The molecule <smiles>C1C2CN(CN2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)NC(CCC(=O)[O-])C(=O)[O-]</smiles> is an ionic macromolecule consisting of (6R)-5,10-methylenetetrahydrofolate(2-) with an arbitrary number of glutamate residues attached as a polypeptide to the single existent one. It derives from a (6R)-5,10-methylenetetrahydrofolate(2-).


The molecule <smiles>O=C1O[C@@H]2O[C@@]32[C@@H]1C[C@](OC)([C@H]4CC(C[C@H]4[C@@H]3O)(C)C)C</smiles> <smiles>O=C1O[C@@H]2O[C@@]32[C@@H]1C[C@](OC)([C@H]4CC(C[C@H]4[C@@H]3O)(C)C)C</smiles> is (1S,2S,3R,7S,8S,10S,13S)-2-hydroxy-8-methoxy-5,5,8-trimethyl-12,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-11-one. It is also related to or classified as epoxide  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C1=CC=C(C=C1)C2=C(C2=O)C3=CC=CC=C3</smiles> is a cyclopropenone compound having phenyl substituents at the 2- and 3-positions. It has a role as a photosensitizing agent, a hapten and a drug allergen.


The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@H]1CCCCC(O)=O</smiles> <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@H]1CCCCC(O)=O</smiles> is A prostanoid that is prostaglandin F1alpha lacking two methylenes in the carboxyalkyl chain and having inverted stereochemistry at the 8-position. Its functional parent is prostaglandin F1alpha . It is also related to or classified as prostanoid  .


The molecule <smiles>C(CC[NH3+])CC(=O)C(=O)[O-]</smiles> is zwitterionic form of 6-amino-2-oxohexanoic acid arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a 6-amino-2-oxohexanoic acid.


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C4C(OC2C5=CC=C(O)C=C5)=CC(=[OH+])C=C4OC(=C3)C(O)=O)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C4C(OC2C5=CC=C(O)C=C5)=CC(=[OH+])C=C4OC(=C3)C(O)=O)CO</smiles> is 5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H](CC2=CNC3=C2C=C(Cl)C=C3)NC(=O)C(NC(=O)[C@H](CCCN)NC1=O)C(O)C(N)=O)C(C)C</smiles> <smiles>CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H](CC2=CNC3=C2C=C(Cl)C=C3)NC(=O)C(NC(=O)[C@H](CCCN)NC1=O)C(O)C(N)=O)C(C)C</smiles> is A homodetic cyclic peptide found in several Streptomyces species, consisting of 3-hydroxyasparagine, L-ornithine, L-isoleucine, D-leucine, D-valine and 5-chloro-L-tryptophan joined in sequence in a cyclic arrangement by peptide linkages. It exhibits antibacterial properties. It has the role of antibacterial agent . It has the role of bacterial metabolite . It is also related to or classified as homodetic cyclic peptide , chloroindole .


The molecule <smiles>O=C(O)C[C@@H](O)/C=C/C=C/C=C/[C@H]([C@@H](O)[C@@H](C[C@H]([C@H](O)CC(=O)C1=CC=C(N)C=C1)C)C)C</smiles> <smiles>O=C(O)C[C@@H](O)/C=C/C=C/C=C/[C@H]([C@@H](O)[C@@H](C[C@H]([C@H](O)CC(=O)C1=CC=C(N)C=C1)C)C)C</smiles> is Mohangic acid A. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>C(CCCCCCCC)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> <smiles>C(CCCCCCCC)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> is A sphingomyelin 34:1 obtained by formal condensation of the carboxy group of octadecanoic acid with the amino group of hexadecasphingosine-1-phosphocholine. It has the role of Papio hamadryas metabolite . Its functional parent is octadecanoic acid . Its functional parent is hexadecasphing-4-enine . It is also related to or classified as sphingomyelin 34:1  .


The molecule <smiles>O[C@H]1[C@]2([C@]([C@]3([C@](C1)(C(=O)CC3)C)[H])(CCC=4[C@@]2(CCC(=O)C4)C)[H])[H]</smiles> <smiles>O[C@H]1[C@]2([C@]([C@]3([C@](C1)(C(=O)CC3)C)[H])(CCC=4[C@@]2(CCC(=O)C4)C)[H])[H]</smiles> is 11b-Hydroxyandrost-4-ene-3,17-dione. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)c(O)c1</smiles> <smiles>Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)c(O)c1</smiles> is A tetrahydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 7, 3' and 4' respectively. It is also related to or classified as tetrahydroxyflavanone , 3'-hydroxyflavanones .


The molecule <smiles>CC(=O)N(CCC[C@@H](C(=O)N[C@@H](CCCN(C(=O)C)O)C(=O)N[C@@H](CCCN(C(=O)C)O)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@@H]([C@@H]1[C@@H]([C@H]([C@@H](S1)N2C=CC(=N)N(C2=O)C)O)O)O)C(=O)O)N)O</smiles> is a member of the class of desferrialbomycins that is desferrialbomycin delta1 in which the oxo group at position 4 of the pyrimidone moiety is replaced by an imino group. The iron(III) complex of desferrialbomycin epsilon is the antibiotic albomycin epsilon. It is a conjugate acid of a desferrialbomycin epsilon(3-).


The molecule <smiles>OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CNC[C@H]2O</smiles> <smiles>OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CNC[C@H]2O</smiles> is A member of the class of coformycins that is coformycin in which the hydroxy group at position 2' is replaced with a hydrogen. It is a drug used for the treatment of hairy cell leukaemia. It has the role of antimetabolite . It has the role of antineoplastic agent . It has the role of EC 3.5.4.4 (adenosine deaminase) inhibitor . It has the role of Aspergillus metabolite . It has the role of bacterial metabolite . It is also related to or classified as coformycins .


The molecule <smiles>C1=2NC(C=C3N=C(C=C4NC(=CC5=NC(=C1)C(=C5CC(=O)[O-])CCC([O-])=O)C(=C4CC(=O)[O-])CCC(=O)[O-])C(=C3CC(=O)[O-])CCC(=O)[O-])=C(C2CC(=O)[O-])CCC(=O)[O-]</smiles> <smiles>C1=2NC(C=C3N=C(C=C4NC(=CC5=NC(=C1)C(=C5CC(=O)[O-])CCC([O-])=O)C(=C4CC(=O)[O-])CCC(=O)[O-])C(=C3CC(=O)[O-])CCC(=O)[O-])=C(C2CC(=O)[O-])CCC(=O)[O-]</smiles> is A cyclic tetrapyrrole anion obtained by deprotonation of the carboxy groups of uroporphyrin I; major species at pH 7.3. It is also related to or classified as cyclic tetrapyrrole anion .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)O)NC(=O)C)O)O</smiles> is a pentasaccharide consisting of four rhamnose residues (one at the reducing end) and one N-acetylglucosamine residue in a linear sequence, joined via alpha-linkages. It has a role as an epitope.


The molecule <smiles>CC(C)(CCC1=C(C=CC(=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O)O</smiles> is a member of the class of 7-hydroxyisoflavones that is isoflavone substituted by hydroxy groups at positions 5, 7 and 4' and a 3-hydroxy-3-methylbutyl moiety at position 3'. Isolated from the root barks of Brosimum utile, it exhibits cytotoxicity against cell lines like MCF7 (human breast carcinoma), PC3 (human prostate carcinoma), HT29 (human colon cancer) and human dermis fibroblasts. It has a role as a metabolite and an antineoplastic agent. It is a tertiary alcohol and a member of 7-hydroxyisoflavones.


The molecule <smiles>C(CCCCCCCC)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> <smiles>C(CCCCCCCC)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> is A sphingomyelin 33:1 obtained by formal condensation of the carboxy group of heptadecanoic acid with the amino group of hexadecasphingosine-1-phosphocholine. It has the role of Papio hamadryas metabolite . Its functional parent is heptadecanoic acid . Its functional parent is hexadecasphing-4-enine . It is also related to or classified as sphingomyelin 33:1  .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCC/C=C/C(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#17, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#17.


The molecule <smiles>[H][C@@](C)(O)[C@](O)(C=O)[C@@]([H])(O)C=O</smiles> <smiles>[H][C@@](C)(O)[C@](O)(C=O)[C@@]([H])(O)C=O</smiles> is streptose. Its functional parent is aldehydo-L-lyxose . It is also related to or classified as deoxypentose  .


The molecule <smiles>COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1[C@H](CC2)NC(C)=O</smiles> <smiles>COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1[C@H](CC2)NC(C)=O</smiles> is A colchicine that has (S)-configuration. It is a secondary metabolite, has anti-inflammatory properties and is used to treat gout, crystal-induced joint inflammation, familial Mediterranean fever, and many other conditions. It has the role of mutagen . It has the role of gout suppressant . It has the role of anti-inflammatory agent . It is also related to or classified as colchicine  . It is also related to or classified as alkaloid  .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is an (R)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,8Z,11Z,14Z,17Z,20Z,23Z)-hydroxyhexacosahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (3R,8Z,11Z,14Z,17Z,20Z,23Z)-hydroxyhexacosahexaenoyl-CoA.


The molecule <smiles>C[C@H](C(=O)O)O[C@@H]1[C@H]([C@@H]2OC[C@H]([C@H]1O)O2)NC(=O)C</smiles> is an anhydrohexose derivative that is the 1,6-anhydro-derivative of N-acetyl-beta-muramic acid. It derives from a N-acetyl-beta-D-muramic acid. It is a conjugate acid of a 1,6-anhydro-N-acetyl-beta-muramate.


The molecule <smiles>Clc1ccc(Cl)c(-c2ccccc2)c1Cl</smiles> <smiles>Clc1ccc(Cl)c(-c2ccccc2)c1Cl</smiles> is A trichlorobiphenyl that is 1,2,4-trichlorobenzene in which the hydrogen at position 3 has been replaced by a phenyl group. It is also related to or classified as trichlorobenzene  . It is also related to or classified as trichlorobiphenyl .


The molecule <smiles>N=1C(=CC=C(C1COCCOC)C(=O)C=2C([C@H]3CC[C@@H](C2O)C3)=O)C(F)(F)F</smiles> <smiles>N=1C(=CC=C(C1COCCOC)C(=O)C=2C([C@H]3CC[C@@H](C2O)C3)=O)C(F)(F)F</smiles> is A member of the class of pyridines that is pyridine which is substituted at positions 2, 3, and 6 by (2-methoxyethoxy)methyl, (2-hydroxy-4-oxobicyclo[3.2.1]oct-2-en-3-yl)carbonyl, and trifluoromethyl groups, respectively. It is a broad-spectrum herbicide developed by Syngenta and used for the pre- and post-emergence control of weeds in corn. It has the role of carotenoid biosynthesis inhibitor . It has the role of herbicide . It has the role of agrochemical . It is also related to or classified as ether  .  It is also related to or classified as enol  .  It is also related to or classified as organofluorine compound  . It is also related to or classified as enone  . It is also related to or classified as pyridines , carbobicyclic compound , beta-diketone , aromatic ketone .


The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)NCCCC[C@H](C(=O)O)N)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C</smiles> is a UDP-glycopeptide in which the glycopeptide component consists of N(6)-(N-acetyl-alpha-D-muramoyl-L-alanyl-D-gamma-glutamyl)-D-lysine, joined to UDP via a glycosyl diphosphate bond. It is a conjugate acid of a N(6)-(UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-gamma-glutamyl)-D-lysine(3-).


The molecule <smiles>C1COCCN1P(=O)(N2CCOCC2)OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F</smiles> is an organofluorine compound, a phosphinamidate and a member of morpholines. It has a role as a nonionic surfactant.


The molecule <smiles>C[C@H](CC/C=C(/C)\\CO)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a cholestanoid that is desmosterol carrying an additional hydroxy susbstituent at position 26. It has a role as a mouse metabolite and a human metabolite. It is a cholestanoid, a 3beta-hydroxy-Delta(5)-steroid, a 26-hydroxy steroid, a primary allylic alcohol and a C27-steroid. It derives from a desmosterol.


The molecule <smiles>CC1=C(C(=CC=C1)C(=O)O)C</smiles> is a dimethylbenzoic acid in which the two methyl groups are located at positions 2 and 3. It derives from a benzoic acid. It is a conjugate acid of a 2,3-dimethylbenzoate.


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C</smiles> is LSM-41146. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCC(C)C1NC(=O)C(NC(=O)C2=C(OC(=N2)C2=CSC(=N2)C2=CSC(=N2)C2=C(C)OC(=N2)C2=COC(CNC1=O)=N2)C1=CC=CC=C1)C(C)CC</smiles> <smiles>CCC(C)C1NC(=O)C(NC(=O)C2=C(OC(=N2)C2=CSC(=N2)C2=CSC(=N2)C2=C(C)OC(=N2)C2=COC(CNC1=O)=N2)C1=CC=CC=C1)C(C)CC</smiles> is an azamacrocycle obtained from a core peptide of sequence Phe-Ile-Ile-Gly-Ser-Thr-Cys-Cys encoded in the genome of several Streptomyces species. It exhibits potent cytotoxic activity against HCT116 and HOS cancer cells. It has the role of antineoplastic agent . It has the role of bacterial metabolite . It is also related to or classified as benzenes , heterodetic cyclic peptide , 1,3-thiazoles , 1,3-oxazoles , azamacrocycle .


The molecule <smiles>C1=CC(=CC=C1C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F)F</smiles> is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 5 by 4-sulfamoylphenyl, trifluoromethyl and 4-fluorophenyl groups, respectively. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine to treat pain and inflammation in dogs with degenerative joint disease. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 2 inhibitor and a non-narcotic analgesic. It is a sulfonamide, an organofluorine compound and a member of pyrazoles.


The molecule <smiles>COc1ccc(c(O)c1)-c1coc2cc([O-])ccc2c1=O</smiles> <smiles>COc1ccc(c(O)c1)-c1coc2cc([O-])ccc2c1=O</smiles> is A flavonoid oxoanion that is the conjugate base of 2'-hydroxyformononetin, obtained by deprotonation of the 7-hydroxy group. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>CSCCC(C(=O)NC1=CC2=CC=CC=C2C=C1)N</smiles> is a methionine derivative that is the amide obtained by formal condensation of the carboxy group of methionine with the amino group of 2-naphthylamine. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a methionine derivative.


The molecule <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2</smiles> <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2</smiles> is A  sapogenin that is spirostan which is substituted by a hydroxy group at the 3beta position, contains a double bond at the 5-6 position, and has R- configuration at position 25. A natural product found in Dioscorea (wild yam) species, it is used as the starting point for the commercial synthesis of a number of steroids, including cortisone, pregnenolone and progesterone. It has the role of antiviral agent . It has the role of metabolite . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It is also related to or classified as sapogenin  . It is also related to or classified as 3beta-sterol  . It is also related to or classified as hexacyclic triterpenoid , spiroketal .


The molecule <smiles>CCOC(=O)C1(CCN(CC1)CCC(C#N)(c1ccccc1)c1ccccc1)c1ccccc1</smiles> <smiles>CCOC(=O)C1(CCN(CC1)CCC(C#N)(c1ccccc1)c1ccccc1)c1ccccc1</smiles> is A piperidinecarboxylate ester that is the ethyl ester of difenoxin. It has the role of antidiarrhoeal drug . Its functional parent is difenoxin . It is also related to or classified as nitrile  . It is also related to or classified as ethyl ester  . It is also related to or classified as tertiary amine  . It is also related to or classified as piperidinecarboxylate ester .


The molecule <smiles>O[C@]12[C@@]([C@@]3([C@@](CC1)(CC4=C3NC=5C4=CC6=C(C5)C=7[C@]([C@@H]6O)(C(OC(C7)(C)C)(C)C)[H])[H])C)(CC[C@@]8(O[C@@H]([C@H](O)C=C28)C(C)=C)[H])C</smiles> <smiles>O[C@]12[C@@]([C@@]3([C@@](CC1)(CC4=C3NC=5C4=CC6=C(C5)C=7[C@]([C@@H]6O)(C(OC(C7)(C)C)(C)C)[H])[H])C)(CC[C@@]8(O[C@@H]([C@H](O)C=C28)C(C)=C)[H])C</smiles> is 2,3,5,6,6a,7,9,9a,10,12,15,15b,15c,16,17,17a-Hexadecahydro-10,10,12,12,15b,15c-hexamethyl-2-(1-methylethenyl)-4bH-1-benzopyrano(5',6':6,7)indeno(1,2-b)pyrano(4',3':3,4)cyclopent(1,2-f)indole-3,4b,9-triol. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C(C(=O)O)N=C(N)NP(=O)(O)O</smiles> is a guanidinoacetate having a phospho group attached to the primary amino part of the guanidine moiety. It is a phosphoramide and a member of guanidinoacetic acids. It is a conjugate acid of a phosphonatoguanidiniumylacetate(2-).


The molecule <smiles>O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(=O)NC(CC=5C=6C(NC5)=CC=CC6)C(O)=O)C)[H])[H])C</smiles> <smiles>O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(=O)NC(CC=5C=6C(NC5)=CC=CC6)C(O)=O)C)[H])[H])C</smiles> is Tryptophan conjugated cholic acid. It is also related to or classified as bile acid glycine conjugate .


The molecule <smiles>[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCCCC</smiles> <smiles>[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCCCC</smiles> is an amide formed between benzylpenicillin and butylamine. Its functional parent is benzylpenicillin . It is a conjugate acid of benzylpenicilloyl-butylamine(1-) . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as thiazolidinemonocarboxylic acid .


The molecule <smiles>C(=O)([C@@H](NC(=O)C)CCSC)N[C@H](C(=O)O)C(C)C</smiles> <smiles>C(=O)([C@@H](NC(=O)C)CCSC)N[C@H](C(=O)O)C(C)C</smiles> is A dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-valine. It is also related to or classified as acetamide  . It is also related to or classified as dipeptide  .


The molecule <smiles>C[N+](C)(C)[C@@H](Cc1c[nH]c(=S)[nH]1)C([O-])=O</smiles> <smiles>C[N+](C)(C)[C@@H](Cc1c[nH]c(=S)[nH]1)C([O-])=O</smiles> is A L-histidine derivative that is N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine in which the hydrogen at position 2 on the imdazole ring is replaced by a thioxo group. It has the role of xenobiotic metabolite . It has the role of plant metabolite . It has the role of fungal metabolite . It is also related to or classified as 1,3-dihydroimidazole-2-thiones  . It is also related to or classified as amino-acid betaine , L-histidine derivative .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)NC(=O)C)O)O</smiles> is an amino tetrasaccharide comprising an acetylated glucosamine residue and three alpha-L-rhamnose residues, one of which is at the reducing end.


The molecule <smiles>CC(CC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)C4CC[C@]5([C@H]4CC[C@@]6([C@@H]5CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CCCC8(C)C)C)C)C)C</smiles> is a bacterial hopanoid obtained by addition of an adenosyl group across the double bond of hopene. It has a role as a bacterial metabolite. It is a hopanoid and a member of adenosines.


The molecule <smiles>CCCCCC(CCCCCCCCCCCC(=O)[O-])O</smiles> is an hydroxy saturated fatty acid anion that is the conjugate base of 13-hydroxydecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13-hydroxyoctadecanoic acid.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl glycosyl phosphate having alpha-D-galactopyranose as the glycosyl fragment. It is a conjugate acid of an alpha-D-galactosyl undecaprenyl diphosphate(2-).


The molecule <smiles>[B-]1(N2C(=CC(=C2C=C3[N+]1=C(C=C3)CCC(=O)NCCCCCC(=O)ON4C(=O)CCC4=O)C)C)(F)F</smiles> is a BODIPY dye and a pyrrolidinone. It has a role as a fluorochrome. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene.


The molecule <smiles>C(CCCCCCCCCC/C=C/C([O-])=O)C(C)C</smiles> <smiles>C(CCCCCCCCCC/C=C/C([O-])=O)C(C)C</smiles> is (2E)-isoheptadecenoate(1-).  It is also related to or classified as monounsaturated fatty acid anion  . It is also related to or classified as methyl-branched fatty acid anion .


The molecule <smiles>c1cn2ccnc2cn1</smiles> <smiles>c1cn2ccnc2cn1</smiles> is imidazo[1,2-a]pyrazine. It is also related to or classified as imidazopyrazine  . It is also related to or classified as polycyclic heteroarene , azaarene .


The molecule <smiles>COC1=CC(=CC(=C1OC)OC)/C=C/CO</smiles> is a phenylpropanoid that is (E)-cinnamyl alcohol substituted by methoxy groups at positions 3, 4 and 5 respectively. It is a phenylpropanoid, a primary alcohol and a member of methoxybenzenes. It derives from an (E)-cinnamyl alcohol.


The molecule <smiles>ClCCNC(=O)N(CCCl)N=O</smiles> <smiles>ClCCNC(=O)N(CCCl)N=O</smiles> is A member of the class of N-nitrosoureas that is 1,3-bis(2-chloroethyl)urea in which one of the nitrogens is substituted by a nitroso group. It has the role of alkylating agent . It has the role of antineoplastic agent . It is also related to or classified as organochlorine compound  . It is also related to or classified as N-nitrosoureas .


The molecule <smiles>O=C=S</smiles> <smiles>O=C=S</smiles> is A one-carbon compound in which the carbon atom is attached to an oxygen and a sulfur atom via double bonds. It is also related to or classified as organosulfur compound , one-carbon compound .


The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@@H]3CO)C(=O)NC5=CC=CC=C5F</smiles> <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@@H]3CO)C(=O)NC5=CC=CC=C5F</smiles> is (8S,9S,10S)-9-[4-(1-cyclohexenyl)phenyl]-N-(2-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC1=C(C(C[C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)C=O</smiles> is a beta-D-glucoside of beta-cyclocitral; the precursor of safranal. It is the compound most responsible for the bitter taste of saffron. It derives from a beta-cyclocitral.


The molecule <smiles>C([C@@H](C(=O)[O-])[NH3+])C(=O)[O-]</smiles> is an aspartate(1-) that is the conjugate base of L-aspartic acid. It has a role as a human metabolite and a fundamental metabolite. It is an aspartate(1-) and a polar amino acid zwitterion. It is a conjugate base of a L-aspartic acid. It is a conjugate acid of a L-aspartate(2-). It is an enantiomer of a D-aspartate(1-).


The molecule <smiles>[H][C@@]12CC[C@](O)([C@@](C)(O)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C</smiles> <smiles>[H][C@@]12CC[C@](O)([C@@](C)(O)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C</smiles> is an oxysterol that is cholesterol substituted by hydroxy groups at positions 17 and 20 (the 20S-stereoisomer). Its functional parent is cholesterol .  It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  .  It is also related to or classified as 3beta-sterol  . It is also related to or classified as C27-steroid , 17alpha-hydroxy steroid , 20-hydroxy steroid , cholestanoid , oxysterol .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)NC=O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)NC=O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)C)NC=O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)C)NC=O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)C)NC=O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)C)NC=O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)C)NC=O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)C)NC=O)O)O)O)O)NC=O</smiles> is an amino nonasaccharide consisting of nine N-formyl-alpha-D-perosamine residues linked sequentially (1->2), (1->2), (1->2), (1->3), (1->2), (1->2), (1->2) and (1->2).


The molecule <smiles>[H][C@]1(CO)CO1</smiles> <smiles>[H][C@]1(CO)CO1</smiles> is (S)-glycidol. Its functional parent is (S)-1,2-epoxypropane . It is also related to or classified as glycidol  .


The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C[C@]34C)C</smiles> is a 2-oxo steroid that is a derivative of pregnane obtained by the loss of a methylene group. It is a 2-oxo steroid and a 20-oxo steroid.


The molecule <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=CC=C4F</smiles> <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=CC=C4F</smiles> is (8S,9S,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-N-(2-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>NC(=O)OP(O)(O)=O</smiles> <smiles>NC(=O)OP(O)(O)=O</smiles> is carbamoyl phosphate. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of carbamoyl phosphate(2-) . It is also related to or classified as acyl monophosphate  . It is also related to or classified as one-carbon compound .


The molecule <smiles>C1=CC=C2C=NN=CC2=C1</smiles> is an azaarene that is the 2,3-diaza analogue of naphthalene. The parent of the class of phthalazines. It is a mancude organic heterobicyclic parent, a member of phthalazines, an azaarene and an ortho-fused heteroarene.


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O</smiles> is a D-galactopyranose 1-phosphate having alpha-configuration at the anomeric centre. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a D-galactopyranose 1-phosphate and an alpha-D-hexose 1-phosphate. It derives from an alpha-D-galactose. It is a conjugate acid of an alpha-D-galactose 1-phosphate(2-).


The molecule <smiles>O([C@@H]1[C@@H](N)C[C@@H](N)[C@H](O)[C@H]1O)[C@H]2O[C@@H]([C@@H](O)C[C@H]2N)C=O</smiles> <smiles>O([C@@H]1[C@@H](N)C[C@@H](N)[C@H](O)[C@H]1O)[C@H]2O[C@@H]([C@@H](O)C[C@H]2N)C=O</smiles> is 6'-Oxolividamine. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


The molecule <smiles>C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O</smiles> is a 5'-deoxyribonucleoside compound having adenosine as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a 5'-deoxyribonucleoside and a member of adenosines. It derives from an adenosine.


The molecule <smiles>CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C</smiles> is an organothiophosphate insecticide, an organic phosphonate, a phosphonic ester, a member of salicylates and an isopropyl ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from an isopropyl salicylate.


The molecule <smiles>OC[C@H]1OC(O)(COP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(O)(COP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> is the furanose form of D-fructose 1-phosphate. It is a conjugate acid of D-fructofuranose 1-phosphate(2-) . It is also related to or classified as D-fructose 1-phosphate .


The molecule <smiles>CC1=C(C(=CC=C1)N=C=O)C</smiles> is an isocyanate that consists of phenyl isocyanate bearing two additional methyl substituents at positions 2 and 3. It has a role as a hapten.


The molecule <smiles>CC\C=C/CCCC(O)=O</smiles> <smiles>CC\C=C/CCCC(O)=O</smiles> is an olefinic fatty acid that is octanoic acid carrying a double bond at position 5 (the 5Z-isomer). It has the role of flavouring agent . It has the role of animal metabolite . It has the role of plant metabolite .    It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as monounsaturated fatty acid , olefinic fatty acid , straight-chain fatty acid .


The molecule <smiles>CCN(CC)C(=O)C1=CC(=C(C=C1)O)OC</smiles> is phenol substituted at C-2 and C-4 by a methoxy group and an N,N-diethylaminocarbonyl group respectively. A respiratory stimulant drug related to nikethamide, it has now fallen largely into disuse. It is a member of phenols and a member of methoxybenzenes.


The molecule <smiles>[Na+].[H][C@]1(N[C@@H](C([O-])=O)C(C)(C)S1)[C@H](NC(=O)CC1=CC=CC=C1)C(=O)NCCCC</smiles> <smiles>[Na+].[H][C@]1(N[C@@H](C([O-])=O)C(C)(C)S1)[C@H](NC(=O)CC1=CC=CC=C1)C(=O)NCCCC</smiles> is the organic sodium salt of the (5R,6R)-benzylpenicilloyl-butylamine conjugate. It is also related to or classified as organic sodium salt .


The molecule <smiles>C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C2)C)C(=C)CO</smiles> is a monocarboxylic acid that is prop-2-en-1-ol acid which is substituted at position 2 by a 4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl group (the 1S,4R,4aS,8aR diastereoisomer). It is a sesquiterpenoid precursor of artemisinin, obtained from sweet wormwood, Artemisia annua. It is a carbobicyclic compound, a sesquiterpenoid, a primary allylic alcohol and a member of octahydronaphthalenes.


The molecule <smiles>C(CCCCCC[C@H]1C(C[C@H]([C@@H]1CCC(CCCCC)=O)O)=O)([O-])=O</smiles> <smiles>C(CCCCCC[C@H]1C(C[C@H]([C@@H]1CCC(CCCCC)=O)O)=O)([O-])=O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of 13,14-dihydro-15-oxoprostaglandin E1, 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[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=CC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=CC=C4</smiles> is N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC(=O)[C@]2([C@H](O2)C(=O)CC(C)C)C(=O)N1</smiles> <smiles>CC1=CC(=O)[C@]2([C@H](O2)C(=O)CC(C)C)C(=O)N1</smiles> is an antimicrobial and cytotoxic natural product isolated from the mycophylic fungus Cladobotryum rubrobrunnescens. It has the role of mycotoxin . 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 Aspergillus metabolite .   It is also related to or classified as delta-lactam  . It is also related to or classified as spiro-epoxide , triketone .


The molecule <smiles>NC(O)=O</smiles> <smiles>NC(O)=O</smiles> is A one-carbon compound that is ammonia in which one of the hydrogens is replaced by a carboxy group. Although carbamic acid derivatives are common, carbamic acid itself has never been synthesised. It has the role of Escherichia coli metabolite . It is a conjugate acid of carbamate . It is also related to or classified as organonitrogen compound , carbon oxoacid , one-carbon compound .


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=NC5=C(N=CN=C54)N)COP(=O)(O)O[C@@H]6[C@H](O[C@H]([C@@H]6O)N7C=NC8=C7N=C(NC8=O)N)COP(=O)(O)O[C@@H]9[C@H](O[C@H]([C@@H]9O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)CO)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)O)O</smiles> is a synthetic RNA fragment comprised of one uridine, one cytidine, four adenosine and four guanosine residues connected by 3'->5' phosphodiester linkages in the sequence U-G-G-G-A-A-G-A-C-A.


The molecule <smiles>OC(=O)\C=C/C(O)=O.CN1CCC2=C(C1)C1=C(CC3=C2C=CC=C3)C=CC=C1</smiles> <smiles>OC(=O)\C=C/C(O)=O.CN1CCC2=C(C1)C1=C(CC3=C2C=CC=C3)C=CC=C1</smiles> is A maleate salt obtained by reaction of setiptiline with one equivalent of maleic acid. It has the role of alpha-adrenergic antagonist . It has the role of serotonergic antagonist . It is also related to or classified as maleate salt , tetracyclic antidepressant .


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


The molecule <smiles>[H][C@]12CC3=C(C=CC=C3)[C@](C)([NH2+]1)C1=C2C=CC=C1</smiles> <smiles>[H][C@]12CC3=C(C=CC=C3)[C@](C)([NH2+]1)C1=C2C=CC=C1</smiles> is A secondary ammonium ion that is the conjugate acid of dizocilpine obtained by protonation of the secondary amino group. Major microspecies at pH 7.3. It is a conjugate acid of dizocilpine . It is also related to or classified as secondary ammonium ion  .


The molecule <smiles>C1=CC=C(C=C1)[C@@H](CC(=O)[O-])[NH3+]</smiles> is an optically active form of 3-ammonio-3-phenylpropanoate having (R)-configuration. It is an enantiomer of a (S)-3-ammonio-3-phenylpropanoate. It is a tautomer of a (R)-3-amino-3-phenylpropanoic acid.


The molecule <smiles>C1CC2=C([C@@H](C3=CC=CC=C31)N4C=CN=C4)C(=CC(=C2)Cl)Cl.[N+](=O)(O)[O-]</smiles> is an organic nitrate salt obtained by reaction of equimolar amounts of (R)-eberconazole and nitric acid. It contains a (R)-eberconazole(1+). It is an enantiomer of a (S)-eberconazole nitrate.


The molecule <smiles>C/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)/C(=O)O</smiles> is an omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the least hindered carboxy group of mesaconic acid. It derives from a mesaconic acid. It is a conjugate acid of a 3-methylfumaryl-CoA(5-).


The molecule <smiles>CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)N</smiles> is a tripeptide composed of two L-tryptophan and one L-valine residues joined by peptide linkages. It derives from a L-tryptophan and a L-valine.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sphingomyelin 34:1 in which the N-acyl group and sphingoid base are specified as hexadecanoyl and sphingosine respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.


The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5</smiles> <smiles>CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5</smiles> is (6R,7S,8S)-4-[1,3-benzodioxol-5-yl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC[C@H](N)C(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC[C@H](N)C(O)=O</smiles> is A 1-acyl-sn-glycerophosphoserine in which the acyl group is specified as stearoyl (octadecanoyl). Its functional parent is octadecanoic acid . It is a conjugate acid of 1-stearoyl-sn-glycero-3-phosphoserine(1-) . It is also related to or classified as 1-acyl-sn-glycero-3-phosphoserine  .


The molecule <smiles>CN(C[C@H]1[C@@H]([C@H](N1CC2CC2)CO)C3=CC=CC=C3)C(=O)C4=CC(=CC=C4)F</smiles> <smiles>CN(C[C@H]1[C@@H]([C@H](N1CC2CC2)CO)C3=CC=CC=C3)C(=O)C4=CC(=CC=C4)F</smiles> is N-[[(2R,3S,4S)-1-(cyclopropylmethyl)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-3-fluoro-N-methylbenzamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C/C=C(\\C)/C(=O)O[C@@H]1CC[C@]2(CO2)[C@]3([C@H]1[C@@]([C@@H](C[C@@H]3OC(=O)C)C)(C)C[C@@H](C4=CC(=O)OC4)OC(=O)C)COC(=O)C</smiles> is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is an acetate ester, a butenolide, a diterpene lactone, an enoate ester and a spiro-epoxide.


The molecule <smiles>CN1C(COP(=O)(NCCBr)NCCBr)=CN=C1[N+]([O-])=O</smiles> <smiles>CN1C(COP(=O)(NCCBr)NCCBr)=CN=C1[N+]([O-])=O</smiles> is A member of the class of imidazoles that is 1H-imidazole substituted by methyl, nitro, and ({bis[(2-bromoethyl)amino]phosphoryl}oxy)methyl groups at positions 1, 2 and 5, respectively. It is a hypoxia-activated prodrug that targets hypoxic regions of tumors. The drug was being evaluated for first-line treatment of advanced pancreatic adenocarcinoma and advanced soft tissue sarcoma, in combination with chemotherapy (phase 3 trial now discontinued since the drug did not meet primary endpoints). It has the role of alkylating agent . It has the role of antineoplastic agent . It has the role of prodrug .   It is also related to or classified as organobromine compound  . It is also related to or classified as imidazoles , C-nitro compound , tertiary amino compound , phosphorodiamidate ester .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O</smiles> is a branched aminopentasaccharide comprising beta-D-glucose at the reducing end with a beta-D-galactosyl-(1->4)-[beta-D-glucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl moiety at the 4-position. It is an amino pentasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>O=C1C=C(OC2=C1SC=C2C1=CC2=C(OCCO2)C=C1)N1CCOCC1</smiles> <smiles>O=C1C=C(OC2=C1SC=C2C1=CC2=C(OCCO2)C=C1)N1CCOCC1</smiles> is A member of the class of thienopyrans that is 7H-thieno[3,2-b]pyran-7-one substituted by 2,3-dihydro-1,4-benzodioxin-6-yl and morpholin-4-yl groups at positions 3 and 5, respectively. It is a dual inhibitor of PI3K and BRD4 that exhibits antineoplastic activity. It has the role of bromodomain-containing protein 4 inhibitor . It has the role of autophagy inducer . It has the role of anticoronaviral agent . It has the role of antineoplastic agent . It has the role of EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor . It has the role of apoptosis inducer . It is also related to or classified as morpholines , thienopyran , benzodioxine .


The molecule <smiles>C(=O)[C@@H]([C@H]([C@H](C(=O)[O-])O)O)O</smiles> is an arabinuronate that is the conjugate base of L-arabinuronic acid, obtained by the deprotonation of the carboxy group. Major species at pH 7.3. It is a conjugate base of a L-arabinuronic acid.


The molecule <smiles>[H][C@@]12CC[C@](O)([C@@H](O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> <smiles>[H][C@@]12CC[C@](O)([C@@H](O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is A glucocorticoid that is prednisone in which the oxo group at position 20 is replaced by a hydroxy group. It is a metabolite of prednisone found in human urine. It has the role of human urinary metabolite . Its functional parent is prednisone .     It is also related to or classified as 11-oxo steroid  . It is also related to or classified as C21-steroid  . It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as glucocorticoid , 17alpha-hydroxy steroid , 21-hydroxy steroid , 20-hydroxy steroid .


The molecule <smiles>CC1=CC(=O)[C@@]2([C@@H](O2)C(=O)CC(C)C)C(=O)N1</smiles> <smiles>CC1=CC(=O)[C@@]2([C@@H](O2)C(=O)CC(C)C)C(=O)N1</smiles> is an antimicrobial and cytotoxic natural product isolated from Aspergillus flavipes. It has the role of mycotoxin . 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 Aspergillus metabolite .   It is also related to or classified as delta-lactam  . It is also related to or classified as spiro-epoxide , triketone .


The molecule <smiles>C1(OC2=C(O1)C(=O)NC(C)=C2)C(=O)CC(C)C</smiles> <smiles>C1(OC2=C(O1)C(=O)NC(C)=C2)C(=O)CC(C)C</smiles> is A natural product found in Aspergillus flavipes with weak cytotoxicity against human leukemia HL-60 cells. It has the role of mycotoxin . It has the role of antineoplastic agent . It has the role of Aspergillus metabolite . It is also related to or classified as ketone  .   It is also related to or classified as delta-lactam  . It is also related to or classified as dioxolane , cyclic acetal .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and oleoyl respectively. It has the role of mouse metabolite . Its functional parent is oleic acid . Its functional parent is octadecanoic acid . It is a conjugate acid of 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoserine(1-) . It is also related to or classified as phosphatidylserine(18:0/18:1)  .


The molecule <smiles>CC(=C1CC[C@@]([C@@H](C1)C(=C)C)(C)C=C)C</smiles> is a sesquiterpene that is cyclohexane substituted at positions 1, 1, 2, and 4 by methyl, vinyl, isopropenyl and isopropylidene groups, respectively (the S,S stereoisomer). It has a role as a plant metabolite and a volatile oil component. It is a sesquiterpene, a monocyclic hydrocarbon and an olefinic compound.


The molecule <smiles>C1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC(=C2)/C=C/C(=O)NO</smiles> is a hydroxamic acid-type histone deacetylase (HDAC) inhibitor with antineoplastic activity. It has a role as an antineoplastic agent and an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a hydroxamic acid, a sulfonamide and an olefinic compound.


The molecule <smiles>[H][C@]12CC3=C(C=CC=C3)[C@](C)(N1)C1=C2C=CC=C1</smiles> <smiles>[H][C@]12CC3=C(C=CC=C3)[C@](C)(N1)C1=C2C=CC=C1</smiles> is an organic heterotetracyclic compound that is 1-methyl-8-azabicyclo[3.2.1]octane ortho-fused to two benzene rings at positions 2-3 and 6-7 (the 5S,10R-stereoisomer). It is a non-competitive antagonist of the N-methyl-D-aspartate (NMDA) receptor and affects cognitive function, learning, and memory. It has the role of anticonvulsant . It has the role of anaesthetic . It has the role of nicotinic antagonist . It has the role of NMDA receptor antagonist . It has the role of neuroprotective agent . It is also related to or classified as tetracyclic antidepressant , secondary amino compound .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol. Major species at pH 7.3. It is a conjugate base of an alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol.


The molecule <smiles>COC(=O)C1=C(C=CC2=CC(=CN=C21)Cl)Cl</smiles> is the methyl ester of quinclorac. Used as an agricultural herbicide. It has a role as a herbicide and an agrochemical. It derives from a quinclorac.


The molecule <smiles>COC1=NN=C2C=CC(=NN12)N1CCC(CC1)C1=CC=C(OCCN2CCN(C)C(=O)[C@H]2C)C=C1</smiles> <smiles>COC1=NN=C2C=CC(=NN12)N1CCC(CC1)C1=CC=C(OCCN2CCN(C)C(=O)[C@H]2C)C=C1</smiles> is A member of the class of triazolopyridazines that is [1,2,4]triazolo[4,3-b]pyridazine substituted by methoxy and 4-(4-{2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy}phenyl)piperidin-1-yl groups at positions 3 and 6, respectively. It is an orally bioavailable bivalent inhibitor of bromodomain-containing protein 4 with potential antineoplastic activity. It has the role of bromodomain-containing protein 4 inhibitor . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It is also related to or classified as piperidines , aromatic ether , piperazinone , N-methylpiperazine , triazolopyridazine .


The molecule <smiles>CS(=O)(=O)N1C[C@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br</smiles> <smiles>CS(=O)(=O)N1C[C@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br</smiles> is (6R,7R,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@H]1C\C=C/CC(O)=O</smiles> <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@H]1C\C=C/CC(O)=O</smiles> is 2,3-dinor-8-epi-prostaglandin F2alpha. It is also related to or classified as prostaglandin F2alpha  . It is also related to or classified as prostanoid  .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino pentasaccharide comprising a chain of alpha-N-acetylneuraminyl, N-acetyl-beta-D-glucosaminyl and beta-D-galactose residues linked sequentially (2->6) and (1->3), to the N-acetyl-beta-D-glucosaminyl residue of which is also attached via a beta(1->3) linkage an N-acetylneuraminyl-(1->3)-D-galactosyl disaccharide side-chain. A 5-aminopentyl linker may be attached to the oxygen at position 1 of the reducing-end galactose residue. It is also related to or classified as glucosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>O=c1[nH]c2[nH]c(=O)[nH]c(=O)c2[nH]1</smiles> <smiles>O=c1[nH]c2[nH]c(=O)[nH]c(=O)c2[nH]1</smiles> is an oxopurine in which the purine ring is substituted by oxo groups at positions 2, 6, and 8. 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 uric acid .


The molecule <smiles>CS(=O)(=O)N1CC2(C1)[C@@H]([C@H](N2C(=O)C3CCC3)CO)C4=CC=CC=C4</smiles> <smiles>CS(=O)(=O)N1CC2(C1)[C@@H]([C@H](N2C(=O)C3CCC3)CO)C4=CC=CC=C4</smiles> is cyclobutyl-[(2S,3R)-2-(hydroxymethyl)-6-methylsulfonyl-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1CC(=O)C(C1CC(=O)[O-])C/C=C\\CCO</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of 12-hydroxyjasmonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 5-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion.


The molecule <smiles>[H]OO[C]=O</smiles> <smiles>[H]OO[C]=O</smiles> is (hydridodioxido)oxidocarbon(.). It is a conjugate acid of (dioxido)oxidocarbonate(.1-) . It is also related to or classified as carbon oxoacid .


The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO</smiles> <smiles>CC(=O)N[C@H]1[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO</smiles> is the amino disaccharide beta-D-ManpNAc-(1->4)-beta-D-Glcp phosphorylated at O-4 of the mannosyl residue. It is also related to or classified as amino disaccharide , disaccharide phosphate .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@H]3[C@@H]([C@H](OC([C@@H]3O)O)CO)O)CO)O)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O</smiles> is an amino tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and glucose in a linear sequence, all joined by beta-(1->3)-linkages. It is an amino tetrasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>O1C(C(O)(COC)C)CC2=C1C=C(O)C3=C2N(C=4C(C3=O)=CC=CC4)C</smiles> <smiles>O1C(C(O)(COC)C)CC2=C1C=C(O)C3=C2N(C=4C(C3=O)=CC=CC4)C</smiles> is Gravacridonediol methyl ether. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>COc1ccc(cc1O)-c1coc2cc(O)ccc2c1=O</smiles> <smiles>COc1ccc(cc1O)-c1coc2cc(O)ccc2c1=O</smiles> is A member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone which is substituted by an additional hydroxy group at the 3' position and a methoxy group at the 4' position. It has the role of antioxidant . It has the role of metabolite . Its functional parent is isoflavone . It is a conjugate acid of calycosin(1-) . It is also related to or classified as 4'-methoxyisoflavones  . It is also related to or classified as 7-hydroxyisoflavones  .


The molecule <smiles>CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O</smiles> is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2S,4S,6S,8S)-2,4,6,8-tetramethyltetracosanoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.


The molecule <smiles>OC1=C(CC=C(C)C)C(O)=CC(OC)=C1</smiles> <smiles>OC1=C(CC=C(C)C)C(O)=CC(OC)=C1</smiles> is 5-methoxy-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)O)O</smiles> is an amino disaccharide consisting of N-acetyl-beta-D-galactosamine having a 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl residue attached at the 3-position. It is an amino disaccharide and a monocarboxylic acid. It is a conjugate acid of a beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc(1-).


The molecule <smiles>CCCCCCCCCCCCCC[C@@H](O)C(O)=O</smiles> <smiles>CCCCCCCCCCCCCC[C@@H](O)C(O)=O</smiles> is the R-enantiomer of 2-hydroxypalmitic acid. It is a conjugate acid of (R)-2-hydroxyhexadecanoate . It is also related to or classified as 2-hydroxyhexadecanoic acid  .


The molecule <smiles>C([C@@H](C(=O)[O-])[NH3+])ONC(=O)N</smiles> is an L-alpha-amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of O-ureido-L-serine. It is a tautomer of an O-ureido-L-serine.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCC/C=C/C(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-10-hydroxydec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from an (E)-10-hydroxydec-2-enoic acid. It is a conjugate acid of an oscr#15(1-).


The molecule <smiles>CCCCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCC)O</smiles> is a ceramide that is the N-stearoyl (octadecanoyl) derivative of eicosasphinganine. It is a C20 dihydroceramide and a N-stearoyl-sphingoid base.


The molecule <smiles>C1=CC2=C(C(=C1)OCC(COC3=CC=CC4=C3C(=O)C=C(O4)C(=O)O)O)C(=O)C=C(O2)C(=O)O</smiles> is a dicarboxylic acid that is the bis-chromone derivative of glycerol. It is effective as a mast cell stabilizer. It has a role as a calcium channel blocker and an anti-asthmatic drug. It is a dicarboxylic acid and a member of chromones. It is a conjugate acid of a cromoglycate(1-).


The molecule <smiles>[O-]S(=O)S(=O)[O-].[Na+].[Na+]</smiles> is an inorganic sodium salt that is the disodium salt of dithionous acid. It has a role as a reducing agent and a bleaching agent. It contains a dithionite(2-).


The molecule <smiles>OC(=O)\C=C/C(O)=O.[H][C@]12CC3=C(C=CC=C3)[C@](C)(N1)C1=C2C=CC=C1</smiles> <smiles>OC(=O)\C=C/C(O)=O.[H][C@]12CC3=C(C=CC=C3)[C@](C)(N1)C1=C2C=CC=C1</smiles> is A maleate salt obtained by reaction of dizocilpine with one equivalent of maleic acid. It has the role of anticonvulsant . It has the role of anaesthetic . It has the role of nicotinic antagonist . It has the role of NMDA receptor antagonist . It has the role of neuroprotective agent . It is also related to or classified as maleate salt , tetracyclic antidepressant .


The molecule <smiles>CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O</smiles> is a adenosine 5'-phosphate that is the 2'-O-methyl derivative of adenosine 5'-monophosphate. It is an adenosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.


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


The molecule <smiles>CCCCCCCCCCCCCCC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCCC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</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-hydroxypalmitic acid. Its functional parent is 2-hydroxyhexadecanoic acid . It is a conjugate acid of 2-hydroxypalmitoyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA  .  It is also related to or classified as 11,12-saturated fatty acyl-CoA  . It is also related to or classified as hydroxy fatty acyl-CoA .


The molecule <smiles>CC1=NOC(=C1)CCCCCOC2=C(C=C(C=C2)C3=NCCO3)Cl</smiles> is an isoxazole compound having a metyl substituent at the 3-position and a 5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl substituent at the 5-position. It has a role as an antiviral agent. It is a member of isoxazoles and a member of monochlorobenzenes.


The molecule <smiles>N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O</smiles> <smiles>N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O</smiles> is A deoxygalactose derivative that is beta-D-galactose in which the hydroxy group at position 2 has been replaced by an amino group. It has the role of Escherichia coli metabolite . Its functional parent is beta-D-galactose . It is also related to or classified as amino sugar , deoxygalactose derivative .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC(C(C)C)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC(C(C)C)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxoisohexanoyl-CoA; major species at pH 7.3. It is also related to or classified as (omega-1)-methyl-3-oxo-fatty acyl-CoA(4-)  . It is also related to or classified as 3-oxo-fatty acyl-CoA(4-)  .


The molecule <smiles>O([C@H]1[C@H](O)C(O)[C@@H](OC1CO)OC=2C=C3OC(C4=CC=C(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)C=C4)=CC(=O)C3=C(O)C2)[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO</smiles> <smiles>O([C@H]1[C@H](O)C(O)[C@@H](OC1CO)OC=2C=C3OC(C4=CC=C(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)C=C4)=CC(=O)C3=C(O)C2)[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO</smiles> is Apigenin 7-cellobioside-4'-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=CC=C4)C</smiles> <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=CC=C4)C</smiles> is Galangin 3-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC/C=C\\C/C=C\\CCCOS(=O)(=O)O</smiles> is a sulfuric ester obtained by the formal condensation of (4Z,7Z)-deca-4,7-dien-1-ol with sulfuric acid. It has a role as a kairomone and a Daphnia pulex metabolite. It is an organic sulfate and a sulfuric ester. It is a conjugate acid of a (4Z,7Z)-deca-4,7-dien-1-yl sulfate.


The molecule <smiles>O1C(O)(CC(=O)C2=C1C=C3C(C(OC)=C(C=4C5=C(C(O)=C6C4OC(=CC6=O)C)C(OC)=CC(OC)=C5)C(OC)=C3)=C2O)C</smiles> <smiles>O1C(O)(CC(=O)C2=C1C=C3C(C(OC)=C(C=4C5=C(C(O)=C6C4OC(=CC6=O)C)C(OC)=CC(OC)=C5)C(OC)=C3)=C2O)C</smiles> is Aurasperone E. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>OC(=O)CP(O)(O)=O</smiles> <smiles>OC(=O)CP(O)(O)=O</smiles> is A member of the class of phosphonic acids that is phosphonic acid in which the hydrogen attached to the phosphorous is replaced by a carboxymethyl group. It has the role of EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor . It has the role of antiviral agent . Its functional parent is acetic acid . Its functional parent is phosphonic acid . It is a conjugate acid of hydrogen phosphonatoacetate(2-) . It is also related to or classified as monocarboxylic acid , phosphonic acids .


The molecule <smiles>C1COCCC1C(=O)N2CC3(C2)[C@@H]([C@H](N3CC4=CC=CC=C4F)CO)C5=CC=CC=C5</smiles> <smiles>C1COCCC1C(=O)N2CC3(C2)[C@@H]([C@H](N3CC4=CC=CC=C4F)CO)C5=CC=CC=C5</smiles> is [(2S,3R)-1-[(2-fluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-(4-oxanyl)methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC1=C(C(CCC1=O)(C)CO)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C</smiles> is a retinoid that consists of all-trans-retinoic acid carrying an oxo substituent at position 4 and a hydroxy substituent at position 16. It is a retinoid, an enone, a hydroxy monocarboxylic acid and an oxo monocarboxylic acid. It derives from an all-trans-retinoic acid. It is a conjugate acid of an all-trans-4-oxo-16-hydroxyretinoate.


The molecule <smiles>[NH3+]C(Cc1c[nH]c[nH+]1)C(O)=O</smiles> <smiles>[NH3+]C(Cc1c[nH]c[nH+]1)C(O)=O</smiles> is histidinium(2+). It is a conjugate acid of histidinium(1+) . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>C1=CC=C(C(=C1)CC(=O)O)N=C2C(=CC(=O)C=C2Cl)Cl</smiles> is a quinone imine that is a metabolite of diclofenac arising from 4'-hydroxylation followed by oxidation. It has a role as a metabolite. It is a quinone imine and an organochlorine compound. It derives from a diclofenac.


The molecule <smiles>S(OC1=C(OC)C=C(C2OC=3C(C(=O)C2O)=C(O)C=C(O)C3)C=C1)(O)(=O)=O</smiles> <smiles>S(OC1=C(OC)C=C(C2OC=3C(C(=O)C2O)=C(O)C=C(O)C3)C=C1)(O)(=O)=O</smiles> is [2-methoxy-4-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>OC(=O)Cc1cc(=O)[nH]c(=O)[nH]1</smiles> <smiles>OC(=O)Cc1cc(=O)[nH]c(=O)[nH]1</smiles> is A monocarboxylic acid comprising uracil having a carboxymethyl substituent at the 6-position. Its functional parent is acetic acid . Its functional parent is uracil . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>C[C@H]1[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\c2csc([NH3+])n2)C(=O)N1S([O-])(=O)=O</smiles> <smiles>C[C@H]1[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\c2csc([NH3+])n2)C(=O)N1S([O-])(=O)=O</smiles> is A synthetic monocyclic beta-lactam antibiotic (monobactam), used primarily to treat infections caused by Gram-negative bacteria. It inhibits mucopeptide synthesis in the bacterial cell wall, thereby blocking peptidoglycan crosslinking. It has the role of antibacterial drug . It has the role of EC 2.4.1.129 (peptidoglycan glycosyltransferase) inhibitor . It has the role of drug allergen . It is also related to or classified as monobactam , beta-lactam antibiotic allergen .


The molecule <smiles>CN\\1C2=CC=CC=C2O/C1=C/C3=CC=[N+](C=C3)CCC[N+](C)(C)CCC[N+](C)(C)CCC[N+]4=CC=C(C=C4)/C=C\\5/N(C6=CC=CC=C6O5)C</smiles> is the tetracation of PoPo-1 dye. It has a role as a fluorochrome. It is a cyanine dye, a quaternary ammonium ion, a benzoxazolium ion and a pyridinium ion.


The molecule <smiles>O[C@@]1([C@@H]([C@H](C=2C(C1)=CC(OC)=C(O)C2)C3=CC(OC)=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C=C3)CO)CO</smiles> <smiles>O[C@@]1([C@@H]([C@H](C=2C(C1)=CC(OC)=C(O)C2)C3=CC(OC)=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C=C3)CO)CO</smiles> is beta-D-Glucopyranoside, 2-methoxy-4-[(1S,2S,3S)-1,2,3,4-tetrahydro-3,7-dihydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1-naphthalenyl]phenyl. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


The molecule <smiles>O([C@H]([C@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@@H](CCCC)C)C[C@H](C[C@H](O)CCCC[C@@H](O)C[C@H](O)CN)C)C(=O)C[C@@H](CC(O)=O)C(O)=O</smiles> <smiles>O([C@H]([C@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@@H](CCCC)C)C[C@H](C[C@H](O)CCCC[C@@H](O)C[C@H](O)CN)C)C(=O)C[C@@H](CC(O)=O)C(O)=O</smiles> is Fumonisin C1. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>Clc1ccc(cc1)-c1ccccc1Cl</smiles> <smiles>Clc1ccc(cc1)-c1ccccc1Cl</smiles> is A dichlorobiphenyl that is chlorobenzene in which the hydrogen at position 2 has been replaced by a 4-chlorophenyl group. It is also related to or classified as dichlorobiphenyl , monochlorobenzenes .


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)NC(=O)C)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O)CO)O)CO)CO)O)O</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and beta-D-galactopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->3)-beta-D-Galp and a beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc.


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)([O-])[O-])O</smiles> is a 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of 2'-deoxycytidine 5'-monophosphate (dCMP); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 2'-deoxynucleoside 5'-monophosphate(2-) and a pyrimidine 2'-deoxyribonucleoside 5'-phosphate(2-). It is a conjugate base of a 2'-deoxycytosine 5'-monophosphate.


The molecule <smiles>C1CCN2[C@@H](CN(C1)C(=O)NC3=CC(=CC=C3)F)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> <smiles>C1CCN2[C@@H](CN(C1)C(=O)NC3=CC(=CC=C3)F)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> is (8R,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-N-(3-fluorophenyl)-10-(hydroxymethyl)-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>[H][C@@]12CC[C@](O)([C@H](O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> <smiles>[H][C@@]12CC[C@](O)([C@H](O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is A glucocorticoid that is prednisone in which the oxo group at position 20 is replaced by a hydroxy group. It is a metabolite of prednisone found in human urine. It has the role of human urinary metabolite . Its functional parent is prednisone .     It is also related to or classified as 11-oxo steroid  . It is also related to or classified as C21-steroid  . It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as glucocorticoid , 17alpha-hydroxy steroid , 21-hydroxy steroid , 20-hydroxy steroid .


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


The molecule <smiles>[C@@H]1(N2C(NC(C=C2)=O)=O)O[C@H]3[C@H]([C@H]1OP([O-])(OC[C@H]4O[C@@H](N5C=CC(NC5=O)=O)[C@@H]([C@@H]4OP([O-])(=O)OC3)O)=O)O</smiles> <smiles>[C@@H]1(N2C(NC(C=C2)=O)=O)O[C@H]3[C@H]([C@H]1OP([O-])(OC[C@H]4O[C@@H](N5C=CC(NC5=O)=O)[C@@H]([C@@H]4OP([O-])(=O)OC3)O)=O)O</smiles> is A cyclic pyrimidine dinucleotide that consists of two UMP units cyclised via a 2',5'- and a 3',5'-linkage. Major species at pH 7.3. It is also related to or classified as cyclic pyrimidine dinucleotide , organophosphate oxoanion .


The molecule <smiles>C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3C[C@H]4CC(O[C@H]4O3)O)CC[C@@H]([C@]25CO5)OC(=O)C(C)C)COC(=O)C)OC(=O)C</smiles> is a diterpenoid isolated from Ajuga bracteosa and has been shown to exhibit antifeedant activity. It has a role as an antifeedant and a plant metabolite. It is a furofuran, an acetate ester, a diterpenoid, a cyclic acetal and a spiro-epoxide.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A N-acylsphingosine in which the ceramide N-acyl group is specified as hexadecanoyl (palmitoyl). It has the role of Mycoplasma genitalium metabolite . It has the role of human blood serum metabolite . Its functional parent is hexadecanoic acid . It is also related to or classified as Cer(d34:1)  . It is also related to or classified as N-palmitoyl-sphingoid base  . It is also related to or classified as N-acylsphingosine  .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C(OC)=C3C(OC(=CC3=O)C4=CC=C(OC)C=C4)=C2)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C(OC)=C3C(OC(=CC3=O)C4=CC=C(OC)C=C4)=C2)CO</smiles> is 4',5,6-Trimethylscutellarein 7-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CN1CCN(CC1)C2CC(C2)C3=NC(=C4N3C=CN=C4N)C5=CC6=C(C=C5)C=CC(=N6)C7=CC=CC=C7</smiles> is a member of the class of imidazopyrazines that is imidazo[1,5-a]pyrazin-8-amine carrying additional 2-phenylquinolin-7-yl and 3-(4-methylpiperazin-1-yl)cyclobutyl groups at positions 1 and 3 respectively. It is an inhibitor of insulin growth factor 1 receptor (IGF-1 receptor, IGFR1R) tyrosine kinase. It has a role as an insulin-like growth factor receptor 1 antagonist and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is an imidazopyrazine, a member of quinolines, a N-alkylpiperazine, an aromatic amine and a primary amino compound.


The molecule <smiles>OC(C(O)CCCCCCC)CCCCCCCCC(O)=O</smiles> <smiles>OC(C(O)CCCCCCC)CCCCCCCCC(O)=O</smiles> is 10,11-dihydroxy stearic acid. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>C(C[C@H](C(=O)[O-])[NH3+])C[NH3+]</smiles> is the conjugate acid of D-ornithine having an anionic carboxy group and both amino groups protonated; major species at pH 7.3. It has a role as a human metabolite. It is an ammonium ion derivative and an amino-acid cation. It is a conjugate acid of a D-ornithine.


The molecule <smiles>COC(=O)C1=C(CNC2=C(F)C=C(Cl)C(SCC(F)(F)F)=C2)C=CC=C1</smiles> <smiles>COC(=O)C1=C(CNC2=C(F)C=C(Cl)C(SCC(F)(F)F)=C2)C=CC=C1</smiles> is an aryl sulfide that is benzene substituted by {[2-(methoxycarbonyl)phenyl]methyl}amino, fluoro, chloro, and (2,2,2-trifluoroethyl)sulfanediyl groups at positions 1, 2, 4 and 5, respectively. It is an acaricide discovered by Shandong Kangqiao Bio-technology Co. Ltd that is highly effective against citrus rust mites, red spider mites, and two-spotted spider mites and has excellent leaf penetration properties. It has the role of acaricide .     It is also related to or classified as monofluorobenzenes  . It is also related to or classified as organofluorine compound  . It is also related to or classified as aryl sulfide , benzoate ester , substituted aniline , monochlorobenzenes .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC([C@@H](CC)C)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC([C@@H](CC)C)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A 2-methylbutanoyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of (R)-2-methylbutanoyl-CoA; major species at pH 7.3. It is also related to or classified as 2-methylbutanoyl-CoA(4-)  .


The molecule <smiles>CCCCCCCCCCCCCCC(=O)C(=O)O</smiles> is a oxo fatty acid that is the 2-oxo derivative of palmitic (hexadecanoic) acid. It is an oxo fatty acid, a long-chain fatty acid and a straight-chain fatty acid. It derives from a hexadecanoic acid.


The molecule <smiles>O(C12C3C4N(CC5(C(C4(C6C1C(OC(=O)C7=CC=CC=C7)C(O)(C6)C(OC)C2O)C(OC)CC5)C3OC)COC)C)C(=O)C</smiles> <smiles>O(C12C3C4N(CC5(C(C4(C6C1C(OC(=O)C7=CC=CC=C7)C(O)(C6)C(OC)C2O)C(OC)CC5)C3OC)COC)C)C(=O)C</smiles> is [8-acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate. Its functional parent is aconitane . It is also related to or classified as diterpene alkaloid .


The molecule <smiles>[O-][Cr](=O)(=O)[O-].[K+].[K+]</smiles> is a potassium salt consisting of potassium and chromate ions in a 2:1 ratio. It has a role as a carcinogenic agent and an oxidising agent. It contains a chromate(2-).


The molecule <smiles>C[Si](C)(C)C[C@@H](C(=O)O)N</smiles> is an L-alanine derivative that is L-alanine in which one of the hydrogens of the methyl group is substituted by a trimethylsilyl group. It is a L-alanine derivative and an organosilicon compound.


The molecule <smiles>[H][C@@]12CCC(=C)[C@@H](CC\C(C)=C\COP(O)(=O)OP(O)(O)=O)[C@@]1(C)CCCC2(C)C</smiles> <smiles>[H][C@@]12CCC(=C)[C@@H](CC\C(C)=C\COP(O)(=O)OP(O)(O)=O)[C@@]1(C)CCCC2(C)C</smiles> is the 5alpha,9beta,10alpha-diastereomer of copalyl diphosphate. It is a conjugate acid of 5alpha,9beta,10alpha-labda-8(20),13-dien-15-yl diphosphate(3-) . It is also related to or classified as copalyl diphosphate  .


The molecule <smiles>C1=2NC(C=C3N=C(C=C4NC(=CC5=NC(=C1)C(=C5C)CCC(=O)[O-])C(=C4C)CCC(=O)[O-])C(=C3C)CCC(=O)[O-])=C(C2C)CCC(=O)[O-]</smiles> <smiles>C1=2NC(C=C3N=C(C=C4NC(=CC5=NC(=C1)C(=C5C)CCC(=O)[O-])C(=C4C)CCC(=O)[O-])C(=C3C)CCC(=O)[O-])=C(C2C)CCC(=O)[O-]</smiles> is A cyclic tetrapyrrole anion obtained by deprotonation of the four carboxy groups of coproporphyrin I; major species at pH 7.3. It is also related to or classified as cyclic tetrapyrrole anion .


The molecule <smiles>C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)[C@H]([C@@]4([C@@H](C=C[C@H]5[C@H]4[C@@](C2=O)(OC5(C)C)C)OC(=O)C)COC(=O)C)OC(=O)C)O</smiles> is a tetracyclic diterpenoid isolated from the whole plant of Euphorbia decipiens and exhibits inhibitory activity against prolyl endopeptidase (EC 3.4.21.26). It has a role as a metabolite and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is an acetate ester, a benzoate ester, a tetracyclic diterpenoid, a cyclic ether, a cyclic ketone and a tertiary alpha-hydroxy ketone.


The molecule <smiles>[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)n4c[n+](c5cc(O)ccc45)[Co-4]456N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O</smiles> <smiles>[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)n4c[n+](c5cc(O)ccc45)[Co-4]456N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O</smiles> is the anion of 5-hydroxybenzimidazolylcob(I)amide, formed by loss of a proton from the phosphate OH group. It is the major species at pH 7.3. It has the role of cofactor . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C(C(COP(=O)([O-])OCC(CO)O)O)O</smiles> is an organophosphate oxoanion that is the conjugate base of glycerophosphoglycerol; major species at pH 7.3. It is a conjugate base of a glycerophosphoglycerol.


The molecule <smiles>O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)COC(=O)C)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)NC(C)=O)O)N)C(O)=O)O[C@@H]5[C@H](O)[C@H](O[C@@]([C@H]5O)([C@@H](OP(=O)(OCCN)O)CO[C@H]6O[C@@]([C@H]([C@@H]([C@@H]6O)O)O)([C@@H](O)CO)[H])[H])O[C@@H]7[C@H](O)[C@H](O[C@@]([C@H]7O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)([C@@H](O)CO)[H])O[C@@H]9[C@@H](C[C@@](O[C@@]9([C@H](O)CO[C@@H]%10[C@@H]([C@H]([C@H](CO%10)N)O)O)[H])(C(O)=O)O)O[C@@]%11(C[C@H]([C@H]([C@](O%11)([C@H](O)CO)[H])O)O)C(O)=O)O[C@H]%12O[C@@]([C@H]([C@@H]([C@@H]%12O[C@H]%13O[C@@]([C@H]([C@@H]([C@@H]%13O)O)O)([C@@H](O)CO)[H])O)O)([C@H](O)CO)[H]</smiles> <smiles>O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)COC(=O)C)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)NC(C)=O)O)N)C(O)=O)O[C@@H]5[C@H](O)[C@H](O[C@@]([C@H]5O)([C@@H](OP(=O)(OCCN)O)CO[C@H]6O[C@@]([C@H]([C@@H]([C@@H]6O)O)O)([C@@H](O)CO)[H])[H])O[C@@H]7[C@H](O)[C@H](O[C@@]([C@H]7O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)([C@@H](O)CO)[H])O[C@@H]9[C@@H](C[C@@](O[C@@]9([C@H](O)CO[C@@H]%10[C@@H]([C@H]([C@H](CO%10)N)O)O)[H])(C(O)=O)O)O[C@@]%11(C[C@H]([C@H]([C@](O%11)([C@H](O)CO)[H])O)O)C(O)=O)O[C@H]%12O[C@@]([C@H]([C@@H]([C@@H]%12O[C@H]%13O[C@@]([C@H]([C@@H]([C@@H]%13O)O)O)([C@@H](O)CO)[H])O)O)([C@H](O)CO)[H]</smiles> is an oligosaccharide derivative that is a tridecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 103 lipopolysaccharide (LPS) core region. It is also related to or classified as oligosaccharide derivative .


The molecule <smiles>O=C1OC(=C(C)C2=C1C[C@@H]3[C@@]4([C@](O)(C(C(=O)CC4)(C)C)C[C@H]([C@]3(O2)C)O)C)C</smiles> <smiles>O=C1OC(=C(C)C2=C1C[C@@H]3[C@@]4([C@](O)(C(C(=O)CC4)(C)C)C[C@H]([C@]3(O2)C)O)C)C</smiles> is Ochraceopone E. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(F)cccc1Cl)C(O)=O</smiles> <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(F)cccc1Cl)C(O)=O</smiles> is A penicillin compound having a 6beta-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamido] side-chain. It has the role of antibacterial drug . It is a conjugate acid of flucloxacillin(1-) .  It is also related to or classified as penicillin  . It is also related to or classified as penicillin allergen .


The molecule <smiles>CCNC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion of N(5)-ethyl-L-glutamine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It has a role as a plant metabolite. It is a tautomer of a N(5)-ethyl-L-glutamine.


The molecule <smiles>C1=CC(=C2C(=C1)SC(N2CC(=O)OCC)=O)Cl</smiles> <smiles>C1=CC(=C2C(=C1)SC(N2CC(=O)OCC)=O)Cl</smiles> is the ethyl ester of benazolin. It is used as a post-emergence herbicide used (generally as a salt or ester) for the control of annual weeds in wheat and oilseed rape. It is not approved for use with the European Union. It has the role of proherbicide . It has the role of synthetic auxin . Its functional parent is benazolin . It is also related to or classified as ethyl ester  . It is also related to or classified as benzothiazoles , organochlorine pesticide .


The molecule <smiles>C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)O)O</smiles> is a trihydroxyanthraquinone derived from anthracene by substitution with oxo groups at C-9 and C-10 and with hydroxy groups at C-1, C-2 and C-4. It has a role as a biological pigment, a histological dye and a plant metabolite.


The molecule <smiles>CC(C)[C@@H]([NH3+])C(O)=O</smiles> <smiles>CC(C)[C@@H]([NH3+])C(O)=O</smiles> is the D-enantiomer of valinium. It has the role of plant metabolite . It is a conjugate acid of D-valine . It is also related to or classified as valinium  .


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


The molecule <smiles>C(=C/CO)\CCCCCC</smiles> <smiles>C(=C/CO)\CCCCCC</smiles> is A medium-chain primary fatty alcohol that is (E)-non-2-ene carrying a hydroxy group at position 1. It has the role of pheromone . It has the role of flavouring agent . It has the role of plant metabolite .  It is also related to or classified as primary allylic alcohol  . It is also related to or classified as medium-chain primary fatty alcohol  . It is also related to or classified as volatile organic compound .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)CC4=CC=CC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)CC4=CC=CC=C4</smiles> is N-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CSC(=C1N(C(C)COC)C(=O)C(=O)O)C</smiles> is a monocarboxylic acid that is oxoacetic acid substituted by a (2,4-dimethylthiophen-3-yl)(1-methoxypropan-2-yl)amino group at position 2. It is a metabolite of the herbicide dimethenamid. It has a role as a marine xenobiotic metabolite. It is a member of thiophenes, a monocarboxylic acid, an ether and an aromatic amide.


The molecule <smiles>CC(C)(c1ccc(OCC(O)CO)cc1)c1ccc(OCC(O)CCl)cc1</smiles> <smiles>CC(C)(c1ccc(OCC(O)CO)cc1)c1ccc(OCC(O)CCl)cc1</smiles> is the (3-chloro-2-hydroxypropyl) (2,3-dihydroxypropyl) diether of bisphenol A; a small molecule that inhibits transactivation of the AR amino-terminal domain (NTD). It has the role of androgen antagonist . Its functional parent is glycerol . Its functional parent is bisphenol A . It is also related to or classified as organochlorine compound  . It is also related to or classified as diether .


The molecule <smiles>C/C=C(\\C)/C(=O)O[C@@H]1C[C@H]([C@@H](O[C@H]1C)O[C@H](C)CCCC/C=C/C(=O)O)O</smiles> is a 4-O-[(E)-2-methyl-2-butenoyl]ascaroside derived from (2E,8R)-8-hydroxynon-2-enoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-[(E)-2-methyl-2-butenoyl]ascaroside and an alpha,beta-unsaturated monocarboxylic acid. It derives from an ascr#3 and a (2E,8R)-8-hydroxynon-2-enoic acid.


The molecule <smiles>CC[C@@](C)([H])[C@@]([H])(/C(=N/[C@](CC1=CC=CC=C1)([H])/C(=N/[C@](CC(=O)O)([H])C(=O)O)/O)/O)\N=C(\C/N=C(\[C@@]2(CCCN2C([C@@](CC3=CNC4=CC=CC=C34)([H])/N=C(\[C@@](CC5=CNC6=CC=CC=C56)([H])\N=C(\[C@@](CCCCN)([H])\N=C(\[C@@](CC7=CNC8=CC=CC=C78)([H])\N=C(\[C@@](CC(=N)O)([H])\N=C(\[C@@](CO)([H])N)/O)/O)/O)/O)/O)=O)[H])/O)/O</smiles> <smiles>CC[C@@](C)([H])[C@@]([H])(/C(=N/[C@](CC1=CC=CC=C1)([H])/C(=N/[C@](CC(=O)O)([H])C(=O)O)/O)/O)\N=C(\C/N=C(\[C@@]2(CCCN2C([C@@](CC3=CNC4=CC=CC=C34)([H])/N=C(\[C@@](CC5=CNC6=CC=CC=C56)([H])\N=C(\[C@@](CCCCN)([H])\N=C(\[C@@](CC7=CNC8=CC=CC=C78)([H])\N=C(\[C@@](CC(=N)O)([H])\N=C(\[C@@](CO)([H])N)/O)/O)/O)/O)/O)=O)[H])/O)/O</smiles> is QBP1. It has the role of inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=N3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CCCCC4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=N3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CCCCC4</smiles> is N-[(5S,6R,9R)-8-[cyclohexyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a member of the class of psoralens that is (-)-marmesin in which the hydroxy hydrogen is replaced by a beta-D-glucosyl residue. It has a role as a plant metabolite, a P450 inhibitor and an antioxidant. It is a beta-D-glucoside, a member of psoralens and a monosaccharide derivative. It derives from a nodakenetin.


The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])O</smiles> is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of gamma-Glu-Tyr. Major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a gamma-Glu-Tyr.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4=CC=CC=N4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4=CC=CC=N4</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[1-oxo-2-(2-pyridinyl)ethyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>C(CCNC(=O)N)C[C@@H](C(=O)O)N</smiles> is a L-lysine derivative that is L-lysine having a carbamoyl group at the N(6)-position. It is found in individuals with urea cycle disorders. It has a role as a mouse metabolite and a human metabolite. It is a member of ureas, a L-lysine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a L-homocitrulline zwitterion.


The molecule <smiles>CC/C=C\CCCCCO</smiles> <smiles>CC/C=C\CCCCCO</smiles> is A medium-chain primary fatty alcohol that is (Z)-non-6-ene carrying a hydroxy group at position 1. It has been found in muskmelon and watermelon. It has the role of pheromone . It has the role of flavouring agent . It has the role of cosmetic . It has the role of plant metabolite .  It is also related to or classified as medium-chain primary fatty alcohol  . It is also related to or classified as volatile organic compound , alkenyl alcohol .


The molecule <smiles>[C@@H]1([C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O[C@H]2C(O[C@H]([C@@H]([C@H]2O)O)C)O</smiles> <smiles>[C@@H]1([C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O[C@H]2C(O[C@H]([C@@H]([C@H]2O)O)C)O</smiles> is A glycosylrhamnose consisting of two L-rhamnopyranose units joined by an alpha(1->2) linkage. It is also related to or classified as glycosylrhamnose .


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


The molecule <smiles>CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5(C4CC(=C)CC5)C)C)C)C)O</smiles> is a pentacyclic triterpenoid that is a bisnortriterpene isolated from Salacia madagascariensis and exhibits antileishmanial and antileukemic activities. It has a role as a metabolite, an antileishmanial agent and an antineoplastic agent. It is a pentacyclic triterpenoid, an enone, an enol and a member of quinomethanes.


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


The molecule <smiles>Cl.CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1</smiles> <smiles>Cl.CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1</smiles> is A hydrochloride resulting from the formal reacton of equimolar amounts of hydrogen chloride and amorolfine. An inhibitor of the action of squalene monooxygenase, Delta(14) reductase and D7-D8 isomerase and an antifungal agent, it is used for the topical treatment of fungal nail and skin infections. It has the role of EC 1.14.13.132 (squalene monooxygenase) inhibitor . It has the role of EC 1.3.1.70 (Delta(14)-sterol reductase) inhibitor . It has the role of EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor . It is also related to or classified as hydrochloride , morpholine antifungal drug .


The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CC=C(C=C3)C#N)[C@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CC=C(C=C3)C#N)[C@H](C)CO)C</smiles> is 4-[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as benzenes .


The molecule <smiles>C[C@H]1[C@@H]([C@@](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)N=O)OC</smiles> is a dTDP-sugar having 2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitroso-beta-L-arabino-hexopyranose as the sugar component. It is a dTDP-sugar and a nitroso compound. It is a conjugate acid of a dTDP-2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitroso-beta-L-arabino-hexopyranose(2-).


The molecule <smiles>CC(C)(C)[Si](C)(C)Cl</smiles> is a silyl chloride consisting of a central silicon atom covalently bound to one chloro, one tert-butyl and two methyl groups. tert-Butyldimethylsilyl chloride is a derivatisation agent used in gas chromatography/mass spectrometry applications. It has a role as a chromatographic reagent.


The molecule <smiles>C(C1=CC(=CC(=C1)OC)OC)(=O)[O-]</smiles> <smiles>C(C1=CC(=CC(=C1)OC)OC)(=O)[O-]</smiles> is the conjugate base of 3,5-dimethoxybenzoic acid. It is also related to or classified as methoxybenzoate .


The molecule <smiles>CC(=O)N(CCOC)C[C@H]1[C@H]([C@@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3</smiles> <smiles>CC(=O)N(CCOC)C[C@H]1[C@H]([C@@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3</smiles> is N-[[(2R,3R,4R)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-(2-methoxyethyl)acetamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>NCCCCCC(=O)Nc1ccc2NC(=O)C(=O)c2c1</smiles> <smiles>NCCCCCC(=O)Nc1ccc2NC(=O)C(=O)c2c1</smiles> is isatin bearing a 6-aminohexanamido group at C-5. Its functional parent is isatin .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as indoledione .


The molecule <smiles>S([C@]12C(=O)C3=C(C(O)=CC=C3)C([C@]1(O)[C@@H](O[C@H](C2)CC(=O)O[C@H]4O[C@@H](C(=O)O)[C@H](O)[C@H]([C@@H]4O)O)C)=O)[C@]56C(=O)C7=C(C(O)=CC=C7)C([C@]5(O)[C@@H](O[C@H](C6)CC(=O)OC)C)=O</smiles> <smiles>S([C@]12C(=O)C3=C(C(O)=CC=C3)C([C@]1(O)[C@@H](O[C@H](C2)CC(=O)O[C@H]4O[C@@H](C(=O)O)[C@H](O)[C@H]([C@@H]4O)O)C)=O)[C@]56C(=O)C7=C(C(O)=CC=C7)C([C@]5(O)[C@@H](O[C@H](C6)CC(=O)OC)C)=O</smiles> is Naquihexcin D. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)O</smiles> is a 1-acyl-sn-glycero 3-phospho-(1'-sn-glycerol) in which the acyl group is specified as 9Z-octadecenoyl. It is a conjugate acid of a 1-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).


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


The molecule <smiles>CCN(C1=CC=C(C=C1)C2=NC(=NC(=N2)N3N=CC4=CC=CC=C34)N5N=CC6=CC=CC=C56)CC.C1=CSC(=C1)C(=O)/C=C(\\O)/C(F)(F)F.C1=CSC(=C1)C(=O)/C=C(\\O)/C(F)(F)F.C1=CSC(=C1)C(=O)/C=C(\\O)/C(F)(F)F.[Eu]</smiles> is a europium coordination entity composed of europium(III) coordinated to 4-[4,6-di(1H-indazol-1-yl)-1,3,5-triazin-2-yl]-N,N-diethylaniline and three 4,4,4-trifluoro-1-(thiophen-2-yl)butane-1,3-dione units. It has a role as a fluorochrome.


The molecule <smiles>[NH3+]C(Cc1c[nH]c[nH+]1)C([O-])=O</smiles> <smiles>[NH3+]C(Cc1c[nH]c[nH+]1)C([O-])=O</smiles> is histidinium(1+). It is a conjugate acid of histidine . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>C1=CC=C(C=C1)/C=C/C(=O)N</smiles> is the simplest member of the class of cinnamamides that consists of acrylamide bearing a phenyl substituent at the 3-position.


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


The molecule <smiles>O=C1N2[C@H](C(=O)N[C@H]1CC3=C(NC4=C3C=CC(=C4)OC)C(=O)CC(O)(C)C)CCC2</smiles> <smiles>O=C1N2[C@H](C(=O)N[C@H]1CC3=C(NC4=C3C=CC(=C4)OC)C(=O)CC(O)(C)C)CCC2</smiles> is 20-hydroxy-18-oxotryprostatin A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@@H](C2=CC3=C(C=C2)OCCO3)O</smiles> is a carboxamide obtained by formal condensation of the carboxy group of octanoic acid with the primary amino group of (1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(pyrrolidin-1-yl)propan-1-ol. A ceramide glucosyltransferase inhibitor used (as its tartrate salt) for treatment of Gaucher's disease. It has a role as an EC 2.4.1.80 (ceramide glucosyltransferase) inhibitor. It is a benzodioxine, a N-alkylpyrrolidine, a secondary alcohol and a carboxamide. It is a conjugate base of an eliglustat(1+).


The molecule <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CN=CC=C5</smiles> <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CN=CC=C5</smiles> is (6R,7R,8R)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one. 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)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3</smiles> is N-[(3S,9R,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]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>ClC([C@@H](O)CC1=C2C(NC3=C2C[C@@H]4CC[C@@]5([C@@]([C@@]34C)(CC[C@H]6[C@@]57O[C@@H]7[C@H](O)[C@H](O6)C(O)(C)C)C)O)=CC=C1)(C)C</smiles> <smiles>ClC([C@@H](O)CC1=C2C(NC3=C2C[C@@H]4CC[C@@]5([C@@]([C@@]34C)(CC[C@H]6[C@@]57O[C@@H]7[C@H](O)[C@H](O6)C(O)(C)C)C)O)=CC=C1)(C)C</smiles> is Tolypocladin B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C12=C(C(=C(C(=C1O)O)S(=O)(=O)O)O)C(=O)C3=C(C2=O)C(=C(C(=C3O)O)S(=O)(=O)O)O</smiles> is a hexahydroxyanthraquinone that is 1,3,4,5,7,8-hexahydroxy-9,10-anthraquinone carrying two additional sulfo groups at positions 2 and 6. The disodium salt is the biological stain 'alizarin cyanin BBS'. It has a role as a histological dye. It is an organosulfonic acid and a hexahydroxyanthraquinone. It is a conjugate acid of a 1,3,4,5,7,8-hexahydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonate.


The molecule <smiles>C/C/1=C\\CC/C(=C/C[C@]2(CC[C@H]([C@@H]2CC1)C(C)(C)O)C)/C</smiles> is a tricyclic diterpene with formula C20H32 which is produced by a diterpene cyclase gene expressed in roots of Arabidopsis. It has a role as a plant metabolite. It is a diterpenoid, a tertiary alcohol and a carbobicyclic compound.


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


The molecule <smiles>C1C2=CC=CC=C2SC3=CC=CC=C31</smiles> is a thioxanthene that consists of a xanthene skeleton in which the oxygen atom is replaced by a sulfur atom.


The molecule <smiles>CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C</smiles> is an N-sulfonylurea that consists of 1-butylurea having a tosyl group attached at the 3-position. It has a role as a hypoglycemic agent, a potassium channel blocker, a human metabolite and an insulin secretagogue.


The molecule <smiles>C1C2=CC=CC=C2C(=O)N1</smiles> is a member of the class of isoindoles that is 2,3-dihydro-1H-isoindole in which the hydrogens at positon 1 are replaced by an oxo group. It is a member of isoindoles and a gamma-lactam.


The molecule <smiles>O.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H]3CO[C@@](C)(O[C@H]3[C@H](OC)[C@H]2O)C(O)=O)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O</smiles> <smiles>O.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H]3CO[C@@](C)(O[C@H]3[C@H](OC)[C@H]2O)C(O)=O)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O</smiles> is A glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has the role of antigen . It is also related to or classified as glycopeptidolipid .


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](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)COS(=O)(=O)O)O)O)O)O)O</smiles> is a linear amino trisaccharide that consists of alpha-L-fucose, 6-sulfated beta-D-galactose and N-acetyl-D-glucosamine units connected in sequence by (1->2) and (1->4) links, respectively. It has a role as an epitope. It is an oligosaccharide sulfate and an amino trisaccharide.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)NC3=CC4=C(C=C3)OCO4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)NC3=CC4=C(C=C3)OCO4</smiles> is N-[(3S,9R,10R)-9-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=CC=CC=C1N2CCN(CC2)CCCCN3C(=O)C4=CC=CC=C4C3=O</smiles> is an N-alkylpiperazine that consists of (2-methoxyphenyl)piperazine in which the amine hydrogen is substituted by a 4-(2-phthalimido)butyl group. It has a role as a serotonergic antagonist. It is a N-alkylpiperazine, a N-arylpiperazine and a member of phthalimides. It is a conjugate base of a NAN 190(1+).