The molecule <smiles>O[C@H]1COC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O</smiles> <smiles>O[C@H]1COC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O</smiles> is A UDP-sugar having L-arabinose as the sugar component. It is a conjugate acid of UDP-L-arabinose(2-) . It is also related to or classified as UDP-sugar  .


The molecule <smiles>CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)O)C(=C)C(=O)O3)C(=CC2=O)COC(=O)C(=O)O</smiles> is a sesquiterpene lactone obtained by formal condensation of one of the carboxy groups of oxalic acid with the 15-hydroxy group of lactucin. Found in chicory. It has a role as a plant metabolite. It is an azulenofuran, a cyclic terpene ketone, an enone, an oxo monocarboxylic acid, a sesquiterpene lactone and a secondary alcohol. It derives from an oxalic acid and a lactucin.


The molecule <smiles>Cl.C[C@@H](NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)P(O)(O)=O</smiles> <smiles>Cl.C[C@@H](NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)P(O)(O)=O</smiles> is A hydrochloride that is the monohydrochloride salt of CGP 78608. Potent and selective NMDA antagonist that acts through the glycine site (IC50 = 5 nM). Displays >500-fold selectivity over kainate and AMPA receptors (IC50 values are 2.7 and 3 muM respectively). Anticonvulsant in vivo following systemic administration. It has the role of anticonvulsant . It has the role of prodrug . It has the role of NMDA receptor antagonist . It is also related to or classified as hydrochloride .


The molecule <smiles>C[C@@H]([C@@H](C(=O)O)NC(=O)/C(=N\\OC(C)(C)C(=O)O)/C1=CSC(=N1)N)NS(=O)(=O)O</smiles> is a 1,3-thiazole that is obtained via biohydrolysis of the beta-lactam ring of aztreonam. It has a role as a metabolite and an allergen. It is a member of 1,3-thiazoles, a dicarboxylic acid and a member of sulfamic acids.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C3OC(=O)C=CC3=CC(OC)=C2OC)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C3OC(=O)C=CC3=CC(OC)=C2OC)CO</smiles> is 6,7-Dimethoxy-2-oxo-2H-chromen-8-yl Beta-D-glucopyranoside.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


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(C[C@@H](CC)O)=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(C[C@@H](CC)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A 3-hydroxy fatty acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxypentanoic acid. Its functional parent is (R)-3-hydroxypentanoic acid . It is a conjugate acid of (R)-3-hydroxypentanoyl-CoA(4-) . It is also related to or classified as 3-hydroxy fatty acyl-CoA  . It is also related to or classified as short-chain fatty acyl-CoA .


The molecule <smiles>OC(=O)[C@H]1CCCC[C@]1(O)C1=CC=CC=C1</smiles> <smiles>OC(=O)[C@H]1CCCC[C@]1(O)C1=CC=CC=C1</smiles> is A 2-hydroxy-2-phenylcyclohexanecarboxylic acid that has (1S,2R)-stereoconfiguration. It is also related to or classified as 2-hydroxy-2-phenylcyclohexanecarboxylic acid  .


The molecule <smiles>COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)CCCO</smiles> is a member of 1-benzofurans, a member of guaiacols, a guaiacyl lignin and a primary alcohol. It is an enantiomer of a (2R,3S)-dihydrodehydrodiconiferyl alcohol.


The molecule <smiles>OCc1cc(ccc1O)C(O)CNCCCCCCOCCCCc1ccccc1</smiles> <smiles>OCc1cc(ccc1O)C(O)CNCCCCCCOCCCCc1ccccc1</smiles> is A phenol having a hydroxymethyl group at C-2 and a 1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl group at C-4; derivative of phenylethanolamine. Its functional parent is phenylethanolamine . It is also related to or classified as primary alcohol  . It is also related to or classified as ether  . It is also related to or classified as phenols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as secondary amino compound .


The molecule <smiles>COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC=C(C=C3)O)O</smiles> is a flavonoid phytoalexin that is (S)-naringenin in which the hydroxy group at position 7 is replaced by a methoxy group. It has a role as an antimycobacterial drug and a plant metabolite. It is a dihydroxyflavanone, a monomethoxyflavanone, a flavonoid phytoalexin, a member of 4'-hydroxyflavanones and a (2S)-flavan-4-one. It derives from a (S)-naringenin.


The molecule <smiles>OC(=O)C\C=C\C=C/CCCCCC</smiles> <smiles>OC(=O)C\C=C\C=C/CCCCCC</smiles> is A medium-chain polyunsaturated fatty acid that is dodecanoic acid containing two double bonds at positions 3 and 5 (the 3E,5Z-geoisomer). It is a conjugate acid of (3E,5Z)-dodecadienoate .   It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as polyunsaturated fatty acid , straight-chain fatty acid .


The molecule <smiles>OC(=O)[C@@H]1CCCC[C@@]1(O)C1=CC=CC=C1</smiles> <smiles>OC(=O)[C@@H]1CCCC[C@@]1(O)C1=CC=CC=C1</smiles> is A 2-hydroxy-2-phenylcyclohexanecarboxylic acid that has (1R,2S)-stereoconfiguration. It is also related to or classified as 2-hydroxy-2-phenylcyclohexanecarboxylic acid  .


The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=CN=CN=C43)O)OP(=O)(O1)O</smiles> is a nucleoside 3',5'-cyclic phosphate that is 3',5'-cyclic AMP in which the exocyclic amino group on the purine fragment is replaced by hydrogen It is a 3',5'-cyclic purine nucleotide and a nucleoside 3',5'-cyclic phosphate.


The molecule <smiles>COC1=CC=C(\C=C\C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2)C=C1O</smiles> <smiles>COC1=CC=C(\C=C\C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2)C=C1O</smiles> is A rhaponticin in which the double bond adopts a trans-configuration. It possesses a range of pharmacological activities including antitumour, antiinflammatory, antilipemic and neuroprotective activities. It has the role of hypoglycemic agent . It has the role of antineoplastic agent . It has the role of antilipemic drug . It has the role of angiogenesis inhibitor . It has the role of anti-allergic agent . It has the role of neuroprotective agent . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of EC 2.3.1.85 (fatty acid synthase) inhibitor . It has the role of plant metabolite . Its functional parent is rhapontigenin . It is also related to or classified as rhaponticin  .


The molecule <smiles>OCc1cc(ccc1O)[C@H](O)CNCCCCCCOCCCCc1ccccc1</smiles> <smiles>OCc1cc(ccc1O)[C@H](O)CNCCCCCCOCCCCc1ccccc1</smiles> is 2-(Hydroxymethyl)-4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenol in which the stereocentre has S configuration. It is also related to or classified as 2-(hydroxymethyl)-4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenol  .


The molecule <smiles>O=C=C=C=O</smiles> <smiles>O=C=C=C=O</smiles> is carbon suboxide.  It is also related to or classified as allenes  . It is also related to or classified as carbon oxide .


The molecule <smiles>OC(=O)CCCCCCCCCCCCC1CCC=C1</smiles> <smiles>OC(=O)CCCCCCCCCCCCC1CCC=C1</smiles> is A monounsaturated long-chain fatty acid composed of tridecanoic acid having a 2-cyclopentenyl substituent at the 13-position. It has the role of plant metabolite . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as cyclopentenyl fatty acid , monounsaturated fatty acid .


The molecule <smiles>O[C@@H]1CO[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1CO[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O</smiles> is A UDP-sugar having alpha-xylose as the sugar component.  It is an important metabolite in the nucleotide sugar metabolism in animals, plants, fungi, and bacteria. It has the role of fundamental metabolite . It is a conjugate acid of UDP-alpha-D-xylose(2-) . It is also related to or classified as UDP-sugar  .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylcholine 32:1 in which the acyl groups at C-1 and C-2 are tetradecanoyl and (9Z)-octadecenoyl respectively. It has a role as a mouse metabolite. It is a phosphatidylcholine 32:1 and a tetradecanoate ester. It derives from an oleic acid.


The molecule <smiles>OCc1cc(ccc1O)[C@@H](O)CNCCCCCCOCCCCc1ccccc1</smiles> <smiles>OCc1cc(ccc1O)[C@@H](O)CNCCCCCCOCCCCc1ccccc1</smiles> is 2-(Hydroxymethyl)-4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenol in which the stereocentre has R configuration. It is also related to or classified as 2-(hydroxymethyl)-4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenol  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(O)CCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCC(O)CCCCCC</smiles> is A secondary fatty alcohol that is hexacosane substituted by a hydroxy group at position 7. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as hexacosanol .


The molecule <smiles>CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)CS(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion resulting from the removal of a proton from the sulfonic acid group of metamizole. It is a conjugate base of a metamizole.


The molecule <smiles>OC(=O)CC(CC(O)=O)C(O)=O</smiles> <smiles>OC(=O)CC(CC(O)=O)C(O)=O</smiles> is A tricarboxylic acid that is glutaric acid in which one of the beta-hydrogens is substituted by a carboxy group. It is a conjugate acid of tricarballylate . It is also related to or classified as tricarboxylic acid .


The molecule <smiles>CNc1cc(OC)c(cc1Cl)C(=O)N[C@H]1CCN(Cc2ccccc2)[C@H]1C</smiles> <smiles>CNc1cc(OC)c(cc1Cl)C(=O)N[C@H]1CCN(Cc2ccccc2)[C@H]1C</smiles> is an optically active form of nemonapride having (2S,3S)-configuration. It is also related to or classified as N-(1-benzyl-2-methylpyrrolidin-3-yl)-5-chloro-2-methoxy-4-(methylamino)benzamide  .


The molecule <smiles>Oc1ccc(cc1O)-c1oc2c(O)c([O-])cc(O)c2c(=O)c1O</smiles> <smiles>Oc1ccc(cc1O)-c1oc2c(O)c([O-])cc(O)c2c(=O)c1O</smiles> is A flavonoid oxoanion obtained by deprotonation of the 7-hydroxy group of gossypetin. It is the 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>CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(O)=O)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C</smiles> <smiles>CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(O)=O)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C</smiles> is pheophorbide a. It is a conjugate acid of pheophorbide a(2-) . It is also related to or classified as pheophorbide  .


The molecule <smiles>O(C(=O)C(C)C)C1=C(OC)C=C(C=C1)C=O</smiles> <smiles>O(C(=O)C(C)C)C1=C(OC)C=C(C=C1)C=O</smiles> is Vanillin isobutyrate. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)C(=O)[C@H]1O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)C(=O)[C@H]1O</smiles> is A secondary alpha-hydroxy ketone that is adenosine 5'-monophosphate in which the hydroxy group at position 3' is replaced by an oxo group. Its functional parent is adenosine 5'-monophosphate . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as purine ribonucleoside 5'-monophosphate , cyclic ketone .


The molecule <smiles>C1=CC=C(C=C1)C2=CC(=CC(=C2)Cl)Cl</smiles> is a dichlorobiphenyl that is 1,3-dichlorobenzene in which the hydrogen at position 5 has been replaced by a phenyl group. It is a dichlorobiphenyl and a dichlorobenzene.


The molecule <smiles>CCCCCCCCCCCCC[C@H](O)CC(=O)OC</smiles> <smiles>CCCCCCCCCCCCC[C@H](O)CC(=O)OC</smiles> is methyl (S)-3-hydroxypalmitate. Its functional parent is (S)-3-hydroxypalmitic acid . It is also related to or classified as methyl 3-hydroxypalmitate  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)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)CO)O)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O[C@@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialoheptaosylceramide where the sialoheptaosyl portion contains three sialic acid residues. It is a conjugate acid of an alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)(3-).


The molecule <smiles>C[C@@H](NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)P(O)(O)=O</smiles> <smiles>C[C@@H](NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)P(O)(O)=O</smiles> is A phosphonic acid in which the hydrogen attached to phosphorous is substituted by a 1-{[(7-bromo-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)methyl]amino}ethyl group. Potent and selective NMDA antagonist that acts through the glycine site (IC50 = 5 nM). Displays >500-fold selectivity over kainate and AMPA receptors (IC50 values are 2.7 and 3 muM respectively). Anticonvulsant in vivo following systemic administration. It has the role of anticonvulsant . It has the role of NMDA receptor antagonist .  It is also related to or classified as organobromine compound  . It is also related to or classified as phosphonic acids , quinoxaline derivative , secondary amino compound .


The molecule <smiles>CC(C)(C)C[C@@]1([H])[C@](C#N)(C=2C=CC(=CC2F)Cl)[C@](C=3C=CC=C(C3F)Cl)([H])[C@]([H])(/C(=N/C=4C=CC(=CC4OC)C(=O)O)/O)N1</smiles> <smiles>CC(C)(C)C[C@@]1([H])[C@](C#N)(C=2C=CC(=CC2F)Cl)[C@](C=3C=CC=C(C3F)Cl)([H])[C@]([H])(/C(=N/C=4C=CC(=CC4OC)C(=O)O)/O)N1</smiles> is idasanutlin is an orally available, small molecule, antagonist of MDM2 (mouse double minute 2; Mdm2 p53 binding protein homolog), with potential antineoplastic activity. Idasanutlin binds to MDM2 blocking the interaction between the MDM2 protein and the transcriptional activation domain of the tumor suppressor protein p53. By preventing the MDM2-p53 interaction, p53 is not enzymatically degraded and the transcriptional activity of p53 is restored. This may lead to p53-mediated induction of tumor cell apoptosis. MDM2, a zinc finger nuclear phosphoprotein and negative regulator of the p53 pathway, is often overexpressed in cancer cells and has been implicated in cancer cell proliferation and survival. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCC1=C(C)C2=[N+]3C1=Cc1c(C)c4C(=O)[C@H](C(=O)OC)C5=C6[C@@H](CCC([O-])=O)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2</smiles> <smiles>CCC1=C(C)C2=[N+]3C1=Cc1c(C)c4C(=O)[C@H](C(=O)OC)C5=C6[C@@H](CCC([O-])=O)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2</smiles> is A cyclic tetrapyrrole anion that is the conjugate base of chlorophyllide a arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate acid of chlorophyllide a(2-) . It is also related to or classified as cyclic tetrapyrrole anion .


The molecule <smiles>C(CCC(CN)=O)(OCCCCCC)=O</smiles> <smiles>C(CCC(CN)=O)(OCCCCCC)=O</smiles> is 5-aminolevulinic acid hexyl ester. Its functional parent is delta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC1CNC(=O)NC1=O</smiles> is a pyrimidone obtained by formal addition of hydrogen across the 5,6-position of thymine. It has a role as a metabolite, a human metabolite and a mouse metabolite. It derives from a thymine.


The molecule <smiles>OC(CN1CCN(CC1)c1cccc(Cl)c1)C(c1ccccc1)c1ccccc1</smiles> <smiles>OC(CN1CCN(CC1)c1cccc(Cl)c1)C(c1ccccc1)c1ccccc1</smiles> is an N-alkylpiperazine that is 1-(3-chlorophenyl)piperazine carrying a 3,3-diphenyl-2-hydroxyprop-1-yl group at position 4. A selective h5-HT1D antagonist, displaying 60-fold selectivity over h5-HT1B, and exhibiting little or no affinity for a range of other receptor types. It has the role of geroprotector . It has the role of serotonergic antagonist . It is also related to or classified as secondary alcohol  . It is also related to or classified as N-alkylpiperazine , N-arylpiperazine , monochlorobenzenes .


The molecule <smiles>C[C@]12CCC[C@]3([C@@H]1[C@](C(=O)C4=C3C=C5C(=C4)C(=O)C(=CC5=O)OC)(OC2)O)C</smiles> is a heteropentacyclic compound that is the 9-methoxy derivative of alisiaquinone A. An antiplasmodial drug isolated from New Caledonian deep water sponge. It has a role as a metabolite and an antiplasmodial drug. It is an organic heteropentacyclic compound, a cyclic hemiketal and a member of p-quinones. It derives from an alisiaquinone A.


The molecule <smiles>[O-]C(=O)[C@@]12[C@@H](C[C@]3([C@@]4(CC[C@]5([C@]([C@H](CC[C@@]5([C@]4(CC=C3[C@@]1(CC(C)(C)CC2)[H])[H])C)O)(C)C([O-])=O)[H])C)C)O</smiles> <smiles>[O-]C(=O)[C@@]12[C@@H](C[C@]3([C@@]4(CC[C@]5([C@]([C@H](CC[C@@]5([C@]4(CC=C3[C@@]1(CC(C)(C)CC2)[H])[H])C)O)(C)C([O-])=O)[H])C)C)O</smiles> is 16alpha-hydroxygypsogenate(2-). It is also related to or classified as isoprenoid  . It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>CC(C)=CCC1=C(C=2C(C(=COC2C=3C=CC(C)(C)OC13)C4=CC=C(C=C4)OC)=O)O</smiles> <smiles>CC(C)=CCC1=C(C=2C(C(=COC2C=3C=CC(C)(C)OC13)C4=CC=C(C=C4)OC)=O)O</smiles> is A chemical compound known for its unique structural and functional properties. It is a derivative of osajin, a naturally occurring flavonoid found in the fruit of Maclura pomifera (Osage orange). It is also related to or classified as organic molecular entity .


The molecule <smiles>CNC(=O)C1=NC=CC(COC2=NN=C(NC3=CC=C(Cl)C=C3)C3=C2OC=C3)=C1</smiles> <smiles>CNC(=O)C1=NC=CC(COC2=NN=C(NC3=CC=C(Cl)C=C3)C3=C2OC=C3)=C1</smiles> is A member of the class of furopyridazines that is furo[2,3-d]pyridazine substituted by (4-chlorophenyl)amino and [2-(methylcarbamoyl)pyridin-4-yl]methoxy groups at positions 4 and 7, respectively. It is a potent inhibitor of VEGFR2/3, c-Kit and PDGFRalpha. It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It has the role of vascular endothelial growth factor receptor antagonist . It has the role of apoptosis inducer . It is also related to or classified as anilines , furopyridazine , pyridinecarboxamide , aromatic ether , monochlorobenzenes .


The molecule <smiles>S(NC(N)=O)(=O)(=O)C1=CC=C(C=C1)N</smiles> <smiles>S(NC(N)=O)(=O)(=O)C1=CC=C(C=C1)N</smiles> is sulfacarbamide.  It is also related to or classified as sulfonamide  . It is also related to or classified as benzenes .


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O</smiles> is a dTDP-sugar having alpha-D-glucopyranose as the sugar portion. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a dTDP-alpha-D-glucose(2-).


The molecule <smiles>[C-]#[C-]</smiles> <smiles>[C-]#[C-]</smiles> is the dianion formed by loss of the two protons from acetylene (ethyne). It is also related to or classified as diatomic carbon .


The molecule <smiles>CC1=C(C2=C(C3=C1OC4=C([C@@H]3C(C)C)C(=O)C(C(=C4C)OC)(C)C)O[C@@H](CC2=O)C5=CC=CC=C5)O</smiles> is an organic heterotetracyclic compound that is 2,3,10,12-tetrahydro-4H,11H-pyrano[2,3-a]xanthene-4,11-dione substituted by methyl groups at positions 6, 8, 10, and 10, and by hydroxy, isopropyl, methoxy, phenyl, and groups at positions 5, 12, 9, and 2, respectively (the S,R-enantiomer). It is isolated from the leaves of Baeckea frutescens and exhibits cytotoxicity against leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is an ether, an extended flavonoid, an organic heterotetracyclic compound and a member of phenols.


The molecule <smiles>CC1c2c(OC1(C)C)n(C)c1ccccc1c2=O</smiles> <smiles>CC1c2c(OC1(C)C)n(C)c1ccccc1c2=O</smiles> is Lemobiline. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , oxacycle .


The molecule <smiles>CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC([O-])=O)C([O-])=O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)[NH3+])OC(=O)C[C@@H](CC([O-])=O)C([O-])=O</smiles> <smiles>CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC([O-])=O)C([O-])=O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)[NH3+])OC(=O)C[C@@H](CC([O-])=O)C([O-])=O</smiles> is A tetracarboxylic acid anion resulting from the protonation of the amino group and the deprotonation of all four carboxy groups of fumonisin B1. This is the major species at pH 7.3. It is also related to or classified as ammonium ion derivative , tetracarboxylic acid anion .


The molecule <smiles>O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Zn+2]</smiles> is a hydrate that is the hexahydrate form of zinc sulfate. It is a hydrate and a metal sulfate. It contains a zinc sulfate.


The molecule <smiles>OC[C@H](COP([O-])(=O)OC[C@@H](CO)O)OC(CCCCCCC/C=C\CCCCCCCC)=O</smiles> <smiles>OC[C@H](COP([O-])(=O)OC[C@@H](CO)O)OC(CCCCCCC/C=C\CCCCCCCC)=O</smiles> is an anionic phospholipid that is the conjugate base of (R,R)-2-oleoylglycero-1-phospho-1'-glycerol obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is also related to or classified as anionic phospholipid .


The molecule <smiles>O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A UDP-sugar having alpha-D-glucuronic acid as the sugar component. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is alpha-D-glucuronic acid . It is a conjugate acid of UDP-alpha-D-glucuronate(3-) . It is also related to or classified as UDP-D-glucuronic acid  .


The molecule <smiles>C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@@H]4[C@H]([C@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O</smiles> is a proanthocyanidin obtained by the condensation of (-)-epicatechin units. It has a role as an antioxidant, an anti-HIV agent, a metabolite and an angiogenesis modulating agent. It is a hydroxyflavan and a proanthocyanidin. It derives from a (-)-epicatechin.


The molecule <smiles>CC(C)=C1CCC([C@]2(CCC(C3=C([C@]21[H])C(C)CC3)C)[H])C</smiles> <smiles>CC(C)=C1CCC([C@]2(CCC(C3=C([C@]21[H])C(C)CC3)C)[H])C</smiles> is A diterpene that is produced by a diterpene synthase from Catenulispora acidiphila. It has the role of bacterial metabolite . It is also related to or classified as diterpene  . It is also related to or classified as organic tricyclic compound .


The molecule <smiles>OC(C[NH+]1CCN(CC1)c1cccc(Cl)c1)C(c1ccccc1)c1ccccc1</smiles> <smiles>OC(C[NH+]1CCN(CC1)c1cccc(Cl)c1)C(c1ccccc1)c1ccccc1</smiles> is an organic cation that is the conjugate acid of 3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol, arising from selective protonation of one of the piperazine nitrogens. It is a conjugate acid of 3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>O(C(=O)[C@@]12[C@@H](C[C@]3([C@@]4(CC[C@]5([C@]([C@H](CC[C@@]5([C@]4(CC=C3[C@@]1(CC(C)(C)CC2)[H])[H])C)O)(C)C([O-])=O)[H])C)C)O)[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O</smiles> <smiles>O(C(=O)[C@@]12[C@@H](C[C@]3([C@@]4(CC[C@]5([C@]([C@H](CC[C@@]5([C@]4(CC=C3[C@@]1(CC(C)(C)CC2)[H])[H])C)O)(C)C([O-])=O)[H])C)C)O)[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O</smiles> is 16alpha-hydroxygypsogenate 28-beta-D-glucoside(1-). Its functional parent is 16alpha-hydroxygypsogenate(2-) . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>C1(=C(Cl)C=CC=C1)[C@@H](CNC(C)C)O</smiles> <smiles>C1(=C(Cl)C=CC=C1)[C@@H](CNC(C)C)O</smiles> is A  1-(2-chlorophenyl)-2-isopropylaminoethanol that has (S)-configuration. It is also related to or classified as 1-(2-chlorophenyl)-2-isopropylaminoethanol  .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H](C#N)C3=CC=CC=C3)O)O)O)O)O)O</smiles> is a disaccharide derivative that is 6-O-beta-D-xylopyranosyl-beta-D-glucopyranose having an (R)-mandelonitrile group at the anomeric position. It is a glycoside and a disaccharide derivative. It derives from a (R)-mandelonitrile.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 26 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>Cl.OC(CN1CCN(CC1)c1cccc(Cl)c1)C(c1ccccc1)c1ccccc1</smiles> <smiles>Cl.OC(CN1CCN(CC1)c1cccc(Cl)c1)C(c1ccccc1)c1ccccc1</smiles> is A hydrochloride that is the monohydrochloride salt of 3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol. A selective h5-HT1D antagonist, displaying 60-fold selectivity over h5-HT1B, and exhibiting little or no affinity for a range of other receptor types. It has the role of serotonergic antagonist . It has the role of prodrug . It is also related to or classified as hydrochloride .


The molecule <smiles>ClC1=CC(=CC=C1)N1CCN(CC2=CN=CN2CC2=CC=C(C=C2)C#N)CC1=O</smiles> <smiles>ClC1=CC(=CC=C1)N1CCN(CC2=CN=CN2CC2=CC=C(C=C2)C#N)CC1=O</smiles> is A member of the class of imidazoles that is 1H-imidazole substituted by (4-cyanophenyl)methyl and [4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl groups at positions 1 and 5, respectively. It is a dual inhibitor of FPTase and GGPTase-I. It has the role of antineoplastic agent . It has the role of EC 2.5.1.58 (protein farnesyltransferase) inhibitor . It has the role of EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor . It is also related to or classified as nitrile  . It is also related to or classified as imidazoles , piperazinone , tertiary amino compound , monochlorobenzenes .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)NCCO)O)O</smiles> is a hydroxy fatty amide ascaroside obtained by obtained by formal condensation of the 26-hydroxy group of (26R)-26-hydroxy-N-(2-hydroxyethyl)-3-oxoheptacosanamide 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 a hydroxy fatty amide ascaroside, a N-acylethanolamine and a monocarboxylic acid amide.


The molecule <smiles>CCN1CCN(CC2=CC=C(C=C2)C2=CC3=C(N[C@H](C)C4=CC=CC=C4)N=CN=C3N2)CC1</smiles> <smiles>CCN1CCN(CC2=CC=C(C=C2)C2=CC3=C(N[C@H](C)C4=CC=CC=C4)N=CN=C3N2)CC1</smiles> is A 6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine which adopts an R-configuration. It is a potent inhibitor of human EGFR, VEGFR and HER2 receptor tyrosine kinases and exhibits anticancer and antiangiogenic activity. It has the role of antineoplastic agent . It has the role of trypanocidal drug . It has the role of angiogenesis inhibitor . It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It has the role of apoptosis inducer . It has the role of epidermal growth factor receptor antagonist . It is also related to or classified as 6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine  .


The molecule <smiles>OC[C@H](COP([O-])(=O)OC[C@@H](CO)OC(CCCCCCC/C=C\CCCCCCCC)=O)OC(CCCCCCC/C=C\CCCCCCCC)=O</smiles> <smiles>OC[C@H](COP([O-])(=O)OC[C@@H](CO)OC(CCCCCCC/C=C\CCCCCCCC)=O)OC(CCCCCCC/C=C\CCCCCCCC)=O</smiles> is A 2-acylglycerophospho-(2'-acylglycerol)(1-) obtained by deprotonation of the phosphate OH group of (R,R)-bis-(2-oleoylglycero)-1-phosphate; major species at pH 7.3. It is also related to or classified as 2-acylglycerophospho-(2'-acylglycerol)(1-)  .


The molecule <smiles>C1(=C(Cl)C=CC=C1)[C@H](CNC(C)C)O</smiles> <smiles>C1(=C(Cl)C=CC=C1)[C@H](CNC(C)C)O</smiles> is A 1-(2-chlorophenyl)-2-isopropylaminoethanol that has (R)-configuration. It is also related to or classified as 1-(2-chlorophenyl)-2-isopropylaminoethanol  .


The molecule <smiles>CC(=O)OC1=CC2=C(S1)CCN(C2)[C@H](C3=CC=CC=C3F)C(=O)C4CC4.Cl</smiles> is a hydrochloride obtained by reaction of (R)-prasugrel with one equivalent of hydrochloric acid (the racemic salt is a cardiovascular drug). It contains a (R)-prasugrel(1+). It is an enantiomer of a (S)-prasugrel hydrochloride.


The molecule <smiles>[H][C@@]12CCC3=C(C=C(O)C=C3)[C@@]1([H])OCCN2CCC</smiles> <smiles>[H][C@@]12CCC3=C(C=C(O)C=C3)[C@@]1([H])OCCN2CCC</smiles> is an organic heterotricyclic compound that is (4aR,10bR)-3,4,4a,5,6,10b-hexahydro-2H-naphtho[1,2-b][1,4]oxazine substituted by propyl and hydroxy groups at positions 4 and 9, respectively. It is a potent dopamine D2-receptor agonist and its hydrochloride salt was under clinical development by Merck & Co as a potential antiparkinsonian agent (now discontinued). It has the role of anticonvulsant . It has the role of antiparkinson drug . It has the role of dopamine agonist .  It is also related to or classified as phenols  . It is also related to or classified as organic heterotricyclic compound , tertiary amino compound .


The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@H](O)[C@H](N)CO</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@H](O)[C@H](N)CO</smiles> is A (2R,3S)-2-aminooctadec-4-ene-1,3-diol in which the double bond has E geochemistry. It is also related to or classified as (2R,3S)-2-aminooctadec-4-ene-1,3-diol  .


The molecule <smiles>CN1CCN(CC1)c1nc2cc(ccc2n2cccc12)C(F)(F)F</smiles> <smiles>CN1CCN(CC1)c1nc2cc(ccc2n2cccc12)C(F)(F)F</smiles> is A pyrroloquinoxaline that is pyrrolo[1,2-a]quinoxaline bearing additional 4-methylpiperazin-1-yl and trifluoromethyl substituents at positions 4 and 7 respectively. A 5-hydroxytryptamine receptor 1B (5-HT1B) full agonist, 10-fold selective over 5-HT1A and 1000-fold selective over 5-HT2C receptors. Centrally active following systemic administration. It has the role of serotonergic agonist . It is also related to or classified as organofluorine compound  . It is also related to or classified as N-arylpiperazine , pyrroloquinoxaline .


The molecule <smiles>C1C[C@]2([C@]([C@]([C@H]1O)(C)C=O)(CC[C@@]3([C@@]2(CC=C4[C@]3(CC[C@@]5([C@]4(CC(CC5)(C)C)[H])C(=O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)[H])C)[H])C</smiles> <smiles>C1C[C@]2([C@]([C@]([C@H]1O)(C)C=O)(CC[C@@]3([C@@]2(CC=C4[C@]3(CC[C@@]5([C@]4(CC(CC5)(C)C)[H])C(=O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)[H])C)[H])C</smiles> is gypsogenin 28-beta-D-glucoside. Its functional parent is gypsogenin . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>C[C@@]12CC[C@@]3(C(=C1CC(CC2)(C)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C</smiles> is a pentacyclic triterpenoid that is oleanane which has a double bond between positions 13 and 18, and in which the hydrogen at the 3beta position is replaced by a hydroxy group. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a hydride of an oleanane.


The molecule <smiles>[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(=O)CO)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C([O-])=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(=O)CO)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C([O-])=O)[C@H](O)[C@H](O)CO</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the carboxy and phosphate functions of CMP-N-glycoloyl-beta-neuraminic acid; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>O=C1N(C=CC(=N1)N)[C@]2(O[C@H](OC2)CO)[H]</smiles> <smiles>O=C1N(C=CC(=N1)N)[C@]2(O[C@H](OC2)CO)[H]</smiles> is troxacitabine. It is also related to or classified as nucleobase-containing molecular entity , carbohydrate derivative .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@H]([C@H]3O)O)OC4[C@H](O[C@H]([C@H]([C@H]4O)O)O)CO)CO)CO)O)O)O)O</smiles> is a heteroglycan consisting of beta-(1->4)-linked D-glucose (G) and D-mannose (M) in a proportion of 5:8. The basic polymeric repeating unit has the pattern: GGMMGMMMMMGGM, with branching through beta-(1->3)- and beta-(1->6)-glucosyl linkages. Acetate groups are present on C-6 every 9-19 units of the main chain. It has a role as a nutraceutical.


The molecule <smiles>Cl.CN(C)CCN(Cc1cccs1)c1ccccn1</smiles> <smiles>Cl.CN(C)CCN(Cc1cccs1)c1ccccn1</smiles> is A hydrochloride that is the monohydrochloride salt of methapyrilene. It has the role of sedative . It has the role of H1-receptor antagonist . It has the role of anti-allergic agent . It has the role of carcinogenic agent . Its functional parent is methapyrilene . It is also related to or classified as hydrochloride .


The molecule <smiles>C=1C=C(C=CC1C(C(=O)[O-])C)CC(C(=O)[O-])C</smiles> <smiles>C=1C=C(C=CC1C(C(=O)[O-])C)CC(C(=O)[O-])C</smiles> is A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of carboxyibuprofen. It has the role of drug metabolite . It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>[H+].[H+].[H+].[H+].[O-]C(=O)\C=C/C([O-])=O.[O-]C(=O)\C=C/C([O-])=O.CN1CCN(CC1)c1nc2cc(ccc2n2cccc12)C(F)(F)F</smiles> <smiles>[H+].[H+].[H+].[H+].[O-]C(=O)\C=C/C([O-])=O.[O-]C(=O)\C=C/C([O-])=O.CN1CCN(CC1)c1nc2cc(ccc2n2cccc12)C(F)(F)F</smiles> is A maleate salt that is the dimaleate salt of 4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline. A 5-hydroxytryptamine receptor 1B (5-HT1B) full agonist, 10-fold selective over 5-HT1A and 1000-fold selective over 5-HT2C receptors. Centrally active following systemic administration. It has the role of serotonergic agonist . It has the role of prodrug . It is also related to or classified as maleate salt .


The molecule <smiles>C(C=C)N1C(=O)C(NC1=S)CC(C)C</smiles> <smiles>C(C=C)N1C(=O)C(NC1=S)CC(C)C</smiles> is albutoin. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(C)CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxoisoheptadecanoyl-CoA. It is an 11,12-saturated fatty acyl-CoA(4-) and a long-chain 3-oxo-fatty acyl-CoA(4-). It is a conjugate base of a 3-oxoisoheptadecanoyl-CoA.


The molecule <smiles>C1C2CC3C4CC5CC(C14)C(C2)C3C5</smiles> <smiles>C1C2CC3C4CC5CC(C14)C(C2)C3C5</smiles> is diamantane.  It is also related to or classified as polycyclic alkane  . It is also related to or classified as polycyclic cage .


The molecule <smiles>CC(=O)N[C@H]1C(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]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(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]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched ten-membered mannooligosaccharide derivative consisting of eight D-mannosyl residues and two N-acetylglucosamine residues, one of which is at the reducing end. It is also related to or classified as high-mannose oligosaccharide , N-glycan derivative .


The molecule <smiles>O=C(O)/C=C/C=C/[C@H]1C(=C[C@@H](O)C2[C@@H]1[C@@H](C[C@@H](C2)CO)C)C</smiles> <smiles>O=C(O)/C=C/C=C/[C@H]1C(=C[C@@H](O)C2[C@@H]1[C@@H](C[C@@H](C2)CO)C)C</smiles> is Tanzawaic acid R. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>O1C(C(OC)C(=O)C2=C1C=C(O)C(OC)=C2O)C3=CC(O)=C(OC)C=C3</smiles> <smiles>O1C(C(OC)C(=O)C2=C1C=C(O)C(OC)=C2O)C3=CC(O)=C(OC)C=C3</smiles> is 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-3,4-dihydro-2H-1-benzopyran-4-one. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C=1C=C(C=CC1C(C(=O)O)C)CC(C(=O)O)C</smiles> <smiles>C=1C=C(C=CC1C(C(=O)O)C)CC(C(=O)O)C</smiles> is A dicarboxylic acid that is ibuprofen in which one of the methyl groups in the isobutyl portion has been converted to the corresponding carboxylic acid. It has the role of drug metabolite . Its functional parent is ibuprofen . It is a conjugate acid of carboxyibuprofen anion . It is a conjugate acid of carboxyibuprofen(2-) . It is also related to or classified as dicarboxylic acid .


The molecule <smiles>C(N1C(C2=C3C(C1=O)=CC=CC3=CC=C2)=O)CCSC4=C(C(O)=O)C=CC=C4</smiles> <smiles>C(N1C(C2=C3C(C1=O)=CC=CC3=CC=C2)=O)CCSC4=C(C(O)=O)C=CC=C4</smiles> is A benzoisoquinoline that is 1H-benzo[de]isoquinoline-1,3(2H)-dione in which the hydrogen attached to the nitrogen has been replaced by a 3-[(2-carboxyphenyl)thio]propyl group. It is a selective LPA2 receptor non-lipid agonist. It has the role of apoptosis inhibitor . It has the role of G-protein-coupled receptor agonist . It is also related to or classified as benzoic acids , aryl sulfide , benzoisoquinoline .


The molecule <smiles>O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> <smiles>O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is the alpha-anomer of D-galacturonic acid. It is a conjugate acid of alpha-D-galacturonate . It is also related to or classified as D-galactopyranuronic acid  .


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)N)N</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-glutamine with the amino group of L-phenylalanine. It derives from a L-glutamine and a L-phenylalanine.


The molecule <smiles>Clc1ccc2Nc3ccccc3C(=Nc2c1)N1CCNCC1</smiles> <smiles>Clc1ccc2Nc3ccccc3C(=Nc2c1)N1CCNCC1</smiles> is A dibenzodoazepine substituted with chloro and piperazino groups which is a major metabolite of clozapine; a potent and selective 5-HT2C serotonin receptor antagonist. It has the role of metabolite . It has the role of serotonergic antagonist . It has the role of delta-opioid receptor agonist .  It is also related to or classified as organochlorine compound  . It is also related to or classified as piperazines , dibenzodiazepine .


The molecule <smiles>COc1cc(O)c2c(c1)oc1c(O)ccc(O)c1c2=O</smiles> <smiles>COc1cc(O)c2c(c1)oc1c(O)ccc(O)c1c2=O</smiles> is A member of the xanthone family that is bellidin substituted with a methyl group at O-3.  A natural product found  particularly in Swertia chirata and Gentianella campestris. It has the role of metabolite . It has the role of hypoglycemic agent . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is bellidin . It is also related to or classified as polyphenol , xanthones .


The molecule <smiles>C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O)O</smiles> is flavone substituted with hydroxy groups at C-4', -5, -6 and -7. It has a role as a metabolite. It derives from an apigenin. It is a conjugate acid of a scutellarein(1-).


The molecule <smiles>[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)C=C2C[C@@H](O)CC[C@]12C</smiles> <smiles>[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)C=C2C[C@@H](O)CC[C@]12C</smiles> is A 20-oxo steroid that is pregnenolone carrying an additional hydroxy substituent at the 7beta-position. It has the role of animal metabolite . It has the role of fungal xenobiotic metabolite . Its functional parent is pregnenolone . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as 7beta-hydroxy steroid  .  It is also related to or classified as C21-steroid  . It is also related to or classified as 20-oxo steroid .


The molecule <smiles>C=CCOC1=C(C=C(C=C1)CC(=O)O)Cl</smiles> is an aromatic ether in which the ether oxygen links an allyl group to the 4-position of (3-chlorophenyl)acetic acid.A non-steroidal anti-inflammatory drug, it was withdrawn from the UK market in 1979 due to concerns with its association with vasculitis and rash. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and a drug allergen. It is an aromatic ether, a monocarboxylic acid and a member of monochlorobenzenes.


The molecule <smiles>C(CCCCCCC/C=C\CCCCCCCC)(OC[C@@H](COP(O)(=S)O)OC)=O</smiles> <smiles>C(CCCCCCC/C=C\CCCCCCCC)(OC[C@@H](COP(O)(=S)O)OC)=O</smiles> is A glycerophospholipid obtained by formal condensation of the carboxy group of oleic acid with the primary hydroxy group of (2S)-2-methylglycero-3-phosphothionate. It has the role of lysophosphatidic acid receptor 3 agonist . Its functional parent is oleic acid . It is also related to or classified as organic thiophosphate , glycerophospholipid , ether lipid .


The molecule <smiles>[H][C@@]12CCC3=C(C=C(O)C=C3)[C@@]1([H])OCC[NH+]2CCC</smiles> <smiles>[H][C@@]12CCC3=C(C=C(O)C=C3)[C@@]1([H])OCC[NH+]2CCC</smiles> is A tertiary ammonium ion that is the conjugate acid of naxagolide arising from the protonation of the tertiary amino group. Major microspecies at pH 7.3. It is a conjugate acid of naxagolide . It is also related to or classified as tertiary ammonium ion  .


The molecule <smiles>O(C(C)(C)C)C1=CC=C(C=C1)NC(C)=O</smiles> <smiles>O(C(C)(C)C)C1=CC=C(C=C1)NC(C)=O</smiles> is butacetin. It is also related to or classified as anilide  . It is also related to or classified as acetamides .


The molecule <smiles>C/C=C\\1/CN2[C@H]3C[C@@H]1[C@@H]([C@@H]2CC4=C3NC5=CC=CC=C45)C=O</smiles> is an indole alkaloid that is vellosimine in which the carbon bearing the aldehyde function has been epimerised. It has a role as a plant metabolite. It is an aldehyde, an indole alkaloid and an organic heteropentacyclic compound. It derives from a hydride of a sarpagan.


The molecule <smiles>C1[C@H]([C@H]([C@H](OC(/C=C/C2=CC=C(C(=C2)O)O)=O)C[C@]1(O)C(=O)[O-])O)OC(/C=C/C3=CC(=C(C=C3)O)O)=O</smiles> <smiles>C1[C@H]([C@H]([C@H](OC(/C=C/C2=CC=C(C(=C2)O)O)=O)C[C@]1(O)C(=O)[O-])O)OC(/C=C/C3=CC(=C(C=C3)O)O)=O</smiles> is major species at pH 7.3. It is also related to or classified as cyclitol carboxylic acid anion .


The molecule <smiles>CC(=O)N[C@H]1C(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]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(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]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched ten-membered mannooligosaccharide derivative consisting of eight D-mannosyl residues and two N-acetylglucosamine residues, one of which is at the reducing end. It is also related to or classified as glucosamine oligosaccharide , mannooligosaccharide derivative , N-glycan derivative .


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


The molecule <smiles>C[C@@H](CC[C@H](N)C(O)=O)NC(N)=[NH2+]</smiles> <smiles>C[C@@H](CC[C@H](N)C(O)=O)NC(N)=[NH2+]</smiles> is the cation obtained by protonation of the imine nitrogen of (5S)-5-methyl-L-arginine. It is a conjugate acid of (5S)-5-methyl-L-arginine . It is also related to or classified as guanidinium ion  .


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCC=2C=CC=CC2)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCC=2C=CC=CC2)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is an alpha-galactosylceramide in which the nitrogen carries a hexacosanamido group and C-4 carries in addition to a hydroxy function a 9-phenylnonyl group. Essentially a phytosphingosine analogue with a truncated lipid chain terminating in a benzene ring, it has been used in investigations on the binding affinity of glycolipids to CD1d molecules. Its functional parent is alpha-D-galactose . It is also related to or classified as alpha-galactosylceramide  .


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC)[C@@H]1O</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC)[C@@H]1O</smiles> is thevetin B. Its functional parent is digitoxigenin . It is also related to or classified as gentiobiosylthevetoside  . It is also related to or classified as trisaccharide derivative .


The molecule <smiles>OC[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A UDP-sugar having D-galactose as the sugar component. It has the role of human metabolite . It is a conjugate acid of UDP-D-galactose(2-) . It is also related to or classified as UDP-sugar  .


The molecule <smiles>[O-]P(=O)([O-])[Se-]</smiles> is a trivalent inorganic anion obtained by removal of all three protons from selenophosphoric acid. It has a role as a human metabolite. It is a phosphorus oxoanion and a trivalent inorganic anion.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)CO)O)O)O)O)O</smiles> is a C-glycosyl compound that is isovitexin in which the hydroxyl hydrogen at position 7 is replaced by an alpha-L-rhamnosyl-(1->2)-beta-D-glucosyl moiety. It has a role as a metabolite. It is a dihydroxyflavone, a C-glycosyl compound, a glycosyloxyflavone and a disaccharide derivative. It derives from an isovitexin.


The molecule <smiles>CC(=O)N[C@H]1C(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]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(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]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A high-mannose oligosaccharide consisting of one D-glucosyl residue, eight D-mannosyl residues and two N-acetylglucosamine residues, one of which is at the reducing end. It is also related to or classified as high-mannose oligosaccharide , N-glycan derivative .


The molecule <smiles>O(C1[C@@H](O)[C@@H](O)C(O[C@H]1OC=2C(=O)C3=C(OC2C4=CC=C(O)C=C4)C(=C(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)C=C3O)CC=C(C)C)C)[C@@H]6OC[C@@H](O)C(O)C6O</smiles> <smiles>O(C1[C@@H](O)[C@@H](O)C(O[C@H]1OC=2C(=O)C3=C(OC2C4=CC=C(O)C=C4)C(=C(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)C=C3O)CC=C(C)C)C)[C@@H]6OC[C@@H](O)C(O)C6O</smiles> is Epimedoside E. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[C@@]1(C(N=C(N1)C2=C(C=CC=N2)C(=O)O)=O)(C)C(C)C</smiles> <smiles>[C@@]1(C(N=C(N1)C2=C(C=CC=N2)C(=O)O)=O)(C)C(C)C</smiles> is A 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinic acid that has S configuration. It is a conjugate acid of (S)-imazapyr(1-) . It is also related to or classified as 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinic acid  .


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCC=2C=CC=CC2)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCC=2C=CC=CC2)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is an alpha-galactosylceramide in which the nitrogen carries a hexacosanamido group and C-4 carries in addition to a hydroxy function a 7-phenylhexyl group. Essentially a phytosphingosine analogue with a truncated lipid chain terminating in a benzene ring, it has been used in investigations on the binding affinity of glycolipids to CD1d molecules. Its functional parent is alpha-D-galactose . It is also related to or classified as alpha-galactosylceramide  .


The molecule <smiles>CN1C2=C(C(=CC=C2)OC)C(=C(C1=O)C(=O)N(C)C3=CC=C(C=C3)C(F)(F)F)O</smiles> <smiles>CN1C2=C(C(=CC=C2)OC)C(=C(C1=O)C(=O)N(C)C3=CC=C(C=C3)C(F)(F)F)O</smiles> is tasquinimod is a quinoline-3-carboxamide linomide analogue with antiangiogenic and potential antineoplastic activities. Tasquinimod has been shown to decrease blood vessel density but the exact mechanism of action is not known. This agent has also been shown to augment the antineoplastic effects of docetaxel and androgen ablation in a murine model of prostate cancer involving human prostate cancer xenografts. It is also related to or classified as organic molecular entity .


The molecule <smiles>C(OCC1CCCO1)(=O)C=2C=CC=NC2</smiles> <smiles>C(OCC1CCCO1)(=O)C=2C=CC=NC2</smiles> is thurfyl nicotinate. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>C1C(=NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]</smiles> is dianion of dihydrofolic acid arising from deprotonation of both carboxylic acid functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a dicarboxylic acid dianion and a member of dihydrofolates. It is a conjugate base of a dihydrofolic acid.


The molecule <smiles>C1(C(N=C(N1)C2=C(C=CC=N2)C(=O)O)=O)(C(C)C)C</smiles> <smiles>C1(C(N=C(N1)C2=C(C=CC=N2)C(=O)O)=O)(C(C)C)C</smiles> is A pyridinemonocarboxylic acid that is nicotinic acid which is substituted at position 2 by a 4,5-dihydro-imidazol-2-yl group, which in turn is substituted at positions 4, 4, and 5 by isopropyl, ethyl, and oxo groups, respectively. It is also related to or classified as imidazolone , pyridinemonocarboxylic acid , imidazolines , pyridines .


The molecule <smiles>CCCCC/C(/[H])=C(/[H])\C/C(/[H])=C(/[H])\CCCCCCCCC(=O)O</smiles> <smiles>CCCCC/C(/[H])=C(/[H])\C/C(/[H])=C(/[H])\CCCCCCCCC(=O)O</smiles> is 10(Z),13(Z)-Nonadecadienoic acid, a polyunsaturated fatty acid characterized by its 19-carbon chain and the presence of two cis double bonds located at the 10th and 13th carbon atoms, plays a significant role in the field of biochemical research, particularly in the study of lipid metabolism and membrane biology. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCN1CCCC1CNC(=O)c1cc(c(N)cc1OC)S(=O)(=O)CC</smiles> <smiles>CCN1CCCC1CNC(=O)c1cc(c(N)cc1OC)S(=O)(=O)CC</smiles> is A member of the class of benzamides resulting from the formal condensation of the carboxy group of 4-amino-5-(ethylsulfonyl)-2-methoxybenzoic acid with the primary amino group of 2-(aminomethyl)-1-ethylpyrrolidine. It is a potent, selective dopamine D2 and D3 receptor antagonist. It is an atypical antipsychotic/antischizophrenic agent with limited extrapyrimidal side effects. It has the role of xenobiotic . It has the role of second generation antipsychotic . It has the role of environmental contaminant .   It is also related to or classified as sulfone  . It is also related to or classified as benzamides , aromatic amine , pyrrolidines , aromatic amide .


The molecule <smiles>[NH4+].[NH4+].[NH4+].[NH4+].N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N</smiles> <smiles>[NH4+].[NH4+].[NH4+].[NH4+].N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N</smiles> is ammonium hexacyanoferrate(4-). It is also related to or classified as hexacyanoferrate(4-) salt , ammonium salt .


The molecule <smiles>CCCC[C@@H](C)[C@@H](O)[C@@H](O)C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N</smiles> <smiles>CCCC[C@@H](C)[C@@H](O)[C@@H](O)C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N</smiles> is A pentol that is (3S,5R,10R,12S,14S,15R,16R)-12,16-dimethylicosane-3,5,10,14,15-pentol in which the pro-S hydrogen at position 2 is substituted by an amino group. It results from hydrolysis of the O-acyl bonds of fumonisin B1. It is also related to or classified as pentol  . It is also related to or classified as primary amino compound .


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCC=2C=CC=CC2)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCC=2C=CC=CC2)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is an alpha-galactosylceramide in which the nitrogen carries a hexacosanamido group and C-4 carries in addition to a hydroxy function a 4-phenylbutyl group. Essentially a phytosphingosine analogue with a truncated lipid chain terminating in a benzene ring, it has been used in investigations on the binding affinity of glycolipids to CD1d molecules. Its functional parent is alpha-D-galactose . It is also related to or classified as alpha-galactosylceramide  .


The molecule <smiles>C(OCC)(=O)N1[C@H](C(O)=O)CSC1</smiles> <smiles>C(OCC)(=O)N1[C@H](C(O)=O)CSC1</smiles> is telmesteine. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1CC(CCC1CC2CCC(CC2)N=C=O)N=C=O</smiles> is a diisocyanate consisting of dicyclohexylmethane with two isocyanate groups at the 4- and 4'-positions. It has a role as an allergen.


The molecule <smiles>CCCCCCCCCCCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a (2S)-2-methylacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2S)-2-methyltetradecanoic acid. It is a (2R)-2-methylacyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (2S)-2-methyltetradecanoyl-CoA(4-).


The molecule <smiles>Oc1cccc2c(O)nccc12</smiles> <smiles>Oc1cccc2c(O)nccc12</smiles> is an isoquinolinol that is isoquinoline in which the hydrogens at positions 1 and 5 are replaced by hydroxy groups. It has the role of EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor . It is also related to or classified as isoquinolinol .


The molecule <smiles>CNC(=O)CCC(=O)C(O)=O</smiles> <smiles>CNC(=O)CCC(=O)C(O)=O</smiles> is N-methyl-2-oxoglutaramic acid. Its functional parent is 2-oxoglutaramic acid . It is a conjugate acid of N-methyl-2-oxoglutaramate . It is also related to or classified as 2-oxo monocarboxylic acid  .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C[NH3+])O)O)[NH3+])O[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O)O)[NH3+]</smiles> is an organic cation obtained by protonation of the four free amino groups and deprotonation of the phosphate OH groups of 5''-phosphoribostamycin; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It derives from a ribostamycin(4+). It is a conjugate acid of a 5''-phosphoribostamycin.


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCC=2C=CC=CC2)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCC=2C=CC=CC2)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is an alpha-galactosylceramide in which the nitrogen carries a hexacosanamido group and C-4 carries in addition to a hydroxy function a 2-phenylethyl group. Essentially a phytosphingosine analogue with a truncated lipid chain terminating in a benzene ring, it has been used in investigations on the binding affinity of glycolipids to CD1d molecules. Its functional parent is alpha-D-galactose . It is also related to or classified as alpha-galactosylceramide  .


The molecule <smiles>[H][C@]1(OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> <smiles>[H][C@]1(OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> is A UDP-sugar having D-galactose as the sugar component. It is a conjugate acid of UDP-D-galactofuranose(2-) . It is also related to or classified as UDP-sugar  .


The molecule <smiles>COC1=CC(=CC(=C1O)CSC2=NC3=CC=CC=C3S2)/C=C(\\C#N)/C(=O)N</smiles> is an organic sulfide that consists of 1,3-benzothiazole-2-thiol in which the hydrogen attached to the sulfur atom is replaced by a 5-[(1E)-3-amino-2-cyano-3-oxoprop-1-en-1-yl]-2-hydroxy-3-methoxybenzyl group. It acts as an epidermal growth factor receptor antagonist. It has a role as an epidermal growth factor receptor antagonist. It is an enamide, a nitrile, a member of phenols, an aromatic ether, a member of benzothiazoles, an organic sulfide and a primary carboxamide. It derives from a 1,3-benzothiazole-2-thiol.


The molecule <smiles>[H][C@]12SCC(CSc3nc(=O)c(=O)[nH]n3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O</smiles> <smiles>[H][C@]12SCC(CSc3nc(=O)c(=O)[nH]n3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O</smiles> is A third-generation cephalosporin compound having 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetylamino and [(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl side-groups. It has the role of EC 3.5.2.6 (beta-lactamase) inhibitor . It has the role of antibacterial drug . It has the role of drug allergen . It is a conjugate acid of ceftriaxone(1-) . It is also related to or classified as cephalosporin  . It is also related to or classified as oxime O-ether  . It is also related to or classified as 1,3-thiazoles , 1,2,4-triazines .


The molecule <smiles>CNC(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1</smiles> <smiles>CNC(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1</smiles> is A monocarboxylic acid amide that is the methylamide of 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylbutanoic acid. It has the role of drug metabolite .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as piperidines , monochlorobenzenes .


The molecule <smiles>O(C(=O)[C@@]12CC[C@]3([C@@]4(CC[C@]5([C@]([C@H](CC[C@@]5([C@]4(CC=C3[C@@]1(CC(C)(C)CC2)[H])[H])C)O)(C)C([O-])=O)[H])C)C)[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O</smiles> <smiles>O(C(=O)[C@@]12CC[C@]3([C@@]4(CC[C@]5([C@]([C@H](CC[C@@]5([C@]4(CC=C3[C@@]1(CC(C)(C)CC2)[H])[H])C)O)(C)C([O-])=O)[H])C)C)[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O</smiles> is gypsogenate 28-beta-D-glucoside(1-). Its functional parent is gypsogenic acid . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O</smiles> is a kaempferol O-glucoside that is kaempferol attached to a beta-L-glucopyranosyl moiety at position 3 via a glycosidic linkage. It has a role as a metabolite. It is a beta-L-glucoside, a kaempferol O-glucoside, a monosaccharide derivative, a trihydroxyflavone and a member of flavonols. It derives from a beta-L-glucose.


The molecule <smiles>C1=2C[C@@H]3[C@@]4(CCC([C@H]5[C@@]4(C1=C(C(=CC2)O)O5)CC[NH+]3CC=C)=O)O</smiles> <smiles>C1=2C[C@@H]3[C@@]4(CCC([C@H]5[C@@]4(C1=C(C(=CC2)O)O5)CC[NH+]3CC=C)=O)O</smiles> is an ammonium ion resulting from the protonation of the nitrogen of naloxone. It is a conjugate acid of naloxone . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C(=CC(NCCO)=O)C1=CC=CC=C1</smiles> <smiles>C(=CC(NCCO)=O)C1=CC=CC=C1</smiles> is idrocilamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as cinnamamides .


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the 1- and 2-acyl groups are specified as heptadecanoyl and oleoyl respectively. It derives from an oleic acid and a heptadecanoic acid.


The molecule <smiles>[NH3+][C@@H](CNC(=O)C([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CNC(=O)C([O-])=O)C([O-])=O</smiles> is the conjugate base of N(3)-oxalyl-L-2,3-diaminopropionic acid having anionic carboxy groups and a protonated primary amino group; major species at pH 7.3. It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>NC(=O)c1cccc(N)c1</smiles> <smiles>NC(=O)c1cccc(N)c1</smiles> is A substituted aniline that is benzamide in which one of the meta- hydrogens is replaced by an amino group. It has the role of EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor . It is also related to or classified as benzamides , substituted aniline .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OC4[C@@H]([C@@H]([C@H](O4)CO)O)O)O)OP(=O)([O-])[O-])N</smiles> is tetraanion of ADP-D-ribose 2'-phosphate. It has a role as a human metabolite. It is a conjugate base of an ADP-D-ribose 2'-phosphate.


The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O</smiles> <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O</smiles> is conjugate base of penicillin N. It is also related to or classified as penicillinate anion  .


The molecule <smiles>CNC(=O)C1=CC=CC2=C1C=CC(=C2)OC3=C4C=C(C(=CC4=NC=C3)OCC5(CC5)N)OC</smiles> is a naphthalenecarboxamide obtained from formal condensation of the carboxy group of aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl}oxy)-1-naphthoic acid with methylamine. It has a role as an antineoplastic agent, a fibroblast growth factor receptor antagonist and a vascular endothelial growth factor receptor antagonist. It is a member of quinolines, an aromatic ether, a member of cyclopropanes, a primary amino compound and a naphthalenecarboxamide. It is a conjugate base of an E-3810(1+).


The molecule <smiles>C=1C=2NC=C(C2C(=CC1)O)CCN</smiles> <smiles>C=1C=2NC=C(C2C(=CC1)O)CCN</smiles> is A member of the class of tryptamines that is tryptamine in which the the indole ring has been substituted by a hydroxy group at position 4. It is also related to or classified as tryptamines , primary amino compound , hydroxyindoles .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C(O)=O)[C@@H](O)[C@H]1OP(O)(O)=O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C(O)=O)[C@@H](O)[C@H]1OP(O)(O)=O</smiles> is A nicotinic acid dinucleotide that is NADP(+) in which the carboxamide group on the pyridine ring is replaced by a carboxy group. It has the role of metabolite . It has the role of calcium channel agonist . It has the role of signalling molecule . Its functional parent is NADP(+) . It is a conjugate acid of nicotinate-adenine dinucleotide phosphate(4-) . It is also related to or classified as nicotinic acid dinucleotide .


The molecule <smiles>C[N+](C)(C)CCCCC[N+](C)(C)C</smiles> <smiles>C[N+](C)(C)CCCCC[N+](C)(C)C</smiles> is A quarternary ammonium cation that is cadaverine in which the terminal amino hydrogens are substituted methyl groups. Its bromide and iodide salt exhibits ganglionic blocking activity and used in the treatment of hypertension. It has the role of vasodilator agent . It has the role of antihypertensive agent . Its functional parent is cadaverine . It is also related to or classified as quaternary ammonium ion  .


The molecule <smiles>CC(=C)C(CC1=CC(=CC2=C1OC(C=C2)(C)C)C3=CC(=O)C4=C(C=C(C=C4O3)O)O)O</smiles> is an extended flavonoid that is 2',2'-dimethyl-2'H,4H-2,6'-bichromen-4-one substituted by hydroxy groups at positions 5 and 7 and a 2-hydroxy-3-methylbut-3-en-1-yl group at position 8'. Isolated from Epimedium sagittatum, it exhibits inhibitory activity against platelet aggregation. It has a role as a metabolite and a platelet aggregation inhibitor. It is a dihydroxyflavone, an extended flavonoid and a secondary alcohol.


The molecule <smiles>CC1=CC2=C(C=C1)C(CCC2)(C)C</smiles> is a member of the class of tetralins that is tetralin substituted by methyl groups at positions 1, 1 and 6 respectively. It has a role as a metabolite. It is a member of tetralins and an ortho-fused bicyclic hydrocarbon. It derives from a hydride of a tetralin.


The molecule <smiles>CCCCCCCCNC(=O)Cc1ccc(O)c(OC)c1</smiles> <smiles>CCCCCCCCNC(=O)Cc1ccc(O)c(OC)c1</smiles> is A monocarboxylic acid amide that is the N-octyl amide of homovanillic acid. It has the role of protective agent . Its functional parent is homovanillic acid . It is also related to or classified as guaiacols  . It is also related to or classified as monocarboxylic acid amide  .


The molecule <smiles>[Na+].[Na+].[Na+].[Na+].[O-]P([O-])(=O)OP([O-])([O-])=O</smiles> <smiles>[Na+].[Na+].[Na+].[Na+].[O-]P([O-])(=O)OP([O-])([O-])=O</smiles> is an inorganic sodium salt comprised of a diphosphate(4-) anion and four sodium(1+) cations. More commonly known as tetrasodium pyrophosphate, it finds much use in the food industry as an emulsifier and in dental hygiene as a calcium-chelating salt. It has the role of chelator . It has the role of food emulsifier . It has the role of food thickening agent . It is also related to or classified as inorganic sodium salt .


The molecule <smiles>CO/C=C(\\C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)/C(=O)O</smiles> is an aryloxypyrimidine having a 4,6-diphenoxypyrimidine skeleton in which one of the phenyl rings is cyano-substituted at C-2 and the other carries a 1-carboxy-2-methoxyethenyl substituent, also at C-2. It is a metabolite of the fungicidal agrochemical azoxystrobin. It has a role as a marine xenobiotic metabolite. It is an aromatic ether, an aryloxypyrimidine, an enol ether and a nitrile.


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCC=2C=CC(=CC2)C=3C=CC=CC3)=O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCC=2C=CC(=CC2)C=3C=CC=CC3)=O</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 11-([1,1'-biphenyl]-4-yl)undecanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .


The molecule <smiles>[Br-].[Br-].C[N+](C)(C)CCCCC[N+](C)(C)C</smiles> <smiles>[Br-].[Br-].C[N+](C)(C)CCCCC[N+](C)(C)C</smiles> is the bromide salt of pentamethonium. It is a ganglion blocker and exhibits antihypertensive activity. It has the role of vasodilator agent . It has the role of antihypertensive agent . It is also related to or classified as bromide salt , quaternary ammonium salt .


The molecule <smiles>C([C@H]([C@@H]([C@H](C=O)O)O)O)C(=O)O</smiles> is the 5-deoxygenated analogue of D-glucuronic acid. It derives from a D-glucuronic acid. It is a conjugate acid of a 5-deoxy-D-glucuronate.


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCC[C@H](C)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>CC(C)CCCC(C)CCCC(C)CCC[C@H](C)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 pristanoyl-CoA in which C-2 of the pristanoyl group has S-configuration. It is a conjugate acid of (2S)-pristanoyl-CoA(4-) . It is also related to or classified as pristanoyl-CoA  .


The molecule <smiles>O=C1N2[C@@]34N(C=5C=CC=CC5[C@@]3(O)C[C@H]2C(=O)N6C1=CC=7C8=C(C=CC=C8)NC7C(C=C6)(C)C)C(C4CO)(C)C</smiles> <smiles>O=C1N2[C@@]34N(C=5C=CC=CC5[C@@]3(O)C[C@H]2C(=O)N6C1=CC=7C8=C(C=CC=C8)NC7C(C=C6)(C)C)C(C4CO)(C)C</smiles> is okaramine E. Its functional parent is okaramine A . It is also related to or classified as pyrroloindole .


The molecule <smiles>Cl.[H][C@@]12CCC3=C(C=C(O)C=C3)[C@@]1([H])OCCN2CCC</smiles> <smiles>Cl.[H][C@@]12CCC3=C(C=C(O)C=C3)[C@@]1([H])OCCN2CCC</smiles> is the hydrochloride salt of naxagolide. It has the role of anticonvulsant . It has the role of antiparkinson drug . It has the role of dopamine agonist . It is also related to or classified as hydrochloride .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C(\C)=C\[C@@H](C)C[C@@H](C)C[C@@H](C)CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C(\C)=C\[C@@H](C)C[C@@H](C)C[C@@H](C)CCCCCCCC</smiles> is A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitoic acid, and at the 3-position with (2E,4S,6S,8S)-2,4,6,8-tetramethylhexadec-2-enoic acid. It has the role of epitope . Its functional parent is alpha,alpha-trehalose . It is also related to or classified as hexadecanoate ester  . It is also related to or classified as sulfoglycolipid , polyacyl alpha,alpha-trehalose derivative .


The molecule <smiles>[C@@]12(C([C@@]3(CC(CC[C@@]3([C@H](C1)O)C(O)=O)(C)C)[H])=CC[C@]4([C@]2(CC[C@@]5([C@@]4(CC[C@@H](C5(C)C)O)C)[H])C)[H])C</smiles> <smiles>[C@@]12(C([C@@]3(CC(CC[C@@]3([C@H](C1)O)C(O)=O)(C)C)[H])=CC[C@]4([C@]2(CC[C@@]5([C@@]4(CC[C@@H](C5(C)C)O)C)[H])C)[H])C</smiles> is A pentacyclic triterpenoid that is oleanane which has been substituted by hydroxy groups at the 3beta and 16beta positions, dehydrogenated to introduce a double bond at the 12-13 position, and in which the methyl substituent at position 17 has undergone oxidation to give the corresponding carboxylic acid. Found in the cactus Myrtillocactus cochal. It has the role of plant metabolite . It is a conjugate acid of cochalate .    It is also related to or classified as secondary alcohol  . It is also related to or classified as hydroxy carboxylic acid , monocarboxylic acid , pentacyclic triterpenoid .


The molecule <smiles>OC(=O)\C=C/C(O)=O.OC(=O)\C=C/C(O)=O.CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CCOC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)CC1)NC(=O)c1ccccc1</smiles> <smiles>OC(=O)\C=C/C(O)=O.OC(=O)\C=C/C(O)=O.CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CCOC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)CC1)NC(=O)c1ccccc1</smiles> is A maleate salt obtained by combining proglumetacin with two molar equivalents of maleic acid. Used to control pain and inflammation associated with musculoskeletal and joint disorders. Following oral adminitration, it is metabolied to indometacin and proglumide, a drug with antisecretory effects that helps prevent injury to the stomach lining. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of antipyretic . It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor . It has the role of lipoxygenase inhibitor . It is also related to or classified as maleate salt .


The molecule <smiles>C(NCCCC(O)=O)(C(C)(C)C)=O</smiles> <smiles>C(NCCCC(O)=O)(C(C)(C)C)=O</smiles> is pivagabine. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC/C=C\\C/C=C\\C=C\\C(C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)O</smiles> is a hydroxydocosahexaenoic acid that consists of (4Z,7Z,10Z,14E,16Z,19Z)-docosahexaenoic acid bearing an additional 13-hydroxy substituent. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a hydroxydocosahexaenoic acid and a secondary allylic alcohol. It is a conjugate acid of a (4Z,7Z,10Z,14E,16Z,19Z)-13-hydroxydocosahexaenoate.


The molecule <smiles>CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4[c-](C(=O)OC)c(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C</smiles> <smiles>CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4[c-](C(=O)OC)c(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C</smiles> is dianion of pheophorbide a. It is also related to or classified as cyclic tetrapyrrole anion .


The molecule <smiles>O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+].[O-]P([O-])(=O)OP([O-])([O-])=O</smiles> <smiles>O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+].[O-]P([O-])(=O)OP([O-])([O-])=O</smiles> is A hydrate that is the decahydrate form of sodium diphosphate. It has the role of chelator . It has the role of food emulsifier . It has the role of food thickening agent . It is also related to or classified as hydrate .


The molecule <smiles>C/C(=C/O)/C(=C/C(=O)C(=O)O)/O</smiles> is a dihydroxy monocarboxylic acid that is 2,4-dihydroxy-2,4-hexadienoic acid bearing additional methyl and oxo substituents at positions 5 and 6 respectively. It has a role as a bacterial xenobiotic metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a dihydroxy monocarboxylic acid and a muconic semialdehyde. It is a conjugate acid of a 2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoate.


The molecule <smiles>O=C1N2[C@H]3N(C=4C=CC=CC4[C@@]3(O)C[C@H]2C(=O)N5C1=CC=6C7=C(C=CC=C7)NC6C(C=C5)(C)C)C(C=C)(C)C</smiles> <smiles>O=C1N2[C@H]3N(C=4C=CC=CC4[C@@]3(O)C[C@H]2C(=O)N5C1=CC=6C7=C(C=CC=C7)NC6C(C=C5)(C)C)C(C=C)(C)C</smiles> is okaramine A. Its functional parent is Okaramine N . It is also related to or classified as pyrroloindole .


The molecule <smiles>OC(=O)C\C=C/C(=O)C(O)=O</smiles> <smiles>OC(=O)C\C=C/C(=O)C(O)=O</smiles> is 2-Oxohex-3-enedioic acid in which the C=C double bond has Z configuration. It is a conjugate acid of (3Z)-2-oxohex-3-enedioate . It is also related to or classified as 2-oxohex-3-enedioic acid  .


The molecule <smiles>CO[C@H]1\C=C\C=C(C)\C[C@H](C)[C@H](O)[C@H](C)\C=C(C)\C=C(OC)\C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O)[C@H](C)[C@H](O1)C(C)C</smiles> <smiles>CO[C@H]1\C=C\C=C(C)\C[C@H](C)[C@H](O)[C@H](C)\C=C(C)\C=C(OC)\C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O)[C@H](C)[C@H](O1)C(C)C</smiles> is the most used of the bafilomycins, a family of toxic macrolide antibiotics derived from Streptomyces griseus. It has the role of ferroptosis inhibitor . It has the role of fungicide . It has the role of toxin . It has the role of EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor . It has the role of apoptosis inducer . It has the role of EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor . It has the role of bacterial metabolite . It has the role of potassium ionophore . It has the role of autophagy inhibitor . It is also related to or classified as macrolide antibiotic , oxanes , cyclic hemiketal .


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCC=2C=CC(=CC2)C(F)(F)F)=O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCC=2C=CC(=CC2)C(F)(F)F)=O</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 11-(4-trifluoromethyl)undecanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .


The molecule <smiles>[H][C@@]12CC[C@H](C)[C@@]3(C[C@@]4(C)C(O3)=C(C)C(=O)C(C(=O)OC)=C4C)[C@@]1(C)CCC(=O)OC2(C)C</smiles> <smiles>[H][C@@]12CC[C@H](C)[C@@]3(C[C@@]4(C)C(O3)=C(C)C(=O)C(C(=O)OC)=C4C)[C@@]1(C)CCC(=O)OC2(C)C</smiles> is A meroterpenoid with formula C26H36O6 isolated from the fungus Aspergillus novofumigatus. It is an intermediate produced in the biosynthetic pathway leading to the synthesis of novofumigatonin. It has the role of Aspergillus metabolite . It is also related to or classified as methyl ester  . It is also related to or classified as organic heterotetracyclic compound , cyclic ketone , epsilon-lactone , meroterpenoid .


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


The molecule <smiles>CCC(C(C(NC(=O)N)=O)CC)C</smiles> <smiles>CCC(C(C(NC(=O)N)=O)CC)C</smiles> is an N-acylurea in which the acyl substituent is 2-ethyl-3-methylpentanoyl. A monoureide sedative, it has a duration of hypnotic effect similar to that of the short-acting barbiturates. It has the role of sedative . It is also related to or classified as N-acylurea .


The molecule <smiles>CCCC(CC(=O)OCC)O</smiles> is a fatty acid ester that is the ethyl ester of 3-hydroxyhexanoic acid. It derives from a 3-hydroxyhexanoic acid.


The molecule <smiles>OC(=O)\C=C/C=C(/O)C(O)=O</smiles> <smiles>OC(=O)\C=C/C=C(/O)C(O)=O</smiles> is A hexadienedioic acid compound having a 2-hydroxy substituent and with configuration (2E,4Z); 2-hydroxylated cis,cis-muconic acid. Its functional parent is muconic acid . It is a conjugate acid of (2E,4Z)-2-hydroxymuconate(2-) . It is also related to or classified as hexadienedioic acid , 2-hydroxydicarboxylic acid , dicarboxylic fatty acid .


The molecule <smiles>CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@]4(C)OC[C@]13[C@@H]2[C@@H](O)[C@@H]4O</smiles> <smiles>CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@]4(C)OC[C@]13[C@@H]2[C@@H](O)[C@@H]4O</smiles> is A  quassinoid that is 13,20-epoxypicras-3-ene substituted by hydroxy groups at positions 1, 11, 12, 14 and 15 and oxo groups at positions 2 and 16. Isolated from the ethanol extract of the stem of Brucea mollis, it exhibits cytotoxic activity. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as delta-lactone  . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as pentol  . It is also related to or classified as organic heteropentacyclic compound , quassinoid .


The molecule <smiles>O=C1N[C@@H](C[C@]23C=4C(N(C(C)(C)C=C)[C@H]2O3)=CC=CC4)C(=O)N[C@H]1CC5=C(NC=6C5=CC=CC6)C(C)(C)C=C</smiles> <smiles>O=C1N[C@@H](C[C@]23C=4C(N(C(C)(C)C=C)[C@H]2O3)=CC=CC4)C(=O)N[C@H]1CC5=C(NC=6C5=CC=CC6)C(C)(C)C=C</smiles> is cyclo(epoxy-N(8)-(alpha,alpha-dimethylallyl)-L-Trp-6a-(alpha,alpha-dimethylallyl)-L-Trp). It is also related to or classified as epoxide  . It is also related to or classified as 2,5-diketopiperazines  .  It is also related to or classified as dipeptide  . It is also related to or classified as homodetic cyclic peptide .


The molecule <smiles>[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C(=O)C=C2C[C@@H](O)CC[C@]12C</smiles> <smiles>[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C(=O)C=C2C[C@@H](O)CC[C@]12C</smiles> is A 3beta-hydroxy-Delta(5)-steroid that is pregnenolone carrying an oxo group at position 7. It has the role of bacterial metabolite . Its functional parent is pregnenolone . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  .  It is also related to or classified as 7-oxo steroid  . It is also related to or classified as C21-steroid  . It is also related to or classified as 20-oxo steroid .


The molecule <smiles>C[C@@H]1O[C@@H](OP(O)(=O)O[C@H]2[C@H](O)[C@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]4[C@@H](O)[C@H](C)O[C@@H](OP(O)(=O)OCCCCCN)[C@@H]4O)O[C@@H]3CO)O[C@@H]2CO)[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]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OP(O)(=O)O[C@H]2[C@H](O)[C@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]4[C@@H](O)[C@H](C)O[C@@H](OP(O)(=O)OCCCCCN)[C@@H]4O)O[C@@H]3CO)O[C@@H]2CO)[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]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A  synthetic phosphate-linked oligosaccharide analogue that is a chimeric oligosaccharide antigen (ST19AF) comprised of one repeating unit each of the pneumococcal polysaccharides of Streptococcus pneumoniae serotypes 19A and 19F (ST19A and ST19F; CHEBI:62986 and CHEBI:62687). A terminal C5-amino linker enables site-specific conjugation to a carrier protein, to induce protective antibodies against both serotypes. It is also related to or classified as phosphate-linked oligosaccharide analogue .


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCC=2C=CC(=CC2)OC)=O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCC=2C=CC(=CC2)OC)=O</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 11-(4-methoxyphenyl)undecanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .


The molecule <smiles>O[C@H]1[C@@H](C[C@@](O)(C[C@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O)OC(=O)\C=C\c1ccc(O)c(O)c1</smiles> <smiles>O[C@H]1[C@@H](C[C@@](O)(C[C@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O)OC(=O)\C=C\c1ccc(O)c(O)c1</smiles> is A carboxylic ester that is the diester obtained by the condensation of the hydroxy groups at positions 3 and 5 of (-)-quinic acid with the carboxy group of trans-caffeic acid. Isolated from Brazilian propolis and Suaeda glauca, it exhibits hepatoprotective and cytotoxic activities. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of hepatoprotective agent . Its functional parent is trans-caffeic acid . Its functional parent is (-)-quinic acid . It is a conjugate acid of 3,5-di-O-caffeoyl quinate . It is also related to or classified as carboxylic ester  . It is also related to or classified as cyclitol carboxylic acid .


The molecule <smiles>C[C@H](N)C(=O)NCCCC[C@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C(O)=O</smiles> <smiles>C[C@H](N)C(=O)NCCCC[C@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C(O)=O</smiles> is UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N(6)-(L-alanyl)-L-lysyl-D-alanyl-D-alanine. It is a conjugate acid of UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-N(6)-(L-alanyl)-L-lysyl-D-alanyl-D-alaninate(3-) . It is also related to or classified as UDP-glycopeptide .


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


The molecule <smiles>CN(C)C(=O)Nc1ccc(Cl)cc1</smiles> <smiles>CN(C)C(=O)Nc1ccc(Cl)cc1</smiles> is A member of the class of 3-(3,4-substituted-phenyl)-1,1-dimethylureas that is urea in which one of the nitrogens is substituted by a p-chlorophenyl group while the other is substituted by two methyl groups. It has the role of herbicide . It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as 3-(3,4-substituted-phenyl)-1,1-dimethylurea  . It is also related to or classified as monochlorobenzenes .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=O)C=C(C4=C3)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O</smiles> is an oxonium betaine that is the conjugate base of cyanidin 3-O-rutinoside, arising from selective deprotonation of the 5-hydroxy group on the chromene ring; major species at pH 7.3. It is a conjugate base of a cyanidin 3-O-rutinoside.


The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)NCCO</smiles> <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)NCCO</smiles> is an N-acylethanolamine 18:2 that is the ethanolamide of linoleic acid. It has the role of EC 3.5.1.99 (fatty acid amide hydrolase) inhibitor . Its functional parent is linoleic acid . It is also related to or classified as N-acylethanolamine 18:2  .


The molecule <smiles>O1[C@H]([C@@H](O)C(O)C(O)[C@@H]1OC=2C(C=3OC4=C(C(=O)C3)C(O)=CC(OC)=C4OC)=C(OC)C=CC2)C(O)=O</smiles> <smiles>O1[C@H]([C@@H](O)C(O)C(O)[C@@H]1OC=2C(C=3OC4=C(C(=O)C3)C(O)=CC(OC)=C4OC)=C(OC)C=CC2)C(O)=O</smiles> is 5,2'-Dihydroxy-7,8,6'-trimethoxyflavone 2'-glucuronide. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is an organophosphate oxoanion that is the dianion of alpha-D-mannose 1-phosphate. It has the role of human metabolite . Its functional parent is alpha-D-mannose . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(C)(CCO)O)O</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of mevalonic acid. It has a role as a coenzyme and an Aspergillus metabolite. It derives from a mevalonic acid.


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCC2=CC=C(C=C2)C=3C=CC=CC3)=O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCC2=CC=C(C=C2)C=3C=CC=CC3)=O</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 8-([1,1'-biphenyl]-4-yl)octanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .


The molecule <smiles>ClC1=C2C(=C(C=C1)O)N=CC=C2</smiles> <smiles>ClC1=C2C(=C(C=C1)O)N=CC=C2</smiles> is cloxiquine.  It is also related to or classified as organochlorine compound  . It is also related to or classified as quinolines .


The molecule <smiles>C1=CC(=C(C=C1N)Cl)N.OS(=O)(=O)O</smiles> is an arylammonium sulfate salt obtained by combining 2-chloro-1,4-phenylenediamine with one molar equivalent of sulfuric acid. It has a role as a dye. It contains a 2-chloro-1,4-phenylenediaminium.


The molecule <smiles>CC(CC1=CC=CC=C1OC)NC</smiles> is an amphetamine methylated on nitrogen and with the phenyl ring methoxylated at C-2. A beta-adrenergic receptor agonist, it is used as a bronchodilator. It has a role as a beta-adrenergic agonist and a bronchodilator agent.


The molecule <smiles>OC(=O)C\C=C\C(=O)C(O)=O</smiles> <smiles>OC(=O)C\C=C\C(=O)C(O)=O</smiles> is 2-Oxohex-3-enedioic acid in which the C=C double bond has E configuration. It is a conjugate acid of (3E)-2-oxohex-3-enedioate . It is also related to or classified as 2-oxohex-3-enedioic acid  .


The molecule <smiles>CC(C)CCCC(C)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine that is the 2,6-dimethylheptanoyl derivative of carnitine. It has a role as a human urinary metabolite and a human blood serum metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester.


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCC2=CC=C(C=C2)C(F)(F)F)=O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCC2=CC=C(C=C2)C(F)(F)F)=O</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 8-[(4-trifluoromethyl)phenyl]octanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .


The molecule <smiles>N=N</smiles> <smiles>N=N</smiles> is diazene. It is a conjugate acid of diazenide . It is also related to or classified as nitrogen hydride .


The molecule <smiles>C1=CC=C(C(=C1)CC(NC)C)OC</smiles> <smiles>C1=CC=C(C(=C1)CC(NC)C)OC</smiles> is an amphetamine methylated on nitrogen and with the phenyl ring methoxylated at C-2. A beta-adrenergic receptor agonist, it is used as a bronchodilator. It has the role of beta-adrenergic agonist . It has the role of bronchodilator agent . It is also related to or classified as amphetamines .


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])[NH3+]</smiles> is a peptide anion that is the conjugate base of L-alanyl-L-glutamic acid, arising from deprotonation of the the two carboxy groups and protonation of the amino group; major species at pH 7.3.


The molecule <smiles>[H][C@]1(CC(C)C)CN2CCc3cc(OC)c(OC)cc3[C@]2([H])CC1=O</smiles> <smiles>[H][C@]1(CC(C)C)CN2CCc3cc(OC)c(OC)cc3[C@]2([H])CC1=O</smiles> is A 9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one in which both stereocentres have S configuration. It is also related to or classified as 9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one  .


The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO</smiles> is the cationic sphingoid resulting from the protonation of the amino group of sphingosine. It has the role of human metabolite . It is a conjugate acid of sphingosine . It is also related to or classified as sphingoid base(1+)  .


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCC2=CC=C(C=C2)OC)=O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCC2=CC=C(C=C2)OC)=O</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 8-(4-methoxyphenyl)octanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .


The molecule <smiles>[NH4+].[NH4+].[NH4+].N#C[Fe-3](C#N)(C#N)(C#N)(C#N)C#N</smiles> <smiles>[NH4+].[NH4+].[NH4+].N#C[Fe-3](C#N)(C#N)(C#N)(C#N)C#N</smiles> is ammonium hexacyanoferrate(3-). It is also related to or classified as hexacyanoferrate(3-) salt , ammonium salt .


The molecule <smiles>CCN(CC)C(=O)C1=CC=CN=C1</smiles> <smiles>CCN(CC)C(=O)C1=CC=CN=C1</smiles> is nikethamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)OCC</smiles> is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of palmitoleic acid with the hydroxy group of ethanol. It derives from a palmitoleic acid.


The molecule <smiles>C[C@@H]1COC(NC2=CC3=C(C=C2)N=CN=C3NC2=CC(Cl)=C(OCC3=NC=CS3)C=C2)=N1</smiles> <smiles>C[C@@H]1COC(NC2=CC3=C(C=C2)N=CN=C3NC2=CC(Cl)=C(OCC3=NC=CS3)C=C2)=N1</smiles> is A member of the class of quinazolines that is quinazoline substituted by {3-chloro-4-[(1,3-thiazol-2-yl)methoxy]phenyl}amino and [(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]amino groups at positions 4 and 6, respectively. It is a tyrosine kinase inhibitor of both ErbB-2 (Her-2/neu) and EGFR and has shown significant anti-tumour activity in preclinical models of human breast, lung, and epidermal carcinoma tumours. It has the role of antineoplastic agent . It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It has the role of apoptosis inducer . It has the role of epidermal growth factor receptor antagonist .  It is also related to or classified as quinazoline  . It is also related to or classified as aromatic ether , oxazoline , 1,3-thiazoles , substituted aniline , secondary amino compound , monochlorobenzenes .


The molecule <smiles>OC[C@H]1OC(OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A mannose phosphate that is D-mannose carrying a phosphate group at position 1. It has the role of human metabolite . It has the role of fundamental metabolite . Its functional parent is D-mannopyranose . It is also related to or classified as mannose phosphate .


The molecule <smiles>[H][C@@]1(CC(C)C)CN2CCc3cc(OC)c(OC)cc3[C@@]2([H])CC1=O</smiles> <smiles>[H][C@@]1(CC(C)C)CN2CCc3cc(OC)c(OC)cc3[C@@]2([H])CC1=O</smiles> is A 9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one in which both stereocentres have R configuration. It is also related to or classified as 9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one  .


The molecule <smiles>CN(C)CCN(Cc1cccs1)c1ccccn1</smiles> <smiles>CN(C)CCN(Cc1cccs1)c1ccccn1</smiles> is A member of the class of ethylenediamine derivatives that is ethylenediamine in which one of the nitrogens is substituted by two methyl groups, and the other nitrogen is substituted by a 2-pyridyl group and a (2-thienyl)methyl group. It has the role of sedative . It has the role of H1-receptor antagonist . It has the role of anti-allergic agent . It has the role of carcinogenic agent . It is also related to or classified as ethylenediamine derivative .


The molecule <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=C(N)CCC(=O)C1</smiles> <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=C(N)CCC(=O)C1</smiles> is an acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of 2-amino-5-oxocyclohex-1-enecarbonyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>C(O)(=O)C1NC(SC1)C(O)=O</smiles> <smiles>C(O)(=O)C1NC(SC1)C(O)=O</smiles> is tidiacic. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)C)C)O)C)OC1</smiles> is a steroid saponin that consists of pennogenin attached to alpha-L-rhamnopyranosyl-(1->3)-beta-D-glucopyranosyl residue at position 3 via a glycoidic linkage. Isolated from Dracaena mannii, it exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is a 17alpha-hydroxy steroid, an organic heterohexacyclic compound, an oxaspiro compound, a disaccharide derivative and a steroid saponin. It derives from a pennogenin.


The molecule <smiles>C(C(=O)[C@@H](C=O)O)OP(=O)(O)O</smiles> is the ketoaldose phosphate that is the 4-phosphate of 3-dehydro-L-erythrose. It is a ketoaldose phosphate and an aldehyde. It derives from a L-erythrose.


The molecule <smiles>COc1cc2CCN3CC(CC(C)C)C(=O)CC3c2cc1OC</smiles> <smiles>COc1cc2CCN3CC(CC(C)C)C(=O)CC3c2cc1OC</smiles> is A benzoquinolizine that is 1,2,3,4,4a,9,10,10a-octahydrophenanthrene in which the carbon at position 10a is replaced by a nitrogen and which is substituted by an isobutyl group at position 2, an oxo group at position 3, and methoxy groups at positions 6 and 7. It is also related to or classified as cyclic ketone , tertiary amino compound , benzoquinolizine .


The molecule <smiles>Oc1cccc(\C=C\C([O-])=O)c1</smiles> <smiles>Oc1cccc(\C=C\C([O-])=O)c1</smiles> is A 3-coumarate that is the conjugate base of trans-3-coumaric acid. It has the role of plant metabolite . It has the role of human xenobiotic metabolite . It is also related to or classified as 3-coumarate  .


The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]23CC[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H]([C@@]6(C)C=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)OC)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)[C@@H]2CC(CC3)(C)C)C)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O</smiles> is a triterpenoid saponin with gypsogenin as the aglycone species. It is isolated from the roots of Gypsophila oldhamiana and exhibits inhibitory activity against pancreatic lipase. It has a role as an EC 3.1.1.3 (triacylglycerol lipase) inhibitor and a plant metabolite. It is a pentacyclic triterpenoid, an aldehyde, a triterpenoid saponin and a methyl ester. It derives from a gypsogenin. It derives from a hydride of an oleanane.


The molecule <smiles>OC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](CCCCN\C=N\C1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(O)=O</smiles> <smiles>OC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](CCCCN\C=N\C1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(O)=O</smiles> is A member of the class of formamidines that is lisinopril in which the primary amino group is substituted by an {(E)-[(4-hydroxyphenyl)imino]methyl}amino group. It is a potent ACE inhibitor. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor . Its functional parent is lisinopril . It is also related to or classified as tertiary carboxamide  .  It is also related to or classified as phenols  .  It is also related to or classified as formamidines  . It is also related to or classified as benzenes , dicarboxylic acid .


The molecule <smiles>NC(=O)OC(C#C)C1=CC=CC=C1</smiles> <smiles>NC(=O)OC(C#C)C1=CC=CC=C1</smiles> is carfimate. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .