The molecule <smiles>CCCc1ccccc1</smiles> <smiles>CCCc1ccccc1</smiles> is an alkylbenzene that is benzene having one of its aromatic hydrogens substituted by a propyl group. It is also related to or classified as alkylbenzene  .


The molecule <smiles>C1=CC=C2C(=C1)C=CC3=C2C=C(C(=N)O3)C(=S)N</smiles> <smiles>C1=CC=C2C(=C1)C=CC3=C2C=C(C(=N)O3)C(=S)N</smiles> is 3-imino-2-benzo[f][1]benzopyrancarbothioamide. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C(CC(=O)O)/C=C/C(=O)O</smiles> is a hexenedioic acid where the C=C double bond is located at the 2-position. It is a conjugate acid of a hex-2-enedioate.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)NC(=O)C)O</smiles> is alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the anomeric configuration at the reducing-end GlcNAc residue is beta. It has a role as an epitope.


The molecule <smiles>C1=CC=C(C(=C1)CC(C(=O)O)N)F</smiles> is a phenylalanine derivative in which the hydrogen at position 2 on the benzene ring is replaced by a fluoro group. It is a phenylalanine derivative, a non-proteinogenic alpha-amino acid and a member of monofluorobenzenes.


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](OC([C@@H]([C@H]4O)O)O)CO)CO)CO)O)O)O)O</smiles> is a tetrasaccharide consisting of three beta-D-galactopyranosyl residues and a D-glucopyranosyl residue joined in sequence by three (1->4) glycosidic bonds. It derives from a beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp and a beta-(1->4)-galactotriose.


The molecule <smiles>C1CCC2=C(C1)C3=C(S2)N=C(N=C3SCC(=O)NCC4=CC=CO4)C5CC5</smiles> <smiles>C1CCC2=C(C1)C3=C(S2)N=C(N=C3SCC(=O)NCC4=CC=CO4)C5CC5</smiles> is 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)thio]-N-(2-furanylmethyl)acetamide. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>O(P(O)(=O)O)C[C@H]1O[C@@H](N2C=C(CCCC(CO)O)C(NC2=O)=O)C[C@@H]1O</smiles> <smiles>O(P(O)(=O)O)C[C@H]1O[C@@H](N2C=C(CCCC(CO)O)C(NC2=O)=O)C[C@@H]1O</smiles> is A pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having 5-(4,5-dihydroxypentyl)uracil as the nucleobase. It has the role of Mycoplasma genitalium metabolite . Its functional parent is dUMP . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside 5'-monophosphate .


The molecule <smiles>C[C@@H]1CC=CCCNC(=O)[C@@H](COC1=O)C2=CC=CC=C2</smiles> <smiles>C[C@@H]1CC=CCCNC(=O)[C@@H](COC1=O)C2=CC=CC=C2</smiles> is LSM-36771. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OP(=O)(O)OP(=O)(O)[O-]</smiles> is a monovalent inorganic anion obtained by deprotonation of one of the phosphate OH groups in diphosphoric acid. It is a diphosphate ion and a monovalent inorganic anion. It is a conjugate base of a diphosphoric acid. It is a conjugate acid of a diphosphate(2-).


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=O)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=O)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1CO)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)O</smiles> is a single-stranded DNA oligonucleotide consisting of five deoxyguanosine, six deoxycytidine, two deoxyadenosine and six thymidine residues connected by 3'->5' phosphodiester linkages in the sequence T-C-G-A-G-C-T-G-C-C-T-T-C-A-G-T-C-G-T. When part of a longer DNA sequence it can exist in a hairpin structure, with hydrogen bonding linking the six complementary base pairs C(2)-G(18), G(3)-C(17), A(4)-T(15), C(6)-G(15), T(6)-A(14) and G(8)-C(13). It has a role as an epitope.


The molecule <smiles>C[C@@]12C[C@H]([C@H](C([C@H]1CC3=C(O2)C(=CC(=C3)/C=C/C4=CC(=C5CC(C(OC5=C4)(C)C)O)O)OC)(C)C)O)O</smiles> is a stilbenoid isolated from Macaranga alnifolia and has been shwon to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of chromanes, an organic heterotricyclic compound, a stilbenoid and a member of phenols.


The molecule <smiles>C1=CC=C(C=C1)N=NC2=CC(=CC=C2)S(=O)(=O)O</smiles> is azobenzene derivative carrying a single sulfonate substituent at the meta-position. It is a member of azobenzenes and an arenesulfonic acid. It is a conjugate acid of a m-azobenzenesulfonate.


The molecule <smiles>C[C@@H](C(=O)[O-])NC(=O)[C@@H](C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)CO)O</smiles> is the carbohydrate acid derivative anion formed by loss of a proton from the carboxy group of N-acetyl-D-muramoyl-L-alanine; principal microspecies at pH 7.3. It is a hydroxy monocarboxylic acid anion and a carbohydrate acid derivative anion. It is a conjugate base of a N-acetyl-D-muramoyl-L-alanine.


The molecule <smiles>CCCCCCCCCCCCC/C=C\\C(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylcholine 34:2 in which the 1- and 2-acyl groups are specified as (2Z)-hexadecenoyl and (9Z)-octadecenoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid.


The molecule <smiles>CC(=O)NCC(O)C1=CC=C(O)C=C1</smiles> <smiles>CC(=O)NCC(O)C1=CC=C(O)C=C1</smiles> is A member of the class of tyramines that is octopamine in which one of the amino hydrogens is replaced by an acetyl group. It is a metabolite of octopamine which is found in the brains of ants and fruit flies. It has the role of animal metabolite . Its functional parent is octopamine . It is also related to or classified as acetamides , tyramines .


The molecule <smiles>CC1(CCCCC1)C(=O)NC2=C(C(=C(C=C2)O)Cl)Cl</smiles> is an aromatic amide resulting from the formal condensation of the carboxy group of 1-methylcyclohexanecarboxylic acid with the amino group of 4-amino-2,3-dichlorophenol. It has a role as an EC 1.14.13.72 (methylsterol monooxygenase) inhibitor, a sterol biosynthesis inhibitor and an antifungal agrochemical. It is a monocarboxylic acid amide, a member of phenols, an aromatic amide, a dichlorobenzene and an anilide fungicide.


The molecule <smiles>C1=CC(=CC=C1[C@H]2[C@@H](C3=C(O2)C=CC(=C3)/C=C/C4=CC(=CC(=C4)O)O)C5=CC(=CC(=C5)O)O)O</smiles> is a stilbenoid that is the (2R,3R)-trans-stereoisomer of delta-viniferin, obtained by cyclodimerisation of trans-resveratrol. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a trans-resveratrol. It is an enantiomer of a (2S,3S)-trans-delta-viniferin.


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


The molecule <smiles>CC1(C=CC2=C(O1)C=CC3=C2N[C@@]4([C@]3(C[C@@H]5N4C(=O)[C@@H]6CCCN6C5=O)O)C(C)(C)C=C)C</smiles> is an organic heterohexacyclic compound isolated from a mussel-derived Aspergillus species that is 3,6b,7,7a,10,11,12,12a,14a,15-decahydro-8H,13H-pyrano[2,3-g]pyrrolo[1'',2'':4',5']pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-8,13-dione which is substituted by two methyl groups at position 3, a hydroxy group at the 6b position, and a 2-methylbut-3-en-2-yl group at the 14a position (the 6bR, 7aS, 12aS, 14aS stereoisomer). It has a role as a mycotoxin. It is a dipeptide, an organic heterohexacyclic compound, a notoamide and an aminal.


The molecule <smiles>C1=C(C2=CC=CC=C2)CCN(CCCCC=3C=4C(=CC=C(C4)O)NC3)C1</smiles> <smiles>C1=C(C2=CC=CC=C2)CCN(CCCCC=3C=4C(=CC=C(C4)O)NC3)C1</smiles> is roxindole. It has the role of alpha-adrenergic antagonist . It has the role of serotonergic drug . It is also related to or classified as indoles .


The molecule <smiles>COc1cccc2c(OC)c3ccoc3nc12</smiles> <smiles>COc1cccc2c(OC)c3ccoc3nc12</smiles> is gamma-Fagarine. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , oxacycle .


The molecule <smiles>CC1=C(C(=O)N(N1)C2=CC(=C(C=C2Cl)S(=O)(=O)[O-])Cl)N=NC3=CC=C(C=C3)S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfo groups of 2,5-dichloro-4-{5-hydroxy-3-methyl-4-[(4-sulfophenyl)diazenyl]pyrazol-1-yl}benzene-1-sulfonic acid. It is a conjugate base of a lissamine fast yellow (acid form).


The molecule <smiles>C[C@]1([C@H]2CC[C@@H](C(=C)[C@@]2([C@H]([C@@H]([C@]1(C)O)OC(=O)C3=CC=CC=C3)OC(=O)C4=CN=CC=C4)C)O)/C=C/C5=CC(=O)OC5</smiles> is a diterpene alkaloid of group of neo-clerodanes isolated from the whole plants of Scutellaria barbata and has been shown to exhibit neoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a benzoate ester, a butenolide, a diterpene alkaloid and a pyridine alkaloid.


The molecule <smiles>OP(=O)=O</smiles> is a monovalent inorganic anion obtained by deprotonation of one of the two OH groups in phosphonic acid. It is a phosphorus oxoanion and a monovalent inorganic anion. It is a conjugate base of a phosphonic acid. It is a conjugate acid of a phosphonate(2-).


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@H]3[C@@H]([C@H](OC([C@@H]3NC(=O)C)O)CO)O)CO)O)CO)O)O</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->3) glycosidic bonds. It is a member of acetamides, an amino trisaccharide and a glucosamine oligosaccharide.


The molecule <smiles>N[C@@H](CCCNC(N)=N)C(=O)NCC(O)=O</smiles> <smiles>N[C@@H](CCCNC(N)=N)C(=O)NCC(O)=O</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-arginine with the amino group of glycine. Its functional parent is glycine . Its functional parent is L-arginine . It is also related to or classified as dipeptide  .


The molecule <smiles>CC(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C(=O)Nc1ccc(O)cc1</smiles> <smiles>CC(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C(=O)Nc1ccc(O)cc1</smiles> is A retinoid obtained by formal condensation of the carboxy group of all-trans retinoic acid and the anilino group of 4-hydroxyaniline. Synthetic retinoid agonist. Antiproliferative, antioxidant and anticancer agent with a long half-life in vivo. Apoptotic effects appear to be mediated by a mechanism distinct from that of 'classical' retinoids. It has the role of antioxidant . It has the role of antineoplastic agent . Its functional parent is all-trans-retinoic acid . It is also related to or classified as retinoid  . It is also related to or classified as monocarboxylic acid amide  .


The molecule <smiles>CN(C)CCC[N+]1(C2=CC=CC=C2SC3=C1C=C(C=C3)Cl)[O-]</smiles> <smiles>CN(C)CCC[N+]1(C2=CC=CC=C2SC3=C1C=C(C=C3)Cl)[O-]</smiles> is 3-(2-chloro-10-oxido-10-phenothiazin-10-iumyl)-N,N-dimethyl-1-propanamine. It is also related to or classified as tertiary amine oxide  . It is also related to or classified as phenothiazines .


The molecule <smiles>CCN1C2=CC=CC=C2C3=C(C1=O)C=C(S3)C(=O)NCC4=CC=CS4</smiles> <smiles>CCN1C2=CC=CC=C2C3=C(C1=O)C=C(S3)C(=O)NCC4=CC=CS4</smiles> is 5-ethyl-4-oxo-N-(thiophen-2-ylmethyl)-2-thieno[3,2-c]quinolinecarboxamide. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>CCCCS(=O)(=O)N[C@@H](CC1=CC=C(C=C1)OCCCCC2CCNCC2)C(=O)O</smiles> is a member of the class of piperidines that is L-tyrosine in which a hydrogen attached to the amino group is replaced by a butylsulfonyl group and in which the hydrogen attached to the phenolic hydroxy group is replaced by a 4-(piperidin-4-yl)butyl group. It has a role as a fibrin modulating drug, a platelet glycoprotein-IIb/IIIa receptor antagonist and an anticoagulant. It is a member of piperidines, a sulfonamide and a L-tyrosine derivative.


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)COP(=O)(O)O)O)O)O)O</smiles> is a disaccharide phosphate that is N-acetylbeta-D-glucosamine having a 6-O-phospho-beta-D-galactosyl residue attached at O-4. It is an amino disaccharide, a disaccharide phosphate and a glucosamine oligosaccharide.


The molecule <smiles>[O-][Mo](=O)(=O)O[Mo](=O)(=O)[O-]</smiles> is a divalent inorganic anion obtained by removal of both protons from dimolybdic acid. It is a molybdenum oxoanion and a divalent inorganic anion. It is a conjugate base of a hydrogen dimolybdate.


The molecule <smiles>COC1=CC=C(C[C@H](N)C(O)=O)C=C1O</smiles> <smiles>COC1=CC=C(C[C@H](N)C(O)=O)C=C1O</smiles> is an L-dopa in which the hydroxy group at position 4 is replaced by a methoxy group. It has the role of human metabolite . It has the role of rat metabolite . Its functional parent is L-dopa . It is also related to or classified as monomethoxybenzene , L-tyrosine derivative , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C(C(N([2H])[2H])([2H])[2H])(=O)O[2H]</smiles> <smiles>C(C(N([2H])[2H])([2H])[2H])(=O)O[2H]</smiles> is A deuterated compound that is is an isotopologue of glycine in which all five hydrogen atoms have been replaced by deuterium. It is also related to or classified as glycine  . It is also related to or classified as deuterated compound .


The molecule <smiles>CC1=C2C(=C(S1)N)C(=O)N(N=C2C(=O)OC)C3=CC=C(C=C3)OC</smiles> <smiles>CC1=C2C(=C(S1)N)C(=O)N(N=C2C(=O)OC)C3=CC=C(C=C3)OC</smiles> is 5-amino-3-(4-methoxyphenyl)-7-methyl-4-oxo-1-thieno[3,4-d]pyridazinecarboxylic acid methyl ester. It is also related to or classified as thiophenes , aromatic amine .


The molecule <smiles>C1=C(CCCC(CO)O)C(NC(N1)=O)=O</smiles> <smiles>C1=C(CCCC(CO)O)C(NC(N1)=O)=O</smiles> is A nucleobase analogue that is uracil substituted at position 5 by a 4,5-dihydroxypentyl group. It has the role of Mycoplasma genitalium metabolite . Its functional parent is uracil . It is also related to or classified as glycol  . It is also related to or classified as pyrimidone , nucleobase analogue .


The molecule <smiles>COC1=C(C=CC(=C1)CC(CO)O)O</smiles> <smiles>COC1=C(C=CC(=C1)CC(CO)O)O</smiles> is 3-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CC1=C2CCC3=C2C(=CC4=C3C5C(O5)C6=CC=CC=C64)C=C1</smiles> is an organic heterohexacyclic compound that is 3-methylcholanthrene which has undergone epoxidation by the formal 1,2-addition of an oxygen atom to the double bond at the 11-12 position. It has a role as a mutagen. It is an epoxide and an organic heterohexacyclic compound. It derives from a 3-methylcholanthrene.


The molecule <smiles>CC(=CCC/C(=C/CC1=C(C=CC(=C1O)O)[C@@H]2CC(=O)C3=C(O2)C=C4C(=C3O)CC(C(O4)(C)C)O)/C)C</smiles> is a hydroxyflavanone with a pyranochromane skeleton that is 3,4,7,8-tetrahydro-2H,6H-pyrano[3,2-g]chromen-6-one substituted by geminal methyl groups at position 2, hydroxy groups at positions 3 and 5 and a phenyl group at position 8 which in turn is substituted by a geranyl group at position 2 and hydroxy groups at positions 3 and 4. Isolated from Macaranga tanarius, it exhibits alleopathic effect. It has a role as an allelochemical and a plant metabolite. It is a hydroxyflavanone, a pyranochromane and an extended flavonoid.


The molecule <smiles>C1=CC(=CC=C1CNC(=O)CCCC(=O)NCC(=O)O)[N+](=O)[O-]</smiles> is a glycine derivative in which a glycine core carries an N-{5-[(4-nitrobenzyl)amino]-5-oxopentanoyl} substituent. It has a role as an epitope. It is a glycine derivative and a C-nitro compound. It derives from a glutaric acid.


The molecule <smiles>N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CS)C(O)=O</smiles> <smiles>N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CS)C(O)=O</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-cysteine. Its functional parent is L-cysteine . Its functional parent is L-tyrosine . It is also related to or classified as dipeptide  .


The molecule <smiles>CC1=NC=C(C=C1)C(=O)NN=CC2=CC=CC=N2</smiles> <smiles>CC1=NC=C(C=C1)C(=O)NN=CC2=CC=CC=N2</smiles> is 6-methyl-N-(2-pyridinylmethylideneamino)-3-pyridinecarboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>C1=CC=C(C=C1)C2=CC(=NO2)C(=O)NC3=CN=CC=C3</smiles> <smiles>C1=CC=C(C=C1)C2=CC(=NO2)C(=O)NC3=CN=CC=C3</smiles> is 5-phenyl-N-(3-pyridinyl)-3-isoxazolecarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>CCC1=CC=C(C=C1)C(=O)C2=CC=CS2</smiles> is a thiophene substituted at C-2 by a 4-ethylbenzoyl group. It has a role as an epitope. It is a member of thiophenes and an aromatic ketone.


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](COP(=O)([O-])[O-])C(=O)[O-])CO)O)O)O)O)O)O</smiles> is an organophosphate oxoanion obtained by removal of a total of three protons from the carboxy and phosphate groups of 2-O-[alpha-D-mannopyranosyl-(1->2)-alpha-D-glucopyranosyl]-3-O-phospho-D-glyceric acid; major species at pH 7.3. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 2-O-[alpha-D-mannopyranosyl-(1->2)-alpha-D-glucopyranosyl]-3-O-phospho-D-glyceric acid.


The molecule <smiles>C1CC=NC(C1)C(=O)[O-]</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 1-piperideine-6-carboxylic acid. It has a role as a human metabolite. It is a conjugate base of a 1-piperideine-6-carboxylic acid.


The molecule <smiles>O1C2=C(C(=O)C=C1C3=CC=CC=C3)C=C(OC)C=C2</smiles> <smiles>O1C2=C(C(=O)C=C1C3=CC=CC=C3)C=C(OC)C=C2</smiles> is 6-Methoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>N1C(=C(C(=O)NC1=O)O)O</smiles> <smiles>N1C(=C(C(=O)NC1=O)O)O</smiles> is A nucleobase analogue that is uracil substituted at positions 5 and 6 by hydroxy groups. It has the role of Mycoplasma genitalium metabolite . Its functional parent is uracil . It is also related to or classified as pyrimidone , hydroxypyrimidine , nucleobase analogue .


The molecule <smiles>Oc1cc(O)c(C([O-])=O)c(OC(=O)c2ccc(O)c(O)c2)c1</smiles> <smiles>Oc1cc(O)c(C([O-])=O)c(OC(=O)c2ccc(O)c(O)c2)c1</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoic acid. It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>CN(C)C(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4.Cl</smiles> is a hydrochloride obtained by combining loperamide with one equivalent of hydrochloric acid. Used for treatment of diarrhoea resulting from gastroenteritis or inflammatory bowel disease. It has a role as a mu-opioid receptor agonist, an antidiarrhoeal drug and an anticoronaviral agent. It contains a loperamide(1+).


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4N5C=NC6=C(N=CN=C65)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)O)N</smiles> is a (2'->5')-dinucleotide composed of two adenosine residues with a triphosphate group at the 5' terminus. It has a role as an antiviral agent and a bacterial metabolite. It is a conjugate acid of a 5'-triphosphoadenylyl-(2'->5')-adenosine(5-).


The molecule <smiles>CC=CC(=O)C</smiles> is an enone that is pent-2-ene in which the two methylene hydrogens have been replaced by an oxo group. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor, a human urinary metabolite, a biomarker, a plant metabolite and a mouse metabolite.


The molecule <smiles>CC(=O)N(CC(CN(C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)C)O)C2=C(C(=C(C(=C2I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I</smiles> is a dimeric, non-ionic, water-soluble, radiographic contrast agent, used particularly in coronary angiography. It has a role as a radioopaque medium.


The molecule <smiles>c1c[n-]cn1</smiles> <smiles>c1c[n-]cn1</smiles> is an organic nitrogen anion that is the conjugate base of 1H-imidazole. It is also related to or classified as organic nitrogen anion .


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


The molecule <smiles>CCC(=O)c1ccccc1</smiles> <smiles>CCC(=O)c1ccccc1</smiles> is an aromatic ketone in which the two substituents on the carbonyl C atom are phenyl and ethyl. It has the role of fragrance . It is also related to or classified as aromatic ketone .


The molecule <smiles>O[C@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O</smiles> <smiles>O[C@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O</smiles> is octaanion of 1D-myo-inositol 1,4,5,6-tetrakisphosphate arising from global deprotonation of the phosphate OH groups. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as inositol phosphate oxoanion .


The molecule <smiles>C/C=C/C=C/C=C/[C@H](C/C=C/CN)O</smiles> is an amino alcohol that is dodeca-2,6,8,10-tetraen-1-amine in which all four double bonds have trans configuration and in which the pro-S hydrogen at position 5 has been replaced by a hydroxy group. It is a primary allylic alcohol, a primary amino compound, an olefinic compound and an amino alcohol. It is a conjugate base of a (2E,5S,6E,8E,10E)-1-ammoniododeca-2,6,8,10-tetraen-5-ol.


The molecule <smiles>C(CC(=N)C(=O)O)CN=C(N)N</smiles> is a dehydroamino acid that is arginine in which the amino group has been oxidised to the corresponding imine. It has a role as a bacterial metabolite. It is a ketimine, a dehydroamino acid, a member of guanidines and an arginine derivative.


The molecule <smiles>CSCCCCCCC(C(=O)O)N</smiles> is a sulfur-containing amino acid consisting of 2-aminooctanoic acid having a methylthio substituent at the 8-position. It is a sulfur-containing amino acid, a non-proteinogenic alpha-amino acid and a methyl sulfide. It is a tautomer of a tetrahomomethionine zwitterion.


The molecule <smiles>C[NH2+]C(CCC1=NC=C(N1)C[C@@H](C(=O)O)N)C(=O)O</smiles> is an ammonium ion that is a derivative of L-histidine having a 3-carboxy-3-(methylammonio)propyl group at the 2-position on the imidazole ring. It is a conjugate acid of a 2-[3-carboxylato-3-(methylammonio)propyl]-L-histidine dizwitterion.


The molecule <smiles>N[C@@H](CS)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O</smiles> <smiles>N[C@@H](CS)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-cysteine with the amino group of L-arginine. Its functional parent is L-arginine . Its functional parent is L-cysteine . It is also related to or classified as dipeptide  .


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


The molecule <smiles>C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2CC[C@](C)(C=C)O)(C)C</smiles> is a labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 14 and carries an R-hydroxy group at position 13. It has a role as an antineoplastic agent, a plant metabolite and an antibacterial agent. It is a labdane diterpenoid and a tertiary alcohol.


The molecule <smiles>CC(=CCCC(=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)C</smiles> is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 7-methyl-3-oxooct-6-enoic acid. It has a role as a mouse metabolite. It derives from a 7-methyl-3-oxooctanoic acid. It is a conjugate acid of a 7-methyl-3-oxooct-6-enoyl-CoA(4-).


The molecule <smiles>CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@]24CCC[C@@]3(CO[C@@H]4OC)C)O</smiles> is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is an abietane diterpenoid, a cyclic ether and a tetracyclic diterpenoid.


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


The molecule <smiles>C1(=CC=C2C(=C1C([O-])=O)N=CC(=C2)Cl)Cl</smiles> <smiles>C1(=CC=C2C(=C1C([O-])=O)N=CC(=C2)Cl)Cl</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of quinclorac. The major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CC1=C(C(=C(C=C1O)OC)O)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C</smiles> is a polyprenylhydroquinone in which the polyprenyl substituent is octaprenyl at C-3; methoxy and methyl groups are also present at C-5 and C-2 respectively. It is a polyprenylhydroquinone and a member of hydroquinones.


The molecule <smiles>CC12CCC(=O)C=C1CCC3C2(C(CC4(C3CCC4(C)O)C)O)F</smiles> <smiles>CC12CCC(=O)C=C1CCC3C2(C(CC4(C3CCC4(C)O)C)O)F</smiles> is 9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC</smiles> is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by myristic (tetradecanoic) acid. It is a triglyceride and a tetradecanoate ester.


The molecule <smiles>CC(=O)OC1=C(C=C(C=C1)/C=C/C=O)OC</smiles> is a member of the class of cinnamaldehydes that is cinnamaldehyde substituted by an acetoxy group at position 4 and a methoxy group at position 3 respectively. It is a member of cinnamaldehydes, a monomethoxybenzene and a member of phenyl acetates. It derives from an (E)-cinnamaldehyde.


The molecule <smiles>C[C@H]1CC[C@]2([C@H]([C@]1(C)CC3=C(C(=CC(=O)C3=O)NCCC(=O)O)O)CCCC2=C)C</smiles> is a sesquiterpenoid isolated from the marine sponge Dactylospongia elegans. It has a role as a marine metabolite and an animal metabolite. It is a sesquiterpenoid, an enol, a monocarboxylic acid, a beta-amino acid and a member of monohydroxy-1,4-benzoquinones.


The molecule <smiles>COC1=CC2C(C(=O)C=C(O2)C3=CC(=C(C=C3)O)O)C(=C1[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> is a flavone C-glycoside that is isoorientin in which the hydroxy group at position 7 is replaced by a methoxy group. It is a flavone C-glycoside, a trihydroxyflavone and a monomethoxyflavone. It derives from an isoorientin.


The molecule <smiles>CCC1=CC=C(C=C1)C2C(=C(OC3=NNC(=C23)CC(=O)OC)N)C#N</smiles> <smiles>CCC1=CC=C(C=C1)C2C(=C(OC3=NNC(=C23)CC(=O)OC)N)C#N</smiles> is 2-[6-amino-5-cyano-4-(4-ethylphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetic acid methyl ester. It is also related to or classified as pyranopyrazole , benzenes .


The molecule <smiles>CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O</smiles> <smiles>CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O</smiles> is 17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol. It has the role of estrogen . It is also related to or classified as steroid  .


The molecule <smiles>C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N</smiles> is a NADP. It has a role as a fundamental metabolite. It is a conjugate base of a NADP(+).


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of tritrans,heptacis-undecaprenyl phosphate; major species at pH 7.3. It is a conjugate base of a tritrans,heptacis-undecaprenyl phosphate.


The molecule <smiles>CCCN(CCC)C1=NC(=NC2=CC=CC=C21)N3CCCC3</smiles> is a member of the class of quinazolines that is quinazoline which is substituted by a pyrrolidin-1-yl group and a dipropylnitrilo group at positions 2 and 4, respectively. It is a member of quinazolines, a member of pyrrolidines and a tertiary amino compound.


The molecule <smiles>COC1=C(C=CC(=C1)C=C2C(=O)N=C(S2)NC3=CC=CC=C3Cl)O</smiles> <smiles>COC1=C(C=CC(=C1)C=C2C(=O)N=C(S2)NC3=CC=CC=C3Cl)O</smiles> is 2-(2-chloroanilino)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-thiazolone. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>COC(=O)C1=CC=C(C=C1)OS(=O)(=O)[O-]</smiles> is a phenyl sulfate oxoanion that is the conjugate base of methyl-4-hydroxybenzoate O-sulfate, obtained by deprotonation of the sulfate group; major species at pH 7.3. It is a conjugate base of a methyl-4-hydroxybenzoate O-sulfate.


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


The molecule <smiles>COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC(CO)C(C5=CC(=C(C=C5)O)OC)O)OC</smiles> is a guaiacyl lignin that is medioresinol in which one of the phenolic hydrogens is replaced by a guaiacylglycerol group. It is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a dimethoxybenzene, a furofuran, a guaiacyl lignin, a primary alcohol, a secondary alcohol and a polyphenol. It derives from a guaiacylglycerol.


The molecule <smiles>C(C(C(=O)O)N)C(=O)N</smiles> is an alpha-amino acid in which one of the hydrogens attached to the alpha-carbon of glycine is substituted by a 2-amino-2-oxoethyl group. It has a role as a Daphnia magna metabolite and an algal metabolite. It is an alpha-amino acid, a dicarboxylic acid monoamide and a polar amino acid. It contains a 2-amino-2-oxoethyl group. It is a conjugate base of an asparaginium. It is a conjugate acid of an asparaginate.


The molecule <smiles>[H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)CCCC2(C)C)C(=C)C4</smiles> <smiles>[H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)CCCC2(C)C)C(=C)C4</smiles> is A tetracyclic diterpene consisting of ent-kaurane, where the 6-methyl group is replaced by methylene. It is also related to or classified as diterpene  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)O)O</smiles> is an N-acetylated alpha-(2->8)-linked homosialopolysaccharide consisting of six alpha-D-N-acetylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Ac-(2->]n where n = 6). It is an [8)-alpha-Neu5Ac-(2->]n and an amino hexasaccharide.


The molecule <smiles>CC[C@@H]\\1CC[C@H]2[C@H]([C@H]([C@@H]([C@]3(O2)C(=O)C[C@@H]([C@@H](O3)C[C@@H](C)O)C)C)OC(=O)/C=C/[C@@H]([C@H]([C@@H](C(=O)[C@@H]([C@H]([C@@H](C(=O)[C@]([C@H]([C@@H](C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)C)C</smiles> is an oligomycin with formula C45H72O12 that is oligomycin A in which the spirocyclic ring bearing the 2-hydroxypropyl substituent has been substituted by an oxo group at the carbon which is directly attached to the spirocentre. It is a nonselective inhibitor of the mitochondrial F1F0 ATP synthase. It has a role as an EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor. It is an oligomycin, a triketone and a pentol.


The molecule <smiles>COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)CO)O)O)O)O</smiles> is a glycosyloxyflavone that is isorhamnetin substituted at position 3 by a beta-L-galactosyl residue. It has a role as a metabolite. It is a beta-L-galactoside, a glycosyloxyflavone, a monomethoxyflavone, a monosaccharide derivative and a trihydroxyflavone. It derives from an isorhamnetin and a beta-L-galactose.


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC</smiles> is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are hexadecyl and propionyl respectively.


The molecule <smiles>CCCCC(CC)C=O</smiles> is a saturated fatty aldehyde that is heptane in which one of the hydrogens at position 3 has been replaced by a formyl group. It is a metabolite of the plasticisers di-2-ethylhexyl phthalate (DEHP) and di-2-ethylhexyl adipate (DEHA). It has a role as a fungal metabolite and a bacterial xenobiotic metabolite.


The molecule <smiles>C(CCCCCC(=O)[O-])CCCCC(CCCCCCO)O</smiles> is a hydroxy fatty acid anion that is the conjugate base of 12,18-dihydroxyoctadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 12,18-dihydroxyoctadecanoic acid.


The molecule <smiles>O[C@H]1[C@H](O)[C@H](O[C@H]([C@@H]1O)OCC=2C(O[C@@]([C@H]([C@@]3(O)CC[C@]4([C@@]5([C@H]6[C@@H]([C@]7(CC=CC(=O)[C@@]7([C@]5(CC[C@@]43C)[H])C)O)O6)[H])[H])C)(CC2C)[H])=O)CO</smiles> <smiles>O[C@H]1[C@H](O)[C@H](O[C@H]([C@@H]1O)OCC=2C(O[C@@]([C@H]([C@@]3(O)CC[C@]4([C@@]5([C@H]6[C@@H]([C@]7(CC=CC(=O)[C@@]7([C@]5(CC[C@@]43C)[H])C)O)O6)[H])[H])C)(CC2C)[H])=O)CO</smiles> is withanone 27-O-beta-D-glucoside.  It is also related to or classified as delta-lactone  . It is also related to or classified as sterol 27-beta-D-glucosides  .  It is also related to or classified as secondary alcohol  .  It is also related to or classified as enone  . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as epoxy steroid , 17alpha-hydroxy steroid , ergostanoid , monosaccharide derivative .


The molecule <smiles>C(CCCC)[C@H]1[C@H](\C=C\[C@H](C/C=C\C/C=C\CCCC([O-])=O)O)O1</smiles> <smiles>C(CCCC)[C@H]1[C@H](\C=C\[C@H](C/C=C\C/C=C\CCCC([O-])=O)O)O1</smiles> is an hepoxilin anion that is the conjugate base of 11(S)-hydroxy-14(S),15(S)-hepoxilin A3, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It is also related to or classified as hepoxilin anion .


The molecule <smiles>CC(C)OC(=O)C1=CC=CC=C1O</smiles> is a benzoate ester that is the isopropyl ester of salicylic acid. It is a benzoate ester, a member of phenols, a member of salicylates and an isopropyl ester. It derives from a salicylic acid.


The molecule <smiles>CN(C)C1=CC=C(C=C1)C(=N)C2=CC=C(C=C2)N(C)C.Cl</smiles> is a hydrochloride obtained by combining 4,4'-carbonimidoylbis(N,N-dimethylaniline) with one molar equivalent of hydrogen chloride. A fluorescent stain for demonstrating acid fast organisms in a method similar to the Ziehl Neelsen. It also can be used to make a fluorescent Schiff reagent. It has a role as a fluorochrome and a histological dye. It contains an auramine O(1+).


The molecule <smiles>[SiH4]</smiles> is the simplest silane, consisting of a single silicon atom carrying four hydrogens. It is a member of silanes and a mononuclear parent hydride.


The molecule <smiles>[H][C@]12CC(=O)OC[C@]11[C@@]3([H])CC[C@@](C)([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4ccoc4)[C@@]4(O[C@@H]4C([O-])=O)[C@]3(C)C(=O)C[C@@]1([H])C(C)(C)O2</smiles> <smiles>[H][C@]12CC(=O)OC[C@]11[C@@]3([H])CC[C@@](C)([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4ccoc4)[C@@]4(O[C@@H]4C([O-])=O)[C@]3(C)C(=O)C[C@@]1([H])C(C)(C)O2</smiles> is the conjugate base of limonin 17-beta-D-glucoside arising from deprotonation of the carboxy group. It is also related to or classified as beta-D-glucoside  . It is also related to or classified as epoxy monocarboxylic acid , 5-oxo monocarboxylic acid anion .


The molecule <smiles>OC(=O)CC\C=C/C(=O)C(O)=O</smiles> <smiles>OC(=O)CC\C=C/C(=O)C(O)=O</smiles> is the cis-isomer of 2-oxohept-3-enedioic acid. It is also related to or classified as 2-oxohept-3-enedioic acid  .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)OC)O)/C)/C)/C)/C)/C)/C)C</smiles> is a 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoic acid in which the polyprenyl component is specified as heptaprenyl. It is a conjugate acid of a 3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoate.


The molecule <smiles>O=C\1NC(C(=O)N/C1=C/C=2C=3C(NC2C(C=C)(C)C)=CC=C(C3)CC=C(C)C)=C</smiles> <smiles>O=C\1NC(C(=O)N/C1=C/C=2C=3C(NC2C(C=C)(C)C)=CC=C(C3)CC=C(C)C)=C</smiles> is isoechinulin B. It is a conjugate acid of isoechinulin B anion . It is also related to or classified as 2,5-diketopiperazines  .


The molecule <smiles>CCC1=C[C@H]2C[N@@](C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC</smiles> <smiles>CCC1=C[C@H]2C[N@@](C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC</smiles> is 3',4'-Anhydrovinblastine. It is also related to or classified as methyl ester  . It is also related to or classified as vinca alkaloid .


The molecule <smiles>O1[C@]2([C@](C(C1=O)=C)([C@H](OC(=O)C)CC(=CCCC(=C2)C)C)[H])[H]</smiles> <smiles>O1[C@]2([C@](C(C1=O)=C)([C@H](OC(=O)C)CC(=CCCC(=C2)C)C)[H])[H]</smiles> is A germacranolide with formula C17H22O4, originally isolated from Liriodendron tulipifera. It exhibits anti-cancer and anti-oxidant properties. It has the role of antioxidant . It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as acetate ester  . It is also related to or classified as germacranolide .


The molecule <smiles>C(CCCC)[C@@H]([C@@H](\C=C\[C@H](C/C=C\C/C=C\CCCC([O-])=O)O)SC[C@H](NC(CC[C@H]([NH3+])C(=O)[O-])=O)C(=O)NCC(=O)[O-])O</smiles> <smiles>C(CCCC)[C@@H]([C@@H](\C=C\[C@H](C/C=C\C/C=C\CCCC([O-])=O)O)SC[C@H](NC(CC[C@H]([NH3+])C(=O)[O-])=O)C(=O)NCC(=O)[O-])O</smiles> is an  peptide anion obtained by deprotonation of the carboxylic acid groups and protonation of the amino group of 11(S),15(S)-dihydroxy-14(R)-(S-glutathionyl)-5(Z),8(Z),12(E)-icosatrienoic acid; major species at pH 7.3. It is also related to or classified as tricarboxylic acid dianion , peptide anion .


The molecule <smiles>CC(=O)NC1=CC=C(C=C1)NC=C2C(=O)NC(=O)N(C2=O)CCC3=CC(=C(C=C3)OC)OC</smiles> <smiles>CC(=O)NC1=CC=C(C=C1)NC=C2C(=O)NC(=O)N(C2=O)CCC3=CC(=C(C=C3)OC)OC</smiles> is N-[4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methylamino]phenyl]acetamide. It is also related to or classified as anilide  . It is also related to or classified as acetamides .


The molecule <smiles>C1=C2C(=C3C=C(C(=O)C(=C3OC2=C(C(=C1I)[O-])I)I)I)C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)C(=O)[O-].[K+].[K+]</smiles> is an organic potassium salt that is the dipotassium salt of 2,3,4,5-tetrachloro-6-(2,4,5,7-tetraiodo-6-hydroxy-3-oxoxanthen-9-yl)benzoic acid. It has a role as a fluorochrome and a histological dye. It is a xanthene dye and an organic potassium salt. It contains a rose bengal(2-). It derives from a fluorescin.


The molecule <smiles>C1=C(C=C(C(=C1C2=C(C(=CC(=C2)Cl)Cl)Cl)Cl)Cl)Cl</smiles> is a hexachlorobiphenyl that is biphenyl in which the hydrogens at the 2, 3, and 5 positions of each of the benzene rings are replaced by chlorines. It is a hexachlorobiphenyl and a trichlorobenzene.


The molecule <smiles>CC1=C(OC(=O)C(=C1OC)OC)CCCCCCCCCCS(=O)C</smiles> is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by methoxy groups at positions 3 and 4, a methyl group at position 5 and a 10-(methylsulfinyl)decyl group at position 6. It has been isolated from the marine sponge of the genus Plakortis. It has a role as an animal metabolite. It is a member of 2-pyranones, an ether, a polyketide and a sulfoxide.


The molecule <smiles>C[C@H]1CC=CC[C@H](C(=O)N2CCC[C@H]2CNC1=O)CC(=O)NCC3=CC=C(C=C3)Cl</smiles> <smiles>C[C@H]1CC=CC[C@H](C(=O)N2CCC[C@H]2CNC1=O)CC(=O)NCC3=CC=C(C=C3)Cl</smiles> is LSM-36766. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C=1N(C(N=C(C1)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(OC[C@@H](CO)O)(=O)O)(=O)O</smiles> <smiles>C=1N(C(N=C(C1)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(OC[C@@H](CO)O)(=O)O)(=O)O</smiles> is A CDP-glycerol in which the 2-postion of the glycerol portion has R-configuration. It is a conjugate acid of (2R)-CDP-glycerol(2-) . It is also related to or classified as CDP-glycerol  .


The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](C)N)O</smiles> is a bioactive sphingoid, sphinganine, in which the terminal hydroxy group has been replaced by a hydrogen. It has a role as an antineoplastic agent. It is a sphingoid and an amino alcohol. It derives from a sphinganine. It is a conjugate base of a 1-deoxysphinganine(1+).


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)NC(=O)C)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O</smiles> is a branched amino pentasacccharide that is D-galactopyranose that has been glycosylated by 2-acetamido-beta-D-galactopyranosyl-beta-D-glucopyranosyl groups at positions 4 and 6.


The molecule <smiles>[O-]Cl</smiles> is a chlorine oxoanion, a chlorine oxide and a monovalent inorganic anion. It is a conjugate base of a hypochlorous acid.


The molecule <smiles>C1=CC=NC(=C1)CCl.Cl</smiles> is a hydrochloride obtained by combining 2-(chloromethyl)pyridine with one molar equivalent of hydrochloric acid. It is a hydrochloride and a pyridinium salt. It contains a 2-(chloromethyl)pyridinium.


The molecule <smiles>[O-][N+](=O)c1ccc(\C=N\n2ccoc2=O)o1</smiles> <smiles>[O-][N+](=O)c1ccc(\C=N\n2ccoc2=O)o1</smiles> is an oxazoline derivative having an oxo group at the 2-position and an N-{[(5-nitro-2-furyl)methylene]amino} substituent. It has the role of epitope . It is also related to or classified as furans , C-nitro compound , oxazoline .


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


The molecule <smiles>COC1=C(C=C(C=C1)C(CO)O)O</smiles> <smiles>COC1=C(C=C(C=C1)C(CO)O)O</smiles> is 1-(3-hydroxy-4-methoxyphenyl)ethane-1,2-diol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CC1=C(C=C(OC1=O)/C(=C/CO)/C)OC</smiles> is a member of the class of nectriapyrones that is nectriapyrone that carries a hydroxy group at position 4. It is a fungal metabolite isolated from Diaporthe gulyae. It has a role as a fungal metabolite. It derives from a nectriapyrone.


The molecule <smiles>CC[C@H](C)C(=O)O[C@H]1CC[C@@H]([C@@]2([C@H]1[C@H]([C@@]3(C2)C(=C)COC3=O)OC(=O)C)C)C</smiles> is a sesquiterpene lactone that is (3R,3a'R)-decahydrospiro[furan-3,2'-indene] carrying an oxo, methylene, acetoxy, [(2S)-2-methylbutanoyl]oxy, methyl and methyl groups at positions 2, 4, 3', 4', 7' and 7a', respectively. It has a role as a plant metabolite. It is a gamma-lactone, an acetate ester, a sesquiterpene lactone and an oxaspiro compound.


The molecule <smiles>C(=O)[C@@H]([C@H]([C@@H]([C@@H](C(=O)[O-])O)O)O)O</smiles> is a D-glucuronate resulting from the deprotonation of the carboxy group of aldehydo-D-glucuronic acid; the major species at pH 7.3. It is a conjugate base of an aldehydo-D-glucuronic acid.


The molecule <smiles>CN1C=C(C=N1)C2=NN3C(=NN=C3SC4=CC5=C(C=C4)N=CC=C5)C=C2</smiles> is a member of the class of triazolopyridazines that is 6-(1-methylpyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazine-3-thiol in which the thiol hydrogen is replaced by a quinolin-6-yl group. It has a role as a c-Met tyrosine kinase inhibitor and a nephrotoxic agent. It is a member of quinolines, a triazolopyridazine, a member of pyrazoles, a biaryl and an aryl sulfide.


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)C[NH3+])[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)C[NH3+])[C@@H](O)[C@H]1O</smiles> is A zwitterion resulting from the transfer of a proton from the phosphate to the glycyl amino group of glycyl-AMP; major species at pH 7.3. It is a conjugate acid of glycyl-AMP(1-) . It is also related to or classified as zwitterion  .


The molecule <smiles>O=C\1NC(C(=O)[N-]/C1=C/C=2C=3C(NC2C(C=C)(C)C)=C(C=C(C3)CC=C(C)C)CC=C(C)C)=C</smiles> <smiles>O=C\1NC(C(=O)[N-]/C1=C/C=2C=3C(NC2C(C=C)(C)C)=C(C=C(C3)CC=C(C)C)CC=C(C)C)=C</smiles> is major microspecies at pH 7.3. It is also related to or classified as 2,5-diketopiperazines  .


The molecule <smiles>C1=CC2=CC3=CC=C(N3)C4=NC(=CC5=CC=C(N5)C=C1N2)C=C4</smiles> is a tetrapyrrole fundamental parent that is the octadehydro drivative of corrin. It is a member of corroles and a tetrapyrrole fundamental parent.


The molecule <smiles>CC1=CCC(C1(C)C)C2=CCCC(C2)C(C)O</smiles> is a secondary alcohol and a cyclohexenylalkanol. It has a role as a fragrance. It contains a campholenic cyclohexenyl group. It derives from a hydride of a cyclopentene.


The molecule <smiles>CCN(CC)CCCC(C)NC1=NC(=CC(=N1)NC2=CC3=C(C=C(N=C3C=C2)C)N)C</smiles> is an aminopyrimidine that is 6-methylpyrimidine-2,4-diamine in which the amino groups at positions 2 and 4 are substituted by 5-(diethylamino)pentan-2-yl and 4-amino-2-methylquinolin-6-yl groups respectively. An inhibitor of the signalling G-protein known as RAC1 (Ras-related C3 botulinum toxin substrate 1). It has a role as an EC 3.6.5.2 (small monomeric GTPase) inhibitor, an antiviral agent, a muscarinic antagonist and an apoptosis inducer. It is an aminoquinoline, an aminopyrimidine, a primary amino compound, a secondary amino compound and a tertiary amino compound.


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


The molecule <smiles>C12=CC(=CC=C2C3(C=4C=CC(=CC4O1)O)C=5C=C(C=CC5C(O3)=O)C(ON6C(CCC6=O)=O)=O)O</smiles> <smiles>C12=CC(=CC=C2C3(C=4C=CC(=CC4O1)O)C=5C=C(C=CC5C(O3)=O)C(ON6C(CCC6=O)=O)=O)O</smiles> is an N-hydroxysuccinimide ester derived from 6-carboxyfluorescein. A fluorescent cell staining dye, it is cell permeable and covalently couples, via its succinimidyl group, to intracellular molecules, notably to intracellular lysine residues. It has the role of fluorochrome . Its functional parent is fluorescein (lactone form) . It is also related to or classified as N-hydroxysuccinimide ester  .


The molecule <smiles>C1=CC=C2C(=C1)N=C3C=CC=C(C3=N2)C(=O)N</smiles> is an aromatic amide that is phenazine substituted at C-1 with a carbamoyl group. It is a member of phenazines, an aromatic amide and a monocarboxylic acid amide.


The molecule <smiles>C1=CN(OC1=O)C[C@@H](C(=O)O)N</smiles> is a non-proteinogenic L-alpha-amino acid that is L-alanine in which one of the methyl hydrogens is replaced by a 5-oxoisoxazolin-2-yl group. It has a role as a plant metabolite. It is a member of isoxazoles, a non-proteinogenic L-alpha-amino acid and a L-alanine derivative. It is a tautomer of a 3-(5-oxoisoxazolin-2-yl)-L-alanine zwitterion.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@@H]([C@H]([C@H]2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@H]4[C@@H]([C@H](O[C@H]([C@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)O[C@@H]6[C@H](OC([C@@H]([C@H]6O)NC(=O)C)O)CO)CO)CO[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)NC(=O)C)O)CO)CO)O)O</smiles> is a branched amino octasaccharide consisting of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine trisaccharide in which the mannose residue carries N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-beta-D-glucosaminyl-(1->4)]-alpha-D-mannosyl and N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl units through (1->3) and (1->6) linkages respectively.


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)N</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-isoleucine with the amino group of L-lysine. It derives from a L-isoleucine and a L-lysine.


The molecule <smiles>COC(=O)CCc1ccc(OC[C@@H](O)CNC(C)C)cc1</smiles> <smiles>COC(=O)CCc1ccc(OC[C@@H](O)CNC(C)C)cc1</smiles> is A methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate that has S configuration. The drug esmolol is a racemate comprising equimolar amounts of (R)- and (S)-esmolol. While the S enantiomer possesses all of the heart rate control, both the R and the S enantiomer contribute to lowering blood pressure. It is also related to or classified as methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate  .


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C)OO2)O</smiles> is a prostanoid-LPC that is the ammonium betaine of a 2-(prostaglandin H2)-sn-glycero-3-phosphocholine arising from deprotonation of the phosphate OH group; major species at pH 7.3. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a 2-acyl-sn-glycero-3-phosphocholine, a secondary allylic alcohol and a prostanoid. It derives from a prostaglandin H2.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCC/C=C/C(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,19R)-19-hydroxyicos-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,19R)-19-hydroxyicos-2-enoic acid. It is a conjugate acid of an ascr#35(1-).


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as methyl and hexadecanoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.


The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a bile acid found in the bile of bears (Ursidae) as a conjugate with taurine. Used therapeutically, it prevents the synthesis and absorption of cholesterol and can lead to the dissolution of gallstones. It has a role as a human metabolite and a mouse metabolite. It is a bile acid, a dihydroxy-5beta-cholanic acid and a C24-steroid. It is a conjugate acid of an ursodeoxycholate.


The molecule <smiles>C1=CC(=C(C=C1/C=C/C2=CC(=CC(=O)O2)O)O)O</smiles> is fungal metabolite first found in basidiomycete Inonotus hispidus (formerly Polyporus hispidus). It has a role as an antioxidant and a fungal metabolite. It is a member of phenols and a member of 2-pyranones.


The molecule <smiles>OC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)OC(=O)c1c(Cl)cccc1Cl</smiles> <smiles>OC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)OC(=O)c1c(Cl)cccc1Cl</smiles> is 2-[(2,6-dichlorobenzoyl)oxy]-3-[2-(2,6-dichlorophenyl)-6-quinolyl]propanoic acid. Its functional parent is rac-lactic acid . It is also related to or classified as dichlorobenzene  .   It is also related to or classified as carboxylic ester  . It is also related to or classified as monocarboxylic acid , quinolines .


The molecule <smiles>CSCCC(=O)[O-]</smiles> is a thia fatty acid anion that is the conjugate base of 3-(methylthio)propionic acid. It has a role as a human metabolite. It derives from a propionate. It is a conjugate base of a 3-(methylthio)propionic acid.


The molecule <smiles>CC(C)=CCOP([O-])(=O)OP([O-])([O-])=O</smiles> <smiles>CC(C)=CCOP([O-])(=O)OP([O-])([O-])=O</smiles> is trianion of prenyl diphosphate arising from deprotonation of the three diphosphate OH groups. It has the role of epitope . It has the role of phosphoantigen . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CN(C)CCOP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O</smiles> is a nucleotide-(amino alcohol) that is the N,N-dimethyl derivative of CDP-ethanolamine. It is a member of nucleotide-(amino alcohol)s and a phosphoethanolamine. It derives from a CDP-ethanolamine. It is a conjugate acid of a CDP-N,N-dimethylethanolamine(1-).


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)N</smiles> is a dipeptide formed from L-alpha-aspartyl and L-phenylalanine residues. It is obtained after the hydrolysis of aspartame in intestinal lumen. It has a role as a human xenobiotic metabolite and a human blood serum metabolite.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CC(/C=C/C=C\\CCCC(=O)[O-])O</smiles> is a HEPE(1-) that is the conjugate base of 9-HEPE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 9-HEPE.


The molecule <smiles>C[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@H]1O)C</smiles> is an ergot alkaloid produced by the fungus Aspergillus fumigatus that consists of ergoline substituted by two methyl groups at the 6 and 8beta positions, and by a hydroxy group at the 9beta position. It has a role as a metabolite. It is a conjugate base of a fumigaclavine B(1+). It derives from a hydride of an ergoline.


The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)C(O[C@@H]1CO)O)[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> <smiles>O([C@@H]1[C@H](O)[C@@H](O)C(O[C@@H]1CO)O)[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> is A glycosylgalactose consisting of an alpha-L-fucopyranose residue and a D-galactopyranose residue joined in sequence by a (1->4) glycosidic bond. Its functional parent is D-galactopyranose . Its functional parent is alpha-L-fucose . It is also related to or classified as glycosylgalactose .


The molecule <smiles>CC1=C(SC=N1)CCOP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 4-methyl-5-(2-phosphonooxyethyl)thiazole; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 4-methyl-5-(2-phosphonooxyethyl)thiazole.


The molecule <smiles>COC1=C(C=CC(=C1)/C=C/CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a monosaccharide derivative that is coniferol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. It has a role as a plant metabolite. It is a cinnamyl alcohol beta-D-glucoside, an aromatic ether and a monosaccharide derivative. It derives from a coniferol.


The molecule <smiles>C(CS(=O)O)N=C(N)N</smiles> is a member of guanidines and an organosulfinic acid. It derives from a hypotaurine. It is a tautomer of a hypotaurocyamine zwitterion.


The molecule <smiles>C1CN(C[C@H]1[NH3+])C2=C(C=C3C(=O)C(=CN(C3=N2)C4=C(C=C(C=C4)F)F)C(=O)O)F</smiles> is a 1-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-5,8-dihydro-1,8-naphthyridin-2-yl]pyrrolidin-3-aminium having S configuration. It is a conjugate acid of a (S)-tosufloxacin. It is an enantiomer of a (R)-tosufloxacin(1+).


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(C=O)O)CCC4=CC(=O)CC[C@]34C</smiles> is a 20-hydroxy steroid, a 21-oxo steroid, a C21-steroid, a steroid aldehyde and a 3-oxo-Delta(4) steroid. It derives from a hydride of a pregnane.


The molecule <smiles>FC(S([O-])(=O)=O)(F)F</smiles> <smiles>FC(S([O-])(=O)=O)(F)F</smiles> is an organosulfonate oxoanion resulting from the removal of a proton from the sulfonic acid group of triflic acid. It is also related to or classified as alkanesulfonate oxoanion  .


The molecule <smiles>C1CN(CC2=CC=CC=C21)/C(=N/O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)/N</smiles> is a glucosiduronic acid that is the O-beta-D-glucuronide conjugate of N-hydroxydebrisoquine. It is a glucosiduronic acid and a member of guanidines. It derives from a debrisoquin.


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)N</smiles> is a dipeptide formed from L-alanyl and L-leucine residues. It has a role as a metabolite. It is a tautomer of an Ala-Leu zwitterion.


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@@H]2C[C@H]([C@@H](O2)CO)O</smiles> is a pyrimidine 2'-deoxyribonucleoside that is the L-enantiomer of thymine. A synthetic thymidine nucleoside analogue with activity against HBV DNA polymerase. It has a role as an antiviral drug and an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor. It derives from a thymine. It is an enantiomer of a thymidine.


The molecule <smiles>C1C(C2=C(CN1CC3=CC=CC=C3Cl)C=CS2)O</smiles> is a thienopyridine that is ticlopidine which carries a hydroxy group at position 7. It is a metabolite of the antiplatelet drug, ticlopidine. It has a role as a drug metabolite. It is a thienopyridine, a member of monochlorobenzenes, a tertiary amino compound and an organic hydroxy compound. It derives from a ticlopidine.


The molecule <smiles>C[C@@H]1CC[C@H]2C[C@@H](C(=CC=CC=C[C@H](C[C@H](C(=O)[C@@H]([C@@H](C(=C[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)C(C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)C)O)OC)C)C)C)OC</smiles> <smiles>C[C@@H]1CC[C@H]2C[C@@H](C(=CC=CC=C[C@H](C[C@H](C(=O)[C@@H]([C@@H](C(=C[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)C(C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)C)O)OC)C)C)C)OC</smiles> is LSM-36894. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>C\C=C1\CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@H]2C[C@@H]1[C@H]3C</smiles> <smiles>C\C=C1\CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@H]2C[C@@H]1[C@H]3C</smiles> is sarpagan. It is also related to or classified as indole alkaloid fundamental parent , indole alkaloid .


The molecule <smiles>C(CC(=O)[O-])[C@@H](CC(=O)C(=O)[O-])O</smiles> is a 4-hydroxy-2-oxoheptanedioate obtained by deprotonation of both carboxy groups of (S)-4-hydroxy-2-oxoheptanedioic acid; major species at pH 7.3. It is a conjugate base of a (S)-4-hydroxy-2-oxoheptanedioic acid.


The molecule <smiles>OC[C@@H](O)[C@H](O)CC(=O)C(O)=O</smiles> <smiles>OC[C@@H](O)[C@H](O)CC(=O)C(O)=O</smiles> is the 2-dehydro-3-deoxy derivative of D-galactonic acid. It has the role of Escherichia coli metabolite . Its functional parent is galactonic acid . It is a conjugate acid of 2-dehydro-3-deoxy-D-galactonate . It is also related to or classified as ketoaldonic acid , hexonic acid .


The molecule <smiles>C1=CC(=C(C=C1Cl)C(=O)O)O</smiles> is a monohydroxybenzoic acid that is 2-hydroxybenzoic acid (salicylic acid) in which the hydrogen at position 5 is replaced by chlorine. It is a chlorobenzoic acid, a monohydroxybenzoic acid and a member of monochlorobenzenes. It derives from a benzoic acid. It is a conjugate acid of a 5-chlorosalicylate.


The molecule <smiles>C12C3C(=O)O[Sb-]4(O3)OC(C5C(=O)O[Sb-](O1)(O5)OC2=O)C(=O)O4.O.O.O.[K+].[K+]</smiles> is a hydrate that is the trihydrate form of dipotassium bis[mu-tartrato(4-)]diantimonate(2-). It has a role as a schistosomicide drug. It is a hydrate and an antimony coordination entity.


The molecule <smiles>C1CCN(CC1)C(=O)/C=C/C=C/C2=CC3=C(C=C2)OCO3</smiles> is a N-acylpiperidine that is piperidine substituted by a (1E,3E)-1-(1,3-benzodioxol-5-yl)-5-oxopenta-1,3-dien-5-yl group at the nitrogen atom. It is an alkaloid isolated from the plant Piper nigrum. It has a role as a NF-kappaB inhibitor, a plant metabolite, a food component and a human blood serum metabolite. It is a member of benzodioxoles, a N-acylpiperidine, a piperidine alkaloid and a tertiary carboxamide. It derives from an (E,E)-piperic acid.


The molecule <smiles>C1CC(=O)N[C@@H](COC(=O)N(CC=C1)CC2=CC=C(C=C2)Cl)C3=CC=CC=C3</smiles> <smiles>C1CC(=O)N[C@@H](COC(=O)N(CC=C1)CC2=CC=C(C=C2)Cl)C3=CC=CC=C3</smiles> is LSM-36774. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC(=CC=C1)N2C=NC3=C(C2=O)SC4=NC(=C5CCCCC5=C34)N6CCOCC6</smiles> <smiles>CC1=CC(=CC=C1)N2C=NC3=C(C2=O)SC4=NC(=C5CCCCC5=C34)N6CCOCC6</smiles> is LSM-16990. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>CC1C(CCN1CC2=CC=CC=C2)NC(=O)C3=CC(=C(C=C3OC)N=[N+]=[N-])I</smiles> <smiles>CC1C(CCN1CC2=CC=CC=C2)NC(=O)C3=CC(=C(C=C3OC)N=[N+]=[N-])I</smiles> is 4-azido-5-iodo-2-methoxy-N-[2-methyl-1-(phenylmethyl)-3-pyrrolidinyl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CC1N[C@H](C(S1)(C)C)C(=O)O</smiles> is a trimethyl-substituted thiazolidine carboxylic acid derived by cleavage of and loss of C=O from the azetidine ring of penicillanic acid. It is a member of thiazolidines and a monocarboxylic acid. It derives from a penicillanic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCCN</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as tetradecanoyl and docosanoyl respectively. It has a role as a mouse metabolite and a rat metabolite. It is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine and a phosphatidylethanolamine 36:0. It derives from a tetradecanoic acid and a docosanoic acid.


The molecule <smiles>CC1(C2=C(C=CC(=C2)NC(=O)CI)[N+](=C1/C=C/C=C/C=C/C=C/3\\C(C4=C(N3CCS(=O)(=O)[O-])C=CC5=C4C=C(C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])(C)C)C)C</smiles> is an anionic unsymmetrical C7 cyanine dye having differentially substituted indoleinine groups at each end. It has a role as a fluorochrome. It is a cyanine dye, an indolium ion and an organosulfonate oxoanion.


The molecule <smiles>[Na+].[H][C@@]12CC(=O)N1[C@@H](C([O-])=O)C(C)(C)S2(=O)=O</smiles> <smiles>[Na+].[H][C@@]12CC(=O)N1[C@@H](C([O-])=O)C(C)(C)S2(=O)=O</smiles> is the organic sodium salt of sulbactam. It is also related to or classified as beta-lactam antibiotic , organic sodium salt .


The molecule <smiles>[O-]Cl=O.[Na+]</smiles> is an inorganic sodium salt in which chlorite is the counterion. It has a role as an oxidising agent. It is an inorganic sodium salt and a chlorite salt.


The molecule <smiles>CC(C1=C(C2=C(C=C(C=C2)O)OC1=O)O)/C(=C/C/C=C(\\C)/CC(=O)C=C(C)C)/C</smiles> is a hydroxycoumarin that is 4,7-dihydroxycoumarin substituted by a 1,2,6,10-tetramethyl-8-oxoundeca-2(E),5(E),9-trienyl moiety at position 3. Isolated from the roots of Ferula fukanensis, it exhibits inhibitory effects on the production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a sesquiterpenoid, a hydroxycoumarin and a ketone.


The molecule <smiles>CC(C)C(C(=O)OCC(=O)C1=CNC2=CC=CC=C21)NS(=O)(=O)C3=C(C=CC=C3Cl)Cl</smiles> <smiles>CC(C)C(C(=O)OCC(=O)C1=CNC2=CC=CC=C21)NS(=O)(=O)C3=C(C=CC=C3Cl)Cl</smiles> is 2-[(2,6-dichlorophenyl)sulfonylamino]-3-methylbutanoic acid [2-(1H-indol-3-yl)-2-oxoethyl] ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>C=1C=2NC=C(C2C=CC1)C/C=N\O</smiles> <smiles>C=1C=2NC=C(C2C=CC1)C/C=N\O</smiles> is an indol-3-ylacetaldehyde oxime in which the oxime moiety has Z configuration. It is also related to or classified as indol-3-ylacetaldehyde oxime  .


The molecule <smiles>N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O</smiles> <smiles>N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O</smiles> is an  amino acid amide that is the carboxamide of L-tryptophan. It has the role of human metabolite . It is also related to or classified as amino acid amide , tryptophan derivative .


The molecule <smiles>CC(=O)N[C@@H](CCCCNP(=O)(N1CCOCC1)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N(C)C)O)O)C(=O)O</smiles> is a phosphorodiamidate ester of N,N-dimethyladenosine in which the NR2 groups on phosphorus are morpholino and N(2)-acetyl-N(5)-L-lysino. It is a phosphorodiamidate ester and a member of adenosines.


The molecule <smiles>CC1=C(C=C2CC[C@@](OC2=C1C)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)CO)O</smiles> is a member of the class of chromanols that is (+)-gamma-tocopherol bearing an additional hydroxy substituent at position 13'. It is a chromanol, a member of phenols and a primary alcohol. It derives from a gamma-tocopherol.


The molecule <smiles>CP(=O)(CC[C@@H](C(=O)[O-])[NH3+])[O-].[NH4+]</smiles> is an ammonium salt resulting from the formal reaction of equimolar amounts of glufosinate-P and ammonia. A glutamine synthetase inhibitor, used as a herbicide to control annual weeds and grasses. It has a role as an agrochemical, an EC 6.3.1.2 (glutamate--ammonia ligase) inhibitor and a herbicide. It contains a glufosinate-P zwitterion(1-).


The molecule <smiles>[O-]C(=O)C[C@@H](Cc1ccccc1)C([O-])=O</smiles> <smiles>[O-]C(=O)C[C@@H](Cc1ccccc1)C([O-])=O</smiles> is dicarboxylate anion of (R)-2-benzylsuccinic acid. It is also related to or classified as 2-benzylsuccinate(2-)  . It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>CN1C[C@H](NC(=O)CCC=CC[C@H](C1=O)CC(=O)NCC2=CC=C(C=C2)Cl)C3=CC=CC=C3</smiles> <smiles>CN1C[C@H](NC(=O)CCC=CC[C@H](C1=O)CC(=O)NCC2=CC=C(C=C2)Cl)C3=CC=CC=C3</smiles> is LSM-36773. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=CC(=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O</smiles> is a methoxyisoflavone in which the methoxy group is located at position 4' together with three additional hydroxy substituents at positions 2' 5 and 7. It has a role as a plant metabolite and an apoptosis inducer. It is a methoxyisoflavone, a member of 7-hydroxyisoflavones, a member of 2'-hydroxyisoflavones and a member of 4'-methoxyisoflavones.


The molecule <smiles>C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@H]1O</smiles> is A nucleotide-sugar oxoanion that is the dianion of CDP-abequose, arising from deprotonation of the two free diphosphate OH groups. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>CC(CC1=CNC2=C1C=C(C=C2)OC)N</smiles> <smiles>CC(CC1=CNC2=C1C=C(C=C2)OC)N</smiles> is 1-(5-methoxy-1H-indol-3-yl)-2-propanamine. Its functional parent is serotonin . It is also related to or classified as tryptamines .


The molecule <smiles>C[C@@H]([C@@H](C1=CC=CC=C1)O)NC</smiles> is a phenethylamine alkaloid that is 2-phenylethanamine substituted by a methyl group at the amino nitrogen and a methyl and a hydroxy group at position 2 and 1 respectively. It has a role as a nasal decongestant, a sympathomimetic agent, a vasoconstrictor agent, a xenobiotic, an environmental contaminant, a plant metabolite and a bacterial metabolite. It is a member of phenylethanolamines and a phenethylamine alkaloid. It is a conjugate base of a (-)-ephedrinium.


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@H](O3)COP(=O)([O-])[O-])CO)N</smiles> is an organophosphate oxoanion resulting from the removal of both of the protons from the dihydrogen phosphate group of oxetanocin A 4-(dihydrogen phosphate). It is a conjugate acid of an oxetanocin A 4-(dihydrogen phosphate).


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)OS(=O)(=O)O)O)O</smiles> is an amino disaccharide that consists of N-acetyl-beta-D-glucosamine having a 3-sulfated beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an amino disaccharide and an oligosaccharide sulfate.


The molecule <smiles>CN\\1C2=CC=CC=C2O/C1=C\\C3=CC=[N+](C=C3)CCC[N+](C)(C)C.[I-].[I-]</smiles> is a cyanine dye and an organic iodide salt. It has a role as a fluorochrome. It contains a Po-Pro-1(2+).


The molecule <smiles>N[C@@H](Cc1ccc(O)cc1)C(O)=O</smiles> <smiles>N[C@@H](Cc1ccc(O)cc1)C(O)=O</smiles> is an optically active form of tyrosine having L-configuration. It has the role of micronutrient . It has the role of nutraceutical . It has the role of EC 1.3.1.43 (arogenate dehydrogenase) inhibitor . It has the role of fundamental metabolite . Its functional parent is L-tyrosinal . It is a conjugate acid of L-tyrosinate(1-) . It is also related to or classified as tyrosine  .  It is also related to or classified as L-alpha-amino acid  . It is also related to or classified as erythrose 4-phosphate/phosphoenolpyruvate family amino acid , proteinogenic amino acid .


The molecule <smiles>C=1(C[C@@H](C(OC)=O)N)C=CC(O)=CC1</smiles> <smiles>C=1(C[C@@H](C(OC)=O)N)C=CC(O)=CC1</smiles> is an L-tyrosyl ester that is the methyl ester of L-tyrosine. It is also related to or classified as L-tyrosyl ester  . It is also related to or classified as methyl ester  .


The molecule <smiles>C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O</smiles> is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3'R)-hydroxy group of (-)-epicatechin-(4alpha->8)-(-)-epicatechin. It has a role as a metabolite. It is a gallate ester, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a (-)-epicatechin-(4alpha->8)-(-)-epicatechin and a gallic acid.


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O</smiles> is a nucleotide sugar used as a donor by glycosyltransferases for the synthesis of sugar chains It has a role as a mouse metabolite. It derives from a N-acetyl-beta-neuraminic acid. It is a conjugate acid of a CMP-N-acetyl-beta-neuraminate(2-).


The molecule <smiles>CC[C@H]1C[C@H](C(=O)/C=C/C(=C/[C@@H]([C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)[NH+](C)C)O)C)O)CC)C)/C)C</smiles> is an organic cation that is the conjugate acid of 5-O-beta-D-mycaminosyltylactone, 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-mycaminosyltylactone.


The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C=O)NC(=O)C</smiles> is a tripeptide composed of N-acetylleucyl, leucyl and argininal residues joined in sequence. It has a role as a serine protease inhibitor, a bacterial metabolite, a cathepsin B inhibitor, a calpain inhibitor and an EC 3.4.21.4 (trypsin) inhibitor. It is a tripeptide and an aldehyde.


The molecule <smiles>O=C\1NC(C(=O)[N-]/C1=C/C=2C=3C(NC2C(C=C)(C)C)=CC=CC3)=C</smiles> <smiles>O=C\1NC(C(=O)[N-]/C1=C/C=2C=3C(NC2C(C=C)(C)C)=CC=CC3)=C</smiles> is major microspecies at pH 7.3. It is also related to or classified as 2,5-diketopiperazines  .


The molecule <smiles>C1CCCN(CC1)C(=O)OC2=C3C=CC(=CC3=NC=C2)Cl</smiles> <smiles>C1CCCN(CC1)C(=O)OC2=C3C=CC(=CC3=NC=C2)Cl</smiles> is 1-azepanecarboxylic acid (7-chloro-4-quinolinyl) ester.  It is also related to or classified as organochlorine compound  . It is also related to or classified as quinolines .


The molecule <smiles>CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O</smiles> <smiles>CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O</smiles> is 13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol. It has the role of estrogen . It is also related to or classified as steroid  .


The molecule <smiles>C[C@H](CN)OP(=O)(O)O</smiles> is a 1-aminopropan-2-yl phosphate. It is a conjugate acid of a (R)-1-ammoniopropan-2-yl phosphate(1-). It is an enantiomer of a (S)-1-aminopropan-2-yl phosphate.


The molecule <smiles>NC(CCC(O)=O)C#N</smiles> <smiles>NC(CCC(O)=O)C#N</smiles> is A gamma-amino acid that is GABA in which one of the hydrogens at position 4 is replaced by a cyano group. Its functional parent is butyric acid .   It is also related to or classified as aliphatic nitrile  . It is also related to or classified as monocarboxylic acid , gamma-amino acid .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)C)O)O)O)NC(=O)C)O)CO)O[C@H]8[C@H]([C@H](O[C@H]([C@@H]8O)O[C@@H]9[C@H](OC([C@@H]([C@H]9O)NC(=O)C)O)CO)CO)O)NC(=O)C)O)O)O</smiles> is a glucosamine oligosaccharide comprising N-acetyl-alpha-neuraminosyl, beta-D-galactosyl, 2-acetamido-2-deoxy-3-O-(alpha-L-fucosyl)-beta-D-glucosyl, beta-D-galactosyl, 2-acetamido-2-deoxy-3-O-(alpha-L-fucosyl)-beta-D-glucosyl, beta-D-galactosyl, and 2-acetamido-2-deoxy-D-glucose joined together in sequence by (2->3), (1->4), (1->3), (1->4), (1->3) and (1->4) glycosidic linkages, respectively. It is a glucosamine oligosaccharide, a galactosamine oligosaccharide and a carbohydrate acid derivative. It derives from an alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc. It is a conjugate acid of an alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc(1-).


The molecule <smiles>C[C@H](C=O)C(=O)[O-]</smiles> is 2-methyl-3-oxopropanoate with R configuration at the chiral centre; major microspecies at pH 7.3. It is an enantiomer of a (S)-methylmalonate semialdehyde.


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C/C=C\\CC=O)O</smiles> is tetraanion of cis-3,4-didehydroadipoyl-CoA semialdehyde arising from deprotonation of the phosphate and diphosphate functions. It is a conjugate base of a cis-3,4-didehydroadipoyl-CoA semialdehyde.


The molecule <smiles>O=C\1NC(C(=O)[N-]/C1=C/C=2C=3C(NC2C(C=C)(C)C)=C(C=CC3)CC=C(C)C)=C</smiles> <smiles>O=C\1NC(C(=O)[N-]/C1=C/C=2C=3C(NC2C(C=C)(C)C)=C(C=CC3)CC=C(C)C)=C</smiles> is major microspecies at pH 7.3. It is also related to or classified as 2,5-diketopiperazines  .


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


The molecule <smiles>COC(=O)CCc1ccc(OC[C@H](O)CNC(C)C)cc1</smiles> <smiles>COC(=O)CCc1ccc(OC[C@H](O)CNC(C)C)cc1</smiles> is A methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate that has R configuration. The drug esmolol is a racemate comprising equimolar amounts of (R)- and (S)-esmolol. While the S enantiomer possesses all of the heart rate control, both the R and the S enantiomer contribute to lowering blood pressure. It is also related to or classified as methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate  .


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


The molecule <smiles>CC1=CN(C2=NC(=O)NC(=O)C2=N1)CCO</smiles> is a pteridine that is lumazine substituted with a 2-hydroxyethyl group at position 8 and a methyl group at position 6; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It derives from a lumazine.


The molecule <smiles>C([C@@H](C(=O)O)N)SCSC[C@@H](C(=O)O)N</smiles> is a dithioacetal consisting of two molecules of L-cysteine joined via their sulfanyl groups to methylene. It has a role as a plant metabolite and a toxin. It is a dithioacetal, a L-cysteine derivative and a non-proteinogenic L-alpha-amino acid.


The molecule <smiles>CC1=C(N(N=C1C)C)/C(=C(\\C#N)/C2=CC=C(C=C2)C(C)(C)C)/OC(=O)C(C)(C)C</smiles> is a member of the class of pyrazoles that is ethene in which the hydrogens at position 1 have been replaced by p-tert-butylphenyl and cyano groups, while the hydrogens at position 2 have been replaced by pivaloyloxy and 1,3,4-trimethylpyrazol-5-yl groups (the E isomer). A proacaricide (by hydrolysis of the pivalate ester linkage to give the corresponding enol), it was formerly used for the control of mites in fruit, vegetables and tea. It has a role as a proacaricide and an agrochemical. It is a nitrile, a pivalate ester and a member of pyrazoles.


The molecule <smiles>C1=CC=C2C(=C1)C=CC=C2C(=O)[O-]</smiles> is a naphthoate that is the conjugate base of 1-naphthoic acid. It has a role as a bacterial xenobiotic metabolite and a fungal xenobiotic metabolite. It is a conjugate base of a 1-naphthoic acid.


The molecule <smiles>CC12CCC3C(C1CCC2(C)O)CCC4C3(CC(C(=O)C4)C=O)C</smiles> <smiles>CC12CCC3C(C1CCC2(C)O)CCC4C3(CC(C(=O)C4)C=O)C</smiles> is 17-hydroxy-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carboxaldehyde. It has the role of androgen . It is also related to or classified as steroid aldehyde , 3-hydroxy steroid .


The molecule <smiles>COC1=NC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(F)(F)F)C(F)(F)F</smiles> is a sulfonamide that is benzenesulfonamide substituted by a trifluoromethyl group at position 2 and a [4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]carbamoyl group at the nitrogen atom. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a sulfonamide, a member of 1,3,5-triazines, a member of (trifluoromethyl)benzenes, an aromatic ether and a member of ureas.


The molecule <smiles>[O-]C(=O)CC(Cc1ccccc1)C([O-])=O</smiles> <smiles>[O-]C(=O)CC(Cc1ccccc1)C([O-])=O</smiles> is A dicarboxylic acid dianion that is the conjugate base of 2-benzylsuccinic acid. It has the role of bacterial xenobiotic metabolite . Its functional parent is succinate(2-) . It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]</smiles> is a bile acid salt that is the sodium salt of glycodeoxycholic acid. It has a role as a human metabolite. It is a bile acid salt and an organic sodium salt. It contains a glycodeoxycholate.


The molecule <smiles>C[Si](C)(C)OCC1=CC=CC=C1</smiles> is a silyl ether that is benzyl alcohol in which the hydroxyl hydrogen is replaced by a trimethylsilyl group. It is a silyl ether and a member of benzenes. It derives from a benzyl alcohol.


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/O2)O)O</smiles> is a prostaglandins I. It has a role as a mouse metabolite. It is a conjugate acid of a prostaglandin I2(1-).


The molecule <smiles>Cl.CSc1ccc2Sc3ccccc3N(CCC3CCCCN3C)c2c1</smiles> <smiles>Cl.CSc1ccc2Sc3ccccc3N(CCC3CCCCN3C)c2c1</smiles> is thioridazine hydrochloride. It has the role of geroprotector . It has the role of first generation antipsychotic . It is also related to or classified as hydrochloride .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1</smiles> <smiles>Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1</smiles> is A purine 2'-deoxyribonucleoside having adenine as the nucleobase. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as purines 2'-deoxy-D-ribonucleoside  . It is also related to or classified as purine 2'-deoxyribonucleoside  .


The molecule <smiles>C1=CC(=CC=C1C(=O)NN=C(C2=NC=CN=C2)N)Cl</smiles> <smiles>C1=CC(=CC=C1C(=O)NN=C(C2=NC=CN=C2)N)Cl</smiles> is N-[[amino(2-pyrazinyl)methylidene]amino]-4-chlorobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>Cn1cnc(CC=O)c1</smiles> <smiles>Cn1cnc(CC=O)c1</smiles> is 1-methylimidazole-4-acetaldehyde. It has the role of mouse metabolite . It has the role of human metabolite .  It is also related to or classified as alpha-CH2-containing aldehyde  . It is also related to or classified as imidazolylacetaldehyde .


The molecule <smiles>CC1(CC2=C(CO1)SC3=C2C(=N)N(C(=O)N3CC(=O)NC4=CC=C(C=C4)Cl)CC5=CC=CO5)C</smiles> <smiles>CC1(CC2=C(CO1)SC3=C2C(=N)N(C(=O)N3CC(=O)NC4=CC=C(C=C4)Cl)CC5=CC=CO5)C</smiles> is N-(4-chlorophenyl)-2-[3-(2-furanylmethyl)-4-imino-6,6-dimethyl-2-oxo-5,8-dihydropyrano[2,3]thieno[2,4-b]pyrimidin-1-yl]acetamide. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C1C[C@H](C[NH2+]C1)C(=O)[O-]</smiles> is the zwitterion resulting from the transfer of a proton from the carboxylic acid group to the amino group of (R)-nipecotic acid. It is a tautomer of a (R)-nipecotic acid.


The molecule <smiles>CCCCCCCCC1C(O1)CCCCCCCC(=O)[O-]</smiles> is an epoxystearate resulting from the deprotonation of the carboxy group of 9,10-epoxyoctadecanoic acid (i.e. conjugate base of 9,10-epoxyoctadecanoic acid); the major species at pH 7.3. It derives from a 1-stearoyl-2-(9,10-epoxyoctadecanoyl)-sn-glycero-3-phospho-L-serine(1-) and a 1-palmitoyl-2-(9,10-epoxyoctadecanoyl)-sn-glycero-3-phospho-L-serine(1-). It is a conjugate base of a 9,10-epoxyoctadecanoic acid.


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a multi-methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxopristanic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA, a multi-methyl-branched fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a pristanoyl-CoA and a 3-oxopristanic acid. It is a conjugate acid of a 3-oxopristanoyl-CoA(4-).


The molecule <smiles>CC1=CC=C(C=C1)N2C(=O)C3=C(CCS3)N=C2SCC(=O)NC4=NC=CS4</smiles> <smiles>CC1=CC=C(C=C1)N2C(=O)C3=C(CCS3)N=C2SCC(=O)NC4=NC=CS4</smiles> is 2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]thio]-N-(2-thiazolyl)acetamide. 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=C/C(=O)C2=C(C=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> is a member of the class of chalcones that is trans-chalcone substituted by beta-D-glucopyranosyloxy groups at positions 3 and 4' and hydroxy groups at positions 4 and 2' respectively. It has a role as a plant metabolite, a hepatoprotective agent and an anti-inflammatory agent. It is a member of chalcones, a beta-D-glucoside, a monosaccharide derivative and a member of phenols. It derives from a trans-chalcone.


The molecule <smiles>CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=[NH+]CC)C=C3O2)C)C4=CC=CC=C4C(=O)OCC.[Cl-]</smiles> is a rhodamine 6G(1+), an organic chloride salt and a xanthene dye. It has a role as a fluorochrome.


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)CO)O)O)O)O)O</smiles> is a disaccharide consisting of alpha-L-rhamnose and beta-D-glucose linked via a 1->2 glycosidic bond. It has a role as a metabolite.


The molecule <smiles>CC1CCCC(=O)CCCC=CC2=CC(=CC(=C2C(=O)O1)O)O</smiles> <smiles>CC1CCCC(=O)CCCC=CC2=CC(=CC(=C2C(=O)O1)O)O</smiles> is 15,17-dihydroxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),2,15,17-tetraene-7,13-dione. It is also related to or classified as macrolide  . It is also related to or classified as resorcinols .


The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1CC=2C=3C(NC2C(C=C)(C)C)=CC=CC3)C</smiles> <smiles>O=C1N[C@H](C(=O)N[C@H]1CC=2C=3C(NC2C(C=C)(C)C)=CC=CC3)C</smiles> is preechinulin. Its functional parent is cyclo(L-tryptophyl-L-alanyl) . It is also related to or classified as 2,5-diketopiperazines  .


The molecule <smiles>CC(=O)N[C@@H](CCCN=C(N)N)C(=O)[O-]</smiles> is an N-acyl-L-alpha-amino acid anion arising from deprotonation of the carboxy group of N(alpha)-acetyl-L-arginine; major species at pH 7.3. It is a conjugate base of a N(alpha)-acetyl-L-arginine.


The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a glycosylarabinose consisting of beta-D-glucopyranose and alpha-L-arabinopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a beta-D-glucose and an alpha-L-arabinopyranose.


The molecule <smiles>CCC[NH+]1CCCC[C@H]1C(=O)NC2=C(C=CC=C2C)C.O.[Cl-]</smiles> is the monohydrate form of (S)-ropivacaine hydrochloride. It has a role as a local anaesthetic. It contains a (S)-ropivacaine hydrochloride (anhydrous).


The molecule <smiles>C[N+]1(CCC[C@H]1C(=O)[O-])C</smiles> is an amino acid betaine that is L-proline zwitterion in which both of the hydrogens attached to the nitrogen are replaced by methyl groups. It has a role as a food component, a plant metabolite and a human blood serum metabolite. It is a N-methyl-L-alpha-amino acid, an alkaloid and an amino-acid betaine. It derives from a L-prolinium. It is a conjugate base of a N,N-dimethyl-L-prolinium. It is an enantiomer of a D-proline betaine.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O</smiles> is a glycosyloxyflavone that is kaempferol substituted by a 6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite and an antioxidant. It is a glycosyloxyflavone, a trihydroxyflavone and a disaccharide derivative. It derives from a kaempferol.


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


The molecule <smiles>N1C(C(C2=C1C=CC(=C2)S(N(C)C)(=O)=O)=CC=3NC4=C(C3)CCCC4)=O</smiles> <smiles>N1C(C(C2=C1C=CC(=C2)S(N(C)C)(=O)=O)=CC=3NC4=C(C3)CCCC4)=O</smiles> is A member of the class of oxindoles that is 3-methyleneoxindole in which the hydrogeh at position 5 has been replaced by a dimethylaminosulfonyl group and in which one of the hydrogens of the methylene group has been replaced by a 4,5,6,7-tetrahydro-indol-2-yl group. It is a specific inhibitor of Src family kinase. It has the role of antineoplastic agent . It has the role of Aurora kinase inhibitor . It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor . It is also related to or classified as sulfonamide  . It is also related to or classified as oxindoles .


The molecule <smiles>CC1=NC=CC2=CC=CC=C12</smiles> <smiles>CC1=NC=CC2=CC=CC=C12</smiles> is an isoquinoline substituted by a methyl group at position 1. It is also related to or classified as isoquinolines .


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</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</smiles> is N-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC2=C(C=C1O)C(=O)C3=C(C2=O)C=C(C=C3)O</smiles> is a dihydroxyanthraquinone that is anthracene substituted by hydroxy groups at C-3 and C-7 and oxo groups at C-9 and C-10. It has a role as an antimutagen and a plant metabolite. It derives from a hydride of an anthracene.


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


The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)NCCCCCCN)O)OP(=O)(O1)O</smiles> is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP in which the exocyclic amino group on the purine fragment is carrying a 6-aminohexyl substituent. It is a 3',5'-cyclic purine nucleotide, an adenyl ribonucleotide, a primary amino compound and a secondary amino compound. It derives from a 3',5'-cyclic AMP.


The molecule <smiles>C1(=CC=C2C(=C1C(O)=O)N=CC(=C2)Cl)Cl.CNC</smiles> <smiles>C1(=CC=C2C(=C1C(O)=O)N=CC(=C2)Cl)Cl.CNC</smiles> is an organic salt resulting from the formal condensation of equimolar amounts of quinclorac and dimethylamine. It is used as a (rather persistent) herbicide for the post-emergence control of weeds in rice, grass and turf. It is not approved for use within the European Union. It has the role of herbicide . It has the role of synthetic auxin . It has the role of agrochemical . It is also related to or classified as organic salt .


The molecule <smiles>C(C(=O)NC(=O)N)C(=O)O</smiles> is the ureido derivative of malonic acid. It derives from a malonic acid. It is a conjugate acid of a 3-oxo-3-ureidopropanoate.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is dianion of alpha-D-galactosyl undecaprenyl diphosphate arising from deprotonation of both free diphosphate OH groups. It is also related to or classified as polyprenyl glycosyl phosphate , organophosphate oxoanion .


The molecule <smiles>COC1=C(C=C(C=C1)/C=C/C(=O)OC)OC</smiles> is an alkyl cinnamate obtained by the formal condensation of carboxy group of 3,4-dimethoxycinnamic acid with methanol. It is an alkyl cinnamate and a dimethoxybenzene. It derives from a 3,4-dimethoxycinnamic acid.


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[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)COP(=O)(O)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)O[C@H](CO)C(=O)O)NC(=O)C)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COP(=O)(O)OC[C@@H]6[C@H]([C@@H]([C@H]([C@H](O6)O[C@H](CO)C(=O)O)NC(=O)C)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COP(=O)(O)OC[C@@H]8[C@H]([C@@H]([C@H]([C@H](O8)O[C@H](CO)C(=O)O)NC(=O)C)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)NC(=O)C)O)O)O)NC(=O)C)O)O)O)NC(=O)C)O)O)O)O)O)O)O)O)O)O)OC(=O)CCCCCCCCCCCCC</smiles> is a glycosylglycerol derivative in which the glycosyl moiety of glycosyl-sn-glycerol is N-acetyl-beta-D-glucosaminyl-(1->3)-[(D-glyceric acid)-(2->1)]-beta-D-glucosaminyl-(6-phospho-6)-N-acetyl-beta-D-glucosaminyl-(1->3)-[(D-glyceric acid)-(2->1)]-beta-D-glucosaminyl-(6-phospho-6)-N-acetyl-beta-D-glucosaminyl-(1->3)-[(D-glyceric acid)-(2->1)]-beta-D-glucosaminyl-(6-phospho-6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl attached at O-3, with O-1 and O-2 both carrying myristoyl substituents. Synthetic C. difficile lipoteichoic acid (LTA) molecule consisting of lipid + core region and three [(->6)-alpha-D-GlcpNAc-(1->3)-[P-6]-alpha-D-GlcpNAc-(1->2)-D-GroA polymeric repeats (where P-6 is a phosphodiester bridge and GroA is glyceric acid). It is a glycosylglycerol derivative and a lipoteichoic acid. It derives from a 1,2-ditetradecanoyl-sn-glycerol.


The molecule <smiles>C[C@@H]([C@@H](C(=O)NCCCC[C@@H](C(=O)O)N)NC(=O)/C(=N\\OC(C)(C)C(=O)O)/C1=CSC(=N1)N)NS(=O)(=O)O</smiles> is an L-lysine derivative obtained from nucleophilic cleavage of the beta-lactam ring of aztreonam by the epsilon-amino group of the L-lysine molecule. It contains an aztreonyl group. It derives from an aztreonam.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having an alpha-D-glucosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. It has a role as an antigen.


The molecule <smiles>CCC1(C)CC(=O)NC1=O</smiles> <smiles>CCC1(C)CC(=O)NC1=O</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 the role of geroprotector . It has the role of T-type calcium channel blocker . It has the role of anticonvulsant . It is also related to or classified as dicarboximide  . It is also related to or classified as pyrrolidinone .


The molecule <smiles>C1CC(=O)N[C@H]2[C@H](CC3=CC=CC=C23)OC(=O)[C@@H](CC=C1)CC(=O)NCC4=CC=C(C=C4)Cl</smiles> <smiles>C1CC(=O)N[C@H]2[C@H](CC3=CC=CC=C23)OC(=O)[C@@H](CC=C1)CC(=O)NCC4=CC=C(C=C4)Cl</smiles> is LSM-36775. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .