxy group of tetracosanoic acid. It has a role as a plant metabolite. It is a 1-monoglyceride and a fatty acid ester. It derives from a glycerol and a tetracosanoic acid.


The molecule <smiles>FC=1C(NC(=O)C)=C(C=C(F)C1)C#N</smiles> <smiles>FC=1C(NC(=O)C)=C(C=C(F)C1)C#N</smiles> is N1-(2-cyano-4,6-difluorophenyl)acetamide. It is also related to or classified as nitrile  . It is also related to or classified as benzenes .


The molecule <smiles>[N+](=O)(O)[O-]</smiles> is a nitrogen oxoacid of formula HNO3 in which the nitrogen atom is bonded to a hydroxy group and by equivalent bonds to the remaining two oxygen atoms. It has a role as a protic solvent and a reagent. It is a conjugate acid of a nitrate.


The molecule <smiles>C/C=C(\\C)/[C@@H]1C=C[C@@H]2C[C@@H](C[C@@H]([C@H]2[C@@H]1/C(=C/3\\C(=O)[C@H](NC3=O)C[C@](C)(C(=O)O)O)/O)C)C</smiles> is a member of the class of pyrrolidin-2-ones isolated from the fungal fermentation broth of Chaetomium globosum and shown to exhibit inhibitory activity against chemokine receptor CCR-5. It has a role as a chemokine receptor 5 antagonist and a Chaetomium metabolite. It is a carbobicyclic compound, an enol, a monocarboxylic acid, a member of pyrrolidin-2-ones and a member of octahydronaphthalenes.


The molecule <smiles>CO[C@@H]1CO[C@@H](Oc2c3COC(=O)c3c(-c3ccc4OCOc4c3)c3cc(OC)c(OC)cc23)[C@H](O)[C@H]1OC</smiles> <smiles>CO[C@@H]1CO[C@@H](Oc2c3COC(=O)c3c(-c3ccc4OCOc4c3)c3cc(OC)c(OC)cc23)[C@H](O)[C@H]1OC</smiles> is A member of the class of cleistanthins that is the 4-O-3,4-di-O-methyl-beta-D-xylopyranoside of 1,3-dihydronaphtho[2,3-c]furan-4-ol which is substituted by an oxo group at position 1, methoxy groups at positions 6 and 7, and a 1,3-benzodioxol-5-yl group at position 9. It is one of the toxic principles in Cleistanthus collinus. It has the role of diuretic . It has the role of antihypertensive agent . It has the role of alpha-adrenergic antagonist . It is also related to or classified as xylose derivative , cleistanthins .


The molecule <smiles>C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A nucleotide-sugar oxoanion resulting from the removal of both of the hydrogens from the diphosphate group of GDP-beta-L-fucose. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>CCCCCC(C(/C=C/C(C/C=C\\C/C=C\\CCCC(=O)O)O)O)O</smiles> is a trihydroxyicosatrienoic acid that is (5Z,8Z,12E)-icosatrienoic acid in which the three hydroxy groups are located at positions 11, 14 and 15. It has a role as a mouse metabolite. It is a trihydroxyicosatrienoic acid and a secondary allylic alcohol. It is a conjugate acid of an 11,14,15-trihydroxy-(5Z,8Z,12E)-icosatrienoate(1-).


The molecule <smiles>[H][C@@]1(CCCCN1)C([O-])=O</smiles> <smiles>[H][C@@]1(CCCCN1)C([O-])=O</smiles> is the D-enantiomer of pipecolate. It has the role of human metabolite . It is also related to or classified as pipecolate  .


The molecule <smiles>ClC1=CC=C(CSCCNC(=O)C=2OC=CC2)C=C1</smiles> <smiles>ClC1=CC=C(CSCCNC(=O)C=2OC=CC2)C=C1</smiles> is N-{2-[(4-chlorobenzyl)thio]ethyl}-2-furamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>C1[C@H]([C@@H]([C@@H](C=C1C(=O)[O-])O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of 5-[(E)-caffeoyl]shikimic acid. Major structure at pH 7.3 It has a role as a plant metabolite. It is a cyclohexenecarboxylate and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 5-[(E)-caffeoyl]shikimic acid.


The molecule <smiles>C1=C(C=CC(=C1)CNC(N(C2CCN(CC2)C)CC3=CC=C(C=C3)F)=O)OCC(C)C.OC([C@@H]([C@H](C(O)=O)O)O)=O.C1=C(C=CC(=C1)CNC(N(C2CCN(CC2)C)CC3=CC=C(C=C3)F)=O)OCC(C)C</smiles> <smiles>C1=C(C=CC(=C1)CNC(N(C2CCN(CC2)C)CC3=CC=C(C=C3)F)=O)OCC(C)C.OC([C@@H]([C@H](C(O)=O)O)O)=O.C1=C(C=CC(=C1)CNC(N(C2CCN(CC2)C)CC3=CC=C(C=C3)F)=O)OCC(C)C</smiles> is A tartrate salt that is the hemitartrate salt of pimavanserin. An atypical antipsychotic that is used for treatment of hallucinations and delusions associated with Parkinson's disease. It has the role of 5-hydroxytryptamine 2A receptor inverse agonist . It has the role of antipsychotic agent . It has the role of serotonergic antagonist . It is also related to or classified as tartrate salt .


The molecule <smiles>O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].[Al+3]</smiles> is a hydrate resulting from the the formal combination of anhydrous aluminium sulfate with approximately 18 mol eq. of water. The commercial product usually contains 5-10% less water than theory. It is one of the commonest hydrates of aluminium sulfate. It is a hydrate and an aluminium sulfate. It contains an aluminium sulfate (anhydrous).


The molecule <smiles>CCCCCCCCCCCC(=O)CC(=O)O</smiles> is a C14, long-chain fatty acid carrying an oxo- group at position 3. It is a long-chain fatty acid and a 3-oxo fatty acid. It derives from a tetradecanoic acid.


The molecule <smiles>O=C(NO)C1=CC=CC(=C1)C=2N=NN(C2)CSC=3C=CC=CC3</smiles> <smiles>O=C(NO)C1=CC=CC(=C1)C=2N=NN(C2)CSC=3C=CC=CC3</smiles> is A member of the class of triazoles that is 1H-1,2,3-triazole substituted by (phenylsulfanyl)methyl and 3-(hydroxycarbamoyl)phenyl groups at positions 1 and 4, respectively. It is a potent and selective histone deacetylase 8 inhibitor. It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>C1=CC=C(C(=C1)/C=C/C(=O)O)[O-]</smiles> is a coumarate that is the conjugate base of 2-coumaric acid. It has a role as a plant metabolite. It is a conjugate base of a 2-coumaric acid.


The molecule <smiles>S1C=2C(NC(C)C)=NC=NC2C(=C1)C</smiles> <smiles>S1C=2C(NC(C)C)=NC=NC2C(=C1)C</smiles> is N4-isopropyl-7-methylthieno[3,2-d]pyrimidin-4-amine. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C[As+](C)(C)CCO</smiles> is an arsonium ion that is choline in which the central nitrogen has been replaced by arsenic. It has a role as a marine metabolite, a xenobiotic and a human urinary metabolite. It is an arsonium ion and an organoarsenic compound.


The molecule <smiles>OC(=O)[C@H]1CCCCN1</smiles> <smiles>OC(=O)[C@H]1CCCCN1</smiles> is the D-enantiomer of pipecolic acid. It has the role of human metabolite . It is a conjugate acid of D-pipecolate . It is also related to or classified as pipecolic acid  .


The molecule <smiles>O=[P]=O</smiles> <smiles>O=[P]=O</smiles> is phosphorus dioxide. It is also related to or classified as inorganic radical , phosphorus oxide .


The molecule <smiles>C[N+]1=CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OC)OCO3</smiles> is a benzophenanthridine alkaloid that is sanguinarine bearing a methoxy substituent at position 10. It is a benzophenanthridine alkaloid and an organic cation. It derives from a hydride of a sanguinarine.


The molecule <smiles>C(CCC/C=C\\C/C=C\\CCCCCO)CCCC(=O)[O-]</smiles> is an omega-hydroxy fatty acid anion that is the conjugate base of 18-hydroxylinoleic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a 18-hydroxylinoleic acid.


The molecule <smiles>O=C(NC1=CC=C(C=C1)C#N)C</smiles> <smiles>O=C(NC1=CC=C(C=C1)C#N)C</smiles> is N1-(4-cyanophenyl)acetamide. It is also related to or classified as nitrile  . It is also related to or classified as benzenes .


The molecule <smiles>C1=CC=C(C=C1)NC2=NC(=NC(=N2)N(CCO)CCO)NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=CC=C6)N(CCO)CCO)S(=O)(=O)[O-])S(=O)(=O)[O-]</smiles> is an arenesulfonate arising from deprotonation of the sulfo groups of 4,4'-bis({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)stilbene-2,2'-disulfonic acid. It is a conjugate base of a 4,4'-bis({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)stilbene-2,2'-disulfonic acid. It derives from a hydride of a stilbene.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3)O)OC)C4=CC(=C(C(=C4)O)O)O)O)O)O</smiles> is a monomethoxyflavone that is the 5-methyl ether derivative of myricitrin. Isolated from Rhododendron yedoense var poukhanense, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a glycosyloxyflavone, an alpha-L-rhamnoside, a monosaccharide derivative, a tetrahydroxyflavone and a monomethoxyflavone. It derives from a myricitrin.


The molecule <smiles>CC(N)C(=O)c1ccccc1</smiles> <smiles>CC(N)C(=O)c1ccccc1</smiles> is propiophenone substituted at the beta-carbon by an amino group. Its functional parent is propiophenone . It is also related to or classified as primary amino compound , aromatic ketone .


The molecule <smiles>O(C(C)(C)C)C(=O)N1CC=CC1</smiles> <smiles>O(C(C)(C)C)C(=O)N1CC=CC1</smiles> is N-BOC-3-Pyrroline. It is also related to or classified as pyrroline  . It is also related to or classified as carboxylic acid  .


The molecule <smiles>CN1[C@@H]2CC[C@H]1CC(C2)O</smiles> is a derivative of tropane having a hydroxy group at the 3-position. It has a role as a mouse metabolite. It is a conjugate base of a tropinium.


The molecule <smiles>C1N(CCN(C1)C2=CC=C(C(NS(C3=CC=C(C(=C3)[N+](=O)[O-])NCC4CCOCC4)(=O)=O)=O)C(=C2)OC=5C=C6C(=NC5)NC=C6)CC=7CCC(CC7C=8C=CC(=CC8)Cl)(C)C</smiles> <smiles>C1N(CCN(C1)C2=CC=C(C(NS(C3=CC=C(C(=C3)[N+](=O)[O-])NCC4CCOCC4)(=O)=O)=O)C(=C2)OC=5C=C6C(=NC5)NC=C6)CC=7CCC(CC7C=8C=CC(=CC8)Cl)(C)C</smiles> is A member of the class of pyrrolopyridines that is a potent inhibitor of the antiapoptotic protein B-cell lymphoma 2. It is used for treamtment of chronic lymphocytic leukemia with 17p deletion. It has the role of B-cell lymphoma 2 inhibitor . It has the role of antineoplastic agent . It has the role of apoptosis inducer .        It is also related to or classified as N-sulfonylcarboxamide  . It is also related to or classified as aromatic ether , C-nitro compound , pyrrolopyridine , N-alkylpiperazine , N-arylpiperazine , oxanes , monochlorobenzenes .


The molecule <smiles>C([C@H]([C@@H](C(=O)O)N)O)F</smiles> is a fluoroamino acid, a non-proteinogenic L-alpha-amino acid and a L-threonine derivative. It is a tautomer of a 4-fluoro-L-threonine zwitterion.


The molecule <smiles>C(C=O)S(=O)[O-]</smiles> is an organosulfinate oxoanion resulting from the deprotonation of the sulfino group of sulfinoacetaldehyde. The major species at pH 7.3. It is a conjugate base of a sulfinoacetaldehyde.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N</smiles> is a 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as oleoyl and palmitoyl respectively. It derives from an oleic acid and a hexadecanoic acid. It is a conjugate acid of a 1-oleoyl-2-palmitoyl-sn-glycero-3-phospho-L-serine(1-).


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)COS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H](C(=C(O2)C(=O)O)O)O)OS(=O)(=O)O</smiles> is an oligosaccharide sulfate that is 2-acetamido-2-deoxy-6-O-sulfo-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding 2-O-sulfo-alpha-L-threo-hex-4-enopyranuronoxyl derivative. It is an oligosaccharide sulfate, an amino disaccharide, a monocarboxylic acid, a member of acetamides and an enol.


The molecule <smiles>ClC1=CC=C(NCCC(OC)=O)C=C1</smiles> <smiles>ClC1=CC=C(NCCC(OC)=O)C=C1</smiles> is Methyl 3-(4-chloroanilino)propanoate. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O</smiles> is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 1-acyl group is specified as stearoyl. It has a role as a human metabolite. It derives from an octadecanoic acid. It is a conjugate acid of a 1-octadecanoyl-sn-glycero-3-phospho-D-myo-inositol(1-).


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OS(=O)(=O)[O-]</smiles> is a steroid sulfate oxoanion obtained by deprotonation of the sulfo group of 17beta-estradiol 3-sulfate; major species at pH 7.3. It is a conjugate base of a 17beta-estradiol 3-sulfate.


The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(O)=O</smiles> <smiles>CCCCCCCCCCC[C@@H](O)CC(O)=O</smiles> is A 3-hydroxytetradecanoic acid that has R configuration at position 3. It plays an intermediate role in fatty acid biosynthesis. Its functional parent is tetradecanoic acid . It is a conjugate acid of (R)-3-hydroxytetradecanoate . It is also related to or classified as 3-hydroxytetradecanoic acid  . It is also related to or classified as (3R)-3-hydroxy fatty acid  .


The molecule <smiles>[H]C(=C([H])CCCCCC)CCC([H])=C([H])CCCCCCCCCCCCC</smiles> <smiles>[H]C(=C([H])CCCCCC)CCC([H])=C([H])CCCCCCCCCCCCC</smiles> is (7Z,11Z)-pentacosa-7,11-diene. It has the role of animal metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>CNC1=NC2=C(C(=O)N(C=CC2=N1)C)CC3=CC(=C(C(=C3)Br)OC)Br</smiles> is an organic heterobicyclic compound, which is imidazo[4,5-d]azepin-5(6H)-one substituted by a 3,5-dibromo-4-methoxybenzyl group at position 4, a methyl group at position 6 and a methylamino group at position 2. It is an antimitotic alkaloid isolated from the marine sponge Pseudoceratina. It has a role as a metabolite and an antimitotic. It is an organobromine compound, an alkaloid, an organic heterobicyclic compound, an aromatic ether, a cyclic ketone, a tertiary amine and a secondary amino compound.


The molecule <smiles>CC1=CC(=O)CC([C@]1(/C=C/[C@@H](C)O)O)(C)C</smiles> is a (6S)-vomifoliol with a R configuration for the hydroxy group at position 9. It has a role as a phytotoxin and a metabolite. It is an enantiomer of a (6R,9S)-vomifoliol.


The molecule <smiles>FC(F)(F)C1=NC(=C(C=C1)C#N)C</smiles> <smiles>FC(F)(F)C1=NC(=C(C=C1)C#N)C</smiles> is 2-Methyl-6-(trifluoromethyl)nicotinonitrile. It is also related to or classified as nitrile  . It is also related to or classified as pyridines .


The molecule <smiles>CC(C)C[C@H]1C(=O)N2[C@H](C[C@@]3([C@H]2N(C4=CC=CC=C43)C(=O)C)O)C(=O)N1</smiles> is an organic heterotetracyclic compound that is 6,10b,11,11a-tetrahydro-H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-,4(3H,5aH)-dione substituted by an acetyl group at position 6, a hydroxy group at position 10b and a 2-methylpropyl group at position 3. It has been isolated from in Aspergillus species. It has a role as an Aspergillus metabolite. It is a dipeptide, an organic heterotetracyclic compound, a member of acetamides and a tertiary alcohol.


The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O</smiles> is a 1-acyl-sn-glycerol 3-phosphate having lauroyl (dodecanoyl) as the 1-O-acyl group. It is a 1-acyl-sn-glycerol 3-phosphate and a dodecanoate ester. It is a conjugate acid of a 1-lauroyl-sn-glycerol 3-phosphate(2-).


The molecule <smiles>C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)[O-])O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)[O-])O)COS(=O)(=O)[O-])C(=O)[O-]</smiles> is a monocarboxylic acid anion obtained by deprotonation of the carboxy group, both sulfate groups and sulfamic acid group of HP_dp02_0009. It is a monocarboxylic acid anion, an organic sulfamate oxoanion, an organosulfate oxoanion and a carbohydrate acid derivative anion. It is a conjugate base of a HP_dp02_0009.


The molecule <smiles>CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C</smiles> is a member of the class of phylloquinones that consists of 1,4-naphthoquinone having methyl and phytyl groups at positions 2 and 3 respectively. The parent of the class of phylloquinones. It has a role as a vitamin, a cofactor, a plant metabolite and a human metabolite.


The molecule <smiles>S1C2=C(N=CNC2=O)C(=C1)C</smiles> <smiles>S1C2=C(N=CNC2=O)C(=C1)C</smiles> is 7-Methyl-3,4-dihydrothieno[3,2-d]pyrimidin-4-one. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)NCC(=O)O</smiles> is a fatty acid amide resulting from the formal condensation of the carboxy group of octadecanoic acid with the amino group of glycine. It has a role as a human metabolite. It is a N-acylglycine 18:0 and a fatty amide. It derives from an octadecanoic acid. It is a conjugate acid of a N-octadecanoylglycinate.


The molecule <smiles>[209Po]</smiles> <smiles>[209Po]</smiles> is the radioactive isotope of polonium with relative atomic mass 208.982404 and half-life of 102 years. It is also related to or classified as polonium atom  .


The molecule <smiles>CC(=CCC1=C2C(=C(C(=C1O)O)O)OC3=CC4=C(CC(O4)C(=C)C)C(=C3C2=O)O)C</smiles> is an organic heterotetracyclic compound that is 2,3-dihydro-5H-furo[3,2-b]xanthen-5-one substituted by hydroxy groups at positions 4, 7, 8 and 9, an isoprenyl group at position 6 and a prop-1-en-2-yl group at position 2. It is isolated from Cratoxylum Sumatranum and exhibits cytotoxicity towards the KB (human oral epidermoid) cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is an organic heterotetracyclic compound, a cyclic ketone, a polyphenol and a cyclic ether.


The molecule <smiles>CC(CCCCCCCCCC/C=C/C(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is trans-2-pentadecenoic acid in which the 14-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a long-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid. It derives from a trans-2-pentadecenoic acid.


The molecule <smiles>CC1=C(C=CC=C1Cl)[N+](=O)[O-]</smiles> is a nitrotoluene that is toluene in which the hydrogens ortho- to the methyl group have been replaced by a chlorine and a nitro group. A low-melting (37 ℃) solid. It is a nitrotoluene, a member of monochlorobenzenes and a volatile organic compound.


The molecule <smiles>COC1=CC=CC=C1OCC(COC(=O)N)O</smiles> is a carbamate ester that is glycerol in which one of the primary alcohol groups has been converted to its 2-methoxyphenyl ether while the other has been converted to the corresponding carbamate ester. It is a carbamate ester, a secondary alcohol and an aromatic ether.


The molecule <smiles>S(C=1N=CC=CC1C(O)=O)C</smiles> <smiles>S(C=1N=CC=CC1C(O)=O)C</smiles> is 2-(Methylthio)nicotinic acid. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>C12=C(C=C(C=C1)C(N3CC=4C(CC3)=C(C(=C(C4)Cl)C(N[C@@H](CC5=CC=CC(=C5)S(C)(=O)=O)C(=O)O)=O)Cl)=O)OC=C2</smiles> <smiles>C12=C(C=C(C=C1)C(N3CC=4C(CC3)=C(C(=C(C4)Cl)C(N[C@@H](CC5=CC=CC(=C5)S(C)(=O)=O)C(=O)O)=O)Cl)=O)OC=C2</smiles> is an N-acyl-L-alpha-amino acid obtained by formal condensation of the carboxy group of N-[2-(1-benzofuran-6-carbonyl)]-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid with the amino group of 3-(methanesulfonyl)-L-phenylalanine. Used for treatment of keratoconjunctivitis sicca (dry eye syndrome). It has the role of lymphocyte function-associated antigen-1 antagonist . It has the role of anti-inflammatory drug .  It is also related to or classified as sulfone  . It is also related to or classified as isoquinolines , 1-benzofurans , N-acyl-L-alpha-amino acid , L-phenylalanine derivative .


The molecule <smiles>CC([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O</smiles> is a C21-steroid that is pregnane which contains a double bond between positions 4 and 5 and is substituted by an oxo group at position 3 and a hydroxy group at position 20. It is a C21-steroid, a 3-oxo-Delta(4) steroid and a 20-hydroxy steroid. It derives from a hydride of a pregnane.


The molecule <smiles>CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)[NH+](C)C)O)CC=O)C)\\C)C</smiles> is an organic cation that is the conjugate acid of 5-O-beta-D-mycaminosyl-20-oxotylactone, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a 5-O-beta-D-mycaminosyl-20-oxotylonolide.


The molecule <smiles>[210Po]</smiles> <smiles>[210Po]</smiles> is the radioactive isotope of polonium with relative atomic mass 209.98286 and half-life of 138.376 days; the only naturally occurring isotope of polonium. It is also related to or classified as polonium atom  .


The molecule <smiles>CCCCCCCC(=O)OC</smiles> is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of octanoic acid with the hydroxy group of methanol. It has a role as a metabolite. It is a fatty acid methyl ester and an octanoate ester.


The molecule <smiles>C1=C(C=C(C(=C1Br)O)Br)C#N</smiles> is a dibromobenzene that is 2,6-dibromophenol substituted by a cyano group at position 4. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a member of phenols, a dibromobenzene and a hydroxynitrile. It derives from a 2,6-dibromophenol. It is a conjugate acid of a 3,5-dibromo-4-oxidobenzonitrile(1-).


The molecule <smiles>[NH3+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>[NH3+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an organic cation obtained by protonation of the two free amino groups of 2-deoxystreptamine; major species at pH 7.3. It is a conjugate acid of 2-deoxystreptamine(1+) . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>O(C1=C(O)C=C(C=C1)C)C</smiles> <smiles>O(C1=C(O)C=C(C=C1)C)C</smiles> is 2-Methoxy-5-methylphenol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>OC(CCCCCCCCCCCCCC)CCC(O)=O</smiles> <smiles>OC(CCCCCCCCCCCCCC)CCC(O)=O</smiles> is DL-4-hydroxy stearic acid. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>O=C1N=C(O)CC12C(=O)N(C(=O)C3=CC=CN32)CC4=CC=C(Br)C=C4F</smiles> <smiles>O=C1N=C(O)CC12C(=O)N(C(=O)C3=CC=CN32)CC4=CC=C(Br)C=C4F</smiles> is ranirestat. It has the role of EC 1.1.1.21 (aldehyde reductase) inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>CN1C=CC(=C(C1=O)C(=O)[O-])OC</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid; major species at pH 7.3. It is a conjugate base of a 4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid.


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C(O)=C3C(OC(=CC3=O)C4=CC(O)=C(O)C=C4)=C2)C(OC)=O</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C(O)=C3C(OC(=CC3=O)C4=CC(O)=C(O)C=C4)=C2)C(OC)=O</smiles> is 6-Methoxyluteolin 7-glucuronide methyl ester. It is also related to or classified as glucosiduronic acid , flavonoids .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)O</smiles> is a cardiolipin in which the phosphatidyl acyl groups at positions 1, 1' and 2 are specified as linoleoyl, while that at position 2' is specified as palmitoyl. It derives from a linoleic acid and a hexadecanoic acid. It is a conjugate acid of a 1,1',2-trilinoleoyl-2'-palmitoyl cardiolipin(2-).


The molecule <smiles>OC(=O)CCCCCCCCCCCCC/C=C/CCCCCCCC</smiles> <smiles>OC(=O)CCCCCCCCCCCCC/C=C/CCCCCCCC</smiles> is trans-selacholeic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>C1=CC(=C(C=C1Cl)Cl)C2=C(C=C(C=C2)Cl)Cl</smiles> is a tetrachlorobiphenyl that is biphenyl in which each of the phenyl groups is substituted at positions 2 and 4 by chlorines. It is a tetrachlorobiphenyl and a dichlorobenzene.


The molecule <smiles>FC(F)(F)COC=1C(=C(OC)C=CC1)C#N</smiles> <smiles>FC(F)(F)COC=1C(=C(OC)C=CC1)C#N</smiles> is 2-Methoxy-6-(2,2,2-trifluoroethoxy)benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as benzenes .


The molecule <smiles>C1=CN=CN1</smiles> is an imidazole tautomer which has the migrating hydrogen at position 1. It is a mancude organic heteromonocyclic parent, a monocyclic heteroarene and an imidazole. It is a conjugate base of an imidazolium cation. It is a conjugate acid of an imidazolide. It is a tautomer of a 4H-imidazole.


The molecule <smiles>CC(C(=O)O)NC1=NC2=C(C(=O)N1)N=CN2[C@H]3C[C@@H]([C@H](O3)CO)O</smiles> is a purine 2'-deoxyribonucleoside consisting of 2'-deoxyguanosine having a 1-carboxyethyl group attached at the N(2)-position. It derives from a 2'-deoxyguanosine.


The molecule <smiles>C1CN2C(=N[C@H]([C@H]3[C@]2(C1(O)O)NC(=N3)N)COC(=O)N)N</smiles> is an alkaloid isolated from the marine dinoflagellates and cyanobacteria that causes paralytic shellfish poisoning. It has a role as a neurotoxin, a toxin, a sodium channel blocker and a marine metabolite. It is a carbamate ester, a member of guanidines, an alkaloid, a pyrrolopurine and a ketone hydrate.


The molecule <smiles>CCCCCCCCCCCCCCCCC(C)CCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCC(C)CCCCCC</smiles> is 7-methyltricosane. It has the role of pheromone . It has the role of animal metabolite . It is also related to or classified as alkane  .


The molecule <smiles>C([N+](=O)[O-])(Cl)(Cl)Cl</smiles> is a C-nitro compound that is nitromethane in which all three hydrogens are replaced by chlorines. It is a severe irritant, and can cause immediate, severe inflammation of the eyes, nose and throat, and significant injuries to the upper and lower respiratory tract. Formerly stockpiled as a chemical warfare agent, it has been widely used in the US as a soil fumigant, particularly for strawberry crops. It is not approved for use within the European Union. It has a role as a fumigant insecticide, a nematicide and an antifungal agrochemical. It is a C-nitro compound, a one-carbon compound and an organochlorine compound.


The molecule <smiles>FC(F)(F)C1=C(C=NC=C1)C(OC)=O</smiles> <smiles>FC(F)(F)C1=C(C=NC=C1)C(OC)=O</smiles> is Methyl 4-(trifluoromethyl)nicotinate. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>C1=CC=C(C=C1)[Sb+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4</smiles> is a polyatomic cation consisting of four phenyl groups attached to stibonium. It derives from a hydride of a stibonium.


The molecule <smiles>c1ccc2nc3ncncc3nc2c1</smiles> <smiles>c1ccc2nc3ncncc3nc2c1</smiles> is benzo[g]pteridine. It is also related to or classified as mancude organic heterotricyclic parent , polycyclic heteroarene , benzopteridine , azaarene .


The molecule <smiles>CC/C=C\\CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (Z)-hex-3-enoic acid. It is a cis-3-enoyl-CoA, a medium-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a cis-hex-3-enoic acid. It is a conjugate acid of a (Z)-hex-3-enoyl-CoA(4-).


The molecule <smiles>S1C(=C(N=C1)C)C(O)=O</smiles> <smiles>S1C(=C(N=C1)C)C(O)=O</smiles> is 4-Methyl-thiazole-5-carboxylic acid. It is also related to or classified as aromatic carboxylic acid , thiazoles .


The molecule <smiles>[205Po]</smiles> <smiles>[205Po]</smiles> is the radioactive isotope of polonium with relative atomic mass 204.981165 and half-life of 1.66 h. It is also related to or classified as polonium atom  .


The molecule <smiles>CC(C)CC(C)CC(C)CC=C</smiles> is an alkene that is 1-nonene substituted by methyl groups at positions 4, 6 and 8 respectively. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of a 1-nonene.


The molecule <smiles>C1=CC(=C(C=C1O)[O-])C2=COC3=C(C2=O)C=CC(=C3)O</smiles> is a flavonoid oxoanion obtained by deprotonation of the 7-hydroxy group of 2'-hydroxydaidzein. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an anti-inflammatory agent. It is a conjugate base of a 2'-hydroxydaidzein.


The molecule <smiles>CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)O)O</smiles> is a UDP-N-acetyl-mannosaminouronic acid in which the N-acetyl-mannosaminouronic acid fragment has D-configuration. It derives from a N-acetyl-D-mannosaminouronic acid. It is a conjugate acid of an UDP-N-acetyl-D-mannosaminouronate(3-).


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (13Z,16Z,19Z,22Z)-octacosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (13Z,16Z,19Z,22Z)-octacosatetraenoic acid.


The molecule <smiles>CNC1=CC=C(C=C1)O</smiles> is the phenol that is the N-methyl derivative of 4-aminophenol. It has a role as an allergen. It derives from a 4-aminophenol.


The molecule <smiles>ClC1=CC(=C(O)C=C1)C(OC)=O</smiles> <smiles>ClC1=CC(=C(O)C=C1)C(OC)=O</smiles> is Methyl 5-chloro-2-hydroxybenzoate. Its functional parent is salicylic acid . It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@@H]([C@H](OC([C@@H]3O)O)CO)O)O)O)O)O)O)O)O</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. It derives from a laminarabiose and a beta-D-Glcp-(1->6)-beta-D-Glcp.


The molecule <smiles>[H][C@@]1(CCCN1C)CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1</smiles> <smiles>[H][C@@]1(CCCN1C)CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1</smiles> is 2-[(2R)-1-Methylpyrrolidin-2-yl]ethanol in which the hydrogen of the hydroxy group is substituted by a 1-(4-chlorophenyl)-1-phenylethyl group (R configuration). An antihistamine with antimuscarinic and moderate sedative properties, it is used as its fumarate salt for the symptomatic relief of allergic conditions such as rhinitis, urticaria, conjunctivitis and in pruritic (severe itching) skin conditions. It has the role of H1-receptor antagonist . It has the role of muscarinic antagonist . It has the role of anti-allergic agent . It has the role of antipruritic drug . It is also related to or classified as N-alkylpyrrolidine , monochlorobenzenes .


The molecule <smiles>CC(=CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])[O-])O)O)C</smiles> is a ribonucleoside triphosphate oxoanion obtained by deprotonation of the three diphosphate OH groups of N(6)-(dimethylallyl)adenosine 5'-diphosphate. It is a conjugate base of a N(6)-(dimethylallyl)adenosine 5'-diphosphate.


The molecule <smiles>CCC1(CC(=O)NC1=O)C</smiles> is a dicarboximide that is pyrrolidine-2,5-dione in which the hydrogens at position 3 are substituted by one methyl and one ethyl group. An antiepileptic, it is used in the treatment of absence seizures and may be used for myoclonic seizures, but is ineffective against tonic-clonic seizures. It has a role as an anticonvulsant and a calcium channel blocker. It is a pyrrolidinone and a dicarboximide.


The molecule <smiles>O=C(C1=C(O)C=C(OC)C(=C1)C=O)/C=C/C=C/C</smiles> <smiles>O=C(C1=C(O)C=C(OC)C(=C1)C=O)/C=C/C=C/C</smiles> is 5′-formyl-2′-hydroxyl-4′-methoxy-(E,E)-sorbophenone. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a triacyl-sn-glycerol in which the which the acyl groups at positions 1, 2 and 3 are specified as hexadecanoyl, (9Z)-hexadecenoyl and (9Z)-octadecenoyl respectively. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 50:2.


The molecule <smiles>Cl.S1[C@H](NCC1)C(OC)=O</smiles> <smiles>Cl.S1[C@H](NCC1)C(OC)=O</smiles> is Methyl 1,3-thiazolane-2-carboxylate hydrochloride. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>CC(=O)OC1=CC2=C(S1)CCN(C2)C(C3=CC=CC=C3F)C(=O)C4CC4</smiles> is a member of the class of thienopyridines that is 2-acetoxy-4,5,6,7-tetrahydrothieno[3,2-c]pyridine in which the amino hydrogen is replaced by a 2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl group. It is an acetate ester, a member of cyclopropanes, a ketone, a member of monofluorobenzenes, a tertiary amino compound and a thienopyridine.


The molecule <smiles>CC1=CC(=C2C(=C1)OC3=C(C2=O)C(=C(C=C3)O)C(=O)OC)O</smiles> is a member of the class of xanthones that is methyl 9H-xanthene-1-carboxylate substituted by hydroxy groups at positions 2 and 8, a methyl group at position 6 and an oxo group at position 9. It has been isolated from Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a member of xanthones, a carboxylic ester and a polyphenol.


The molecule <smiles>C1CNCCNCCNCCN1</smiles> <smiles>C1CNCCNCCNCCN1</smiles> is an azacycloalkane that is cyclododecane in which the carbon atoms at positions 1, 4, 7 and 10 are replaced by nitrogen atoms. It is also related to or classified as saturated organic heteromonocyclic parent , crown amine , azacycloalkane .


The molecule <smiles>C1=C(C2=C(N=CN=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C(=O)O</smiles> is an N-glycosylpyrrolopyrimidine that is tubercidin in which the hydrogen at position 5 of the pyrrolopyrimidine moiety has been replaced by a carboxy group. It is a nucleoside analogue and a N-glycosylpyrrolopyrimidine. It derives from a tubercidin.


The molecule <smiles>OC(=O)C=1N=CC=CC1C</smiles> <smiles>OC(=O)C=1N=CC=CC1C</smiles> is 3-Methylpicolinic acid. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (10Z,13Z,16Z,19Z,22Z,25Z)-3-oxooctacosahexaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and an ultra-long-chain fatty acyl-CoA(4-). It is a conjugate base of a (10Z,13Z,16Z,19Z,22Z,25Z)-3-oxooctacosahexaenoyl-CoA.


The molecule <smiles>CC1(OC[C@@H]2CC3=CC(=C(C(=C3[C@@H]([C@H]2CO1)C4=CC(=C(C(=C4)OC)O)OC)OC)O)OC)C</smiles> is a lignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, an organic heterotricyclic compound, an oxacycle, a dimethoxybenzene and a member of phenols.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)CO)OC)NC(=O)C)CO)O)O</smiles> is a methyl glycoside that is N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-alpha-D-galactosamine in which the anomeric hydroxy group is replaced by methoxy. It is a methyl glycoside and a disaccharide derivative.


The molecule <smiles>[Ho+3]</smiles> <smiles>[Ho+3]</smiles> is holmium(3+). It is also related to or classified as monoatomic trication  . It is also related to or classified as holmium molecular entity .


The molecule <smiles>COC1=CC(=C2C(=C1)OC3=C(C2=O)C(=C(C=C3)O)OC)O</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 2 and 8 and methoxy groups at positions 1 and 6. It has a role as a plant metabolite. It is a member of xanthones, a polyphenol and an aromatic ether.


The molecule <smiles>O=C1O[C@H](CC=CC(=O)[C@H](O)[C@H](CC=CC=2C1=C(O)C=C(OC)C2)O)C</smiles> <smiles>O=C1O[C@H](CC=CC(=O)[C@H](O)[C@H](CC=CC=2C1=C(O)C=C(OC)C2)O)C</smiles> is Cochliomycin E. It is also related to or classified as macrolide  . It is also related to or classified as resorcinols .


The molecule <smiles>C1=CC=C2C(=C1)N[C@@H]3C(=N2)C=CC=C3C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of (10aS)-10,10a-dihydrophenazine-1-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and an aromatic amino-acid anion. It is a conjugate base of a (10aS)-10,10a-dihydrophenazine-1-carboxylic acid.


The molecule <smiles>S1C2=C(N(C(=C2)C(O)=O)C)C=C1</smiles> <smiles>S1C2=C(N(C(=C2)C(O)=O)C)C=C1</smiles> is 4-Methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C1=CC=C(C=C1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is an amygdalin in which the stereocentre on the cyanohydrin function has R-configuration. It has a role as a plant metabolite, an apoptosis inducer and an antineoplastic agent. It derives from a (R)-mandelonitrile.


The molecule <smiles>CC(O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O</smiles> <smiles>CC(O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O</smiles> is A tricarboxylic acid that consists of 1,4,7,10-tetraazacyclododecane bearing three carboxymethyl substituents at positions 1, 4 and 7 as well as a 2-hydroxypropyl group at position 10. It is a conjugate acid of HP-DO3A(3-) . It is also related to or classified as tricarboxylic acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C</smiles> is 2-methyloctacosane. It has the role of animal metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>O[As](=O)(O)O</smiles> is an arsenic oxoacid comprising one oxo group and three hydroxy groups attached to a central arsenic atom. It has a role as an Escherichia coli metabolite. It is a conjugate acid of an arsenate(1-) and an arsenate ion.


The molecule <smiles>CN1C=NC2=C(C1=O)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=NC6=C5N=CNC6=O)COP(=O)(O)O[C@@H]7[C@H](O[C@H]([C@@H]7O)N8C=NC9=C8N=C(NC9=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)CO)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=O)O)OP(=O)(O)O)O</smiles> is a tRNA oligonucleotide comprised of a sequence of adenosine, guanosine, inosine, 1-methylinosine and uridine residues connected by 3'->5' phosphodiester linkages and with a phosphoric residue at the 3'-terminus..


The molecule <smiles>O(C1=CC=2C(CC(N)C(O)=O)=CNC2C=C1)C</smiles> <smiles>O(C1=CC=2C(CC(N)C(O)=O)=CNC2C=C1)C</smiles> is 5-Methoxy-DL-tryptophan. Its functional parent is serotonin . It is also related to or classified as tryptamines .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@@H](O[C@H]([C@@H]([C@@H]4O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)O[C@@H]6[C@@H]([C@H]([C@@H](O[C@H]6OC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)C)O)O)C)NC(=O)C)CO)O)O)O)O)O</smiles> is an alpha-L-rhamnoside consisting of D-glucitol having an alpha-L-Rhap-(1->2)-[alpha-L-Rhap-(1->2)-alpha-D-Galp-(1->3)-beta-D-GlcpNAc-(1->4)]-alpha-L-Rhap-(1->2)-alpha-L-Rhap moiety attached at the 1-position and an alpha-L-Rhap residue at the 3-position. It derives from a D-glucitol.


The molecule <smiles>CC[C@H](C)/C=C/C1=CC2=C(C(=O)[C@@]3(C(=C(C(=O)O3)C(=O)[C@@H](C)[C@@H](C)O)C2=CO1)C)Cl</smiles> is an azaphilone that is 6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a chloro group at position 5, a 3-hydroxy-2-methylbutanoyl group at position 9, a methyl group at position 6a and a 3-methylpent-1-en-1yl group at position 3. Isolated from Chaetomium globosum, it exhibits natifungal activity against plant pathogenic fungi. It has a role as an antifungal agent and a Chaetomium metabolite. It is an azaphilone, a gamma-lactone, an organochlorine compound, an enone, a secondary alcohol, a beta-hydroxy ketone and an organic heterotricyclic compound.


The molecule <smiles>O=C1C=C(C=CC1=O)/C=C/C(O)=O</smiles> <smiles>O=C1C=C(C=CC1=O)/C=C/C(O)=O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which one of the olefinic hydrogens at position 3 has been replaced by a 3,4-dioxocyclohexa-1,5-dien-1-yl group. It has the role of plant metabolite . Its functional parent is acrylic acid . It is also related to or classified as 1,2-benzoquinones  . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylcholine 40:1 in which the acyl groups specified at positions 1 and 2 are hexadecanoyl and (15Z)-tetracosenoyl respectively. It derives from a hexadecanoic acid and a (15Z)-tetracosenoic acid.


The molecule <smiles>CC1=NC=C(C(=C1O)C[NH2+][C@@H](CCCCNC(=O)C)C(=O)[O-])COP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion that is the dianion of N(6)-acetyl-N(2)-(5'-phosphopyridoxyl)-L-alanine having anionic carboxy, hydroxy and phosphate groups with the secondary amino group and pyridine nitrogen protonated. It has a role as an epitope and an antigen. It is a conjugate base of a N(6)-acetyl-N(2)-(5'-phosphopyridoxyl)-L-lysine.


The molecule <smiles>O(C1=C(C(=C(O)C=C1C)C)C)C(=O)C</smiles> <smiles>O(C1=C(C(=C(O)C=C1C)C)C)C(=O)C</smiles> is 4-Hydroxy-2,3,6-trimethylphenyl acetate. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>C1C[C@H]([NH2+]C1)C(=O)O</smiles> is an optically active form of prolinium having L-configuration. It has a role as a human metabolite. It is a conjugate acid of a L-proline. It is an enantiomer of a D-prolinium.


The molecule <smiles>CCCCCC/C=C\\CCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is an (R)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,11Z)-3-hydroxyoctadecenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (3R,11Z)-3-hydroxyoctadecenoyl-CoA.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphate in which the 1-acyl group is specified as stearoyl (octadecanoyl). It is a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphate and a phosphatidic acid 38:4. It derives from an octadecanoic acid. It is a conjugate acid of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphate(2-).


The molecule <smiles>C[C@H]1[C@H]2CC[C@H]3[C@]([C@@H]2C(=O)C=C1C=C)([C@H]([C@H]([C@H](C3(C)C)O)O)O)C</smiles> is a phytocassane that is (+)-phytocassane C which has been substituted with an additional hydroxy group at the 2alpha position. It is a triol and a phytocassane.


The molecule <smiles>OC(=O)C=1C=C(C#CCCCC)C=NC1</smiles> <smiles>OC(=O)C=1C=C(C#CCCCC)C=NC1</smiles> is 5-Hex-1-ynylnicotinic acid. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>S(OC=1C=C2OC(=C(OC)C(=O)C2=C(O)C1OC)C3=CC(O)=C(O)C=C3)(O)(=O)=O</smiles> <smiles>S(OC=1C=C2OC(=C(OC)C(=O)C2=C(O)C1OC)C3=CC(O)=C(O)C=C3)(O)(=O)=O</smiles> is Axillarin 7-sulfate. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


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


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N1CCC[C@H]1C(=O)O)N</smiles> is a tetrapeptide composed of an L-alanyl, two L-asparagyl units, and an L-proline joined by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-asparagine and a L-proline.


The molecule <smiles>CC(C[C@H]1[C@@H](CC2=CNC3=CC=CC1=C23)NC)C=O</smiles> is an ergot alkaloid that is 1,3,4,5-tetrahydrobenzo[cd]indole which is substituted at position 4 by a methylamino group and at position 5 by a 2-methyl-3-oxopropyl group (the 4R,5R diastereoisomer). It is an ergot alkaloid, an organic heterotricyclic compound and an aldehyde. It is a conjugate base of a dihydrochanoclavine-I aldehyde(1+).


The molecule <smiles>[211Po]</smiles> <smiles>[211Po]</smiles> is the radioactive isotope of polonium with relative atomic mass 210.986637 and half-life of 0.516 s. It is also related to or classified as polonium atom  .


The molecule <smiles>C([C@H]([C@H]1[C@H]([C@@H]([C@H](O1)O)O)O)O)O</smiles> is a D-idofuranose in which the carbon bearing the anomeric hydroxy group has alpha configuration at the anomeric centre. It is an enantiomer of an alpha-L-idofuranose.


The molecule <smiles>COC1=CC=CC=C1OC[C@H](COC(=O)N)O</smiles> is a 2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate that has R configuration. Both (R)- and (S)-methocarbamol have muscle relaxant properties, with the (R)-enantiomer being more active than the (S)-enantiomer. It has a role as a muscle relaxant. It is an enantiomer of a (S)-methocarbamol.


The molecule <smiles>O=C1NC(=CC(=C1C#N)C)C</smiles> <smiles>O=C1NC(=CC(=C1C#N)C)C</smiles> is 2-Hydroxy-4,6-dimethylnicotinonitrile. It is also related to or classified as nitrile  . It is also related to or classified as pyridines .


The molecule <smiles>CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC=C(C=C4)O)O)O)O)C)O[C@@H](CC2=O)C5=C(C=CC(=C5)O)O)O</smiles> is a flavanone glycoside that is (2S)-flavanone substituted by hydroxy groups at positions 5, 2' and 5', methyl groups at positions 6 and 8 and a (6''-O-p-hydroxybenzoyl)-beta-D-glucopyranosyloxy residue at position 7. Isolated from the leaves of Myrcia multiflora, it exhibits inhibitory activity against aldose reductase. It has a role as an EC 1.1.1.21 (aldehyde reductase) inhibitor and a plant metabolite. It is a beta-D-glucoside, a flavanone glycoside, a monosaccharide derivative, a trihydroxyflavanone and a 4-hydroxybenzoate ester.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/C[C@H](/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O)/C)/C)C</smiles> is a triterpenoid that is squalene substituted at position 12 by a hydroxy group (the R-enantiomer). It has a role as a bacterial metabolite. It is a triterpenoid and a secondary alcohol. It derives from a hydride of a squalene.


The molecule <smiles>[213Po]</smiles> <smiles>[213Po]</smiles> is the radioactive isotope of polonium with relative atomic mass 212.9928425 and half-life of 4.2 mus. It is also related to or classified as polonium atom  .


The molecule <smiles>CCCCCCCCCCCCC[C@@H]1C[C@H](C[C@]2(O1)CC[C@@]3(O2)C=CC(=O)C[C@@H]3O)O</smiles> is an oxaspiro compound that is 1,7-dioxadispiro[5.1.5.2]pentadec-9-en-11-one substituted by hydroxy groups at positions 4 and 13 and a tridecyl group at position 2 (the (2R,4R,6S,8R,13S stereoisomer). It is isolated from the leaves of Amomum aculeatum and exhibits toxicity against some cancer cell lines like human lung carcinoma, hormone-dependent lung carcinoma and human breast carcinoma. It has a role as a metabolite and an antineoplastic agent. It is an oxaspiro compound, an organic heterotricyclic compound, an enone and a spiroketal.


The molecule <smiles>[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](NC(=O)c1cnc(C)cc1O)c1ccc(O)cc1)C(O)=O</smiles> <smiles>[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](NC(=O)c1cnc(C)cc1O)c1ccc(O)cc1)C(O)=O</smiles> is A third-generation cephalosporin antibiotic with [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl and (R)-2-{[(4-hydroxy-6-methylpyridin-3-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has a broad spectrum of antibacterial activity. It has the role of antibacterial drug . It is a conjugate acid of cefpiramide(1-) . It is also related to or classified as cephalosporin  . It is also related to or classified as carboxylic acid  .


The molecule <smiles>C/C(=C/COC)/C=C/[C@@H]1[C@]2(CCCC([C@@H]2[C@H]([C@@H]([C@@]1(C)O)O)O)(C)C)C</smiles> is a labdane diterpenoid with formula C21H36O4, originally isolated from the seeds of Oryza sativa. It has a role as a plant metabolite. It is a labdane diterpenoid, an ether, a triol, a secondary alcohol, a tertiary alcohol and an olefinic compound.


The molecule <smiles>C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(C[C@H]([C@@H](C6)O)O)C)O)C)C)OC1</smiles> is an oxaspiro compound that is (25R)-5alpha-spirostan substituted by hydroxy groups at positions 2, 3 and 6 (the 2alpha,3beta,6beta stereoisomer). It has a role as a metabolite and an antineoplastic agent. It is an organic heterohexacyclic compound, a 3beta-hydroxy steroid, a 2alpha-hydroxy steroid and an oxaspiro compound. It derives from a hydride of a (25R)-5alpha-spirostan.


The molecule <smiles>S1C(C=2NC(=O)C(=C(C2)C(F)(F)F)C#N)=CC=C1</smiles> <smiles>S1C(C=2NC(=O)C(=C(C2)C(F)(F)F)C#N)=CC=C1</smiles> is 2-Hydroxy-6-(2-thienyl)-4-(trifluoromethyl)nicotinonitrile. It is also related to or classified as nitrile  . It is also related to or classified as pyridines .


The molecule <smiles>O=C(O)CC(N=C(O)C(NC(=O)C=1N=C2C=CC=CC2=CC1)C(C)C)C(=O)COC=3C(F)=CC=CC3F</smiles> <smiles>O=C(O)CC(N=C(O)C(NC(=O)C=1N=C2C=CC=CC2=CC1)C(C)C)C(=O)COC=3C(F)=CC=CC3F</smiles> is Q-VD-OPh. It has the role of protease inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>CN(C)CCC1=CNC2=C1C=C(C=C2)OC</smiles> is a tryptamine alkaloid that is N,N-dimethyltryptamine substituted by a methoxy group at position 5. It has a role as a hallucinogen and a plant metabolite. It is a tryptamine alkaloid, an aromatic ether and a tertiary amino compound. It derives from a bufotenin.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> is an amino disaccharide consisting of alpha-D-mannopyranose and 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It is a member of acetamides, an amino disaccharide and a glycosylglucose derivative. It derives from an alpha-D-mannose and a N-acetyl-alpha-D-glucosamine.


The molecule <smiles>O=C(OC1=CC=C(C=C1)CO[N+](=O)[O-])C=2C=CC=CC2OC(=O)C</smiles> <smiles>O=C(OC1=CC=C(C=C1)CO[N+](=O)[O-])C=2C=CC=CC2OC(=O)C</smiles> is NCX-4040. It has the role of analgesic . It has the role of nitric oxide donor . It is also related to or classified as organic molecular entity .


The molecule <smiles>C1C(=CC(=O)O1)N(CC2=CN=C(C=C2)Cl)CC(F)F</smiles> is a tertiary amino compound that is ammonia in which the nitrogens have been replaced by (6-chloropyridin-3-yl)methyl, 2,2-difluoroethyl, and 5-oxo-2,5-dihydrofuran-3-yl groups, respectively. A nicotinic acetylcholine receptor (AChR) agonist, it is used as an insecticide to control sucking pests in a variety of crops. It has a role as a nicotinic acetylcholine receptor agonist and an insecticide. It is a butenolide, a monochloropyridine, an organofluorine insecticide, an enamine and a tertiary amino compound.


The molecule <smiles>CC1C(OC(O1)C)C</smiles> is a dioxolane that is 1,3-dioxolane substituted by methyl groups at positions 2, 4 and 5 respectively. It has a role as a metabolite.


The molecule <smiles>OCCC1=CC=C(C=C1)C#N</smiles> <smiles>OCCC1=CC=C(C=C1)C#N</smiles> is 4-(2-Hydroxyethyl)benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as benzenes .


The molecule <smiles>C1=C(C=C(C(=C1O)[O-])Br)C(=O)O</smiles> is a dihydroxybenzoate that is the conjugate base of 3-bromo-4,5-dihydroxybenzoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-bromo-4,5-dihydroxybenzoic acid.


The molecule <smiles>C1=CC(=CC=C1CCC2=CC(=CC(=C2)O)O)O</smiles> is a stilbenol that is 1,1'-ethane-1,2-diyldibenzene with hydroxy groups at positions 1, 3 and 4'. It has a role as a xenobiotic metabolite and a plant metabolite.


The molecule <smiles>Nc1cc(N)nc(N)n1</smiles> <smiles>Nc1cc(N)nc(N)n1</smiles> is an aminopyrimidine in which a pyrimidine core carries amino substituents at positions 2, 4 and 6. It is also related to or classified as aminopyrimidine .


The molecule <smiles>N1(CC2=CC=C(C=C2)C#N)C=CN=C1</smiles> <smiles>N1(CC2=CC=C(C=C2)C#N)C=CN=C1</smiles> is 4-(1H-imidazol-1-ylmethyl)benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as benzenes .


The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(O1)[O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of cyclic di-AMP; major species at pH 7.3. It is a conjugate base of a cyclic di-AMP.


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NC(CCCCNC(=O)C3=CC=C(O3)[N+](=O)[O-])C(=O)N</smiles> is a polyether that consists of a poly(ethylene glycol) chain with an indol-3-yl-butanamido group at one end and a multifunctionalised alkyl group, in turn containing nitrofuran and amido moieties, at the other. It is a C-nitro compound, a member of furans, a member of indoles, a polyether and a monocarboxylic acid amide.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C)C</smiles> is 2-methylhexacosane. It has the role of animal metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>COC(=O)C(C1CCCCN1)C2=CC=CC=C2</smiles> is a amino acid ester that is methyl phenylacetate in which one of the hydrogens alpha to the carbonyl group is replaced by a piperidin-2-yl group. It is a member of piperidines, a methyl ester and a beta-amino acid ester.


The molecule <smiles>CC(/C=C\\CC1C(CCC1=O)CC(=O)[O-])OS(=O)(=O)[O-]</smiles> is a 5-oxo monocarboxylic acid anion obtained by deprotonation of the carboxy and sulfate groups of 11-sulfojasmonic acid. Major species at pH 7.3 It is a 5-oxo monocarboxylic acid anion and an organosulfate oxoanion.


The molecule <smiles>FC1=CC2=C(NC(=CC2=O)C)C=C1</smiles> <smiles>FC1=CC2=C(NC(=CC2=O)C)C=C1</smiles> is 6-Fluoro-2-methylquinolin-4-ol.  It is also related to or classified as organofluorine compound  . It is also related to or classified as quinolone .


The molecule <smiles>CCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a C19 straight-chain fatty acid of plant or bacterial origin. An intermediate in the biodegradation of n-icosane, it has been shown to inhibit cancer growth. It has a role as a fungal metabolite. It is a straight-chain saturated fatty acid and a long-chain fatty acid. It is a conjugate acid of a nonadecanoate.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H](CO)[C@H]([C@H]([C@@H](CO)O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O</smiles> is a glycosyl alditol that is D-galactitol in which the hydroxy groups at positions 2 and 3 have been converted into the corresponding alpha-L-fucopyranosyl and alpha-D-galactopyranosyl derivatives, respectively.


The molecule <smiles>[H]C(=C([H])C(OC)=C1C(=O)C=C(OC)C1=O)C=2C=CC=CC2</smiles> <smiles>[H]C(=C([H])C(OC)=C1C(=O)C=C(OC)C1=O)C=2C=CC=CC2</smiles> is methyllucidone. It has the role of antioxidant . It is also related to or classified as chalcones  .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)CO)O)O)O)O</smiles> is dianion of sucrose 6(F)-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a sucrose 6(F)-phosphate.


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is an N-acetylmannosamine having pyranose form and alpha-D-configuration. It is also related to or classified as N-acetyl-D-mannosamine  .


The molecule <smiles>SC=1NC(=O)N=CC1F</smiles> <smiles>SC=1NC(=O)N=CC1F</smiles> is 5-Fluoro-4-thioxo-1,2,3,4-tetrahydropyrimidin-2-one. It is also related to or classified as organohalogen compound  . It is also related to or classified as pyrimidines .


The molecule <smiles>C1C2C(C=CC1(CC(O2)C(=O)[O-])C(=O)[O-])O</smiles> is transition state of the chorismate mutase catalyzed Claisen rearrangement of chorismate to prephenate. It is a conjugate base of an 8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid.


The molecule <smiles>O=C(O)CCC1N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C2N=C(O)CC2)CC=3C=CC=CC3)C(O)C)CC(=O)O)C(C)C)CC(=O)O)CSSCC(N=C1O)C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC4C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NCC(O)=NC(C(O)=NC(C(O)=NC(C(O)=NCC(O)=NC(C(O)=NC(C(O)=NC(C(O)=NCC(O)=NC(C(O)=NC(C(O)=NC5C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(=O)O)CCC(=N)O)CC6=CC=C(O)C=C6)CSSC5)CCCNC(=N)N)CCCCN)CCCCN)CCSC)CSSC4)CCCCN)CCCNC(=N)N)CC(=O)O)C(C)C)CC=7C=CC=CC7)CC(C)C)CC(=O)O)CCCCN)C(C)C)CO)CC8=CNC=9C=CC=CC98)CO)C(C)C)CO)CCCCN</smiles> <smiles>O=C(O)CCC1N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C2N=C(O)CC2)CC=3C=CC=CC3)C(O)C)CC(=O)O)C(C)C)CC(=O)O)CSSCC(N=C1O)C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC4C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NCC(O)=NC(C(O)=NC(C(O)=NC(C(O)=NCC(O)=NC(C(O)=NC(C(O)=NC(C(O)=NCC(O)=NC(C(O)=NC(C(O)=NC5C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(=O)O)CCC(=N)O)CC6=CC=C(O)C=C6)CSSC5)CCCNC(=N)N)CCCCN)CCCCN)CCSC)CSSC4)CCCCN)CCCNC(=N)N)CC(=O)O)C(C)C)CC=7C=CC=CC7)CC(C)C)CC(=O)O)CCCCN)C(C)C)CO)CC8=CNC=9C=CC=CC98)CO)C(C)C)CO)CCCCN</smiles> is iberiotoxin. It has the role of toxin . It is also related to or classified as organic molecular entity .


The molecule <smiles>C(CCC(=O)[O-])CC(=O)C(=O)[O-]</smiles> is an oxo dicarboxylate obtained by deprotonation of both carboxy groups of 2-oxopimelic acid; major structure at pH 7.3. It derives from a pimelate(2-). It is a conjugate base of a 2-oxopimelic acid.


The molecule <smiles>CC1=C(C=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F.CC1=C(C=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F.O</smiles> is a hydrate that is the hemihydrate form of canagliflozin. Used for treatment of type II diabetes via inhibition of sodium-glucose transport protein subtype 2. It has a role as a hypoglycemic agent and a sodium-glucose transport protein subtype 2 inhibitor. It contains a canagliflozin.


The molecule <smiles>C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)C1=CC=CC(=C1)CNC(=O)[C@H](CC2=CNC3=CC=CC=C32)NCCNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CCN)O</smiles> is an oligopeptide composed of the tripeptide unit beta-alanyl-L-leucyl-L-alanyl which is connected via an aminoethyl spacer to the amino terminus of the pseudopeptide fragment N-{3-[(L-tryptophylamino)methyl]benzoyl}-L-leucyl-L-threonyl-L-valine. It has a role as a peptidomimetic.


The molecule <smiles>CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@H](C[C@H]1NC(N)=N)C(O)=O</smiles> <smiles>CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@H](C[C@H]1NC(N)=N)C(O)=O</smiles> is A member of the class of guanidines that is used (as its trihydrate) for the treatment of acute uncomplicated influenza in patients 18 years and older who have been symptomatic for no more than two days. It has the role of antiviral drug . It has the role of EC 3.2.1.18 (exo-alpha-sialidase) inhibitor . It is also related to or classified as acetamides , cyclopentanols , guanidines , 3-hydroxy monocarboxylic acid .


The molecule <smiles>[O-]C(=O)CC(=O)\C=C(\Br)C([O-])=O</smiles> <smiles>[O-]C(=O)CC(=O)\C=C(\Br)C([O-])=O</smiles> is 2-bromomaleylacetate. Its functional parent is maleylacetate . Its functional parent is hex-2-enedioate . It is also related to or classified as oxo dicarboxylate , bromocarboxylic acid anion .


The molecule <smiles>[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC</smiles> <smiles>[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC</smiles> is the 6-O-methyl ether of erythromycin A, clarithromycin is a macrolide antibiotic used in the treatment of respiratory-tract, skin and soft-tissue infections. It is also used to eradicate Helicobacter pylori in the treatment of peptic ulcer disease. It prevents bacteria from growing by interfering with their protein synthesis. It has the role of xenobiotic . It has the role of antibacterial drug . It has the role of protein synthesis inhibitor . It has the role of environmental contaminant . It is also related to or classified as macrolide antibiotic .


The molecule <smiles>C1=C(C=CC(=C1)CNC(N(C2CC[NH+](CC2)C)CC3=CC=C(C=C3)F)=O)OCC(C)C</smiles> <smiles>C1=C(C=CC(=C1)CNC(N(C2CC[NH+](CC2)C)CC3=CC=C(C=C3)F)=O)OCC(C)C</smiles> is A piperidinium ion obtained by protonation of the piperidine nitrogen of pimavanserin. It is a conjugate acid of pimavanserin . It is also related to or classified as piperidinium ion .


The molecule <smiles>C1=CC2=C(C=C1OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)NC=C2C(=O)O</smiles> is an indolyl carbohydrate that is 6-hydroxyindole-3-carboxylic acid in which the hydroxy group is substituted by a D-glucosyl residue. It has a role as a metabolite. It is an indolyl carbohydrate and a D-glucoside. It derives from an indole-3-carboxylic acid.


The molecule <smiles>C(CCCCCC(=O)OC[C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)CCCCC(=O)OC[C@@H]([C@@H]2C(=C(C(=O)O2)O)O)O</smiles> is a diester and a member of dicarboxylic acids and O-substituted derivatives. It has a role as a bolaamphiphile. It derives from a L-ascorbic acid and a dodecanedioic acid.


The molecule <smiles>S(O)(=O)(=O)C=1C=2OC(=C(O[C@@H]3OC([C@@H](O)[C@H](O)C3O)CO)C(=O)C2C(O)=CC1O)C4=CC=CC=C4</smiles> <smiles>S(O)(=O)(=O)C=1C=2OC(=C(O[C@@H]3OC([C@@H](O)[C@H](O)C3O)CO)C(=O)C2C(O)=CC1O)C4=CC=CC=C4</smiles> is 3,5,7-Trihydroxyflavone 3-glucoside-8-sulfate. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>COC1=CC(=C(C=C1)C2CC3=C(C=C(C=C3)O)OC2)O</smiles> is a member of the class of hydroxyisoflavans that is isoflavan substituted by hydroxy groups at positions 7 and 2' and a methoxy group at position 4'. Isolated from Glycyrrhiza uralensis, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent, a plant metabolite and a phytoalexin. It is an aromatic ether, a member of hydroxyisoflavans and a methoxyisoflavan.


The molecule <smiles>FC(F)(F)C1=C(C(F)=NC=C1)C(O)=O</smiles> <smiles>FC(F)(F)C1=C(C(F)=NC=C1)C(O)=O</smiles> is 2-Fluoro-4-(trifluoromethyl)pyridine-3-carboxylic acid. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>C(CS)C(=O)O</smiles> is a mercaptopropanoic acid that is propanoic acid carrying a sulfanyl group at position 3. It has a role as an algal metabolite. It is a conjugate acid of a 3-mercaptopropionate.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> is a glycosylrhamnose consisting of alpha-L-rhamnose having an alpha-D-glucosyl residue attached at the 3-position. It has a role as an epitope.


The molecule <smiles>C[C@H](CC(=O)CC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)NC(=O)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)NC(=O)C)C)C</smiles> is a triterpenoid saponin isolated from the sponge Melophlus sarasinorum and has been shown to exhibit antimicrobial activity. It has a role as an antimicrobial agent and a marine metabolite. It is an amino pentasaccharide, a triterpenoid saponin and a tetracyclic triterpenoid.