The molecule <smiles>C[C@@H]1CC[C@@H]([C@@]2([C@]13[C@@H]([C@@H]([C@H]([C@@H]2OC(=O)C4=COC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C5=COC=C5)C)OC(=O)C</smiles> is a dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by acetoxy groups at positions 1 and 8 and furoyloxy groups at positions 6 and 9 (the 1beta,8beta,6alpha,9alpha stereoisomer). Isolated from Celastrus orbiculatus and exhibits inhibition of both NF-kappaB activation and nitric oxide production. It has a role as a metabolite and a NF-kappaB inhibitor. It is an acetate ester, a bridged compound, a cyclic ether, a dihydroagarofuran sesquiterpenoid and an organic heterotricyclic compound. It derives from a 3-furoic acid.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)O)CO)O)O)O</smiles> is an amino trisaccharide consisting of N-acetylglucosamine having a fucosyl residue attached at the 4-position via an alpha-linkage and a galactosyl residue attached at the 3-position via a beta-linkage. It has a role as an epitope and an antigen. It is an amino trisaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CC(/C=C/CC1(COC(CC1O)C/C(=C/C(=O)OCCCCCCCC(=O)NC2=C3C(=CSS3)NC2=O)/C)O)C(C)O</smiles> is an organosulfur heterocyclic compound produced by a marine bacterium Alteromonas rava and has been shown to exhibit antibacterial activity against Gram-positive and Gram-negative bacteria. It has a role as an antibacterial agent, an antimicrobial agent and a marine metabolite. It is an organosulfur heterocyclic compound, a lactam, an enoate ester, a cyclic ether and a triol.


The molecule <smiles>[K+].CCOC(=O)c1ccccc1-c1c2cc(Br)c([O-])c(Br)c2oc2c(Br)c(=O)c(Br)cc12</smiles> <smiles>[K+].CCOC(=O)c1ccccc1-c1c2cc(Br)c([O-])c(Br)c2oc2c(Br)c(=O)c(Br)cc12</smiles> is an organic potassium salt having 2,4,5,7-tetrabromo-9-{2-[(ethyloxy)carbonyl]phenyl}-3-oxo-3H-xanthen-6-olate as the counterion. It has the role of photosensitizing agent . It has the role of fluorochrome . It has the role of histological dye . It is also related to or classified as organic potassium salt .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O)O</smiles> is a purine 2'-deoxyribonucleoside 5'-monophosphate having guanine as the nucleobase. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a purine 2'-deoxyribonucleoside 5'-monophosphate, a guanyl deoxyribonucleotide and a deoxyguanosine phosphate. It is a conjugate acid of a 2'-deoxyguanosine 5'-monophosphate(2-). It is an enantiomer of a 9-(2-deoxy-5-O-phosphono-beta-L-ribofuranosyl)guanine. It is a tautomer of a 2-amino-9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purin-6-ol.


The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCS([O-])(=O)=O</smiles> <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCS([O-])(=O)=O</smiles> is an organosulfonate oxoanion that is the conjugate base of taurochenodeoxycholic acid arising from deprotonation of the sulfonate OH group; major species at pH 7.3. It has the role of human metabolite .  It is also related to or classified as organosulfonate oxoanion  . It is also related to or classified as cholanic acid conjugate anion .


The molecule <smiles>CCCCNC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)N)OC2=CC=CC=C2</smiles> is a member of the class of benzoic acids that is 4-phenoxybenzoic acid in which the hydrogens ortho to the phenoxy group are substituted by butylamino and sulfamoyl groups. Bumetanide is a diuretic, and is used for treatment of oedema associated with congestive heart failure, hepatic and renal disease. It has a role as a diuretic and an EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor. It is a sulfonamide, an amino acid and a member of benzoic acids.


The molecule <smiles>C(CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)N</smiles> is a glycoside that consists of the linear trisaccharide beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp having a 2-aminoethoxy moiety at the reducing-end anomeric centre. It derives from a beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp and an ethanolamine.


The molecule <smiles>CC1=CC=C(CC1)C(C)C</smiles> is one of three isomeric monoterpenes differing in the positions of their two double bonds (beta- and gamma-terpinene being the others). In alpha-terpinene the double bonds are at the 1- and 3-positions of the p-menthane skeleton. It has a role as a volatile oil component and a plant metabolite. It is a monoterpene and a cyclohexadiene.


The molecule <smiles>[O-]P1(=O)OP([O-])(=O)OP([O-])(=O)O1</smiles> <smiles>[O-]P1(=O)OP([O-])(=O)OP([O-])(=O)O1</smiles> is A trivalent inorganic anion obtained by removal of all three protons from cyclotriphosphoric acid.; major species at pH 7.3. It is also related to or classified as triphosphate ion , trivalent inorganic anion .


The molecule <smiles>C[C@@]12C[C@H]3[C@H]([C@@H]([C@@]1([C@@H]4[C@H]([C@]25CO5)O4)O)C(=O)O3)C(C)(C)O</smiles> is a sesquiterpene lactone containing two epoxide groups and two tertiary hydroxy groups that has been isolated from the roots of Coriaria nepalensis. It has a role as a plant metabolite. It is a tertiary alcohol, a diol, a sesquiterpene lactone, an organic heterotetracyclic compound, a spiro-epoxide and a bridged compound.


The molecule <smiles>Oc1ccc(cc1\C=C/C(=O)C([O-])=O)S([O-])(=O)=O</smiles> <smiles>Oc1ccc(cc1\C=C/C(=O)C([O-])=O)S([O-])(=O)=O</smiles> is (Z)-4-(2-hydroxy-5-sulfonatophenyl)-2-oxobut-3-enoate. Its functional parent is but-3-enoate .  It is also related to or classified as 2-oxo monocarboxylic acid anion  . It is also related to or classified as arenesulfonate oxoanion .


The molecule <smiles>C[NH+](C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1[O-])C(=O)c1c(O)cccc1[C@@]3(C)O</smiles> <smiles>C[NH+](C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1[O-])C(=O)c1c(O)cccc1[C@@]3(C)O</smiles> is A zwitterion obtained by transfer of a proton from the 2-hydroxy group to the 1-amino group of tetracycline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of antimicrobial agent . It has the role of antiprotozoal drug . It has the role of antibacterial drug . It has the role of protein synthesis inhibitor . It is a conjugate acid of tetracycline(1-) . It is also related to or classified as a tetracycline zwitterion  . It is also related to or classified as zwitterion  .


The molecule <smiles>CC1=CC(=C(C=C1)SC2=CC=CC=C2N3CCNCC3)C</smiles> is an N-arylpiperazine in which the aryl group is specified as 2-[(2,4-dimethylphenyl)sulfanyl]phenyl. Used (as its hydrobromide salt) for treatment of major depressive disorder. It has a role as an antidepressant, an anxiolytic drug, a serotonergic agonist and a serotonergic antagonist. It is a N-arylpiperazine and an aryl sulfide. It is a conjugate base of a vortioxetine(1+).


The molecule <smiles>O1[C@](C(O)[C@@H](O)[C@H](O)C1CO)(C=2C=3OC=C(C(=O)C3C=CC2O)C4=CC=C(OC)C=C4)[H]</smiles> <smiles>O1[C@](C(O)[C@@H](O)[C@H](O)C1CO)(C=2C=3OC=C(C(=O)C3C=CC2O)C4=CC=C(OC)C=C4)[H]</smiles> is Puerarin 4'-methyl ether. It is also related to or classified as C-glycosyl compound , isoflavonoid .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@H]([C@H]2[C@@H]([C@H]([C@@H](O2)O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)O</smiles> is a galactotriose that is beta-D-galactofuranose in which the hydroxy groups at positions 3 and 6 have been glycosylated by beta-D-galatopyranosyl residues.


The molecule <smiles>C1=CC(=C(C=C1C2=C(C=C3C(=[O+]2)C=C(C(=C3O)O)O)O)O)O</smiles> is an anthocyanidin cation that is cyanidin substituted by a hydroxy group at position 6. It derives from a cyanidin cation.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H]([C@H]2O)OP(=O)(O)O)O)O)O)CO)O)O</smiles> is a 1D-myo-inositol monophosphate derivative having the phosphate group at the 3-position and an N-acetyl alpha-D-glucosaminyl residue attached at the 1-position. It is a 2-deoxy-alpha-D-glucoside and a myo-inositol monophosphate derivative. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside 3-phosphate(2-).


The molecule <smiles>CCCCOC1=CC=C(C=C1)OCCCN2CCOCC2</smiles> is a member of the class of morpholines that is morpholine substituted at the nitrogen atom by a 3-(4-butoxyphenoxy)propyl group. It has a role as a local anaesthetic. It is a member of morpholines and an aromatic ether.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine (22:4/20:4) which carries a (6Z,9Z,12Z,15Z)-22-oxodocosa-6,9,12,15-tetraen-22-yl group at position 1 and a (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl group at position 2.


The molecule <smiles>CC1=C([C@@H]2CC(CC[C@@]2(CC1)C)(C)C)CC/C=C(\\C)/CC[C@@H]3C(=C)CC[C@@H](C3(C)C)O</smiles> is a tricyclic triterpenoid formed probably by cyclisation of (3S)-2,3-epoxy-2,3-dihydrosqualene to form an olean-13-yl cation with subsequent cleavage of the 8-14 and 9-10 bonds. It is a tricyclic triterpenoid and a member of octahydronaphthalenes.


The molecule <smiles>CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C</smiles> is a sulfonamide compound having a 4-acetamidophenyl group attached to the sulfur atom and a 1,2-oxazol-3-yl group attached to the nitrogen atom. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of isoxazoles and a sulfonamide. It derives from a sulfamethoxazole and a sulfanilamide.


The molecule <smiles>CCCCC[C@@H](/C=C/C1=CCC(=O)[C@@H]1CCCCCCC(=O)[O-])O</smiles> is conjugate base of prostaglandin C1. It has a role as a human metabolite. It is a conjugate base of a prostaglandin C1.


The molecule <smiles>C1=CC(=C(C=C1C[C@H](C(=O)[O-])O)O)O</smiles> is a (2R)-2-hydroxy monocarboxylic acid anion that is the conjugate base of (2R)-3-(3,4-dihydroxyphenyl)lactic acid, obtained by deprotonation of the carboxy group. It is a (2R)-2-hydroxy monocarboxylic acid anion and a 3-(3,4-dihydroxyphenyl)lactate. It is a conjugate base of a (2R)-3-(3,4-dihydroxyphenyl)lactic acid.


The molecule <smiles>C[C@H]1C=CC2=C[C@H](C[C@@H]([C@@H]2[C@H]1CC[C@H](C[C@H](CC(=O)O)O)O)O)O</smiles> is a 3-hydroxy carboxylic acid that is (3R,5R)-3,5-dihydroxyheptanoic acid in which one of the methyl hydrogens is substituted by a (1S,2S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl group. It is a 3-hydroxy carboxylic acid, a member of hexahydronaphthalenes and a secondary allylic alcohol.


The molecule <smiles>CC[C@H](/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is an 18-HEPE that consists of (5Z,8Z,11Z,14Z,16E)-icosapentaenoic in which the 18-hydroxy group has R-configuration. It has a role as a mouse metabolite and an anti-inflammatory agent. It is a conjugate acid of a 18(R)-HEPE(1-). It is an enantiomer of a 18(S)-HEPE.


The molecule <smiles>CCCCCCCCCCC(=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 an acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of undecanoyl-CoA; major species at pH 7.3. It is a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate acid of an undecanoyl-CoA.


The molecule <smiles>CSCC[C@@H](C(=O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)NC=O</smiles> is an L-methionine derivative that is the ester obtained by formal condensation of the carboxy group of N-formyl-L-methionine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-methionine derivative and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate and a N-formyl-L-methionine.


The molecule <smiles>CCCCCCCCC(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)O</smiles> is a medium chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxy-3-methylundecanoyl-CoA; major species at pH 7.3. It derives from a 3-methylundecanoyl-CoA(4-). It is a conjugate base of a 2-hydroxy-3-methylundecanoyl-CoA.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCOS(=O)(=O)[O-]</smiles> is an organosulfate oxoanion that is the conjugate base of (3Z,6Z,9Z)-dodeca-3,6,9-trien-1-yl hydrogen sulfate. Isolated from Daphnia pulex, it induces morphological changes of phytoplankton Scenedesmus gutwinskii. It has a role as a Daphnia pulex metabolite and a kairomone. It is a conjugate base of a (3Z,6Z,9Z)-dodeca-3,6,9-trien-1-yl hydrogen sulfate.


The molecule <smiles>C=1(C(CCC1/C=C/[C@H](CCCCC)O)=O)C/C=C\CCCC([O-])=O</smiles> <smiles>C=1(C(CCC1/C=C/[C@H](CCCCC)O)=O)C/C=C\CCCC([O-])=O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin B2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as prostaglandin carboxylic acid anion .


The molecule <smiles>C[NH+]=C(N)N</smiles> is a guanidinium ion that is the conjugate acid of methylguanidine; major species at pH 7.3. It is a conjugate acid of a methylguanidine.


The molecule <smiles>C1CC[C@H]([C@@H](C1)O)O</smiles> is a cyclohexane-1,2-diol with trans-configuration. It is a metabolite of cyclohexene oxide and other such compounds. It has a role as a human xenobiotic metabolite.


The molecule <smiles>C[C@H](/C=C/CC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@@]24C[C@H]([C@@]5([C@@]3(CC[C@@H](C5)OS(=O)(=O)O)CO4)O)O)C</smiles> is a steroid sulfate that is 5alpha-cholestane with a double bond at position 22, hydroxy groups at positions 5 and 6, a bridged oxolane between positions 8 and 19 and a sulfate group at position 3. It has a role as a metabolite, an antifungal agent and an antineoplastic agent. It is a steroid sulfate, a bridged compound, a 5alpha-hydroxy steroid, a 6beta-hydroxy steroid, a diol and a cyclic ether. It is a conjugate acid of a eurysterol B(1-). It derives from a hydride of a 5alpha-cholestane.


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)O</smiles> is a 1-alkyl-sn-glycero-3-phosphoethanolamine in which the alkyl group at C-1 is specified as hexadecyl. It is a tautomer of a 1-hexadecyl-sn-glycero-3-phosphoethanolamine zwitterion.


The molecule <smiles>CC1=C(C=CC(=C1)Cl)O[C@H](C)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of (R)-2-(4-chloro-2-methylphenoxy)propanoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (R)-mecoprop. It is an enantiomer of a (S)-2-(4-chloro-2-methylphenoxy)propanoate.


The molecule <smiles>C[C@H]([C@@H](C1=NC=C(C=C1)O)O)[C@@H](C(=O)N[C@@H]([C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)N</smiles> is a uridine-based nucleoside-peptide antibiotic which inhibits fungal chitin biosynthesis by inhibiting chitin synthase. It has a role as an antifungal agent. It derives from a uridine.


The molecule <smiles>C12=C(C(=C(C=C1OCC(C2=O)CC=3C=CC(=C(C3)OC(=O)[C@@H](NC(OC(C)(C)C)=O)CC=4C=CC=CC4)OC)OC)OC)OC</smiles> <smiles>C12=C(C(=C(C=C1OCC(C2=O)CC=3C=CC(=C(C3)OC(=O)[C@@H](NC(OC(C)(C)C)=O)CC=4C=CC=CC4)OC)OC)OC)OC</smiles> is A homoisoflavonoid that is cremastranone in which the phenolic hydroxy of the 3-hydroxy-4-methoxybenzyl group has undergone formal esterification with N-Boc-L-phenylalanine and in which both of the remaining hydroxy groups have undergone O-methylation. It has the role of angiogenesis inhibitor . It has the role of pharmaceutical . Its functional parent is cremastranone . It is also related to or classified as carbamate ester , aromatic ether , semisynthetic derivative , L-phenylalanine derivative , homoisoflavonoid .


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)O)O)O)O)C(=O)N</smiles> is the oxidised form of nicotinamide adenine dinucleotide found in all living cells. In metabolism, NAD(+) is involved in redox reactions, carrying electrons from one reaction to another. It has a role as an Escherichia coli metabolite, a mouse metabolite and a cofactor. It is a NAD(P)(+) and a NAD. It derives from a deamido-NAD(+). It is a conjugate acid of a NAD zwitterion and a NAD(1-).


The molecule <smiles>CC[C@H](CC(=O)[O-])O</smiles> is a (3R)-3-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of (R)-3-hydroxypentanoic acid. The major species at pH 7.3. It is a (3R)-3-hydroxy fatty acid anion and a short-chain fatty acid anion. It is a conjugate base of a (R)-3-hydroxypentanoic acid. It is an enantiomer of a (S)-3-hydroxypentanoate.


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@H](O4)O)NC(=O)C)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)CO)CO)O)O</smiles> is a branched amino pentasaccharide comprising alpha-N-acetylneuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-alpha-D-galactosamine residues linked sequentially (2->3), (1->4) and (1->6), to the galactosamine residue of which is also linked (1->3) a beta-D-galactosyl residue.


The molecule <smiles>C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=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)C(=O)O)O)O)O)O)O)O)O)O)N</smiles> is a beta-D-glucoside that is the 2-aminoethyl glycoside of a tetrasaccharide, a synthetic dimer of cellobiuronic acid in which the two beta-D-glucuronosyl-(1->4)-beta-D-glucosyl disaccharide units are linked (1->3) It is a beta-D-glucoside and a tetrasaccharide derivative.


The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O)[C@@H](C=O)O)O)O</smiles> is a ketoaldonic acid obtained by oxidation of the 8-hydroxy group of 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid to the corresponding aldehyde. It is a ketoaldonic acid and an aldehyde. It is a conjugate acid of a (7R)-6-deoxy-D-manno-oct-7-ulosuronate.


The molecule <smiles>C(CC(=O)[O-])[C@@H](C(=O)[O-])N=CN</smiles> is a dicarboxylic acid anion resuting from removal of a proton from both carboxy groups of N-formimidoyl-L-glutamic acid. It has a role as a human metabolite. It is an alpha-amino-acid anion and a dicarboxylic acid dianion. It derives from a L-glutamate(2-). It is a conjugate base of a N-formimidoyl-L-glutamic acid.


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)O)O</smiles> is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside]. The major species at pH 7.3. It is a conjugate base of a myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside].


The molecule <smiles>C(CCC1=CN(C2=CC=C(C=C12)OC)S(=O)(=O)C3=CC=C(C=C3)OC)(=O)[O-]</smiles> <smiles>C(CCC1=CN(C2=CC=C(C=C12)OC)S(=O)(=O)C3=CC=C(C=C3)OC)(=O)[O-]</smiles> is indeglitazar(1-). It is also related to or classified as carboxylic acid anion  . It is also related to or classified as sulfone  .


The molecule <smiles>CN1CCCC1=O</smiles> is a member of the class of pyrrolidine-2-ones that is pyrrolidin-2-one in which the hydrogen attached to the nitrogen is replaced by a methyl group. It has a role as a polar aprotic solvent. It is a N-alkylpyrrolidine, a lactam and a member of pyrrolidin-2-ones.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O)O</smiles> is a rutinoside consisting of cyanidin having the rutinosyl group at the 3-position. It is an anthocyanin cation, a disaccharide derivative, a member of benzenes and a rutinoside. It derives from a cyanidin cation. It is a conjugate acid of a cyanidin 3-O-rutinoside betaine.


The molecule <smiles>CCOC(=O)CCCC/C=C\\C/C=C\\C/C=C\\CC=C</smiles> is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (6Z,9Z,12Z,15Z)-hexadecatetraenoic acid with the hydroxy group of ethanol.


The molecule <smiles>CSCCCCCC[C@@H](C(=O)[O-])NO</smiles> is an N-hydroxy-L-polyhomomethioninate that is the conjugate base of N-hydroxy-L-tetrahomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-hydroxy-L-polyhomomethioninate and a N-hydroxytetrahomomethioninate. It is a conjugate base of a N-hydroxy-L-tetrahomomethionine.


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O</smiles> is a pyrimidine ribonucleoside 5'-triphosphate and a cytidine 5'-phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a CTP(4-) and a CTP(3-).


The molecule <smiles>C/C=C/C1C2C(=CC(C(=O)O2)O)C(O1)/C=C/C</smiles> is a delta-lactone that is 3,5,7,7a-tetrahydro-2H-furo[3,4-b]pyran-2-one substituted by a hydroxy group at position 3 and propenyl groups at positions 5 and 7. Isolated from the fermantation broth of Myceliophthora lutea TF-0409, it exhibits broad spectrum activity against cultured tumor cell lines, including adriamycin-resistant HL-60 cells. It has a role as a metabolite and an antineoplastic agent. It is a delta-lactone, an organic heterobicyclic compound and a secondary alcohol.


The molecule <smiles>C(=C\\C(=O)[O-])\\C(=C/C(=O)[O-])\\C(=O)[O-]</smiles> is trianion of 3-carboxy-cis,cis-muconic acid arising from deprotonation of all three carboxylic acid functions. It is a conjugate base of a 3-carboxy-cis,cis-muconic 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]([C@H](O[C@@H]2O[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4O[C@H]5[C@H]([C@@H]([C@H](O[C@@H]5O[C@H]6[C@H]([C@@H]([C@H](O[C@@H]6OCCCCCC(=O)OC)C)NC=O)O)C)NC=O)O)C)NC=O)O)C)NC=O)O)C)NC=O)O)O)O)NC=O</smiles> is a glycoside consisting of a linear hexasaccharide of N-formyl-alpha-D-perosamine residues linked (1->2) throughout, and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group used to facilitate conjugation to proteins. It is a glycoside, a methyl ester and a hexasaccharide derivative.


The molecule <smiles>CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C=C4)O)O)O)O)O)O)O</smiles> is an anthocyanin cation consisting of cyanidin having a 6-O-acetyl-beta-D-glucosyl residue attached at the 3-hydroxy position. It has a role as a plant metabolite. It is an anthocyanin cation, a beta-D-glucoside, a monosaccharide derivative and an acetate ester. It derives from a cyanidin cation.


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=CC(=O)CC[C@]34C)O</smiles> is an androstanoid that is testosterone substituted by a alpha-hydroxy group at position 7. A natural product found in Daphnia magna exposed to the biocide tributyltin It has a role as a Daphnia magna metabolite, a mouse metabolite and an androgen. It is a 3-oxo-Delta(4) steroid, a 7alpha-hydroxy steroid, a 17beta-hydroxy steroid and an androstanoid. It derives from a testosterone.


The molecule <smiles>C[C@H](CCC[C@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(C=CC(=O)C4)C)C</smiles> is a member of the class of dafachronic acids that is (25S)-5alpha-cholestan-26-oic acid which is substituted at position 3 by an oxo group and which contains double bonds at the 1-2 and 7-8 positions. Found in Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a member of dafachronic acids, a 3-oxo-Delta(1) steroid and a 3-oxo Delta(7)-steroid.


The molecule <smiles>CC1=CC(=C(C=C1C)Cl)OC(=O)NC</smiles> is a carbamate ester that is phenyl methylcarbamate which is substituted by a chloro group at position 2 and by methyl groups at positions 4 and 5, respectively. It is an insecticide used in the the control of poultry ectoparasites. It has a role as a carbamate insecticide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an acaricide. It is a member of monochlorobenzenes and a carbamate ester.


The molecule <smiles>C1CCC(C1)C2=CC(=NN2)NC3=NC(=NC=C3)NC4=CC=C(C=C4)NC(=O)NC5=CC=CC(=C5)C(F)(F)F</smiles> is a member of the class of phenylureas that is urea with 4-[[4-[(5-cyclopentylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl and 3-[3-(trifluoromethyl)phenyl substituents at positions N1 and N3. It has a role as an antineoplastic agent. It is an aminopyrimidine, a secondary amino compound, a member of pyrazoles, a member of cyclopentanes and a member of phenylureas.


The molecule <smiles>CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O</smiles> is an oxo monocarboxylic acid that consists of propionic acid substituted by a 3-benzoylphenyl group at position 2. It has a role as a non-steroidal anti-inflammatory drug, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an environmental contaminant, a xenobiotic and a drug allergen. It is a member of benzophenones and an oxo monocarboxylic acid. It derives from a propionic acid.


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC3CCCC3)O[C@@H]1CN(C)C(=O)CN(C)C)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC3CCCC3)O[C@@H]1CN(C)C(=O)CN(C)C)[C@H](C)CO</smiles> is N-[[(2S,3S)-8-(3-cyclopentylprop-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-(dimethylamino)-N-methylacetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)O)OC</smiles> is the (7alpha,7'alpha,8alpha,8'alpha)-stereoisomer of syringaresinol. It has a role as an antineoplastic agent. It is an enantiomer of a (-)-syringaresinol.


The molecule <smiles>CCN1CCC[C@H]1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC</smiles> is an optically active form of sulpiride having (S)-configuration. The active enantiomer of the racemic drug sulpiride. Selective D2-like dopamine antagonist (Ki values are ~ 0.015. ~ 0.013, 1, ~ 45 and ~ 77 muM at D2, D3, D4, D1 and D5 receptors respectively). It has a role as a dopaminergic antagonist, an antidepressant, an antiemetic and an antipsychotic agent. It is an enantiomer of a (R)-(+)-sulpiride.


The molecule <smiles>C(CC(=O)O)CS</smiles> is a monocarboxylic acid that is butyric acid in which one of the hydrogens at position 4 has been replaced by a thiol group. It is a thiol and a monocarboxylic acid. It is a conjugate acid of a 4-sulfanylbutanoate.


The molecule <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)OC)O[C@@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)OC)O[C@@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@@H](C)CO</smiles> is 2-fluoro-N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


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@H](O2)O)NC(=O)C)OS(=O)(=O)O)O)CO)O)O</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-3-O-sulfo-alpha-D-galactopyranose residues joined in sequence by a (1->6) glycosidic bond. It is an amino disaccharide, an oligosaccharide sulfate, a member of acetamides and a glucosamine oligosaccharide. It derives from a N-acetyl-beta-D-glucosamine and a beta-D-GlcpNAc-(1->6)-alpha-D-GalpNAc.


The molecule <smiles>CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@@H](C)CO</smiles> <smiles>CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@@H](C)CO</smiles> is LSM-25403. It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>CC1=CCC2C3C1C2(CCCC3(C)C)C</smiles> is a bridged compound and sesquiterpene that is tricyclo[5.4.0.0(2,8)]undecane that is substituted by methyl groups at the 2, 6, 6, and 9 positions and has a double bond between positions 9 and 10. It is a bridged compound, a polycyclic olefin and a sesquiterpene.


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC3CCCC3)O[C@H]1CN(C)C(=O)CN(C)C)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC3CCCC3)O[C@H]1CN(C)C(=O)CN(C)C)[C@@H](C)CO</smiles> is N-[[(2R,3R)-8-(3-cyclopentylprop-1-ynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-(dimethylamino)-N-methylacetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C(C(=C3)O)C(=O)/C=C/C4=CC=C(C=C4)O)O)CO)O)O)O)O)O</smiles> is a disaccharide derivative that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 6' and a 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyloxy group at position 4' respectively. It is a member of chalcones, a member of resorcinols and a disaccharide derivative. It derives from a trans-chalcone.


The molecule <smiles>C([C@H](CC(C)C)NC(=O)C1=C(C=C(C=C1)NCC=2NC=NC2)C=3C4=C(C=CC=C4)C=CC3)(O)=O</smiles> <smiles>C([C@H](CC(C)C)NC(=O)C1=C(C=C(C=C1)NCC=2NC=NC2)C=3C4=C(C=CC=C4)C=CC3)(O)=O</smiles> is an N-acyl-L-amino acid obtained by condensation of the carboxy group of 4-{[(imidazol-4-yl)methyl]amino}-2-(naphthalen-1-yl)benzoic acid with the amino group of L-leucine. An inhibitor of geranylgeranyltransferase type I. It has the role of EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor . It is also related to or classified as N-acyl-L-amino acid , benzamides , imidazoles , L-leucine derivative , naphthalenes , substituted aniline , secondary amino compound , biaryl .


The molecule <smiles>CCC(C1=NC2=C(N=C(NC2=O)N)N(C1=O)C)O</smiles> is a member of the class of pteridines that is lpteridine-4,7(3H,8H)-dione carrying additional amino, 1-hydroxypropyl and methyl substituents at positions 2, 6 and 8. It has a role as an animal metabolite. It is a member of pteridines and a secondary alcohol.


The molecule <smiles>O[C@H]([C@@H](O)C(O)=O)C(O)=O.CN(C)C(=O)Cc1c(nc2ccc(C)cn12)-c1ccc(C)cc1.CN(C)C(=O)Cc1c(nc2ccc(C)cn12)-c1ccc(C)cc1</smiles> <smiles>O[C@H]([C@@H](O)C(O)=O)C(O)=O.CN(C)C(=O)Cc1c(nc2ccc(C)cn12)-c1ccc(C)cc1.CN(C)C(=O)Cc1c(nc2ccc(C)cn12)-c1ccc(C)cc1</smiles> is the hemitartrate salt of zolpidem. It is also related to or classified as tartrate salt .


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)CO</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)CO</smiles> is A glycosylgalactose consisting of beta-D-glucopyranose and D-galactopyranose residues joined in sequence by a (1->4) glycosidic bond. Its functional parent is beta-D-glucose . Its functional parent is beta-D-galactose . It is also related to or classified as glycosylgalactose .


The molecule <smiles>C1COCCN1C2=NC(=NC3=C2OC4=C3C=CC=N4)C5=CC(=CC=C5)O</smiles> is an organic heterotricyclic compound that is pyrido[3',2':4,5]furo[3,2-d]pyrimidine substituted at positions 2 and 4 by 3-hydroxyphenyl and morpholin-4-yl groups respectively. A dual-kinase inhibitor with anti-cancer properties. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor, a mTOR inhibitor and an antineoplastic agent. It is a member of morpholines, a member of phenols, an organic heterotricyclic compound, a tertiary amino compound and an aromatic amine.


The molecule <smiles>CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)CN(C)C)C)[C@H](C)CO</smiles> <smiles>CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)CN(C)C)C)[C@H](C)CO</smiles> is 2-(dimethylamino)-N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NC(=O)NC2=O</smiles> is the xanthosine 5'-phosphate in which the 5'-phosphate is a triphosphate group. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a purine ribonucleoside 5'-triphosphate and a xanthosine 5'-phosphate. It is a conjugate acid of a XTP(3-).


The molecule <smiles>CN(C)C(=O)C[C@H]1CC[C@@H]2[C@@H](O1)COC[C@@H](CN2C(=O)C3=CC=NC=C3)O</smiles> <smiles>CN(C)C(=O)C[C@H]1CC[C@@H]2[C@@H](O1)COC[C@@H](CN2C(=O)C3=CC=NC=C3)O</smiles> is 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-[oxo(pyridin-4-yl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .


The molecule <smiles>C1=CC=C(C=C1)C2C(=O)C3=CC=CC=C3C2=O</smiles> is a beta-diketone and an aromatic ketone. It has a role as an anticoagulant. It derives from a hydride of an indane.


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


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)(O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO)O)O)OC5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@@]6(C[C@H]([C@H]([C@H](O6)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]7[C@H]([C@@H]([C@H]([C@H](O7)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A derivative having an alpha-D-Glc-(1->3)-L-alpha-D-Hep-(1->3)-4-O-H2PO3-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo moiety attached to the free primary hydroxy group of lipid A. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a glucosyl-heptosyl-4-phosphonatoheptosyl-(KDO)2-lipid A(8-).


The molecule <smiles>O([C@H]1[C@@H](O)[C@H](OC(O)[C@@H]1O)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@H]1[C@@H](O)[C@H](OC(O)[C@@H]1O)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> is A disaccharide that is D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-D-glucopyranosyl derivative. Its functional parent is D-galactopyranose . It is also related to or classified as alpha-D-glucoside  . It is also related to or classified as glycosylgalactose .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCCCC)O)O</smiles> is a mannosylated ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-4 of the long-chain base. It derives from an Ins-1-P-Cer(t18:0/26:0).


The molecule <smiles>CN(C)C(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC[C@@H](CN2C(=O)C3=CC=NC=C3)O</smiles> <smiles>CN(C)C(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC[C@@H](CN2C(=O)C3=CC=NC=C3)O</smiles> is 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[oxo(pyridin-4-yl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .


The molecule <smiles>CC(C)(C)NC1=NC(=NC(=N1)N)Cl</smiles> is a diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine substituted by a tert-butyl group at the amino nitrogen and a chloro group at position 6. It is metabolite of the herbicide terbutylazine. It has a role as a marine xenobiotic metabolite. It is a diamino-1,3,5-triazine and a chloro-1,3,5-triazine.


The molecule <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)OC)O[C@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)OC)O[C@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@@H](C)CO</smiles> is 2-fluoro-N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)OC)O[C@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)OC)O[C@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@H](C)CO</smiles> is 2-fluoro-N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CC(C)C1=CC(=CC(=C1NC(=S=O)NC(C)(C)C)C(C)C)OC2=CC=CC=C2</smiles> is a sulfoxide resulting from the oxidation of the thiourea sulfur group of diafenthiuron. It has a role as a proacaricide, a proinsecticide and an oxidative phosphorylation inhibitor. It is a thiourea acaricide, a thiourea insecticide, an aromatic ether and a sulfoxide. It derives from a diafenthiuron.


The molecule <smiles>[C@H]1(COP(OP([O-])([O-])=O)([O-])=O)C(=CC[C@@]2([C@]1(C)CCCC2(C)C)[H])C</smiles> <smiles>[C@H]1(COP(OP([O-])([O-])=O)([O-])=O)C(=CC[C@@]2([C@]1(C)CCCC2(C)C)[H])C</smiles> is trianion of drimenyl diphosphate; major microspecies at pH 7.3. Its functional parent is drimenol . It is also related to or classified as octahydronaphthalenes , sesquiterpenoid , organophosphate oxoanion .


The molecule <smiles>C[N+]1(CCCC(C1)NC(=O)CCCC(=O)O)CC2=CC=C(C=C2)C(=O)NCCO</smiles> is a piperidinium ion that is benzamide substituted on nitrogen by a 2-hydroxyethyl group and at the 4-position by a [3-(4-carboxybutanamido)-N-methylpiperidinio]methyl group. It has a role as a hapten. It is a piperidinium ion and a quaternary ammonium ion.


The molecule <smiles>CCOC(=O)C(C)C#N</smiles> <smiles>CCOC(=O)C(C)C#N</smiles> is ethyl 2-cyanopropionate. It is also related to or classified as ethyl ester  . It is also related to or classified as alpha-substituted cyanoacetate ester .


The molecule <smiles>CC1=C(C=C2C(=C1OC)CNC2=O)O</smiles> is a member of the class of isoindoles that is 6-hydroxy-4-methoxy-5-methyl-2,3-dihydro-1H-isoindol-1-one which is substituted at position 4, 5, and 6 by methoxy, methyl, and hydroxy groups, respectively. A secondary metabolite found in Aspergillus silvativus, Aspergillus nidulans and Alternaria cichorii, it is poisonous to Russian knapweed (Acroptilon repens). It has a role as a mycotoxin. It is a member of isoindoles and a member of phenols.


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC3CCCC3)O[C@H]1CN(C)C(=O)CN(C)C)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC3CCCC3)O[C@H]1CN(C)C(=O)CN(C)C)[C@H](C)CO</smiles> is N-[[(2R,3S)-8-(3-cyclopentylprop-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-(dimethylamino)-N-methylacetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCC(=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)O)NC(=O)CC)O)C(=O)O)O)NC(=O)CC)O)C(=O)O)O)NC(=O)CC)O)C(=O)O)O)NC(=O)CC)O)C(=O)O)O)(C(=O)O)O)O</smiles> is an N-propionylated alpha-(2->8)-linked homosialopolysaccharide consisting of five alpha-D-N-propionylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Pr-(2->]n where n = 5). It is an [8)-alpha-Neu5Pr-(2->]n and an amino pentasaccharide.


The molecule <smiles>C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)CN3CCOCC3)C=CC4=CC=CC=C4)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)CN3CCOCC3)C=CC4=CC=CC=C4)[C@@H](C)CO</smiles> is LSM-25428. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](OC2O)CO)O)O)O)O)O</smiles> is a disaccharide that is D-glucopyranose in which the hydroxy group at position 2 has been converted into the corresponding alpha-L-fucopyranoside. It is a glycoside, an alpha-L-fucoside and a glycosylglucose. It derives from a D-glucopyranose.


The molecule <smiles>CCOC(=O)C(C#N)C(C)=O</smiles> <smiles>CCOC(=O)C(C#N)C(C)=O</smiles> is ethyl 2-cyanoacetoacetate. It is also related to or classified as ethyl ester  . It is also related to or classified as alpha-substituted cyanoacetate ester .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC(CO)CO</smiles> is a monoacylglycerol 20:5 in which the acyl group specified at position 2 is (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid.


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC3CCCC3)O[C@@H]1CN(C)C(=O)CN(C)C)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC3CCCC3)O[C@@H]1CN(C)C(=O)CN(C)C)[C@@H](C)CO</smiles> is N-[[(2S,3S)-8-(3-cyclopentylprop-1-ynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-(dimethylamino)-N-methylacetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[As](=O)(O)O</smiles> is a member of arsonic acids, a one-carbon compound and an organoarsonic acid. It is a conjugate acid of a methylarsonate(1-).


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)OP(=O)([O-])[O-])O)O)O)O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)OP(=O)([O-])[O-])O)O)O)O</smiles> is scyllo-inositol 1-phosphate(2-). Its functional parent is scyllo-inositol . It is also related to or classified as inositol phosphate oxoanion .


The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)OC)O[C@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)OC)O[C@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@@H](C)CO</smiles> is 2-fluoro-N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C/C=[N+](/O)\\[O-]</smiles> is an aci-nitro compound that is the predominant form of ethylnitronate at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of an aci-nitroethane(1-). It is a tautomer of a nitroethane.


The molecule <smiles>C(SC#N)SC#N</smiles> is a member of the class of thiocyanates that is methane in which two of the hycrogens have been replaced by thiocyanato groups. Used as a biocide for the control of various pathogens and algae in industrial water systems and as a fungicide for the control of surface moulds and sapstain fungi on wood. It has a role as a fungicide and an antibacterial agent.


The molecule <smiles>C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)CN3CCOCC3)C=CC4=CC=CC=C4)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)CN3CCOCC3)C=CC4=CC=CC=C4)[C@H](C)CO</smiles> is LSM-25373. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1=CC=C(C=C1)[C@H]2[C@@H](N([C@@H]2C#N)C(=O)NC3=CC(=CC=C3)F)CO</smiles> <smiles>C1=CC=C(C=C1)[C@H]2[C@@H](N([C@@H]2C#N)C(=O)NC3=CC(=CC=C3)F)CO</smiles> is (2S,3R,4R)-2-cyano-N-(3-fluorophenyl)-4-(hydroxymethyl)-3-phenyl-1-azetidinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@H]5[C@H](OC(C5O)O)OC4=C1</smiles> is an aflatoxin B1 compound formed via enzymic epoxidation of aflatoxin B1 followed by non-enzymic hydrolysis. It derives from an aflatoxin B1.


The molecule <smiles>C1=C(C2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N)CN[C@@H]4[C@H]([C@H]([C@H]5[C@@H]4O5)O)O</smiles> is a 7-deazaguanine ribonucleoside obtained by formal epoxidation of the cyclohexene moiety of queuosine. It is a 7-deazaguanine ribonucleoside and an epoxide.


The molecule <smiles>OC[C@@H]([C@@H](CCCCCCCCCCCCCCC)O)NC(CCCCCCCCCCC/C=C\CCCCCCCC)=O</smiles> <smiles>OC[C@@H]([C@@H](CCCCCCCCCCCCCCC)O)NC(CCCCCCCCCCC/C=C\CCCCCCCC)=O</smiles> is N-(13Z-docosenoyl)-sphinganine. Its functional parent is erucate . It is also related to or classified as N-acylsphinganine  .


The molecule <smiles>C1=CC=C(C=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])O)O</smiles> is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfo groups of 4,5-dihydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid. It is a conjugate base of a 4,5-dihydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid.


The molecule <smiles>CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)CN(C)C)C)[C@@H](C)CO</smiles> <smiles>CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)CN(C)C)C)[C@@H](C)CO</smiles> is 2-(dimethylamino)-N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(CN)CO</smiles> is a member of the class of propanolamines that is propane with a hydroxy substituent at C-1 and an amino substituent at C-2, making it both a primary amine and a primary alcohol. It is a primary alcohol, a primary amine and a propanolamine.


The molecule <smiles>C1(=C([C@@H]([C@H](C(O1)O)O)O)O)C(O)=O</smiles> <smiles>C1(=C([C@@H]([C@H](C(O1)O)O)O)O)C(O)=O</smiles> is A member of the class of glucoronic acids that is beta-D-glucuronic acid which has been dehydrogenated to introduce a double bond between positions 4 and 5. It is also related to or classified as glucuronic acids , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>C1=CC=C(C=C1)CCC=O</smiles> is a benzene which is substituted by a 3-oxopropyl group at position 1. It has a role as a flavouring agent and a plant metabolite. It is an aldehyde and a member of benzenes. It derives from a benzene.


The molecule <smiles>CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)OC[C@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)OC[C@H]1C)C)OC)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CCC(=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@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)O)C</smiles> is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cholic acid. It derives from a cholic acid. It is a conjugate acid of a choloyl-CoA(4-).


The molecule <smiles>O=C1C2=C(O)C=3C(=C4C(O)=CC(CCCCC)=CC4=CC3)C=C2C(=O)C=5C1=C(O)C=C(O)C5</smiles> <smiles>O=C1C2=C(O)C=3C(=C4C(O)=CC(CCCCC)=CC4=CC3)C=C2C(=O)C=5C1=C(O)C=C(O)C5</smiles> is Bequinostatin D. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>C1[C@]2(C(C(CC1)(C)C)CC=C([C@@H]2COP(=O)(O)OP(O)(O)=O)C)C</smiles> <smiles>C1[C@]2(C(C(CC1)(C)C)CC=C([C@@H]2COP(=O)(O)OP(O)(O)=O)C)C</smiles> is substrate for drimenol synthase. It is a conjugate acid of (5S,9S,10S)-drim-7-en-11-yl diphosphate(3-) . It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)CN(C)C)C)[C@H](C)CO</smiles> <smiles>CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)CN(C)C)C)[C@H](C)CO</smiles> is 2-(dimethylamino)-N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(=O)N[C@@H](CCCC(=O)OP(=O)(O)O)C(=O)O</smiles> is an aminoacyl phosphate consisting of N-acetyl-L-2-aminoadipic acid having the phosphate group located at the 6-position. It derives from a L-2-aminoadipic acid. It is a conjugate acid of a N-acetyl-L-2-aminoadipate 6-phosphate(3-).


The molecule <smiles>CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)CN(C)C)C)[C@@H](C)CO</smiles> <smiles>CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)CN(C)C)C)[C@@H](C)CO</smiles> is 2-(dimethylamino)-N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(CCCCCCCCCC)CCC[C@H]([C@@H](O)[C@@H](NC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)CO)O</smiles> <smiles>C(CCCCCCCCCC)CCC[C@H]([C@@H](O)[C@@H](NC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)CO)O</smiles> is N-(13Z-docosenoyl)-phytosphingosine. Its functional parent is erucate . It is also related to or classified as N-acylphytosphingosine  .


The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)O</smiles> is a benzoate ester and a gallate ester. It derives from a gallic acid. It is a conjugate acid of a digallate.


The molecule <smiles>CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)CN(C)C)C)[C@@H](C)CO</smiles> <smiles>CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)CN(C)C)C)[C@@H](C)CO</smiles> is 2-(dimethylamino)-N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/[C@H]1[C@@H]([C@@]1(C)CC/C=C(\\C)/CCC=C(C)C)COP(=O)(O)O)/C)/C)C</smiles> is a triterpenyl phosphate that is presqualene in which the hydroxy hydrogen has been replaced by a monophosphate group. It is a triterpenoid and a triterpenyl phosphate.


The molecule <smiles>O=C1N(O)[C@@H](C(=O)N[C@H]1CC2CCCCC2)C[C@@]3(C4=C(C=CC=C4)N5[C@H]3N[C@H](C6=CC=CC=C6)CC5=O)C</smiles> <smiles>O=C1N(O)[C@@H](C(=O)N[C@H]1CC2CCCCC2)C[C@@]3(C4=C(C=CC=C4)N5[C@H]3N[C@H](C6=CC=CC=C6)CC5=O)C</smiles> is Haenamindole. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1CCCCCCC(=O)O)OO2)OO</smiles> is a member of the class of prostaglandins G that is 9alpha,11alpha-epidioxy-13-trans-prostenoic acid carrying an additional hydroperoxy substituent at the 15S-position. It has a role as a human metabolite. It is a prostaglandins G, a peroxol and an olefinic compound. It is a conjugate acid of a prostaglandin G1(1-).


The molecule <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)OC)O[C@@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)OC)O[C@@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@H](C)CO</smiles> is 2-fluoro-N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CN1CCC(CC1)CN2C3=CC=CC=C3SC4=CC=CC=C42</smiles> is a phenothiazine derivative in which 10H-phenothiazine has an N-methylpiperidin-4-ylmethyl substituent at the N-10 position. It has a role as a sedative and an antiemetic. It is a member of phenothiazines and a member of piperidines. It derives from a hydride of a 10H-phenothiazine.


The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)OC)O[C@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)OC)O[C@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@H](C)CO</smiles> is 2-fluoro-N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CC1=C(N=C(C=C1)NC(=O)C2(CC2)C3=CC4=C(C=C3)OC(O4)(F)F)C5=CC(=CC=C5)C(=O)O</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid with the aromatic amino group of 3-(6-amino-3-methylpyridin-2-yl)benzoic acid. Used for the treatment of cystic fibrosis. It has a role as a CFTR potentiator and an orphan drug. It is a member of benzoic acids, a member of pyridines, an aromatic amide, a member of cyclopropanes, a member of benzodioxoles and an organofluorine compound.


The molecule <smiles>CCCCC(=O)C(=O)O</smiles> is a straight-chain fatty acid consisting of hexanoic acid having an oxo group at position 2. It has a role as a human blood serum metabolite. It is a 2-oxo monocarboxylic acid, an oxo fatty acid, a medium-chain fatty acid and a straight-chain fatty acid. It derives from a hexanoic acid. It is a conjugate acid of a 2-oxohexanoate.


The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)OC)O[C@@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)OC)O[C@@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@H](C)CO</smiles> is 2-fluoro-N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CN(C)C(=O)Cc1c(nc2ccc(C)cn12)-c1ccc(C)cc1</smiles> <smiles>CN(C)C(=O)Cc1c(nc2ccc(C)cn12)-c1ccc(C)cc1</smiles> is an imidazo[1,2-a]pyridine compound having a 4-tolyl group at the 2-position, an N,N-dimethylcarbamoylmethyl group at the 3-position and a methyl substituent at the 6-position. It has the role of central nervous system depressant . It has the role of sedative . It has the role of GABA agonist . It is also related to or classified as imidazopyridine .


The molecule <smiles>COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC(=C(C(=C4)OC)OC)OC</smiles> is a lignan that consists of tetrahydro-1H,3H-furo[3,4-c]furan substituted by 3,4,5-trimethoxyphenyl and a 4-hydroxy-3,5-dimethoxyphenyl group at positions 4 and 1 respectively. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, a member of methoxybenzenes, a member of phenols and a furofuran.


The molecule <smiles>[O-]N=O</smiles> <smiles>[O-]N=O</smiles> is the nitrogen oxoanion formed by loss of a proton from nitrous acid. It has the role of human metabolite . It is also related to or classified as nitrogen oxoanion , reactive nitrogen species , monovalent inorganic anion .


The molecule <smiles>CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@H](C)CO</smiles> <smiles>CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@H](C)CO</smiles> is LSM-25384. It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCC1CC1CCCCCCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCCCC)O)C(=O)O</smiles> is a C78 alpha-mycolic acid having a C52 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a mycolic acid and a hydroxy fatty acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-12-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}dodecyl]hexacosanoate.


The molecule <smiles>CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)CN(C)C)C)[C@H](C)CO</smiles> <smiles>CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)CN(C)C)C)[C@H](C)CO</smiles> is 2-(dimethylamino)-N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(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)O</smiles> is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyhexacosanoic acid. It is a hydroxy fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from a 2-hydroxyhexacosanoic acid. It is a conjugate acid of a 2-hydroxyhexacosanoyl-CoA(4-).


The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-[(1Z)-octadecenyl]-2-oleoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-[(1Z)-octadecenyl]-2-oleoyl-sn-glycero-3-phosphate.


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC3CCCC3)O[C@H]1CN(C)C(=O)CN(C)C)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC3CCCC3)O[C@H]1CN(C)C(=O)CN(C)C)[C@@H](C)CO</smiles> is N-[[(2R,3S)-8-(3-cyclopentylprop-1-ynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-(dimethylamino)-N-methylacetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A glycosylgalactose comprising two beta-D-galactose units joined via a (1->6)-linkage. It is also related to or classified as beta-D-Galp-(1->6)-D-Galp  .


The molecule <smiles>CC1([C@@H](N[C@H](S1)C(C(=O)NCCCC[C@H](C(=O)O)N)NC(=O)[C@@H](C2=CC=C(C=C2)O)N)C(=O)O)C.C(CCN)C[C@H](C(=O)O)N</smiles> is poly-L-lysine (n > 40) in which 50-70% of the epsilon-amino groups are substituted with amoxicilloyl groups. It is a random copolymer, a thiazolidinemonocarboxylic acid, a polypeptide and an amino acid amide. It derives from an amoxicillin.


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC3CCCC3)O[C@@H]1CN(C)C(=O)CN(C)C)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC3CCCC3)O[C@@H]1CN(C)C(=O)CN(C)C)[C@@H](C)CO</smiles> is N-[[(2S,3R)-8-(3-cyclopentylprop-1-ynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-(dimethylamino)-N-methylacetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC</smiles> is a tetradecanoate ester (myristate ester) resulting from the formal condensation of the carboxy group of tetradecanoic acid (myristic acid) with the hydroxy group of tetradecan-1-ol (myristyl alcohol). Used as an emollient. It has a role as an algal metabolite. It is a wax ester and a tetradecanoate ester. It derives from a tetradecan-1-ol.


The molecule <smiles>ClC1=C(O)C=C2CC(=CC=C[C@@H](OC)[C@]3(OC)NC(O[C@H]([C@H](C=C(C(CC(N(C1=C2)[C@@H]4O[C@@H]([C@@H](OC(=O)N)[C@@H]([C@H]4O)OC)COC(=O)C)=O)OC(=O)NC)C)C)C3)=O)C</smiles> <smiles>ClC1=C(O)C=C2CC(=CC=C[C@@H](OC)[C@]3(OC)NC(O[C@H]([C@H](C=C(C(CC(N(C1=C2)[C@@H]4O[C@@H]([C@@H](OC(=O)N)[C@@H]([C@H]4O)OC)COC(=O)C)=O)OC(=O)NC)C)C)C3)=O)C</smiles> is 9-O-methyl-ansacarbamitocin A1. It is also related to or classified as O-acyl carbohydrate , fatty acid derivative .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)([O-])OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)O</smiles> is an inositol phosphomannosylinositol phosphophytoceramide(2-) having a 2-hydroxyhexacosanoyl group attached to the ceramide nitrogen. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-26:0).


The molecule <smiles>C(=O)([H])/C=C/CCCCCCCC/C=C\CCC</smiles> <smiles>C(=O)([H])/C=C/CCCCCCCC/C=C\CCC</smiles> is (2E,12Z)-hexadecadienal. Its functional parent is sphinga-4E,14Z-dienine-1-phosphate(1-) . It is also related to or classified as trans-2,3-unsaturated fatty aldehyde  .


The molecule <smiles>C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC([C@H]([C@H]5O)O)(C)C)C)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)[O-])O)O)O</smiles> is a monocarboxylic acid anion that results from the removal of a proton from the carboxy group of soyasapogenol A 3-O-beta-glucuronide. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a soyasapogenol A 3-O-beta-glucuronide.


The molecule <smiles>CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@@H](C)CO</smiles> <smiles>CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@@H](C)CO</smiles> is LSM-25525. It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\\OC)/C3=CSC(=N3)N)SC1)C(=O)[O-]</smiles> is a cephalosporin carboxylic acid anion having acetoxymethyl and [2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side-groups, formed by proton loss from the carboxy group of the cephalosporin cefotaxime. It is a conjugate base of a cefotaxime.


The molecule <smiles>CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@H](C)CO</smiles> <smiles>CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@H](C)CO</smiles> is LSM-25515. It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC3CCCC3)O[C@@H]1CN(C)C(=O)CN(C)C)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC3CCCC3)O[C@@H]1CN(C)C(=O)CN(C)C)[C@H](C)CO</smiles> is N-[[(2S,3R)-8-(3-cyclopentylprop-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-(dimethylamino)-N-methylacetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


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


The molecule <smiles>CCNc1cc(cc2ccccc12)C(c1ccc(cc1)N(CC)CC)=C1C=CC(C=C1)=[N+](CC)CC</smiles> <smiles>CCNc1cc(cc2ccccc12)C(c1ccc(cc1)N(CC)CC)=C1C=CC(C=C1)=[N+](CC)CC</smiles> is cascade blue. It has the role of fluorochrome . It is also related to or classified as aminonaphthalene .


The molecule <smiles>O([C@@H]1O[C@@H]([C@H](O)[C@@H]([C@H]1O)O)CO)[C@H]2[C@H](O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)[C@@H](O)C(O[C@@H]2CO)O</smiles> <smiles>O([C@@H]1O[C@@H]([C@H](O)[C@@H]([C@H]1O)O)CO)[C@H]2[C@H](O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)[C@@H](O)C(O[C@@H]2CO)O</smiles> is A trisaccharide that is lactose in which the hydroxy group at position 3 of the glucosyl moiety has undergone formal condensation with the anomeric hydroxy group of fucose (6-deoxy-L-galactose) to give the corresponding glycoside. Found in human milk. It has the role of human metabolite . Its functional parent is lactose . It is also related to or classified as trisaccharide .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCC(C(=O)[O-])O</smiles> is a 2-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of 2-hydroxygondoic acid; major species at pH 7.3. It is a conjugate base of a 2-hydroxygondoic acid.


The molecule <smiles>[H]C(=O)c1nc2ccccc2cc1C(=O)c1ccc(cc1)C(O)=O</smiles> <smiles>[H]C(=O)c1nc2ccccc2cc1C(=O)c1ccc(cc1)C(O)=O</smiles> is CBQCA reagent. It has the role of fluorochrome . It is also related to or classified as benzoic acids , quinolines .


The molecule <smiles>C[N+](C)(C)[O-]</smiles> is a tertiary amine oxide resulting from the oxidation of the amino group of trimethylamine. It has a role as an osmolyte, a metabolite and an Escherichia coli metabolite. It derives from a trimethylamine.


The molecule <smiles>CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@@H](C)CO</smiles> <smiles>CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@@H](C)CO</smiles> is LSM-25537. It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCCCCCCCCC</smiles> is a palmitate ester resulting from the formal condensation of the carboxy group of palmitic acid with the hydroxy group of nonan-1-ol. It has a role as a bacterial metabolite. It is a hexadecanoate ester and a wax ester. It derives from a nonan-1-ol.


The molecule <smiles>CC(C)[C@H](C(=O)O)O</smiles> is the R-enantiomer of 2-hydroxy-3-methylbutyric acid. It derives from a D-valine. It is a conjugate acid of a (R)-2-hydroxy-3-methylbutyrate. It is an enantiomer of a (S)-2-hydroxy-3-methylbutyric acid.


The molecule <smiles>[N]=O</smiles> <smiles>[N]=O</smiles> is A nitrogen oxide which is a free radical, each molecule of which consists of one nitrogen and one oxygen atom. It has the role of neurotransmitter . It has the role of bronchodilator agent . It has the role of vasodilator agent . It has the role of radical scavenger . It has the role of signalling molecule . It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as nitrogen oxide , inorganic radical , reactive nitrogen species .


The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is A glycosylsphingoid consisting of sphingosine having a beta-D-galactosyl residue attached at the 1-position. It has the role of human metabolite . Its functional parent is sphingosine . Its functional parent is sphing-4-enine . It is also related to or classified as glycosylsphingoid .


The molecule <smiles>OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F</smiles> <smiles>OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F</smiles> is A member of the class of  triazoles that is propan-2-ol substituted at position 1 and 3 by 1H-1,2,4-triazol-1-yl groups and at position 2 by a 2,4-difluorophenyl group. It is an antifungal drug used for the treatment of mucosal candidiasis and for systemic infections including systemic candidiasis, coccidioidomycosis, and cryptococcosis. It has the role of xenobiotic . It has the role of P450 inhibitor . It has the role of environmental contaminant . Its functional parent is 1,3-difluorobenzene . It is also related to or classified as tertiary alcohol  . It is also related to or classified as difluorobenzene  . It is also related to or classified as conazole antifungal drug , triazole antifungal drug .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is N-[(4R,7S,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]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[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O</smiles> is an amino trisaccharide that is alpha-D-galactopyranose in which the hydroxy groups at positions 2 and 3 have been glycosylated by alpha-L-fucopyranosyl and 2-acetamido-alpha-D-galactopyranosyl groups, respectively. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-D-GalpNAc-(1->3)-alpha-D-Galp.


The molecule <smiles>C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)CN3CCOCC3)C=CC4=CC=CC=C4)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)CN3CCOCC3)C=CC4=CC=CC=C4)[C@@H](C)CO</smiles> is LSM-25381. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CN1C=CC(=O)N(C1=O)C</smiles> is a pyrimidone that is uracil with methyl group substituents at positions 1 and 3. It has a role as a metabolite. It derives from a uracil.


The molecule <smiles>O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1</smiles> <smiles>O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1</smiles> is (2R,3S,4S)-leucocyanidin. It is also related to or classified as (2R,3S,4S)-leucoanthocyanidin  . It is also related to or classified as leucocyanidin  .


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


The molecule <smiles>CCCCCCCC/C=C\\C/C=C\\C/C=C\\CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1,2-diacyl-sn-glycerol in which the acyl groups positions 1 and 2 are specified as alpha-linolenoyl and (5Z,8Z,11Z)-icosatrienoyl respectively. It has a role as a human blood serum metabolite. It is a 1,2-diacyl-sn-glycerol and a diacylglycerol 38:6. It derives from a (5Z,8Z,11Z)-icosatrienoic acid and an alpha-linolenic acid.


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


The molecule <smiles>CC1=CCC(C1(C)C)C2=CCC(CC2)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>C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)CN3CCOCC3)C=CC4=CC=CC=C4)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)CN3CCOCC3)C=CC4=CC=CC=C4)[C@H](C)CO</smiles> is LSM-25555. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OC(=O)[C@@H](NCC(O)=O)C</smiles> <smiles>OC(=O)[C@@H](NCC(O)=O)C</smiles> is an L-alanine derivative that is L-alanine in which one of the hydrogens of the amino group is replaced by a carboxymethyl group. It is a marine metabolite which acts as a fish attractant. It has the role of animal metabolite . It has the role of marine metabolite . Its functional parent is iminodiacetic acid . It is also related to or classified as amino dicarboxylic acid , L-alanine derivative .


The molecule <smiles>CCS(=O)(=O)O.CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)N=C(C3=CC=CC=C3)C4=C(NC5=C4C=CC(=C5)C(=O)OC)O</smiles> is an organosulfonate salt obtained by combining nintedanib with one molar equivalent of ethanesulfonic acid. A kinase inhibitor used for the treatment of idiopathic pulmonary fibrosis and cancer. It has a role as an angiogenesis inhibitor, an antineoplastic agent, a fibroblast growth factor receptor antagonist, a tyrosine kinase inhibitor and a vascular endothelial growth factor receptor antagonist. It contains a nintedanib(1+).


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)CF)O</smiles> is an acyl-CoA oxoanion that results from the removal of four protons from the phosphate groups of fluoroacetyl-CoA. Protonated to pH 7.3. It is a conjugate base of a fluoroacetyl-CoA.


The molecule <smiles>[Na+].CCCCCC([O-])=O</smiles> <smiles>[Na+].CCCCCC([O-])=O</smiles> is an organic sodium salt resulting from the replacement of the proton from the carboxy group of hexanoic acid by a sodium ion. It has the role of human metabolite . It is also related to or classified as organic sodium salt .


The molecule <smiles>Cn1c2ccccc2c2c3C(=O)NCc3c3c4ccccc4n(CCC#N)c3c12</smiles> <smiles>Cn1c2ccccc2c2c3C(=O)NCc3c3c4ccccc4n(CCC#N)c3c12</smiles> is Goe 6976. It has the role of EC 2.7.11.13 (protein kinase C) inhibitor . It is also related to or classified as organic heterohexacyclic compound , indolocarbazole .


The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\CCCCCCCC(=O)[O-])O</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of 13S-HOTrE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a long-chain fatty acid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a 13(S)-HOTrE.


The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)OC)O[C@@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)OC)O[C@@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@@H](C)CO</smiles> is 2-fluoro-N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C[C@H]1C[C@@H]2[C@H](C[C@]3([C@H]1CCC3=O)C)C(=C)C(=O)O2</smiles> is a pseudoguaianolide that is decahydroazuleno[6,5-b]furan-2(3H)-one substituted by an oxo group at position 5, methyl groups at positions 4a and 8 and a methylidene group at position 3. It has been isolated from the aerial parts of Inula hupehensis. It has a role as an anti-inflammatory agent, a plant metabolite and a metabolite. It is a pseudoguaianolide, a gamma-lactone, a cyclic ketone and an organic heterotricyclic compound.


The molecule <smiles>CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4F)CC(=O)OC</smiles> <smiles>CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4F)CC(=O)OC</smiles> is 2-[(2R,4aR,12aR)-8-[[(2-fluorophenyl)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@H]5C4=C[C@@H](C67[C@]5(CC[C@@]6([C@](OC7=O)(C)C(=O)CCC(C)(C)O)O)C)O)C)OS(=O)(=O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)OC)O)O</smiles> is a triterpenoid saponin that is a tetrasaccharide derivative of 3,12,17,25-tetrahydroxy-18,20-epoxylanost-9(11)-ene-18,22-dione. It is a triterpenoid saponin, a tetrasaccharide derivative and a heterocyclyl sulfate. It is a conjugate acid of a holothurin A3(1-). It derives from a hydride of a lanostane.


The molecule <smiles>CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc1cc(NS(=O)(=O)c2ccc(c(c2)S([O-])(=O)=O)C2=c3cc4CCC[N+]5=c4c(CCC5)c3Oc3c4CCCN5CCCc(cc23)c45)ccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O</smiles> <smiles>CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc1cc(NS(=O)(=O)c2ccc(c(c2)S([O-])(=O)=O)C2=c3cc4CCC[N+]5=c4c(CCC5)c3Oc3c4CCCN5CCCc(cc23)c45)ccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O</smiles> is calcium crimson. It has the role of fluorochrome .  It is also related to or classified as sulfonamide  . It is also related to or classified as ammonium betaine .


The molecule <smiles>CCOC(=O)C(C#N)c1ccccc1</smiles> <smiles>CCOC(=O)C(C#N)c1ccccc1</smiles> is an alpha-substituted cyanoacetate ester that consists of ethyl cyanoacetate bearing an alpha-phenyl substituent. It is also related to or classified as ethyl ester  . It is also related to or classified as alpha-substituted cyanoacetate ester .


The molecule <smiles>CC(=CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O)C</smiles> is dianion of N(6)-(dimethylallyl)adenosine 5'-phosphate arising from deprotonation of both OH groups of the phosphate. It is a conjugate base of a N(6)-(dimethylallyl)adenosine 5'-monophosphate.


The molecule <smiles>[Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OCC)ccc2ccccc12)C([O-])=O</smiles> <smiles>[Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OCC)ccc2ccccc12)C([O-])=O</smiles> is nafcillin sodium monohydrate. It is also related to or classified as hydrate , organic sodium salt .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)CO)O)O)O)O</smiles> is a trisaccharide that is alpha-D-galactopyranose in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding beta-D-glucopyranosides. It is a trisaccharide and a beta-D-glucoside.


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC3CCCC3)O[C@H]1CN(C)C(=O)CN(C)C)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC3CCCC3)O[C@H]1CN(C)C(=O)CN(C)C)[C@H](C)CO</smiles> is N-[[(2R,3R)-8-(3-cyclopentylprop-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-(dimethylamino)-N-methylacetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N(C)C)O.Cl</smiles> is a hydrochloride resulting from the reaction of aclacinomycin T with an equimolar amount of hydrogen chloride. It has a role as an antineoplastic agent and an antimicrobial agent. It contains an aclacinomycin T(1+).


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> is an amino disaccharide consisting of N-acetyl-D-glucosamine having a beta-D-galactosyl residue attached at the 6-position. It is also related to or classified as amino disaccharide , glucosamine oligosaccharide .


The molecule <smiles>CON1C=C(C2=CC=CC=C21)C/C(=N/OS(=O)(=O)[O-])/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is an indolylmethylglucosinolate that is the conjugate base of neoglucobrassicin, obtained by deprotonation of the sulfo group. It is a conjugate base of a neoglucobrassicin.


The molecule <smiles>C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)CN3CCOCC3)C=CC4=CC=CC=C4)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)CN3CCOCC3)C=CC4=CC=CC=C4)[C@@H](C)CO</smiles> is LSM-25387. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@H](C)CO</smiles> <smiles>CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@H](C)CO</smiles> is LSM-25598. It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>CCCCC/C=C\\C[C@H](/C=C/C=C\\C/C=C\\CCCC(=O)O)OO</smiles> is a HPETE that is (5Z,8Z,10E,12R,14Z)-icosa-5,8,10,14-tetraenoic acid with the hydroperoxy group located at position 12 (the R-enantiomer). It has a role as a mouse metabolite. It derives from an icosa-5,8,10,14-tetraenoic acid. It is a conjugate acid of a 12(R)-HPETE(1-). It is an enantiomer of a 12(S)-HPETE.


The molecule <smiles>CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@@H](C)CO</smiles> <smiles>CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@@H](C)CO</smiles> is LSM-25565. It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>O(C(=O)C(C(O)=O)(C)N)C</smiles> <smiles>O(C(=O)C(C(O)=O)(C)N)C</smiles> is A dicarboxylic acid monoester that is alanine in which the hydrogen at position 2 is substituted by a methoxycarbonyl group.  It is also related to or classified as methyl ester  .  It is also related to or classified as alpha-amino acid ester  . It is also related to or classified as alanine derivative , dicarboxylic acid monoester .


The molecule <smiles>CC(CCC=C(C)C)CC=O</smiles> is a monoterpenoid, the main component of citronella oil which gives it its distinctive lemon aroma. It has a role as a metabolite and an antifungal agent. It is a monoterpenoid and an aldehyde.


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


The molecule <smiles>C(CC(C(F)F)(C(=O)O)N)CN</smiles> is a fluoroamino acid that is ornithine substituted by a difluoromethyl group at position 2. It has a role as a trypanocidal drug. It is a fluoroamino acid and an alpha-amino acid. It derives from an ornithine.


The molecule <smiles>C1=C2C(=CNC2=CC=C1C[C@@H]3NC(=O)OC3)CCN(C)C</smiles> <smiles>C1=C2C(=CNC2=CC=C1C[C@@H]3NC(=O)OC3)CCN(C)C</smiles> is A member of the class of tryptamines that is N,N-dimethyltryptamine in which the hydrogen at position 5 of the indole ring has been replaced by a [(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl group. A serotonin 5-HT1 B and D receptor agonist, it is used for the treatment of migraine. It has the role of anti-inflammatory drug . It has the role of serotonergic agonist . It has the role of vasoconstrictor agent . Its functional parent is N,N-dimethyltryptamine . It is also related to or classified as tryptamines , oxazolidinone .


The molecule <smiles>COC1=C(N=CN=C1OC)NS(=O)(=O)C2=CC=C(C=C2)N</smiles> is a sulfonamide consisting of pyrimidine having methoxy substituents at the 5- and 6-positions and a 4-aminobenzenesulfonamido group at the 4-position. In combination with the antiprotozoal pyrimethamine (CHEBI:8673) it is used as an antimalarial. It has a role as an antibacterial drug and an antimalarial. It is a sulfonamide and a member of pyrimidines.


The molecule <smiles>CC(C)=CCC\C(C)=C\Cc1c(O)cc2oc(cc(=O)c2c1O)-c1ccccc1</smiles> <smiles>CC(C)=CCC\C(C)=C\Cc1c(O)cc2oc(cc(=O)c2c1O)-c1ccccc1</smiles> is A dihydroxyflavone that is chrysin substituted by a geranyl group at position 6. Its functional parent is chrysin .  It is also related to or classified as 7-hydroxyflavonol  . It is also related to or classified as dihydroxyflavone .


The molecule <smiles>C[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CCP(=O)(C)O)N</smiles> is a tripeptide comprising one L-phosphinothricyl and two L-alanyl units joined in sequence. It has a role as a bacterial metabolite and an antimicrobial agent. It is a tripeptide and a member of phosphinic acids.


The molecule <smiles>CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC2=CC=CC(=C2)[N+](C)(C)C.[Br-].[Br-]</smiles> is the methobromide salt of the N,N'-bis[3-(dimethylamino)phenyl carbamate] derivative of 2,13-diazatetradecane. It is an inhibitor of acetylcholinesterase and pseudocholinesterase, with a long duration of action. It is used in the treatment of chronic open-angle glaucoma: in the eye, it causes constriction of the iris sphincter muscle and the ciliary muscle, facilitating the outflow of the aqueous humor and so reducing intraocular pressure. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a quaternary ammonium salt, a bromide salt and a carbamate ester. It contains a demarcarium.


The molecule <smiles>C[C@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> <smiles>C[C@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-41314. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[Ni+3]</smiles> is a nickel cation in which the nickel carries a triple positive charge. It is a metal cation allergen, a nickel cation and a monoatomic trication.


The molecule <smiles>O=C1N2O[C@H]3NC=4C=CC=CC4[C@@]3(O)C[C@H]2C(=O)N[C@H]1CC5=CC=CC=C5</smiles> <smiles>O=C1N2O[C@H]3NC=4C=CC=CC4[C@@]3(O)C[C@H]2C(=O)N[C@H]1CC5=CC=CC=C5</smiles> is Raistrickindole A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC1=CC(=C(C=C1)N)[N+](=O)[O-]</smiles> is a C-nitro compound in which the nitro compound is ortho to the amino group and meta to the methyl group of p-toluidine. It derives from a p-toluidine.


The molecule <smiles>CCN(C[C@@H]1[C@H]([C@@H](N1)CO)C2=CC=C(C=C2)C3=CCCC3)C(=O)C4=CN=CC=C4</smiles> <smiles>CCN(C[C@@H]1[C@H]([C@@H](N1)CO)C2=CC=C(C=C2)C3=CCCC3)C(=O)C4=CN=CC=C4</smiles> is N-[[(2S,3R,4R)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-ethyl-3-pyridinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCC(=O)NC1=C2SSC=C2N(C)C1=O</smiles> <smiles>CCC(=O)NC1=C2SSC=C2N(C)C1=O</smiles> is A dithiolopyrrolone antibiotic that is 4,5-dihydro[1,2]dithiolo[4,3-b]pyrrole in which the hydrogens at positions 4,5 and 6 have been replaced by methyl, oxo and propanoylamino groups, respectively. It is a moderate antimicrobial by-product of the thiolutin fermentation in various Streptomyces species. It has the role of antibacterial agent . It has the role of EC 2.7.7.6 (RNA polymerase) inhibitor . It has the role of angiogenesis inhibitor . It has the role of bacterial metabolite . It is also related to or classified as secondary carboxamide  . It is also related to or classified as dithiolopyrrolone antibiotic  .


The molecule <smiles>CC(C)C1=CC(=C2C(=C1OC)CC[C@H]3[C@]2(CCC(=O)[C@@]3(C)CO)C)O</smiles> is a tricyclic diterpenoid having formula C21H30O4, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is a tricyclic diterpenoid, an aromatic ether, a cyclic ketone, a member of phenols and a primary alcohol.


The molecule <smiles>CC1=CC(=C(C=C1)C)OCC2=CC=CC=C2/C(=N\\OC)/C(=O)NC</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2E)-{2-[(2,5-dimethylphenoxy)methyl]phenyl}(methoxyimino)acetic acid with the amino group of methylamine. A fungicide used for disease control in cereals, vegetables and turf. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an oxime O-ether, an aromatic ether, a monocarboxylic acid amide, an amide fungicide and a methoxyiminoacetamide strobilurin antifungal agent.


The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is the 3beta-stereoisomer of 3-hydroxy-5beta-pregnan-20-one. It has a role as a human metabolite and a mouse metabolite. It is a 3-hydroxy-5beta-pregnan-20-one and a 3beta-hydroxy steroid.


The molecule <smiles>[C-]#N</smiles> is a pseudohalide anion that is the conjugate base of hydrogen cyanide. It has a role as an EC 1.9.3.1 (cytochrome c oxidase) inhibitor. It is a conjugate base of a hydrogen cyanide and a hydrogen isocyanide.


The molecule <smiles>CC(C)NC(=O)N1[C@H]([C@H](C12CN(C2)CC3=CC(=CC(=C3)F)F)C4=CC=CC=C4)CO</smiles> <smiles>CC(C)NC(=O)N1[C@H]([C@H](C12CN(C2)CC3=CC(=CC(=C3)F)F)C4=CC=CC=C4)CO</smiles> is (2R,3R)-6-[(3,5-difluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-N-propan-2-yl-1,6-diazaspiro[3.3]heptane-1-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


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)CC4CCCCC4</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)CC4CCCCC4</smiles> is N-[(3S,9S,10S)-9-[[cyclohexylmethyl(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>CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC([O-])=O)C([O-])=O</smiles> <smiles>CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC([O-])=O)C([O-])=O</smiles> is A peptide anion obtained by deprotonation of the two carboxy groups of N-acetyl-L-seryl-L-aspartic acid; major species at pH 7.3. It is also related to or classified as peptide anion .


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)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)CO)CO)O)O</smiles> is an amino trisaccharide consisting of a 2-acetamido-beta-D-mannopyranose residue and two alpha-D-glucopyranose residues joined together in sequence by (1->4)-glycosidic bonds.


The molecule <smiles>C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)N)O</smiles> is a tetrapeptide composed of L-aspartic acid, L-methionine, L-threonine and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-methionine, a L-threonine and a L-proline.


The molecule <smiles>CC(=O)Nc1ccc(cc1)C([O-])=O</smiles> <smiles>CC(=O)Nc1ccc(cc1)C([O-])=O</smiles> is an amidobenzoate that is the conjugate base of 4-acetamidobenzoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as amidobenzoate .


The molecule <smiles>CC(=O)NC1=C2SSC=C2NC1=O</smiles> <smiles>CC(=O)NC1=C2SSC=C2NC1=O</smiles> is A dithiolopyrrolone antibiotic that is 4,5-dihydro[1,2]dithiolo[4,3-b]pyrrole in which the hydrogens at positions 5 and 6 have been replaced by oxo and acetamido groups, respectively. It is an inhibitor of DNA-dependent RNA polymerase, and exhibits antibacterial and antitumour properties. It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of EC 2.7.7.6 (RNA polymerase) inhibitor . It has the role of chelator . It has the role of marine metabolite . It has the role of bacterial metabolite . It is also related to or classified as dithiolopyrrolone antibiotic  . It is also related to or classified as acetamides .


The molecule <smiles>CCCCCCCCCCCCCCOC1=CC=C(O1)C(=O)O</smiles> is a member of the class of furans that is 2-furoic acid in which the hydrogen at position 5 is replaced by a tetradecyloxy group. It has a role as an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor, a PPARalpha agonist, an antineoplastic agent and an apoptosis inducer. It is a furoic acid and an aromatic ether. It derives from a 2-furoic acid.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> is N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)C4SC(=C(C(=O)N)C(=O)O)S4)OC)SC2)C(=O)O</smiles> is a semi-synthetic second-generation cephamycin antibiotic with [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl, methoxy and {[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino groups at the 3, 7alpha, and 7beta positions, respectively, of the cephem skeleton. It is resistant to a wide range of beta-lactamases and is active against a broad spectrum of aerobic and anaerobic Gram-positive and Gram-negative microorganisms. It has a role as an antibacterial drug. It is a conjugate acid of a cefotetan(2-).


The molecule <smiles>CC(=O)N1[C@@H]([C@@H](C12CN(C2)C(=O)CC3=CC=CC=C3)C4=CC=CC=C4)CO</smiles> <smiles>CC(=O)N1[C@@H]([C@@H](C12CN(C2)C(=O)CC3=CC=CC=C3)C4=CC=CC=C4)CO</smiles> is 1-[(2S,3S)-1-acetyl-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-2-phenylethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>COC1=CC=CC=C1NC(=O)N2CCCCN3[C@H](C2)[C@H]([C@H]3CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> <smiles>COC1=CC=CC=C1NC(=O)N2CCCCN3[C@H](C2)[C@H]([C@H]3CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> is (8S,9R,10S)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>C[C@H]1[C@@H](N=C(O1)C2=C(C(=CC=C2)O)O)C(=O)NCCCN(CCCNC(=O)C3=C(C(=CC=C3)O)O)C(=O)[C@@H]4[C@H](OC(=N4)C5=C(C(=CC=C5)O)O)C</smiles> is a catecholate siderophore produced exclusively by Vibrio cholerae. It contains three molecules of 2,3-dihydroxybenzoate linked either directly or through L-threonine residues to the polyamine norspermidine. It has a role as a siderophore. It is a member of 1,3-oxazoles and a secondary carboxamide.


The molecule <smiles>C/C/1=C\\C[C@H]2[C@H](C/C(=C/[C@H](C/C(=C/CC1)/C)O)/C)OC(=O)C2=C</smiles> is a cembrane diterpenoid isolated from the soft coral Lobophytum crassum and shown to have anti-inflammatory and antineoplastic activity. It has a role as an anti-inflammatory agent, an antineoplastic agent and a coral metabolite. It is a cembrane diterpenoid, a gamma-lactone and a secondary alcohol.


The molecule <smiles>[O-]c1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>[O-]c1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O</smiles> is A phenolate anion resulting from deprotonation of the phenolic hydroxy group of picric acid. It is also related to or classified as phenolate anion .


The molecule <smiles>CN1C(=O)C(NC(C)=O)=C2SSC=C12</smiles> <smiles>CN1C(=O)C(NC(C)=O)=C2SSC=C12</smiles> is A dithiolopyrrolone antibiotic that is 4,5-dihydro[1,2]dithiolo[4,3-b]pyrrole in which the hydrogens at positions 4,5 and 6 have been replaced by methyl, oxo and acetamido groups, respectively. It is a potent inhibitor of RNA polymerases, inhibits the angiogenesis of human umbilical vein endothelial cells, and also inhibits JAMM metalloproteases. It has the role of toxin . It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of antifungal agent . It has the role of EC 2.7.7.6 (RNA polymerase) inhibitor . It has the role of chelator . It has the role of protein synthesis inhibitor . It has the role of angiogenesis inhibitor . It has the role of marine metabolite . It has the role of bacterial metabolite . Its functional parent is holomycin . It is also related to or classified as dithiolopyrrolone antibiotic  . It is also related to or classified as acetamides .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)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[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)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[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O</smiles> is a high-mannose oligosaccharide consisting of alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc. It is a high-mannose oligosaccharide, a glucosamine oligosaccharide and a polysaccharide derivative. It derives from a Glc(a1-3)Man(a1-2)Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc.


The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)NC(=O)CNC(=O)CN</smiles> is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of glycylglycine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide.