The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3OC[C@@H]4[C@H]([C@@H]([C@@H](O4)O[C@H]5[C@@H]([C@H](O[C@@H]5OC[C@@H]6[C@H]([C@@H]([C@H](O6)OC[C@@H]7[C@H]([C@@H]([C@H](O7)O)O)O)O)O[C@@H]8[C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@H]([C@@H]([C@H](O9)CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)CO)O)O)O)CO)O)O)CO)O)O)O)O)O)O</smiles> is an oligosaccharide that is a branched dodecasaccharide comprising six D-arabinofuranose and six mannopyranose units, in an assembly consisting of two arabinose residues linked alpha(1->5), with alpha-mannosyl-(1->2)-alpha-mannosyl-(1->2)-alpha-mannosyl-(1->5)-alpha-arabinosyl-(1->2)-alpha-arabinosyl pentasaccharide units linked to the 3- and 5-positions of the residue distal from the reducing-end residue.


The molecule <smiles>[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(OP([O-])(=O)[O-])(=O)[O-])(=O)[O-])CC1</smiles> <smiles>[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(OP([O-])(=O)[O-])(=O)[O-])(=O)[O-])CC1</smiles> is A 2',3'-dideoxyribonucleoside triphosphate oxoanion obtained from 2',3'-dideoxythymidine triphosphate by deprotonation of three of the four free triphosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O)O</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-6-deoxy-alpha-D-altrose; major species at pH 7.3. It is a conjugate base of a GDP-6-deoxy-alpha-D-altrose.


The molecule <smiles>O=C1O[C@H](CCCC(=O)[C@@H](O)CCC=CC=2C1=C(O)C=C(O)C2)C</smiles> <smiles>O=C1O[C@H](CCCC(=O)[C@@H](O)CCC=CC=2C1=C(O)C=C(O)C2)C</smiles> is 5′beta-hydroxyzearalenone. It is also related to or classified as macrolide  . It is also related to or classified as resorcinols .


The molecule <smiles>CCCC/C=C/CCCCCCCCCCCC(=O)O</smiles> <smiles>CCCC/C=C/CCCCCCCCCCCC(=O)O</smiles> is an octadecenoic acid with a trans-double bond at position C-13. It has the role of human metabolite .  It is also related to or classified as fatty acid 18:1  . It is also related to or classified as octadecenoic acid .


The molecule <smiles>O(C(C[C@H](OC(C[C@H](O)C)=O)C)=O)[C@@H](CC(O[C@@H](CC([O-])=O)C)=O)C</smiles> <smiles>O(C(C[C@H](OC(C[C@H](O)C)=O)C)=O)[C@@H](CC(O[C@@H](CC([O-])=O)C)=O)C</smiles> is A hydroxy monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoic acid. A tetramer of (3R)-hydroxybutanoate; the major microspecies at pH 7.3. Its functional parent is (R)-3-hydroxybutyrate . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>CC[C@H](C)C(=O)[C@@H]1[C@H]2[C@@H]3[C@H](OC(=CC3=CC(=O)[C@@]2(OC1=O)C)C)O</smiles> is an azaphilone that is 9a,9b-dihydro-1H-furo[2,3-h]isochromene-6,8(6aH,9H)-dione substituted by a hydroxy group at position 1, methyl groups at positions 3 and 6a and a 2-methylbutanoyl group at position 9. It has been isolated from the culture of the mangrove endophytic fungus Penicillium chermesinum. It has a role as a Penicillium metabolite. It is a gamma-lactone, an azaphilone, an enone, an organic heterotricyclic compound and a secondary alcohol.


The molecule <smiles>O=C1C2=C(O)C3=C(C[C@H](CC(=O)O)O[C@H]3C)C=C2C(O)CC1</smiles> <smiles>O=C1C2=C(O)C3=C(C[C@H](CC(=O)O)O[C@H]3C)C=C2C(O)CC1</smiles> is Fogacin. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@H]1C[C@]1(C(=O)O)N</smiles> is a non-proteinogenic alpha-amino acid that is 1-aminocyclopropanecarboxylic acid carrying an additional methyl substituent at position 2 on the cyclopropane ring. It is a member of cyclopropanes and a non-proteinogenic alpha-amino acid.


The molecule <smiles>CCCN(CCC)C(=O)SCC1=CC=CC=C1</smiles> is a monothiocarbamic ester that is carbamothioic S-acid substituted by two propyl groups at the nitrogen atom and a benzyl group at the the sulfur atom. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a member of benzenes and a monothiocarbamic ester.


The molecule <smiles>CN1C=C(C=N1)C2=CC=C(C=C2)C3=CN=CC(=C3N4CCC5(CCNC5=O)CC4)Cl</smiles> is a chloropyridine that is 3-chloropyridine substituted by a 1-oxo-2,8-diazaspiro[4.5]decan-8-yl group and a 4-(1-methyl-1H-pyrazol-4-yl)phenyl group at positions 4 and 5, respectively. It is an orally bioavailable inhibitor of Wnt signaling (IC50 = 5 nM) and a potent and selective chemical probe for cyclin-dependent kinases CDK8 and CDK19. It has a role as a Wnt signalling inhibitor, an antineoplastic agent and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a chloropyridine, a member of pyrazoles and an azaspiro compound.


The molecule <smiles>C1CN(CCN1)C1=CC=C(C=C1)C1=CN2N=CC(=C2N=C1)C1=C2C=CC=NC2=CC=C1</smiles> <smiles>C1CN(CCN1)C1=CC=C(C=C1)C1=CN2N=CC(=C2N=C1)C1=C2C=CC=NC2=CC=C1</smiles> is A member of the class of quinolines that is quinoline substituted by a 6-[4-(piperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl group at position 5. It is a potent ALK inhibitor (IC50 values of 2.4, 1.3, 85.8, 2,133 and 9,276 nM for ALK1, ALK2, ALK3, ALK4 and ALK5, respectively). It has the role of EC 2.7.11.30 (receptor protein serine/threonine kinase) inhibitor . It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It is also related to or classified as quinolines , pyrazolopyrimidine , N-arylpiperazine .


The molecule <smiles>OCC(CO)(C)C</smiles> <smiles>OCC(CO)(C)C</smiles> is A propane-1,3-diol carrying two methyl groups at position 2. It is also related to or classified as propane-1,3-diols .


The molecule <smiles>C(CCC([O-])=O)/C=C\C/C=C\C=C\[C@H](C[C@@H]1[C@H](CCCCC)O1)OO</smiles> <smiles>C(CCC([O-])=O)/C=C\C/C=C\C=C\[C@H](C[C@@H]1[C@H](CCCCC)O1)OO</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (12S)-hydroperoxy-(14R,15S)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroperoxy(epoxy)icosatrienoate .


The molecule <smiles>[H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCNCCCC[C@H](N)C(O)=O)=C(O)[C@H]2N(C)C</smiles> <smiles>[H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCNCCCC[C@H](N)C(O)=O)=C(O)[C@H]2N(C)C</smiles> is A tetracycline-based broad-spectrum antibiotic. It is approximately 5000 times more soluble than tetracycline base and is unique amongst tetracyclines in that it is absorbed by the "active transport" process across the intestinal wall. It has the role of antimicrobial agent . It has the role of antiprotozoal drug . It has the role of antibacterial drug . It has the role of protein synthesis inhibitor . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as tetracyclines .


The molecule <smiles>CCCCCCCCCCCCCCCC(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCC(O)=O</smiles> is A straight-chain, sixteen-carbon, saturated long-chain fatty acid. It has the role of plant metabolite . It has the role of EC 1.1.1.189 (prostaglandin-E2 9-reductase) inhibitor . It has the role of Daphnia magna metabolite . It has the role of algal metabolite . It is a conjugate acid of hexadecanoate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as straight-chain saturated fatty acid .


The molecule <smiles>O(C(C[C@H](OC(C[C@H](OC(C[C@H](O)C)=O)C)=O)C)=O)[C@@H](CC(O[C@@H](CC([O-])=O)C)=O)C</smiles> <smiles>O(C(C[C@H](OC(C[C@H](OC(C[C@H](O)C)=O)C)=O)C)=O)[C@@H](CC(O[C@@H](CC([O-])=O)C)=O)C</smiles> is A hydroxy monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoate. A pentamer of (3R)-hydroxybutanoic acid; major microspecies at pH 7.3. Its functional parent is (R)-3-hydroxybutyrate . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>CSC(=O)[C@@H](COP(=O)([O-])[O-])O</smiles> is dianion of S-methyl 3-phospho-1-thio-D-glycerate arising from deprotonation of both OH groups of the phosphate. It is an organophosphate oxoanion and a thioester. It is a conjugate base of a S-methyl 3-phospho-1-thio-D-glycerate.


The molecule <smiles>CCCN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CSC.CS(=O)(=O)O</smiles> is a methanesulfonate salt obtained from pergolide by mixing eqimolar amount of pergolide and methanesulfonic acid. A dopamine D2 receptor agonist which also has D1 and D2 agonist properties, it is used in the management of Parkinson's disease, although it was withdrawn from the U.S. and Canadian markets in 2007 due to an increased risk of cardiac valve dysfunction. It has a role as an antiparkinson drug and a dopamine agonist. It contains a pergolide(1+).


The molecule <smiles>O1[C@]23[C@]4([C@@]5([C@H]([C@@]2(C([C@@H](O)C=C3)(C1=O)C)[H])C(O)=O)CC(C[C@@H]4O)C(C5)=C)[H]</smiles> <smiles>O1[C@]23[C@]4([C@@]5([C@H]([C@@]2(C([C@@H](O)C=C3)(C1=O)C)[H])C(O)=O)CC(C[C@@H]4O)C(C5)=C)[H]</smiles> is 11beta-Hydroxygibberellin A7. It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>C(=C/[C@H](C/C=C\CCCCC)OO)\C=C/C/C=C\CCCC(=O)NCCS([O-])(=O)=O</smiles> <smiles>C(=C/[C@H](C/C=C\CCCCC)OO)\C=C/C/C=C\CCCC(=O)NCCS([O-])(=O)=O</smiles> is A fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-[12(S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]taurine; major species at pH 7.3. It is also related to or classified as fatty acid-taurine conjugate(1-)  .


The molecule <smiles>C1=CN=C(C=C1C(=O)O)C(=O)O</smiles> is a pyridinedicarboxylic acid carrying carboxy groups at positions 2 and 4. It is a conjugate acid of a lutidinate(1-).


The molecule <smiles>C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl</smiles> is a cyclodiene organochlorine insecticide that is 3a,4,7,7a-tetrahydro-1H-4,7-methanoindene substituted by chlorine atoms at positions 1, 4, 5, 6, 7, 8 and 8. Formerly used to kill termites, ants and other insects in agricultural and domestic situations. It has a role as a GABA-gated chloride channel antagonist, an agrochemical, an antibacterial agent, a persistent organic pollutant and an antifungal agent. It derives from a hydride of a 1H-indene.


The molecule <smiles>O=C(C[C@H](O)CCCCCCCCC)CCC1=CC(OC)=C(O)C=C1</smiles> <smiles>O=C(C[C@H](O)CCCCCCCCC)CCC1=CC(OC)=C(O)C=C1</smiles> is (5R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one.  It is also related to or classified as phenols  . It is also related to or classified as monomethoxybenzene , beta-hydroxy ketone .


The molecule <smiles>C(CCCCCCC/C=C\CCCCCCCC)(NCCOP([O-])(=O)[O-])=O</smiles> <smiles>C(CCCCCCC/C=C\CCCCCCCC)(NCCOP([O-])(=O)[O-])=O</smiles> is N-oleoylethanolamine phosphate(2-). It is also related to or classified as N-acylethanolamine phosphate(2-)  . It is also related to or classified as organic molecular entity .


The molecule <smiles>C(C([O-])=O)C/C=C\CC(/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)=O</smiles> <smiles>C(C([O-])=O)C/C=C\CC(/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)=O</smiles> is an oxodocosahexaenoate that is the conjugate base of (4Z,8E,10Z,13Z,16Z,19Z)-7-oxodocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as oxodocosahexaenoate .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is a very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxytetracosanoic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 3-hydroxy fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from a 3-hydroxytetracosanoic acid. It is a conjugate acid of a 3-hydroxytetracosanoyl-CoA(4-).


The molecule <smiles>O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C7[C@]2(CC[C@H](O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)CO[C@@H]9O[C@@H]([C@@H](O)[C@H](O)[C@H]9O)CO)C7(C)C)[H])[H])C</smiles> <smiles>O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C7[C@]2(CC[C@H](O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)CO[C@@H]9O[C@@H]([C@@H](O)[C@H](O)[C@H]9O)CO)C7(C)C)[H])[H])C</smiles> is mogroside V. It has the role of plant metabolite . Its functional parent is Siamenoside I .  It is also related to or classified as beta-D-glucoside  . It is also related to or classified as mogroside .


The molecule <smiles>CC(C)C[C@@H](C(=O)NCC(=O)[O-])[NH3+]</smiles> is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Leu-Gly. Major species at pH 7.3. It has a role as a metabolite. It is a tautomer of a Leu-Gly.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C</smiles> is N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COP(=S)(OC)OC1=CC=C(C=C1)C#N</smiles> is an organothiophosphate insecticide and an organic thiophosphate. It has a role as an agrochemical and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It derives from a 4-cyanophenol.


The molecule <smiles>CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O</smiles> <smiles>CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O</smiles> is an ansamycin consisting of a 19-membered macrocyle incorporating a benzoquinone ring and a lactam functionality. It shows antimicrobial activity against many Gram-positive and some Gram-negative bacteria. It has the role of antiviral agent . It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of Hsp90 inhibitor . It has the role of cysteine protease inhibitor . It is also related to or classified as 1,4-benzoquinones  . It is also related to or classified as ansamycin , carbamate ester , organic heterobicyclic compound .


The molecule <smiles>O[C@H]1C[C@@H]2C(C3C(C4C([C@@H](O)CC4)(C)CC3)CC2)(C)CC1</smiles> <smiles>O[C@H]1C[C@@H]2C(C3C(C4C([C@@H](O)CC4)(C)CC3)CC2)(C)CC1</smiles> is (3R,5R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>[C@H](OC(CCCCCCCCCCCCCCC)=O)(COP(OCC(COP(OC[C@H](OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O)(O)=O)O)(O)=O)COC(CCCCCCCCCCCCCCC)=O</smiles> <smiles>[C@H](OC(CCCCCCCCCCCCCCC)=O)(COP(OCC(COP(OC[C@H](OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O)(O)=O)O)(O)=O)COC(CCCCCCCCCCCCCCC)=O</smiles> is A cardiolipin in which all four of the phosphatidyl acyl groups are specified as hexadecanoyl (pamitoyl). It has the role of Mycoplasma genitalium metabolite . Its functional parent is hexadecanoic acid . It is also related to or classified as cardiolipin  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(C(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCCCC)O)O)O)O</smiles> is a mannosylinositol phosphorylceramide compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 and C-3 of the C24 very-long-chain fatty acid. It derives from an Ins-1-P-Cer(t20:0/2,3-OH-24:0).


The molecule <smiles>C(C([O-])=O)CCCCC(/C=C/C=C\C/C=C\C=C\C(C/C=C\CC)OO)OO</smiles> <smiles>C(C([O-])=O)CCCCC(/C=C/C=C\C/C=C\C=C\C(C/C=C\CC)OO)OO</smiles> is A hydroperoxydocosapentaenoate that is the conjugate base of (8E,10Z,13Z,15E,19Z)-7,17-bis(hydroperoxy)docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroperoxydocosapentaenoate .


The molecule <smiles>C[Si](C)(C)CCC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of 3-(trimethylsilyl)propionic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 3-(trimethylsilyl)propionic acid.


The molecule <smiles>C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCC</smiles> <smiles>C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCC</smiles> is A fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-tetradecanoyltaurine; major species at pH 7.3. It is also related to or classified as fatty acid-taurine conjugate(1-)  .


The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)O)N)[O]</smiles> is a tyrosinyl radical. It derives from a L-tyrosine. It is a conjugate base of a L-tyrosinyl radical cation. It is an enantiomer of a D-tyrosinyl radical.


The molecule <smiles>CNC1=C(C(=CC(=N1)C2=CC=CS2)C(F)(F)F)C#N</smiles> <smiles>CNC1=C(C(=CC(=N1)C2=CC=CS2)C(F)(F)F)C#N</smiles> is 2-(methylamino)-6-thiophen-2-yl-4-(trifluoromethyl)-3-pyridinecarbonitrile. It is also related to or classified as nitrile  . It is also related to or classified as pyridines .


The molecule <smiles>CC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O</smiles> is a dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-phenylalanine. It is an acetamide and a dipeptide.


The molecule <smiles>[C@@H](N)(C(=O)O)CC=1C=CC(=CC1)C=2N=NC(=NN2)CC</smiles> <smiles>[C@@H](N)(C(=O)O)CC=1C=CC(=CC1)C=2N=NC(=NN2)CC</smiles> is A non-proteinogenic amino acid that contains a 1,2,4,5-tetrazine-ethyl group that can be used for bio-orthogonal, click-chemistry reactions when reacted with strained trans-cyclooctenes. It is also related to or classified as organic molecular entity .


The molecule <smiles>O=C(OC(CC)C)N1C(CCCC1)CCO</smiles> <smiles>O=C(OC(CC)C)N1C(CCCC1)CCO</smiles> is butan-2-yl 2-(2-hydroxyethyl)piperidine-1-carboxylate.  It is also related to or classified as carboxylic acid  . It is also related to or classified as piperidines .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC[C@@]1(CCC2=C(O1)C=CC(=C2)O)C)/C)/C)C</smiles> is a tocotrienol that is chroman-6-ol substituted by a methyl group at position 2 and a farnesyl group at position 2. It has a role as a plant metabolite.


The molecule <smiles>O=C1N([C@H](C(=O)N[C@H]1CC=2C3=C(C=CC=C3)N(C2)C(C=C)(C)C)CC(C)C)C</smiles> <smiles>O=C1N([C@H](C(=O)N[C@H]1CC=2C3=C(C=CC=C3)N(C2)C(C=C)(C)C)CC(C)C)C</smiles> is Rufomyzaine. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[NH+]=CNCC2=O</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[NH+]=CNCC2=O</smiles> is an iminium ion obtained by selective protonation at position 4 on the diazepin ring of dehydrocoformycin. It is thought to be the major species at pH 7.3. It is a conjugate acid of dehydrocoformycin . It is also related to or classified as iminium ion .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OCC[N+](C)(C)C</smiles> is an acylcholine obtained by formal condensation of the carboxy group of arachidonic acid with the hydroxy group of choline. It has a role as a cholinergic agonist. It derives from an arachidonic acid.


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


The molecule <smiles>OC(=O)[C@H](CC=1C=CC(=CC1)C=2N=NC(=NN2)C)N</smiles> <smiles>OC(=O)[C@H](CC=1C=CC(=CC1)C=2N=NC(=NN2)C)N</smiles> is A non-proteinogenic amino acid that contains a 1,2,4,5-tetrazine-methyl group that can be used for bio-orthogonal, click-chemistry reactions when reacted with strained trans-cyclooctenes. It is also related to or classified as organic molecular entity .


The molecule <smiles>O1C23C4C5(C(C2C(CCC3)(C1=O)C)C(O)=O)CC(O)(C(O)C4)C(C5)=C</smiles> <smiles>O1C23C4C5(C(C2C(CCC3)(C1=O)C)C(O)=O)CC(O)(C(O)C4)C(C5)=C</smiles> is Gibberellin A77. It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>CC1=CC(=CC(=C1)O)O</smiles> is a 5-alkylresorcinol in which the alkyl group is specified as methyl. It has a role as an Aspergillus metabolite. It is a 5-alkylresorcinol and a dihydroxytoluene.


The molecule <smiles>CCCCCCCCC1CCC(=O)O1</smiles> <smiles>CCCCCCCCC1CCC(=O)O1</smiles> is A gamma-lactone that is oxolan-2-one substituted by an octyl group at position 5. It has the role of volatile oil component . It has the role of fungal metabolite . It has the role of bacterial metabolite . It is also related to or classified as gamma-lactone  .


The molecule <smiles>C(CCCCCCC/C=C\C([C@H]1[C@H](CCCCC)O1)O)(=O)[O-]</smiles> <smiles>C(CCCCCCC/C=C\C([C@H]1[C@H](CCCCC)O1)O)(=O)[O-]</smiles> is A monounsaturated fatty acid anion that is the conjugate base of 11-hydroxy-(12S,13S)-epoxy-(9Z)-octadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as (9Z)-11-hydroxy-12,13-epoxyoctadecenoate(1-)  .   It is also related to or classified as monounsaturated fatty acid anion  . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as octadecanoid anion , hydroxy fatty acid anion .


The molecule <smiles>CC1(C=CC2(N1C(=O)C3=CC=CC=C3)CCCCC2)C(=O)NCCCNC4=C(C=C(C=N4)C(F)(F)F)Cl</smiles> <smiles>CC1(C=CC2(N1C(=O)C3=CC=CC=C3)CCCCC2)C(=O)NCCCNC4=C(C=C(C=N4)C(F)(F)F)Cl</smiles> is 1-benzoyl-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-2-methyl-1-azaspiro[4.5]dec-3-ene-2-carboxamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>Cc1c(NC(=O)CCCCC(O)=O)c(=O)n(-c2ccccc2)n1C</smiles> <smiles>Cc1c(NC(=O)CCCCC(O)=O)c(=O)n(-c2ccccc2)n1C</smiles> is A dicarboxylic acid monoamide that is the N-antipyrinyl derivative of adipamic acid. Its functional parent is antipyrine . Its functional parent is adipamic acid . It is also related to or classified as monocarboxylic acid , dicarboxylic acid monoamide , pyrazolone .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C</smiles> is N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1CC(CCC1C(OC(=O)C)(C)C)=C</smiles> <smiles>C1CC(CCC1C(OC(=O)C)(C)C)=C</smiles> is A p-menthane monoterpenoid that is delta-terpineol in which the hydroxy hydrogen has been replaced by an acetyl group. It has the role of volatile oil component . It has the role of plant metabolite .   It is also related to or classified as acetate ester  . It is also related to or classified as p-menthane monoterpenoid , alicyclic compound , olefinic compound .


The molecule <smiles>CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)O)COC</smiles> is a diterpene alkaloid with formula C35H49NO11 that is isolated from several Aconitum species. It has a role as a plant metabolite, a phytotoxin, an antifeedant, a human urinary metabolite and a xenobiotic. It is an acetate ester, an aromatic ether, a benzoate ester, a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a tertiary amino compound, a secondary alcohol and a tertiary alcohol. It derives from a hydride of an aconitane.


The molecule <smiles>OC[C@H]1O[C@H](O)[C@H](NS(O)(=O)=O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O)[C@H](NS(O)(=O)=O)[C@@H](O)[C@@H]1O</smiles> is A N-sulfo-D-glucosamine with an alpha-configuration at the anomeric position. It is also related to or classified as N-sulfo-D-glucosamine  .


The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O</smiles> is a pentahydroxyflavone having the five hydroxy groups placed at the 3-, 3'-, 4'-, 5- and 7-positions. It is one of the most abundant flavonoids in edible vegetables, fruit and wine. It has a role as an antibacterial agent, an antioxidant, a protein kinase inhibitor, an antineoplastic agent, an EC 1.10.99.2 [ribosyldihydronicotinamide dehydrogenase (quinone)] inhibitor, a plant metabolite, a phytoestrogen, a radical scavenger, a chelator and an Aurora kinase inhibitor. It is a pentahydroxyflavone and a 7-hydroxyflavonol. It is a conjugate acid of a quercetin-7-olate.


The molecule <smiles>O=C1C2C3(C(OC(=O)C)CC(C=C)(C)C(C(C2(CCC3C)CC1)C)O)C</smiles> <smiles>O=C1C2C3(C(OC(=O)C)CC(C=C)(C)C(C(C2(CCC3C)CC1)C)O)C</smiles> is 14-acetyl-mutilin. It is also related to or classified as carboxylic ester  . It is also related to or classified as carbotricyclic compound , cyclic ketone .


The molecule <smiles>COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=C(C=C3)OC4=CC=CC=C4)OC</smiles> is a member of the class of quinazolines that is quinazoline which is substituted at position 4 by a p-phenoxyanilino group and at positions 6 and 7 by methoxy groups. It is a potent, competitive dual site (both the ATP- and peptide-binding) Src kinase inhibitor. Src Inhibitor-1 is one of the 'gold standards' for Src kinase inhibition that has been shown to use PP1 or PP2 in parallel with Src-I1 to inhbit Src family kinases. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is a member of quinazolines, a secondary amino compound, an aromatic ether and a polyether.


The molecule <smiles>C1Cc2ccccc2C=C1</smiles> <smiles>C1Cc2ccccc2C=C1</smiles> is A dihydronaphthalene hydrogenated at C-1 and C-2. It is also related to or classified as dihydronaphthalene  .


The molecule <smiles>CC(C)CC([O-])=O</smiles> <smiles>CC(C)CC([O-])=O</smiles> is A branched-chain saturated fatty acid anion that is the conjugate base of isovaleric acid; reported to improve ruminal fermentation and feed digestion in cattle. It has the role of mammalian metabolite . It has the role of plant metabolite . It is also related to or classified as short-chain fatty acid anion  .  It is also related to or classified as 3-methyl fatty acid anion  . It is also related to or classified as branched-chain saturated fatty acid anion .


The molecule <smiles>Nc1ccn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)n1</smiles> <smiles>Nc1ccn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)n1</smiles> is A 2'-deoxyribonucleoside 5'-diphosphate obtained by deprotonation of the diphosphate OH groups of 2'-deoxycytidine 5'-diphosphate (dCDP). It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as 2'-deoxyribonucleoside 5'-diphosphate(3-)  .


The molecule <smiles>C=1(C=CC=CC1NC(CCCCCCC)=O)C([O-])=O</smiles> <smiles>C=1(C=CC=CC1NC(CCCCCCC)=O)C([O-])=O</smiles> is an amidobenzoate that is the conjugate base of N-octanoylanthranilic acid, arising from the deprotonation of the carboxy group. Its functional parent is anthranilate . Its functional parent is octanoic acid . It is also related to or classified as amidobenzoate .


The molecule <smiles>C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a stilbenoid that is trans-resveratrol substituted at position 3 by a beta-D-glucosyl residue. It has a role as a metabolite, a potassium channel modulator, an anti-arrhythmia drug, a hepatoprotective agent, an antioxidant and a nephroprotective agent. It is a stilbenoid, a polyphenol, a beta-D-glucoside and a monosaccharide derivative. It derives from a trans-resveratrol.


The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)[O-])[NH3+])O</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-tyrosine; major species at pH 7.3. It is a conjugate base of a L-tyrosinium. It is a conjugate acid of a L-tyrosinate(1-). It is a tautomer of a L-tyrosine.


The molecule <smiles>CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NCCO)I</smiles> is an organoiodine compound that is 2,4,6-triiodobenzoic acid substituted by an acetylamino group at position 3 and a (2-hydroxyethyl)carbamoyl group at position 5. It is used as a contrast medium. It has a role as a xenobiotic, an environmental contaminant and a radioopaque medium. It is a dicarboxylic acid monoamide, a member of acetamides, an organoiodine compound and a member of benzoic acids.


The molecule <smiles>[O-][N+](=O)C=C(NCCSCC=1OC(CNC)=CC1)NC</smiles> <smiles>[O-][N+](=O)C=C(NCCSCC=1OC(CNC)=CC1)NC</smiles> is A member of the class of furans that is a metabolite of ranitidine in rats and humans. It has the role of drug metabolite . It has the role of human urinary metabolite . It has the role of rat metabolite . It is also related to or classified as organic sulfide  . It is also related to or classified as furans , C-nitro compound , secondary amino compound .


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


The molecule <smiles>CN=C1C=CC2=[NH+]C3=C(C=C(C=C3)N)SC2=C1</smiles> is an organic cation that is phenothiazin-5-ium substituted by amino and methylamino groups at positions 3 and 7 respectively. The chloride salt is the histological dye 'azure C'.


The molecule <smiles>[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC)(COP(OCCN)(=O)O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC</smiles> <smiles>[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC)(COP(OCCN)(=O)O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC</smiles> is A phosphatidylethanolamine 37:3 in which the acyl groups at positions 1 and 2 are specified as nonadecanoyl and (9Z,12Z,15Z)-octadecatrienoyl, respectively. It is also related to or classified as phosphatidylethanolamine 37:3  .


The molecule <smiles>CC(=O)c1cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2oc1=O</smiles> <smiles>CC(=O)c1cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2oc1=O</smiles> is A beta-D-glucoside compound having 3-acetyl-7-hydroxycoumarin as the anomeric substituent. Its functional parent is umbelliferone . It is also related to or classified as beta-D-glucoside  .


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O</smiles> is A GDP-L-galactose(2-) having beta-configuration at the anomeric centre of the L-galactose fragment. It is also related to or classified as GDP-L-galactose(2-)  .


The molecule <smiles>[H][C@]12SCC(C[N+]3(CCNC(=O)C4=CC=C(O)C(O)=C4Cl)CCCC3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C(O)=O)\C1=CSC(N)=N1)C([O-])=O</smiles> <smiles>[H][C@]12SCC(C[N+]3(CCNC(=O)C4=CC=C(O)C(O)=C4Cl)CCCC3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C(O)=O)\C1=CSC(N)=N1)C([O-])=O</smiles> is A fourth-generation siderophore cephalosporin antibiotic having {1-[2-(2-chloro-3,4-dihydroxybenzamido)ethyl]pyrrolidinium-1-yl}methyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino side groups located at positions 3 and 7 respectively, developed to combat a variety of bacterial pathogens, including beta-lactam- and carbapenem-resistant organisms. It has the role of siderophore . It has the role of antibacterial drug . It is also related to or classified as cephalosporin  . It is also related to or classified as carboxylic acid  .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O)CO)O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O</smiles> is a branched hexasaccharide consisting of a beta-D-glucose residue, two beta-D-mannose residues, an alpha-L-rhamnose residue and a beta-D-glucose residue (at the reducing end), all joined by sequential (1->3) linkages, to the mannose residue nearest to the non-reducing end is also connected an alpha-D-mannose residue via a (1->2) linkage.


The molecule <smiles>C1[C@H]([C@@H]([C@H](C(O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O</smiles> is a trisaccharide consisting of two beta-D-galactopyranose residues and a D-xylopyranose residue joined in sequence by (1->3) and (1->4) glycosidic bonds. It derives from a beta-(1->3)-galactobiose and a beta-D-Galp-(1->4)-D-Xylp.


The molecule <smiles>CC(=O)NCCCCC(=O)C([O-])=O</smiles> <smiles>CC(=O)NCCCCC(=O)C([O-])=O</smiles> is A 2-oxo monocarboxylic acid anion that is the conjugate base of 6-acetamido-2-oxohexanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 2-oxo monocarboxylic acid anion  .


The molecule <smiles>O=C/1N[C@H](C(=O)N\C1=C/C=2C3=C(C(=C(CC=C(C)C)C=C3)CC=C(C)C)NC2C(C=C)(C)C)C</smiles> <smiles>O=C/1N[C@H](C(=O)N\C1=C/C=2C3=C(C(=C(CC=C(C)C)C=C3)CC=C(C)C)NC2C(C=C)(C)C)C</smiles> is Cristatin A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N5C=CN=C5NC4=O)O)OP(=O)(O1)O</smiles> is a nucleoside 3',5'-cyclic monophosphate analogue having imidazo[2,1-b]purin-4-one as the modified nucleobase. It is a nucleoside monophosphate analogue and an imidazopurine. It derives from a 3',5'-cyclic GMP.


The molecule <smiles>O=C1N[C@](O)(C(=O)N[C@@]1(O)C(C)C)CC=2C3=C(C=CC=C3)NC2</smiles> <smiles>O=C1N[C@](O)(C(=O)N[C@@]1(O)C(C)C)CC=2C3=C(C=CC=C3)NC2</smiles> is Polanrazine F. 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]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is 4,4,4-trifluoro-N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCSSCCC</smiles> is an organic disulfide where the alkyl groups specified are propyl. It is a component of the essential oils obtained from Allium. It has a role as a plant metabolite.


The molecule <smiles>O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@@H]1O)C([O-])=O)OP([O-])([O-])=O</smiles> <smiles>O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@@H]1O)C([O-])=O)OP([O-])([O-])=O</smiles> is an organophosphate oxoanion resulting from the deprotonation of the carboxy group and the phosphate OH groups of 1-phospho-alpha-D-galacturonic acid. The major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organophosphate oxoanion , carbohydrate acid derivative anion .


The molecule <smiles>CC(C)(C(=O)O)N</smiles> is a rare, non-protein amino acid and end-product of pyrimidine metabolism, excreted in urine and found in some antibiotics of fungal origin. With the exception of a few bacteria, it is non-metabolisable, and therefore used in bioassays. It derives from a propionic acid and an isobutyric acid.


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


The molecule <smiles>COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O1</smiles> <smiles>COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O1</smiles> is A flavanone 7-O-beta-D-glucoside having hesperetin as the flavanone component. It has the role of metabolite . Its functional parent is hesperetin .  It is also related to or classified as 4'-methoxyflavanones  . It is also related to or classified as flavanone 7-O-beta-D-glucoside , monomethoxyflavanone , dihydroxyflavanone , 3'-hydroxyflavanones , monosaccharide derivative .


The molecule <smiles>C(C([O-])=O)CCCCC(/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)O</smiles> <smiles>C(C([O-])=O)CCCCC(/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)O</smiles> is A hydroxydocosahexaenoate that is the conjugate base of (8E,10Z,13Z,16Z,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxydocosapentaenoate .


The molecule <smiles>[2H]C([2H])([2H])C([2H])(C(=O)O)N</smiles> is a deuterated compound that is alanine in which each of the four hydrogens attached to carbon atoms have been replaced by deuterium. It is an alanine and a deuterated compound.


The molecule <smiles>CC(=O)NC1=CC=C(N)C=C1</smiles> <smiles>CC(=O)NC1=CC=C(N)C=C1</smiles> is an acetamide that is 1,4-phenylenediamine in which the the amino group at position 4 is replaced by an acetylamino group. It has the role of human xenobiotic metabolite . It has the role of bacterial xenobiotic metabolite . It has the role of human urinary metabolite . Its functional parent is 1,4-phenylenediamine . It is also related to or classified as acetamides , substituted aniline .


The molecule <smiles>[C@H]1([C@@H](C([C@H]([C@@H](C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O</smiles> is a myo-inositol pentakisphosphate that consists of myo-inositol having the five phospho groups located at positions 1, 2, 4, 5 and 6 as well as a diphospho group at position 3. It derives from a myo-inositol. It is a conjugate acid of a 3-diphospho-1D-myo-inositol 1,2,4,5,6-pentakisphosphate(13-).


The molecule <smiles>C1=CC=NC(=C1)C2=NC(=C(N=N2)C3=CC=C(C=C3)S(=O)(=O)[O-])C4=CC=C(C=C4)S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 4,4'-[3-(pyridin-2-yl)-1,2,4-triazine-5,6-diyl]dibenzenesulfonic acid. It is a conjugate base of a ferrozine free acid.


The molecule <smiles>C[C@@]1([C@@H]2[C@@H]3C[C@@H]4C[C@@]2(C=CC1=O)[C@H]([C@@]4(O3)C)O)CCC(=O)OC</smiles> is a polycyclic cage that is the methyl ester derivative of 14-hydroxyplatensic acid. It is isolated from Streptomyces platensis. It has a role as a metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a secondary alcohol and a methyl ester. It derives from a 14-hydroxyplatensic acid.


The molecule <smiles>O1C23C4C5(C(C2C(CC(O)C3O)(C1=O)C)C(O)=O)CC(CC4)C(C5)=C</smiles> <smiles>O1C23C4C5(C(C2C(CC(O)C3O)(C1=O)C)C(O)=O)CC(CC4)C(C5)=C</smiles> is Gibberellin A90. It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>[C@@]12(C([C@]1(CC[C@@H]([C@]3(C2=C(CC3)C)[H])C)[H])(C)C)[H]</smiles> <smiles>[C@@]12(C([C@]1(CC[C@@H]([C@]3(C2=C(CC3)C)[H])C)[H])(C)C)[H]</smiles> is A tricyclic sesquiterpene that is 1a,2,3,4,4a,5,6,7b-octahydro-1H-cyclopropa[e]azulene carrying four methyl substituents at positions 1, 1, 4 and 7. It has the role of plant metabolite . It is also related to or classified as sesquiterpene  . It is also related to or classified as polycyclic olefin , carbotricyclic compound .


The molecule <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is 1-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CN1CCOCC1)OC1=CC=C(C=C1)C1=CN2N=CC(=C2N=C1)C1=CC=CC=C1</smiles> <smiles>C(CN1CCOCC1)OC1=CC=C(C=C1)C1=CN2N=CC(=C2N=C1)C1=CC=CC=C1</smiles> is A pyrazolopyrimidine that is pyrazolo[1,5-a]pyrimidine substituted by phenyl and 4-[2-(morpholin-4-yl)ethoxy]phenyl groups at positions 3 and 6, respectively. It is an inhibitor of VEGFR-2 (IC50 = 0.16 muM). 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 benzenes , aromatic ether , pyrazolopyrimidine , morpholines , tertiary amino compound .


The molecule <smiles>[C@@H]1(OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])OP([O-])([O-])=O)[C@@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-]</smiles> <smiles>[C@@H]1(OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])OP([O-])([O-])=O)[C@@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-]</smiles> is an inositol phosphate oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of 3-diphospho-1D-myo-inositol 1,2,4,5,6-pentakisphosphate. It is the major microspecies at pH 7.3. It is also related to or classified as inositol phosphate oxoanion .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC#N</smiles> is a nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 1H-indol-3-yl group. It has a role as an auxin, a plant hormone, a plant metabolite and a human xenobiotic metabolite. It is a nitrile and a member of indoles. It derives from an acetonitrile.


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)OP(=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=C(C(=NC4=O)N)C)O</smiles> is a single-stranded DNA polynucleotide consisting of a repeating unit of thymidine and 5-methyldeoxycytidine residues, with all residues connected by 3'->5' phosphodiester linkages.


The molecule <smiles>COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O1</smiles> <smiles>COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O1</smiles> is A flavanone glycoside that is hesperitin  having an 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety attached to the 7-hydroxy group. It has the role of antineoplastic agent . It has the role of plant metabolite . Its functional parent is hesperetin . It is also related to or classified as 4'-methoxyflavanones  . It is also related to or classified as neohesperidoside  . It is also related to or classified as monomethoxyflavanone , dihydroxyflavanone , 3'-hydroxyflavanones , flavanone glycoside , disaccharide derivative .


The molecule <smiles>CC(=O)NC1=CC=C(C=C1)O</smiles> is a member of the class of phenols that is 4-aminophenol in which one of the hydrogens attached to the amino group has been replaced by an acetyl group. It has a role as a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, a non-narcotic analgesic, an antipyretic, a non-steroidal anti-inflammatory drug, a cyclooxygenase 3 inhibitor, a xenobiotic, an environmental contaminant, a human blood serum metabolite and a hepatotoxic agent. It is a member of phenols and a member of acetamides. It derives from a 4-aminophenol.


The molecule <smiles>C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCCCCCCCCCCCC</smiles> <smiles>C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCCCCCCCCCCCC</smiles> is A fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-tetracosanoyltaurine; major species at pH 7.3. It is also related to or classified as fatty acid-taurine conjugate(1-)  .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H](C(O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)[NH3+]</smiles> is conjugate base of dTDP-4-amino-4,6-dideoxy-D-glucose having both the OH groups of the diphosphate deprotonated and a cationic amino group on the sugar ring. It is a conjugate base of a dTDP-4-amino-4,6-dideoxy-D-glucose.


The molecule <smiles>C=1C(=CC=C(C1)N=O)CNS(C2=CC=CC3=C2C=CC=C3N(C)C)(=O)=O</smiles> <smiles>C=1C(=CC=C(C1)N=O)CNS(C2=CC=CC3=C2C=CC=C3N(C)C)(=O)=O</smiles> is A sulfonamide obtained by formal condensation of the sulfo group of 5-(dimethylamino)-naphthalene-1-sulfonic acid with the amino group of 4-nitrosobenzylamine. It has the role of allergen . It has the role of hapten . It is also related to or classified as sulfonamide  . It is also related to or classified as nitroso compound .


The molecule <smiles>N[C@H](CCC(N)=O)C([O-])=O</smiles> <smiles>N[C@H](CCC(N)=O)C([O-])=O</smiles> is an optically active form of glutaminate having D-configuration. It is also related to or classified as glutaminate  .


The molecule <smiles>C1=2N(C3=CC(=CC=C3C=C1C([N-]C(N2)=O)=O)O)C[C@@H]([C@@H]([C@@H](COP(OC(C([O-])=O)=C)(=O)[O-])O)O)O</smiles> <smiles>C1=2N(C3=CC(=CC=C3C=C1C([N-]C(N2)=O)=O)O)C[C@@H]([C@@H]([C@@H](COP(OC(C([O-])=O)=C)(=O)[O-])O)O)O</smiles> is dehydro coenzyme F420-0(3-). It is also related to or classified as ribitol phosphate , organophosphate oxoanion .


The molecule <smiles>Oc1ccc(C=C)cc1</smiles> <smiles>Oc1ccc(C=C)cc1</smiles> is A member of the class of  phenols that is  styrene carrying a hydroxy substituent at position 4. It has the role of human xenobiotic metabolite . It has the role of human urinary metabolite . It is also related to or classified as phenols  .


The molecule <smiles>OC(=O)C1CSC(=N1)c1ccccc1O</smiles> <smiles>OC(=O)C1CSC(=N1)c1ccccc1O</smiles> is A monocarboxylic acid consisting of 2-(2-hydroxyphenyl)-4,5-dihydrothiazole having a carboxy group at the 4-position.  It is also related to or classified as imidothioate  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>C(=O)(C(=O)[O-])O</smiles> is a dicarboxylic acid monoanion that is the conjugate base of oxalic acid. It has a role as a human metabolite and a plant metabolite. It is a dicarboxylic acid monoanion and an oxalate. It is a conjugate base of an oxalic acid. It is a conjugate acid of an oxalate(2-).


The molecule <smiles>C(C([O-])=O)C/C=C\CC(/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)O</smiles> <smiles>C(C([O-])=O)C/C=C\CC(/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)O</smiles> is A hydroxydocosahexaenoate that is the conjugate base of (4Z,8E,10Z,13Z,16Z,19Z)-7-hydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxydocosahexaenoate .


The molecule <smiles>C[N+]1(CC[C@@H](C1)OC(=O)[C@@](C2CCCC2)(C3=CC=CC=C3)O)C.[Br-]</smiles> is a glycopyrronium bromide that has (2R,3S)-configuration. The racemate, ritropirronium bromide, is used for treatment of chronic obstructive pulmonary disease. It is an enantiomer of a (2S,3R)-glycopyrronium bromide.


The molecule <smiles>S1C=CC(=C1C(O)=O)S(NC(=O)NC=2N=C(N=C(N2)OC)C)(=O)=O</smiles> <smiles>S1C=CC(=C1C(O)=O)S(NC(=O)NC=2N=C(N=C(N2)OC)C)(=O)=O</smiles> is an N-sulfonylurea in which the sulfur atom is attached to a 2-carboxythiophen-3-yl group and in which the non-sulfonated nitrogen is substituted by a 4-methoxy-6-methyl-1,3,5-triazin-2-yl group. The corresponding methyl ester, known as thifensulfuron-methyl, is used as a post-emergence herbicide for the control of grass and broad-leaved weeds. It has the role of herbicide . It has the role of agrochemical .   It is also related to or classified as N-sulfonylurea  . It is also related to or classified as 1,3,5-triazines , thiophenecarboxylic acid .


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


The molecule <smiles>C(CCC([O-])=O)[C@@H](/C=C/C=C\C/C=C\C[C@@H]1[C@H](CCCCC)O1)OO</smiles> <smiles>C(CCC([O-])=O)[C@@H](/C=C/C=C\C/C=C\C[C@@H]1[C@H](CCCCC)O1)OO</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (5S)-hydroperoxy-(14R,15S)-epoxy-(6E,8Z,11Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroperoxy(epoxy)icosatrienoate .


The molecule <smiles>CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A beta-D-glucopyranoside having a methyl substituent at the anomeric position. It is also related to or classified as beta-D-glucoside  . It is also related to or classified as methyl D-glucoside  .


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


The molecule <smiles>CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC</smiles> is a heavily substituted carbohydrazide that is an antiretroviral drug of the protease inhibitor (PI) class used to treat infection of human immunodeficiency virus (HIV). It has a role as an antiviral drug and a HIV protease inhibitor.


The molecule <smiles>C(=O)([C@H](CC=1C=C(C=CC1)C=2N=NC(=NN2)CCCC)N)O</smiles> <smiles>C(=O)([C@H](CC=1C=C(C=CC1)C=2N=NC(=NN2)CCCC)N)O</smiles> is A non-proteinogenic amino acid that contains a 1,2,4,5-tetrazine-butyl group that can be used for bio-orthogonal, click-chemistry reactions when reacted with strained trans-cyclooctenes. It is also related to or classified as organic molecular entity .


The molecule <smiles>O=C1O[C@@H](O)[C@@]23O[C@@H]2[C@H]4OC([C@@]5([C@H]4[C@@](C3=C1)(CCC5)C)C)=O</smiles> <smiles>O=C1O[C@@H](O)[C@@]23O[C@@H]2[C@H]4OC([C@@]5([C@H]4[C@@](C3=C1)(CCC5)C)C)=O</smiles> is Oidiolactone D. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>NC(CCC(N)=O)C(O)=O</smiles> <smiles>NC(CCC(N)=O)C(O)=O</smiles> is an alpha-amino acid that consists of butyric acid bearing an amino substituent at position 2 and a carbamoyl substituent at position 4. It has the role of fundamental metabolite . It is a conjugate acid of glutaminate . It is also related to or classified as polar amino acid  . It is also related to or classified as alpha-amino acid  .


The molecule <smiles>Nc1nc2n(COC(CO)CO)cnc2c(=O)[nH]1</smiles> <smiles>Nc1nc2n(COC(CO)CO)cnc2c(=O)[nH]1</smiles> is an oxopurine that is  guanine substituted by a [(1,3-dihydroxypropan-2-yl)oxy]methyl group at position 9. Ganciclovir is an antiviral drug used to treat or prevent AIDS-related cytomegalovirus infections. It has the role of antiinfective agent . It has the role of antiviral drug . Its functional parent is guanine . It is also related to or classified as 2-aminopurines  . It is also related to or classified as oxopurine .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[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]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[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]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino heptasaccharide consisting of a linear chain of an alpha-D-mannose residue, a beta-D-mannose residue and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->6), (1->4) and (1->4), to the alpha-D-mannose residue of which are linked (1->3) and (1->2) alpha-D-mannose and beta-D-xylose residues respectively, while the N-acetyl-beta-D-glucosamine residue at the reducing end also carries an alpha-L-fucose residue via a (1->3) linkage.  It forms the heptasaccharide portion of the N-glycan phytohemaglutinin (PHA). It has the role of carbohydrate allergen . It is also related to or classified as glucosamine oligosaccharide , amino heptasaccharide .


The molecule <smiles>[C@@H]1(OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])OP([O-])([O-])=O)[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])OP([O-])(O)=O)[C@@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-]</smiles> <smiles>[C@@H]1(OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])OP([O-])([O-])=O)[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])OP([O-])(O)=O)[C@@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-]</smiles> is an inositol phosphate oxoanion obtained by deprotonation of all but one of the phosphate and diphosphate OH groups of 3,5-bis(diphospho)-1D-myo-inositol 1,2,4,6-tetrakisphosphate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as inositol phosphate oxoanion .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC2=CC=C(C=C2)C(C)(C)C)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having a 4-O-(4-tert-butylbenzyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.


The molecule <smiles>NC(=O)CC[C@@H]([NH3+])C([O-])=O</smiles> <smiles>NC(=O)CC[C@@H]([NH3+])C([O-])=O</smiles> is zwitterionic form of D-glutamine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)O)N</smiles> is an aminobenzoic acid that is benzoic acid having a single amino substituent located at position 2. It is a metabolite produced in L-tryptophan-kynurenine pathway in the central nervous system. It has a role as a water-soluble vitamin, a mouse metabolite and a human metabolite. It is a conjugate acid of an anthranilate.


The molecule <smiles>C1=CC(=NC(=C1)Cl)C(Cl)(Cl)Cl</smiles> is a chloropyridine that is 2-chloropyridine which is substituted by a trichloromethyl group at position 6. It is a nitrification inhibitor that is co-applied with nitrogen fertilizer in agroecosystems. It has a role as a nitrification inhibitor, an antibacterial agent and an agrochemical.


The molecule <smiles>C(CCC([O-])=O)/C=C\C/C=C\C=C\[C@H](C[C@H]1[C@@H](CCCCC)O1)OO</smiles> <smiles>C(CCC([O-])=O)/C=C\C/C=C\C=C\[C@H](C[C@H]1[C@@H](CCCCC)O1)OO</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (12S)-hydroperoxy-(14S,15R)-epoxy-(5Z,8Z,10E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroperoxy(epoxy)icosatrienoate .


The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C#CCOC(=O)C1=CC=CC=C1C(=O)OC2=C(C=C(C=C2Br)Br)Br</smiles> is a phthalate ester that is the mixed diester obtained by the formal condensation of carboxy groups of phthalic acid with hydroxy groups of 2,4,6-tribromophenol and prop-2-yn-1-ol respectively. It is an organobromine compound, a phthalate ester and a terminal acetylenic compound. It derives from a 2,4,6-tribromophenol and a prop-2-yn-1-ol.


The molecule <smiles>SC/C=C(/CCC=C(C)C)\C</smiles> <smiles>SC/C=C(/CCC=C(C)C)\C</smiles> is A thiol that is geraniol in which the hydroxy group has been replaced by a thiol group.  It is also related to or classified as thiol  . It is also related to or classified as monoterpenoid , olefinic compound .


The molecule <smiles>C1=CC=CC=2C(=CNC12)CC=NO</smiles> <smiles>C1=CC=CC=2C(=CNC12)CC=NO</smiles> is an aldoxime resulting from the formal condensation of the aldehyde moiety of indol-3-ylacetaldehyde with hydroxylamine. It has the role of plant metabolite . It is also related to or classified as aldoxime  . It is also related to or classified as indoles .


The molecule <smiles>O=C1OC[C@@]23O[C@@H]2[C@H]4OC([C@@]5([C@H]4[C@@]([C@H]3C1)(CCC5)C)C)=O</smiles> <smiles>O=C1OC[C@@]23O[C@@H]2[C@H]4OC([C@@]5([C@H]4[C@@]([C@H]3C1)(CCC5)C)C)=O</smiles> is Botryosphaerin G. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


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


The molecule <smiles>C[C@@H]\\1C[C@@H](OC(=O)C[C@@H](NC(=O)C(N(C(=O)[C@@H](NC(=O)[C@H](C/C(=C1)/C)C)C)C)CC2(C3=CC=CC=C3NC(=O)O2)OC)C4=CC=C(C=C4)O)C</smiles> is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has a role as a metabolite, an actin polymerisation inhibitor and an antineoplastic agent. It is a cyclodepsipeptide, a macrocycle and an ether.


The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CC(=O)O)N</smiles> is a tetrapeptide composed of L-aspartic acid, L-leucine, L-valine and L-serine units joined in sequence. It has a role as a metabolite.


The molecule <smiles>C[C@]12CCC/C(=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@H]2[C@H](CCCC(C)(C)O)CC#CC(C(F)(F)F)(C(F)(F)F)O</smiles> is a hydroxycalciol that is a synthetic fluorinated and deuterated analogue of vitamin D3 which exhibits vitamin D receptor superagonist and anti-cancer activity. It has a role as a vitamin D receptor agonist and an antineoplastic agent. It is a member of D3 vitamins, a deuterated compound, a hydroxycalciol, an organofluorine compound and a tetrol.


The molecule <smiles>C[C@H]([NH3+])C[C@@H]([NH3+])C([O-])=O</smiles> <smiles>C[C@H]([NH3+])C[C@@H]([NH3+])C([O-])=O</smiles> is conjugate acid of (2R,4S)-2,4-diaminopentanoic acid. It is a conjugate acid of (2R,4S)-2,4-diaminopentanoic acid . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP([O-])(=O)[O-])CC1</smiles> <smiles>[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP([O-])(=O)[O-])CC1</smiles> is A 2',3'-dideoxyribonucleoside monophosphate oxoanion obtained from 2',3'-dideoxythymidine phosphate by deprotonation of the phosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)([O-])[O-])CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO)O)O)O)O)O)O[C@@]5(C[C@H]([C@H]([C@H](O5)[C@@H](CO)O)O)O)C(=O)[O-])C(=O)[O-])OC[C@@H]6[C@H]([C@@H]([C@H]([C@H](O6)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A; major species at pH 7.3. It is a conjugate base of a (heptosyl)2-(KDO)2-lipid A.


The molecule <smiles>COC1=CC=CC=C1NCC(=O)NNC=C2C=CC=C(C2=O)CC=C</smiles> <smiles>COC1=CC=CC=C1NCC(=O)NNC=C2C=CC=C(C2=O)CC=C</smiles> is 2-(2-methoxyanilino)-N'-[(6-oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methyl]acetohydrazide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1=CC(=C(C=C1NC(=O)CC(=O)O)Cl)Cl</smiles> is a dicarboxylic acid monoamide that is the mono-(3,4-dichloroanilide) of malonic acid. It is a monocarboxylic acid, a dicarboxylic acid monoamide and a dichlorobenzene. It derives from a malonamic acid. It is a conjugate acid of a N-(3,4-dichlorophenyl)malonamate.


The molecule <smiles>CC(=O)O[C@@H]1C[C@]2([C@@H](CCC2=O)C3=C1[C@]4([C@H](OC(=O)C5=COC(=C54)C3=O)COC)C)C</smiles> is an organic heteropentacyclic compound, a delta-lactone, an acetate ester and a cyclic ketone. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor and an anticoronaviral agent.


The molecule <smiles>CC(C)O[P@@](=O)(C)F</smiles> is the (S)-enantiomer of sarin; the more potent enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent. It has a role as a neurotoxin and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is an enantiomer of a (R)-sarin.


The molecule <smiles>CCC(C)CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a methyl-branched fatty acid that is octacosanoic acid (montanic acid) substituted by a methyl group at position 26. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and an ultra-long-chain fatty acid. It derives from an octacosanoic acid.


The molecule <smiles>O(C(=O)CCCCCCCCCCCCCCC)[C@H](COC(CCCCCCCCCCCCC)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC</smiles> <smiles>O(C(=O)CCCCCCCCCCCCCCC)[C@H](COC(CCCCCCCCCCCCC)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC</smiles> is A triacyl-sn-glycerol in which the which the acyl groups at positions 1, 2 and 3 are specified as tetradecanoyl, hexadecanoyl and (9Z)-octadecenoyl respectively. It has the role of human blood serum metabolite . It is also related to or classified as TG(14:0/16:0/18:1)  . It is also related to or classified as triacyl-sn-glycerol  .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CO[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@@]6([C@H]7CC[C@@]89[C@@H]1C[C@](CC[C@]1(CO8)[C@@H](C[C@]9([C@@]7(CC[C@H]6C5(C)C)C)C)O)(C)CO)C)CO)O)O)O)O)O</smiles> is a triterpenoid saponin that is (3beta,16alpha)-13,28-epoxyoleanane-3,16,29-triol attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. It has been isolated from the aerial parts of Lysimachia clethroides. It has a role as a plant metabolite. It is a cyclic ether, a hexacyclic triterpenoid, a tetrasaccharide derivative, a triterpenoid saponin and a diol. It derives from a hydride of an oleanane.


The molecule <smiles>NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)CCCCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCNC(=O)CCCCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)CCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(=O)CCCCC(O)=O)C(=O)NC(CCCCN)C(=O)N[C@@H](CCCCOC(=O)CCCCC(O)=O)C(=O)N[C@@H](CCCCN)C(O)=O)C(O)=O</smiles> <smiles>NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)CCCCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCNC(=O)CCCCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)CCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(=O)CCCCC(O)=O)C(=O)NC(CCCCN)C(=O)N[C@@H](CCCCOC(=O)CCCCC(O)=O)C(=O)N[C@@H](CCCCN)C(O)=O)C(O)=O</smiles> is A polyamide that is an oligo-L-lysine derivative in which four of the lysine residues carry adipic acid, which is linked via one of the carboxy groups to the epsilon-amino function. It is used as a haptenic carrier. It is also related to or classified as polyamide .


The molecule <smiles>[C@H]1([C@H](O[C@H]([C@@H]1O)N2C=NC3=C2N=C(NC3=O)N)COP(OP(OC(C([O-])=O)=C)(=O)[O-])(=O)[O-])O</smiles> <smiles>[C@H]1([C@H](O[C@H]([C@@H]1O)N2C=NC3=C2N=C(NC3=O)N)COP(OP(OC(C([O-])=O)=C)(=O)[O-])(=O)[O-])O</smiles> is enolpyruvoyl-2-diphospho-5'-guanosine(3-). It is also related to or classified as carboxylic acid trianion , organophosphate oxoanion .


The molecule <smiles>[Na+].CN(CS([O-])(=O)=O)c1c(C)n(C)n(-c2ccccc2)c1=O</smiles> <smiles>[Na+].CN(CS([O-])(=O)=O)c1c(C)n(C)n(-c2ccccc2)c1=O</smiles> is an organic sodium salt of antipyrine substituted at C-4 by a methyl(sulfonatomethyl)amino group, commonly used as a powerful analgesic and antipyretic. It has the role of non-narcotic analgesic . It has the role of antipyretic . It has the role of antirheumatic drug . It has the role of peripheral nervous system drug . It has the role of prodrug . It has the role of anti-inflammatory agent . It has the role of cyclooxygenase 3 inhibitor . It is also related to or classified as organic sodium salt .


The molecule <smiles>CCCCC(O)(C(=O)NCCCCCC(O)=O)C(=O)N(Nc1ccccc1)c1ccccc1</smiles> <smiles>CCCCC(O)(C(=O)NCCCCCC(O)=O)C(=O)N(Nc1ccccc1)c1ccccc1</smiles> is A  dicarboxylic acid diamide that is a derivative of butyl(hydroxy)malonic acid in which one carboxy group has formed a hydrazide with 1,2-diphenylhydrazine and the other an amide with 6-aminohexanoic acid. It is also related to or classified as carbohydrazide  . It is also related to or classified as dicarboxylic acid diamide .


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


The molecule <smiles>CC(C)(C)NCC(COC1=CC=CC2=C1C(=C(N2)C#N)I)O</smiles> is an indole that is 1H-indole substituted at positions 2, 3 and 7 by cyano, iodo and 3-(tert-butylamino)-2-hydroxypropoxy groups respectively. It has a role as a beta-adrenergic antagonist and a serotonergic antagonist. It is a member of indoles, a nitrile, an organoiodine compound, an aromatic ether, a secondary alcohol and a secondary amino compound.


The molecule <smiles>C1=CC(=CC=C1N)Cl</smiles> is a chloroaniline in which the chloro atom is para to the aniline amino group. It is a chloroaniline and a member of monochlorobenzenes.


The molecule <smiles>NCC1(CCCCC1)CC(O)=O</smiles> <smiles>NCC1(CCCCC1)CC(O)=O</smiles> is A gamma-amino acid that is cyclohexane substituted at position 1 by aminomethyl and carboxymethyl groups. Used for treatment of neuropathic pain and restless legs syndrome. It has the role of anticonvulsant . It has the role of xenobiotic . It has the role of calcium channel blocker . It has the role of environmental contaminant . Its functional parent is gamma-aminobutyric acid . It is also related to or classified as gamma-amino acid .


The molecule <smiles>C[C@@H](C1=CC=CC=C1)O</smiles> is the (S)-enantiomer of 1-phenylethanol. It has a role as a mouse metabolite. It is an enantiomer of a (R)-1-phenylethanol.


The molecule <smiles>OC[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>OC[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A L-mannopyranose with a beta-configuration at the anomeric position. It is also related to or classified as L-mannopyranose  .


The molecule <smiles>OCC1(O)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O</smiles> <smiles>OCC1(O)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O</smiles> is the conjugate base of D-fructofuranuronic acid. It is also related to or classified as D-fructuronate  .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/CCO</smiles> <smiles>CC\C=C/C\C=C/C\C=C/CCO</smiles> is (3Z,6Z,9Z)-dodecatrienol. It is also related to or classified as homoallylic alcohol  . It is also related to or classified as primary alcohol  .


The molecule <smiles>CCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C</smiles> is an optically active O-acylcarnitine compound having propanoyl as the acyl substituent and (R)-configuration at the 3-position. It has a role as a peripheral nervous system drug. It is an O-propanoylcarnitine and a saturated fatty acyl-L-carnitine.


The molecule <smiles>O=C(CCCCCCCCC)CCC1=CC(OC)=C(OC(=O)C)C=C1</smiles> <smiles>O=C(CCCCCCCCC)CCC1=CC(OC)=C(OC(=O)C)C=C1</smiles> is [8]-Paradyl acetate. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>[C@@H]1([C@@H]([C@H](O)[C@H](O1)CO)O)N2C=3N=CN=C(C3C(=C2)C(=O)O)N</smiles> <smiles>[C@@H]1([C@@H]([C@H](O)[C@H](O1)CO)O)N2C=3N=CN=C(C3C(=C2)C(=O)O)N</smiles> is an N-glycosylpyrrolopyrimidine that is tubercidin in which the hydrogen at position 5 of the pyrrolopyrimidine moiety has been replaced by a carboxy group. Its functional parent is tubercidin . It is also related to or classified as N-glycosylpyrrolopyrimidine , nucleoside analogue .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CNC</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1CCC2=C(C3=C(N2CC1)C(=NC=N3)N)C#N</smiles> <smiles>C1CCC2=C(C3=C(N2CC1)C(=NC=N3)N)C#N</smiles> is 4-amino-7,8,9,10-tetrahydro-6H-pyrimido[3,4]pyrrolo[3,5-a]azepine-11-carbonitrile. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound .


The molecule <smiles>NC(=O)CCCCC(O)=O</smiles> <smiles>NC(=O)CCCCC(O)=O</smiles> is the monoamide of adipic acid. It is also related to or classified as dicarboxylic acid monoamide .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)O)O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 5-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It derives from an octadecanoic acid and an arachidonic acid. It is a conjugate acid of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate(3-).


The molecule <smiles>O1[C@@H](N2C3=NC=NC(=C3N=C2)NC/C=C(/CO)\C)C[C@@H]([C@H]1CO)O</smiles> <smiles>O1[C@@H](N2C3=NC=NC(=C3N=C2)NC/C=C(/CO)\C)C[C@@H]([C@H]1CO)O</smiles> is 2 ́ ́-Deoxy-trans-zeatin riboside. It is also related to or classified as purine 2'-deoxyribonucleoside  .


The molecule <smiles>NC(=O)CC[C@@H]([NH3+])C(O)=O</smiles> <smiles>NC(=O)CC[C@@H]([NH3+])C(O)=O</smiles> is an optically active form of glutaminium having D-configuration. It is a conjugate acid of D-glutamine . It is also related to or classified as glutaminium  .


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](CCSC)N</smiles> is a tripeptide composed of L-methionine, L-alanine, and L-methionine joined in sequence by peptide linkages. It derives from a L-alanine and a L-methionine.


The molecule <smiles>OCC[NH+]1CC[NH+](CC\C=C2\C3=C(SC4=C2C=C(C=C4)C(F)(F)F)C=CC=C3)CC1</smiles> <smiles>OCC[NH+]1CC[NH+](CC\C=C2\C3=C(SC4=C2C=C(C=C4)C(F)(F)F)C=CC=C3)CC1</smiles> is A  tertiary ammonium ion obtained by protonation of the two tertiary amino groups of cis-flupenthixol. It is a conjugate acid of cis-flupenthixol . It is also related to or classified as tertiary ammonium ion  .


The molecule <smiles>CC1(C[C@@H]1C(=O)N/C(=C\\CCCCSC[C@@H](C(=O)[O-])N)/C(=O)O)C</smiles> is the anion resulting from the removal of a proton from a carboxylic acid group of cilastatin. It is a conjugate base of a cilastatin.


The molecule <smiles>C(\C\C=C/C=C/C=C/[C@H]1[C@H](CCCCC)O1)=C\CCCC([O-])=O</smiles> <smiles>C(\C\C=C/C=C/C=C/[C@H]1[C@H](CCCCC)O1)=C\CCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of eoxin A4, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as EpETE(1-) , leukotriene anion .


The molecule <smiles>C1=CC=C2C(=C1)C(=C3C4=C(C(=O)C(=O)C3=C2O)N=CC=C4)O</smiles> is an organic heterotetracyclic compound that is naphtho[2,3-f]quinoline-7,12-dione carrying two additional hydroxy groups at positions 5 and 6. Used as an acid-base indicator. Between pH 0.0 and pH 1.6 it changes from pink to yellow, and between pH 6.0 and pH 7.6 it changes from yellow to green. It has a role as an acid-base indicator. It is an organic heterotetracyclic compound, a member of phenols and a member of p-quinones.


The molecule <smiles>[Cl-].[NH3+]CCCCCCNC(=O)CC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1</smiles> <smiles>[Cl-].[NH3+]CCCCCCNC(=O)CC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1</smiles> is the organoammonium salt formed from equimolar amounts of N(6)-(3,5-dioxo-1,2-diphenylpyrazolidin-4-ylacetyl)-6-aminohexanoic acid (Butaz) and hydrogen chloride. It is also related to or classified as pyrazolidines , organoammonium salt .


The molecule <smiles>C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O</smiles> is a pentacyclic triterpenoid that is asiatic acid substituted by a hydroxy group at position 19. It has been isolated from the leaves of Rosa laevigata. It has a role as an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a tetrol. It derives from an asiatic acid. It derives from a hydride of an ursane.


The molecule <smiles>CC1=CC(=CC=C1)OC(=O)NC</smiles> is a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an acaricide and an agrochemical. It derives from a methylcarbamic acid and a m-cresol.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O)CO)O)O)O)O)O</smiles> is a glycosylglucose consisting of an alpha-L-fucopyranose residue and an alpha-D-glucopyranose residue joined in sequence by a (1->2) glycosidic bond. It derives from an alpha-D-glucose and an alpha-L-fucose.


The molecule <smiles>O=C(CCCCCCCCC)CC(=O)CCC1=CC(OC)=C(O)C=C1</smiles> <smiles>O=C(CCCCCCCCC)CC(=O)CCC1=CC(OC)=C(O)C=C1</smiles> is [10]-Gingerdione.  It is also related to or classified as phenols  . It is also related to or classified as monomethoxybenzene , beta-diketone .


The molecule <smiles>C(C(=O)CO)C(=O)C(=O)O</smiles> is an oxo monocarboxylic acid that is acetylpyruvic acid in which one of the hydrogens of the methyl group is replaced by a hydroxy group. It is a hydroxy monocarboxylic acid, an oxo monocarboxylic acid and a beta-diketone. It derives from an acetylpyruvic acid. It is a conjugate acid of a 5-hydroxy-2,4-dioxopentanoate.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)C</smiles> is 1-cyclohexyl-3-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCC/C=C\\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an octadecenoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (11Z)-octadecenoyl-CoA. It is an (11Z)-Delta(11)-fatty acyl-CoA(4-) and an octadecenoyl-CoA(4-). It is a conjugate base of an (11Z)-octadecenoyl-CoA.


The molecule <smiles>C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C([O-])=O)C)=O</smiles> <smiles>C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C([O-])=O)C)=O</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-arachidonoyl-L-alanine, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is arachidonate . It is also related to or classified as N-(fatty acyl)-L-alaninate(1-)  . It is also related to or classified as N-(fatty acyl)-L-alpha-amino acid anion  . It is also related to or classified as N-acyl-L-alpha-amino acid anion  .


The molecule <smiles>CC(=O)CCC(O)=O</smiles> <smiles>CC(=O)CCC(O)=O</smiles> is an oxopentanoic acid with the oxo group in the 4-position. It has the role of plant metabolite . It is a conjugate acid of 4-oxopentanoate . It is also related to or classified as oxopentanoic acid , straight-chain saturated fatty acid .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3=CC=CC=N3</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3=CC=CC=N3</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(2-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CC/C=C\C[C@H](O)/C=C/C=C/C=C\[C@H](C/C=C\C/C=C\CC)O)([O-])=O</smiles> <smiles>C(CC/C=C\C[C@H](O)/C=C/C=C/C=C\[C@H](C/C=C\C/C=C\CC)O)([O-])=O</smiles> is A dihydroxydocosahexaenoate that is the conjugate base of (7S,14S)-dihydroxy-(4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as dihydroxydocosahexaenoate .


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)[O-])O)O</smiles> is conjugate base of prostaglandin E1. It has a role as a human metabolite. It is a conjugate base of a prostaglandin E1.


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O</smiles> is a glycosylgalactose that is alpha-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-galactopyranoside. It is a glycoside and a glycosylgalactose.


The molecule <smiles>C[C@@H]1C2=C(CN1)C=C(C=C2)C3=C(C4=C(C=C3)C(=O)C(=CN4C5CC5)C(=O)O)OC(F)F</smiles> is a quinolinemonocarboxylic acid that is 1,4-dihydroquinoline-3-carboxylic acid that is substituted by a cyclopropyl group at position 1, an oxo group at position 4, a (1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl group at position 7, and a difluoromethoxy group at position 8. It has a role as an antibacterial drug and a non-steroidal anti-inflammatory drug. It is a quinolone antibiotic, a quinolinemonocarboxylic acid, an organofluorine compound, a member of cyclopropanes, an aromatic ether and a member of isoindoles.


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 2,3-diacyl-sn-glycerol that has oleoyl and myristoyl as 2- and 3-acyl groups respectively. It is a 1-myristoyl-2-oleoylglycerol, a 2,3-diacyl-sn-glycerol and a tetradecanoate ester. It is an enantiomer of a 1-myristoyl-2-oleoyl-sn-glycerol.


The molecule <smiles>[H]C(=O)C(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> <smiles>[H]C(=O)C(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> is 3alpha,7alpha-dihydroxy-5beta-cholestan-26-al. It has the role of mouse metabolite . It has the role of human metabolite .  It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as steroid aldehyde , 26-oxo steroid .


The molecule <smiles>C1=C(C(=CC2=C1N([C@@]3([C@@]24[C@@]5([C@]([C@H]([C@]3(O)C(=O)OC)OC(C)=O)(C=CC[NH+]5CC4)CC)[H])[H])C=O)[C@@]6(C=7NC8=CC=CC=C8C7CC[NH+]9C[C@](C[C@@H](C9)C6)(O)CC)C(OC)=O)OC</smiles> <smiles>C1=C(C(=CC2=C1N([C@@]3([C@@]24[C@@]5([C@]([C@H]([C@]3(O)C(=O)OC)OC(C)=O)(C=CC[NH+]5CC4)CC)[H])[H])C=O)[C@@]6(C=7NC8=CC=CC=C8C7CC[NH+]9C[C@](C[C@@H](C9)C6)(O)CC)C(OC)=O)OC</smiles> is A vinca alkaloid cation resulting from the protonation of the two tertiary amino groups of vincristine. Major species at pH 7.3. It has the role of antineoplastic agent . It is a conjugate acid of vincristine . It is also related to or classified as vinca alkaloid cation .


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)[C@@H](CC(O)=O)Cc1ccccc1</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)[C@@H](CC(O)=O)Cc1ccccc1</smiles> is the (R)-enantiomer of 2-benzylsuccinyl-CoA. It is a conjugate acid of (R)-2-benzylsuccinyl-CoA(5-) . It is also related to or classified as 2-benzylsuccinyl-CoA  .


The molecule <smiles>O=C1NC(=O)c2cc(Nc3ccccc3)c(Nc3ccccc3)cc12</smiles> <smiles>O=C1NC(=O)c2cc(Nc3ccccc3)c(Nc3ccccc3)cc12</smiles> is phthalimide substituted at the 4- and 5-positions by anilino groups. It has the role of geroprotector . It has the role of tyrosine kinase inhibitor . It is also related to or classified as phthalimides  .


The molecule <smiles>C(C([O-])=O)C/C=C\C[C@@H](/C=C/C=C\C\C=C/C=C/[C@H](C/C=C\CC)OO)OO</smiles> <smiles>C(C([O-])=O)C/C=C\C[C@@H](/C=C/C=C\C\C=C/C=C/[C@H](C/C=C\CC)OO)OO</smiles> is A docosanoid anion that is the conjugate base of (7S,17S)-bis(hydroperoxy)-(4Z,8E,10Z,13Z,15E,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as docosanoid anion .


The molecule <smiles>COC1=CC=CC=C1N2CC[NH+](CC2)CCCCN3C(=O)C4=CC=CC=C4C3=O</smiles> is an organic cation obtained by selective protonation at position 1 of the piperidine ring in NAN 190. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a NAN 190.


The molecule <smiles>COC1=C(C=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)[O-])O)O</smiles> is a phenolate anion that results from the removal of a proton from the hydroxy group at position 7 of pratensein. It is a conjugate base of a pratensein.


The molecule <smiles>C(CCC([O-])=O)/C=C\C[C@@H](/C=C/C=C\C[C@H]1[C@@H](CCCCC)O1)OO</smiles> <smiles>C(CCC([O-])=O)/C=C\C[C@@H](/C=C/C=C\C[C@H]1[C@@H](CCCCC)O1)OO</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (8S)-hydroperoxy-(14S,15R)-epoxy-(5Z,9E,11Z)-icosatrienoate, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroperoxy(epoxy)icosatrienoate .


The molecule <smiles>C([C@H](C(=O)O)N)S</smiles> is an optically active form of cysteine having D-configuration. It is a cysteine and a D-alpha-amino acid. It is a conjugate base of a D-cysteinium. It is a conjugate acid of a D-cysteinate(1-). It is an enantiomer of a L-cysteine. It is a tautomer of a D-cysteine zwitterion.


The molecule <smiles>CNC1=CC(OC)=C(C=C1Cl)C(=O)N[C@@H]1CCN(CC2=CC=CC=C2)[C@@H]1C</smiles> <smiles>CNC1=CC(OC)=C(C=C1Cl)C(=O)N[C@@H]1CCN(CC2=CC=CC=C2)[C@@H]1C</smiles> is an optically active form of nemonapride having (2R,3R)-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>CCCCCCCCCCCCCCCC[C@H]([C@H]([C@H](COP(=O)(O)O)N)O)O</smiles> is a phosphosphingolipid that is C20 phytosphingosine bearing a phospho group at position 1. It derives from a C20 phytosphingosine. It is a conjugate base of a C20 phytosphingosine 1-phosphate(1-).


The molecule <smiles>[C@@]1(O[C@]([C@@H]([C@H](C1)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])(C(=O)O)OC[C@H]([C@H]([C@@]2(O[C@](C[C@H](O)[C@H]2NC(C)=O)(C(=O)O)O)[H])O)O</smiles> <smiles>[C@@]1(O[C@]([C@@H]([C@H](C1)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])(C(=O)O)OC[C@H]([C@H]([C@@]2(O[C@](C[C@H](O)[C@H]2NC(C)=O)(C(=O)O)O)[H])O)O</smiles> is an amino disaccharide consisting of two alpha(2->9)-linked sialic acid units; corresponds to the repeating unit in the group C polysaccharide of Neisseria meningitidis (MenC). It is also related to or classified as acetamides , amino disaccharide , dicarboxylic acid .


The molecule <smiles>CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)C(C(=O)O[C@H](C(=O)O[C@@H]([C@@H](C(=O)O[C@H](C(=O)O1)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)C(C)C)(C)C)CC(C)C</smiles> is an 18-membered cyclodepsipeptide having a 3-formamido-2-hydroxybenzoyl group attached to the amino terminus. It is isolated from an Alaskan Kitasatospora sp. and exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclodepsipeptide, a member of phenols, a member of formamides and a member of benzamides.


The molecule <smiles>CC(C)N(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N)[C@@H]1C[C@H](CCC2=NC3=C(N2)C=CC(=C3)C(C)(C)C)C1</smiles> <smiles>CC(C)N(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N)[C@@H]1C[C@H](CCC2=NC3=C(N2)C=CC(=C3)C(C)(C)C)C1</smiles> is pinometostat (EPZ-5676) is a potent DOT1L histone methyltransferase inhibitor. It is also related to or classified as organic molecular entity .


The molecule <smiles>[O-]C(CC/C=C\C/C=C\C[C@H](\C=C\C=C\C=C/[C@H](C/C=C\CCO)O)O)=O</smiles> <smiles>[O-]C(CC/C=C\C/C=C\C[C@H](\C=C\C=C\C=C/[C@H](C/C=C\CCO)O)O)=O</smiles> is A docosanoid anion that is the conjugate base of 22-hydroxyprotectin D1, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as hydroxy polyunsaturated fatty acid anion  . It is also related to or classified as omega-hydroxy-long-chain fatty acid anion  . It is also related to or classified as docosanoid anion .


The molecule <smiles>CN1C(=O)[C@H]2[C@@H](C1=O)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl</smiles> is an organic heterotricyclic compound arising from formal [4+2]-cycloaddition of hexachlorocyclopentadiene to N-methylmaleimide. It has a role as an epitope. It is an organochlorine compound, an organic heterotricyclic compound and a bridged compound. It derives from a succinimide.


The molecule <smiles>[NH3+]CC(=O)CCC([O-])=O</smiles> <smiles>[NH3+]CC(=O)CCC([O-])=O</smiles> is the zwitterion formed from 5-aminolevulinic acid by transfer of a proton from the carboxy group to the amino group.  It is the major species present at physiological pH. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>COC1=CC=CC2=C1N=C(N=C2NCC3=CC=CC=C3)N4C5=CC=CC=C5N=C4N</smiles> is a member of the class of quinazolines that is quinazoline which is substituted at positions 2, 5 and 8 by 2-amino-1H-benzimidazol-1-yl, benzylnitrilo and methoxy groups, respectively. It is a ATP-competetive inhibitor of AAA ATPase p97, also known as valosin-containing protein (VCP). It has a role as an antineoplastic agent. It is a member of quinazolines, a member of benzimidazoles, a secondary amino compound, an aromatic amine, an aromatic ether and a primary amino compound.


The molecule <smiles>Nc1nc(=O)n(cc1I)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1</smiles> <smiles>Nc1nc(=O)n(cc1I)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1</smiles> is A 2'-deoxycytidine phosphate that is 2'-deoxycytidine-5'-monophosphate in which the hydrogen at position 5 on the cytosine ring is replaced by iodine. Its functional parent is 2'-deoxycytosine 5'-monophosphate .  It is also related to or classified as organoiodine compound  . It is also related to or classified as 2'-deoxycytidine phosphate .


The molecule <smiles>C1([C@@H]([C@H]([C@@](O1)([C@@H](CO)O)[H])O)O)O</smiles> <smiles>C1([C@@H]([C@H]([C@@](O1)([C@@H](CO)O)[H])O)O)O</smiles> is the furanose form of D-galactose. It is also related to or classified as D-galactose  .


The molecule <smiles>C1[C@H](NC(=S)S1)C(=O)O</smiles> is a thiazolidinemonocarboxylic acid that is 2-thioxo-1,3-thiazolidine with the carboxy group located at position 4 (the R-enantiomer). It has a role as an Arabidopsis thaliana metabolite, a mouse metabolite and a xenobiotic metabolite.


The molecule <smiles>C(C([O-])=O)CCNC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O</smiles> <smiles>C(C([O-])=O)CCNC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O</smiles> is A monocarboxylic acid anion that is the conjugate base of N-arachidonoyl-gamma-aminobutyric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-acyl-gamma-aminobutyrate  . It is also related to or classified as monocarboxylic acid anion  .


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


The molecule <smiles>CCC(C)(C)NC(=O)C(C1=CC=CN1C)N(C2=CC=C(C=C2)OC)C(=O)CN3C4=CC=CC=C4N=N3</smiles> <smiles>CCC(C)(C)NC(=O)C(C1=CC=CN1C)N(C2=CC=C(C=C2)OC)C(=O)CN3C4=CC=CC=C4N=N3</smiles> is 2-(N-[2-(1-benzotriazolyl)-1-oxoethyl]-4-methoxyanilino)-N-(2-methylbutan-2-yl)-2-(1-methyl-2-pyrrolyl)acetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[C@@H]1(C=C(CC[C@@]1(C=C)C)C(C)C)C(C)=C</smiles> <smiles>[C@@H]1(C=C(CC[C@@]1(C=C)C)C(C)C)C(C)=C</smiles> is A sesquiterpene that is cyclohexene that is substituted at positions 1, 3, 4, and 4 by isopropyl, isopropenyl, methyl, and vinyl groups, respectively (the R,R stereoisomer). It has the role of apoptosis inducer . It has the role of plant metabolite .   It is also related to or classified as sesquiterpene  . It is also related to or classified as cyclic olefin , monocyclic hydrocarbon .


The molecule <smiles>CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O</smiles> is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having 5-methylcytidine as the nucleobase. It is a 2'-deoxycytidine phosphate and a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate. It is a conjugate acid of a 2'-deoxy-5-methyl-5'-cytidylate(2-).


The molecule <smiles>O=C1N2[C@H]3O[C@@H]4N(C(=O)[C@@H](NC([C@@H]2CC3)=O)CC(C)C)[C@H](C(N[C@H]1[C@H](CC)C)=O)CC4</smiles> <smiles>O=C1N2[C@H]3O[C@@H]4N(C(=O)[C@@H](NC([C@@H]2CC3)=O)CC(C)C)[C@H](C(N[C@H]1[C@H](CC)C)=O)CC4</smiles> is 5,5′-epoxy-MKN-349A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(C)CCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O</smiles> is a sphingoid that is 4-hydroxyhexadecasphinganine substituted at position 15 by a methyl group. It is a sphingoid, an amino alcohol and a triol. It is a conjugate base of a 4-hydroxy-15-methylhexadecasphinganine(1+).


The molecule <smiles>[C@H](C(=O)O)(N)CCP(=O)(O)O</smiles> <smiles>[C@H](C(=O)O)(N)CCP(=O)(O)O</smiles> is A non-proteinogenc L-alpha-amino acid that is L-alpha-aminobutyric acid in which one of the hydrogens of the terminal methyl group has been replaced by a dihydroxy(oxido)-lambda(5)-phosphanyl group. It is a potent and selective agonist for the group III metabotropic glutamate receptors (mGluR4/6/7/8). It has the role of metabotropic glutamate receptor agonist . It is also related to or classified as phosphonic acids , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>[C@@]1([C@@H]([C@@H](CO)O)OC(C)=O)([C@H](NC(=O)C)[C@@H](O)C[C@](O1)(C([O-])=O)OP(=O)([O-])OC[C@H]2O[C@@H](N3C(N=C(C=C3)N)=O)[C@@H]([C@@H]2O)O)[H]</smiles> <smiles>[C@@]1([C@@H]([C@@H](CO)O)OC(C)=O)([C@H](NC(=O)C)[C@@H](O)C[C@](O1)(C([O-])=O)OP(=O)([O-])OC[C@H]2O[C@@H](N3C(N=C(C=C3)N)=O)[C@@H]([C@@H]2O)O)[H]</smiles> is CMP-N-beta-acetyl-7-O-acetylneuraminate(2-). Its functional parent is CMP-N-acetyl-beta-neuraminate(2-) . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>[H+].C(CC(=O)[O-])C(C(=O)[O-])O</smiles> is a dicarboxylic acid monoanion resulting from the removal of a proton from one of the carboxylic acid groups of 2-hydroxyglutaric acid. It is a dicarboxylic acid monoanion and a 2-hydroxyglutarate. It derives from a glutarate(1-). It is a conjugate base of a 2-hydroxyglutaric acid. It is a conjugate acid of a 2-hydroxyglutarate(2-).


The molecule <smiles>[H][C@]12CCC(C)=C1[C@@]1([H])[C@@]([H])(CC[C@H]2C)C1(C)C</smiles> <smiles>[H][C@]12CCC(C)=C1[C@@]1([H])[C@@]([H])(CC[C@H]2C)C1(C)C</smiles> is A carbotricyclic compound and sesquiterpene that is 1a,2,3,4,4a,5,6,7b-octahydro-1H-cyclopropa[e]azulene which is substituted by methyl groups at positions 1, 1, 4 and 7 (the 1aR,4R,4aR,7bS- diastereoisomer). It has been isolated from several plant species such as Anaphalis nubigena and  Jatropha ribifolia. It has the role of volatile oil component . It has the role of antibacterial agent . It has the role of plant metabolite . It is also related to or classified as sesquiterpene  . It is also related to or classified as carbotricyclic compound .


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


The molecule <smiles>C(NC1=CC=CC=C1)(NC2=CC=CC=C2)=O</smiles> <smiles>C(NC1=CC=CC=C1)(NC2=CC=CC=C2)=O</smiles> is A member of the class of phenylureas that is urea in which one of the hydrogens of each amino group is replaced by a phenyl group. It is present in coconut milk (Cocos nucifera). It has the role of cytokinin . It has the role of plant metabolite . It is also related to or classified as phenylureas .


The molecule <smiles>[O-]C(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\1/[C@@H](C/C=C\CC)O1)=O</smiles> <smiles>[O-]C(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\1/[C@@H](C/C=C\CC)O1)=O</smiles> is A docosanoid anion that is the conjugate base of 17R,(16)-epoxy-(4Z,7Z,10Z,13Z,19Z)-docosahexa-4,7,10,13,15,19-enoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.   It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as docosanoid anion , polyunsaturated fatty acid anion .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@H]3C4=NC5=CC=CC=C5C(=O)N4C6=CC=CC=C6C(=O)N3</smiles> is a member of the class of asperlicins in which the core 6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione skeleton is substituted at the 7 pro-S position by an indol-3-ylmethyl group. It is a cholecystokinin antagonist. It has a role as a cholecystokinin antagonist and an Aspergillus metabolite. It is an organic heterotetracyclic compound, a member of asperlicins and a member of indoles.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino tetrasaccharide consisting of N-acetyl-beta-D-glucosamine at the reducing end having an alpha-L-fucosyl residue attached at the 3-position and an alpha-L-fucosyl-(1->2)-beta-D-galactosyl moiety attached at the 4-position. A cancer-associated tetrasaccharide antigen which constitutes the core structure recognised by therapeutic antibody BR96. Conformational restriction around the GlcNAc residue is a key feature of its structure. It has the role of epitope . It has the role of antigen . It is also related to or classified as alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a glycodihydroceramide that is a sphinganine derivative having a D-glucosyl group at the 1-position and a tetracosanoyl group attached to the nitrogen. It has a role as a hapten.


The molecule <smiles>NS(=O)(=O)c1c(F)cccc1F</smiles> <smiles>NS(=O)(=O)c1c(F)cccc1F</smiles> is 2,6-difluorobenzenesulfonamide. Its functional parent is 1,3-difluorobenzene . It is also related to or classified as sulfonamide  .