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,10R)-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>COc1cc(cc(O)c1OC)-c1coc2cc(O)c(OC)c(O)c2c1=O</smiles> <smiles>COc1cc(cc(O)c1OC)-c1coc2cc(O)c(OC)c(O)c2c1=O</smiles> is A hydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 5, 7 and 3' and methoxy groups at positions 6, 4' and 5' respectively. It has the role of plant metabolite . Its functional parent is isoflavone . It is also related to or classified as 4'-methoxyisoflavones  . It is also related to or classified as hydroxyisoflavone .


The molecule <smiles>CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CSC=C3)C(=O)O)C(=O)O)C</smiles> is a penicillin compound having a 6beta-[(2R)-2-carboxy-2-thiophen-3-ylacetyl]amino side-group. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of a ticarcillin(2-).


The molecule <smiles>[Se-][C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(C)=O</smiles> <smiles>[Se-][C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(C)=O</smiles> is major species at pH 7.3. Its functional parent is N-acetyl-D-glucosamine . It is also related to or classified as N-acetyl-D-hexosamine  .


The molecule <smiles>CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C4=CC=CC=C4N3C)C</smiles> is an alkaloid antineoplastic agent isolated from Acronychia baueri. It has a role as an antineoplastic agent and a metabolite. It is a member of acridone derivatives and an alkaloid.


The molecule <smiles>CSCC[C@H](NC(O)=O)C(O)=O</smiles> <smiles>CSCC[C@H](NC(O)=O)C(O)=O</smiles> is A non-proteinogenic L-alpha-amino acid that is L-methionine in which one of the hydrogens attached to the amino group bas been replaced by a carboxy group. It is a conjugate acid of N-carboxy-L-methionine(2-) . It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-methionine derivative .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)[O-]</smiles> is a indol-3-yl carboxylic acid anion that is the conjugate base of 3-(indol-3-yl)pyruvic acid It has a role as a Saccharomyces cerevisiae metabolite and a plant metabolite. It is an indol-3-yl carboxylic acid anion and a 2-oxo monocarboxylic acid anion. It is a conjugate base of a 3-(indol-3-yl)pyruvic acid.


The molecule <smiles>I[Hg-](I)I</smiles> <smiles>I[Hg-](I)I</smiles> is triiodomercurate(1-). It is also related to or classified as mercury coordination entity , periodometallate anion .


The molecule <smiles>O=C1OCC(C(=O)O)=C[C@H]2[C@H]1[C@@](O)(CC[C@@H]2C(C)C)COC(=O)/C(=C/[C@H]3[C@H](C(=O)O)[C@@](O)(CC[C@@H]3C(C)C)COC(=O)/C(=C/[C@H]4C=5C(=O)OCC5CC[C@@H]4C(C)C)/CO)/CO</smiles> <smiles>O=C1OCC(C(=O)O)=C[C@H]2[C@H]1[C@@](O)(CC[C@@H]2C(C)C)COC(=O)/C(=C/[C@H]3[C@H](C(=O)O)[C@@](O)(CC[C@@H]3C(C)C)COC(=O)/C(=C/[C@H]4C=5C(=O)OCC5CC[C@@H]4C(C)C)/CO)/CO</smiles> is Trivirensol A. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C=1C=CC=C2C3=CC=C4C=C(C=CC4=C3C=CC21)O</smiles> <smiles>C=1C=CC=C2C3=CC=C4C=C(C=CC4=C3C=CC21)O</smiles> is A hydroxychrysene that is chrysene in which the hydrogen at position 2 has been replaced by a hydroxy group. It is a metabolite of the polycyclic aromatic hydrocarbon chrysene. It has the role of xenobiotic metabolite . It has the role of xenoestrogen . It is also related to or classified as hydroxychrysene .


The molecule <smiles>C[C@@H](C(=O)CCC(C)C)[C@]1([C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)OC(=O)C)O</smiles> is a steroid saponin that is 3,16,17-trihydroxycholest-5-en-22-one attached to a beta-D-glucopyranosyl residue at position 3 and a 2-O-acetyl-3-O-(beta-D-xylopyranosyl)-alpha-L-arabinopyranosyl residue at position 16 via a glycosidic linkage. Isolated from Ornithogalum thyrsoides and Galtonia candicans, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, a 17-hydroxy steroid, an acetate ester, a cholestanoid and a steroid saponin.


The molecule <smiles>[H][C@]12CS[C@@H](CCCCC(=O)NCCCC[C@H](N)C(O)=O)[C@@]1([H])NC(=O)N2</smiles> <smiles>[H][C@]12CS[C@@H](CCCCC(=O)NCCCC[C@H](N)C(O)=O)[C@@]1([H])NC(=O)N2</smiles> is A  monocarboxylic acid amide that results from the formal condensation of the carboxylic acid group of biotin with the N(6)-amino group of L-lysine. It has the role of mouse metabolite . Its functional parent is biotin .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as L-lysine derivative , azabicycloalkane , thiabicycloalkane , ureas , non-proteinogenic L-alpha-amino acid .


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


The molecule <smiles>C[C@H]([C@@H](C(=O)OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)N)O</smiles> is an organophosphate oxoanion obtained by removal of the proton from the phosphate group of L-threonyl-AMP. It derives from an adenosine 5'-monophosphate. It is a conjugate base of a L-threonyl-AMP.


The molecule <smiles>O=C(NCCNC(C)CC=1C=CC=CC1)CNC(=O)C(N)CCCCN</smiles> <smiles>O=C(NCCNC(C)CC=1C=CC=CC1)CNC(=O)C(N)CCCCN</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of D-lysylglycine with the primary amino group of N-[(2R)-1-phenylpropan-2-yl]ethane-1,2-diamine. It is a hapten used in the development of an anti-methamphetamine vaccine. It has the role of hapten . It is also related to or classified as secondary carboxamide  . It is also related to or classified as benzenes , primary amino compound , secondary amino compound .


The molecule <smiles>OC(=O)Cc1cc(O)ccc1O</smiles> <smiles>OC(=O)Cc1cc(O)ccc1O</smiles> is A dihydroxyphenylacetic acid having the two hydroxy substituents at the 2- and 5-positions. It has the role of plant metabolite . It has the role of human metabolite . Its functional parent is phenylacetic acid . It is a conjugate acid of homogentisate . It is also related to or classified as hydroquinones  . It is also related to or classified as dihydroxyphenylacetic acid .


The molecule <smiles>C/C=C\\CC1=C([C@H](CC1=O)O)C</smiles> is a beta-hydroxy ketone that is cyclopent-2-en-1-one which is substituted at positions 2, 3, and 4 by (2Z)-but-2-en-1-yl, methyl, and hydroxy groups, respectively (the 2S enantiomer). It is an alicyclic ketone, a beta-hydroxy ketone, an enone, a secondary allylic alcohol and a monoterpenoid.


The molecule <smiles>[H][C@]12CS[C@@H](CCCCC(=O)NCCCC[C@H]([NH3+])C([O-])=O)[C@@]1([H])NC(=O)N2</smiles> <smiles>[H][C@]12CS[C@@H](CCCCC(=O)NCCCC[C@H]([NH3+])C([O-])=O)[C@@]1([H])NC(=O)N2</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of biocytin; major species at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion  .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C(OC)=C4)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C(OC)=C4)CO</smiles> is Syringetin-3-O-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>COC1=CC(=CC(=C1)/C=C/C2=CC=C(C=C2)O)OC</smiles> is a stilbenol that consists of trans-stilbene bearing a hydroxy group at position 4 as well as two methoxy substituents at positions 3' and 5'. It has a role as a metabolite, an antioxidant, an antineoplastic agent and a neurotransmitter. It derives from a hydride of a trans-stilbene.


The molecule <smiles>[H][C@@]12CC[C@H](C)[C@]1([H])C[C@@H](CC[C@@H]2C)C(C)C</smiles> <smiles>[H][C@@]12CC[C@H](C)[C@]1([H])C[C@@H](CC[C@@H]2C)C(C)C</smiles> is guaiane. It is also related to or classified as sesquiterpene  . It is also related to or classified as terpenoid fundamental parent .


The molecule <smiles>Oc1ccc(cn1)C([O-])=O</smiles> <smiles>Oc1ccc(cn1)C([O-])=O</smiles> is A monocarboxylic acid anion resulting from the deprotonation of 6-hydroxynicotinic acid; the major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)OCC</smiles> is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (13Z)-docosenoic acid with the hydroxy group of ethanol. It derives from an erucic acid.


The molecule <smiles>[H][Si]1([H])O[Si]([H])([H])O[Si]([H])(C)O1</smiles> <smiles>[H][Si]1([H])O[Si]([H])([H])O[Si]([H])(C)O1</smiles> is 2-methylcyclotrisiloxane. It is also related to or classified as cyclosiloxane  . It is also related to or classified as one-carbon compound .


The molecule <smiles>C(C[C@@H](C(N[C@@H](CC1=CC=CC=C1)C(=O)OC)=O)N)(=O)O</smiles> <smiles>C(C[C@@H](C(N[C@@H](CC1=CC=CC=C1)C(=O)OC)=O)N)(=O)O</smiles> is A dipeptide obtained by formal condensation of the alpha-carboxy group of L-aspartic acid with the amino group of methyl L-phenylalaninate. Commonly used as an artificial sweetener. It has the role of micronutrient . It has the role of xenobiotic . It has the role of sweetening agent . It has the role of nutraceutical . It has the role of EC 3.1.3.1 (alkaline phosphatase) inhibitor . It has the role of apoptosis inhibitor . It has the role of environmental contaminant . Its functional parent is L-aspartic acid . Its functional parent is methyl L-phenylalaninate . It is also related to or classified as methyl ester  . It is also related to or classified as carboxylic acid  . It is also related to or classified as dipeptide  .


The molecule <smiles>C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O</smiles> is a broad-spectrum polyketide antibiotic produced by the Streptomyces genus of actinobacteria. It has a role as an antimicrobial agent, an antibacterial drug, an antiprotozoal drug, a protein synthesis inhibitor and an Escherichia coli metabolite. It is a tertiary alpha-hydroxy ketone and a member of tetracyclines. It is a conjugate acid of a tetracycline(1-) and a tetracycline zwitterion.


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO</smiles> is N-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C=1C=CC=C2C3=CC=C4C=CC=CC4=C3C=C(C21)O</smiles> <smiles>C=1C=CC=C2C3=CC=C4C=CC=CC4=C3C=C(C21)O</smiles> is A hydroxychrysene that is chrysene in which the hydrogen at position 6 has been replaced by a hydroxy group. It is a metabolite of the polycyclic aromatic hydrocarbon chrysene. It has the role of xenobiotic metabolite . It is also related to or classified as hydroxychrysene .


The molecule <smiles>C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O</smiles> is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3'S)-hydroxy group of procyanidin B3. It has a role as a metabolite. It is a gallate ester, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a gallic acid and a procyanidin B3.


The molecule <smiles>[O-]C(=O)CCCCCCCC([O-])=O</smiles> <smiles>[O-]C(=O)CCCCCCCC([O-])=O</smiles> is A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of of azelaic acid; major species at pH 7.3.  It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as azelaate .


The molecule <smiles>COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]([NH3+])CC([O-])=O</smiles> <smiles>COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]([NH3+])CC([O-])=O</smiles> is A dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of aspartame; major species at pH 7.3. It is also related to or classified as dipeptide zwitterion  .


The molecule <smiles>ClC1=CC=C(C(=O)NNC(=O)C=2C(N)=CC=CC2)C=C1</smiles> <smiles>ClC1=CC=C(C(=O)NNC(=O)C=2C(N)=CC=CC2)C=C1</smiles> is N'1-(4-chlorobenzoyl)-2-aminobenzene-1-carbohydrazide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CCCCC4)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of cyclohex-1-ene-1-carbonyl-CoA; major species at pH 7.3. It is a conjugate base of a cyclohex-1-ene-1-carbonyl-CoA.


The molecule <smiles>C=1C=CC=C2C3=CC=C4C=CC(=CC4=C3C=CC21)O</smiles> <smiles>C=1C=CC=C2C3=CC=C4C=CC(=CC4=C3C=CC21)O</smiles> is A hydroxychrysene that is chrysene in which the hydrogen at position 3 has been replaced by a hydroxy group. It is a metabolite of the polycyclic aromatic hydrocarbon chrysene. It has the role of xenobiotic metabolite . It is also related to or classified as hydroxychrysene .


The molecule <smiles>I[Hg--](I)(I)I</smiles> <smiles>I[Hg--](I)(I)I</smiles> is tetraiodomercurate(2-). It is also related to or classified as mercury coordination entity , periodometallate anion .


The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O</smiles> <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O</smiles> is A gluconic acid having D-configuration. It has the role of chelator . It has the role of Penicillium metabolite . It is a conjugate acid of D-gluconate . It is also related to or classified as gluconic acid .


The molecule <smiles>CC(C)C[C@H]1C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2</smiles> is a member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by benzyl and isobutyl groups (the 3S,6S-diastereomer). It has a role as a metabolite.


The molecule <smiles>CC(C)C1=C2C(C)=NN(C)C2=NC(NNC(=O)NC2=CC(Cl)=NC(Cl)=C2)=C1</smiles> <smiles>CC(C)C1=C2C(C)=NN(C)C2=NC(NNC(=O)NC2=CC(Cl)=NC(Cl)=C2)=C1</smiles> is A semicarbazide derivative that is semicarbazide in which the amino group at position 2 is replaced by a [1,3-dimethyl-4-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-6-yl]amino group and the amino group adjacent to the carbonyl is replaced by a (2,6-dichloropyridin-4-yl)amino group. It is a potent S1P2 antagonist (IC50 = 17.6 nM). It has the role of sphingosine-1-phosphate receptor 2 antagonist . It has the role of antineoplastic agent . It has the role of osteogenesis regulator . It has the role of anti-asthmatic agent . It has the role of anti-inflammatory agent . It has the role of pro-angiogenic agent . Its functional parent is semicarbazide . It is also related to or classified as chloropyridine , pyrazolopyridine .


The molecule <smiles>C[C@]12CC[C@H](C([C@@H]1CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(CC[C@@]5(C4=CC(CC5)(C)C)C(=O)O)C)O)C)(C)C)O</smiles> is a pentacyclic triterpenoid that is olean-18-ene substituted by alpha-hydroxy groups at positions 3 and 11 respectively and a carboxy group at position 28. It has been isolated from the leaves and twigs of Fatsia polycarpa. It has a role as a plant metabolite. It is a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of an oleanane.


The molecule <smiles>On1ccccc1=S</smiles> <smiles>On1ccccc1=S</smiles> is A  pyridinethione that is pyridine-2(1H)-thione in which the hydrogen attached to the nitrogen is replaced by a hydroxy group. It is a Zn(2+) ionophore; the zinc salt is used as an antifungal and antibacterial agent. It has the role of ionophore . It is also related to or classified as monohydroxypyridine , pyridinethione .


The molecule <smiles>C/C(=C/C(=O)[O-])/C(=O)[O-]</smiles> is the dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of citraconic acid. It is a conjugate base of a citraconic acid.


The molecule <smiles>CC(=O)N1CCCCC1</smiles> <smiles>CC(=O)N1CCCCC1</smiles> is an N-acylpiperidine that is piperidine in which the hydrogen attached to the nitrogen is replaced by an acetyl group. It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as N-acylpiperidine .


The molecule <smiles>CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C2=C(ON=C2)C3CC3</smiles> is a member of the class of isoxazoles that is 1,2-oxazole substituted by a 2-(methanesulfonyl)-4-(trifluoromethyl)benzoyl group and a cyclopropyl group at positions 4 and 5, respectively. It is a 4-hydroxyphenylpyruvate dioxygenase inhibitor which is used as a herbicide for weed control in maize and sugarcane. It has a role as an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor, a proherbicide and an agrochemical. It is a member of cyclopropanes, a member of isoxazoles, an aromatic ketone, a member of (trifluoromethyl)benzenes and a sulfone.


The molecule <smiles>[C@@H]1(O)[C@@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@H]([C@H]1O)O)O)OP(=O)([O-])[O-]</smiles> <smiles>[C@@H]1(O)[C@@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@H]([C@H]1O)O)O)OP(=O)([O-])[O-]</smiles> is an inositol phosphate oxoanion obtained by deprotonation of the phospho groups of 1D-myo-inositol 4,5-bisphosphate; major species at pH 7.3. It is also related to or classified as inositol phosphate oxoanion .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> is LSM-37351. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (11Z,14Z,17Z,20Z,23Z)-3-oxohexacosapentaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and a very long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of an (11Z,14Z,17Z,20Z,23Z)-3-oxohexacosapentaenoyl-CoA.


The molecule <smiles>CC(=O)NCCCC[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion obtained via transfer of a proton from the carboxy to the amino group of N(6)-acetyl-L-lysine; major species at pH 7.3. It is a tautomer of a N(6)-acetyl-L-lysine.


The molecule <smiles>OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A D-hexopyranose 6-phosphate(2-) that is the dianion of D-mannopyranose 6-phosphate arising from deprotonation of the phosphate function. It has the role of fundamental metabolite . It is also related to or classified as D-hexopyranose 6-phosphate(2-)  .


The molecule <smiles>[C@@H]1(O)[C@@H](O)[C@@H]([C@H]([C@H]([C@H]1OP([O-])(=O)[O-])OP(=O)([O-])[O-])O)O</smiles> <smiles>[C@@H]1(O)[C@@H](O)[C@@H]([C@H]([C@H]([C@H]1OP([O-])(=O)[O-])OP(=O)([O-])[O-])O)O</smiles> is an inositol phosphate oxoanion obtained by deprotonation of the phospho groups of 1D-myo-inositol 1,2-bisphosphate; major species at pH 7.3. It is also related to or classified as inositol phosphate oxoanion .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\[C@H]1[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@]1(C)CC\C=C(/C)CCC=C(C)C</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\[C@H]1[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@]1(C)CC\C=C(/C)CCC=C(C)C</smiles> is A triply-charged organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of presqualene diphosphate. It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC(=O)N[C@@H](CC1=CC(=C(C(=C1)Cl)O)Cl)C(=O)O</smiles> is an L-tyrosine derivative in which an L-tyrosine core has two chloro substituents at each position ortho to the benzyl hydroxy group and an acetyl substituent on the nitrogen atom. It is a dichlorobenzene and a L-tyrosine derivative.


The molecule <smiles>CN(C1=CC=CC=C1)C2=CC3=C(C=C2)C(=C4C=CC(=[N+](C)C5=CC=CC=C5)C=C4O3)C6=CC=CC=C6S(=O)(=O)N7CCC(CC7)C(=O)ON8C(=O)CCC8=O.[Cl-]</smiles> is an organic chloride salt and a xanthene dye. It has a role as a fluorochrome. It contains a QSY7 succinimidyl ester(1+).


The molecule <smiles>CC(C)[C@@H](CC[C@@](C)([C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](CCC3=C)O)C)O)O</smiles> is a hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups at positions 20 (with S-configuration) and 24 (with R-configuration). It has a role as a human metabolite. It is a hydroxycalciol, a triol and a member of D3 vitamins.


The molecule <smiles>[C@@H]1(O)[C@@H](O)[C@@H]([C@H]([C@H]([C@H]1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])O</smiles> <smiles>[C@@H]1(O)[C@@H](O)[C@@H]([C@H]([C@H]([C@H]1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])O</smiles> is an inositol phosphate oxoanion obtained by deprotonation of the four phosphate OH groups of 1D-myo-inositol 2,3-bisphosphate; major species at pH 7.3. It is also related to or classified as inositol phosphate oxoanion .


The molecule <smiles>CCC(C)C(=O)O[C@H]1[C@@H](C[C@@H]2[C@@]([C@@H](C[C@@H]([C@]2([C@@]13CO3)COC(=O)C)OC(=O)C)C)(C)[C@@H]4C[C@H]5CC(O[C@H]5O4)O)O</smiles> is a diterpenoid isolated from the aerial parts of Ajuga bracteosa and has been shown to exhibit antifeedant activity. It has a role as an antifeedant and a plant metabolite. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(C)(CC/C=C(/C)\\CCC=C(C)C)C=C)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)O)O)O)O)O)O)O</smiles> is a tetrasaccharide derivative of nerolidol isolated from Eriobotrya japonica, and has been shown to exhibit hypoglycemic activity. It has a role as a metabolite and a hypoglycemic agent. It is a farnesane sesquiterpenoid and a tetrasaccharide derivative. It derives from a nerolidol.


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(=O)CCC(F)(F)F</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(=O)CCC(F)(F)F</smiles> is N-[[(3R,9R,10R)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[C@@H]1(OP(=O)([O-])[O-])[C@@H](O)[C@@H]([C@H]([C@H]([C@H]1OP([O-])(=O)[O-])OP(=O)([O-])[O-])O)O</smiles> <smiles>[C@@H]1(OP(=O)([O-])[O-])[C@@H](O)[C@@H]([C@H]([C@H]([C@H]1OP([O-])(=O)[O-])OP(=O)([O-])[O-])O)O</smiles> is the hexaanion of 1D-myo-inositol 1,2,6-trisphosphate arising from global deprotonation of the phosphate OH groups. Major species at pH 7.3. It is also related to or classified as inositol phosphate oxoanion .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(C)C1=C(C2=C(C3=C(C=C2)C(CCC3)(C)C)C(=O)C1=O)O</smiles> is a diterpenoid with a fatty acyl side chain isolated from Salvia miltiorrhiza and has been shown to inhibit platelet aggregation induced by arachidonic acid. It has a role as a metabolite and a platelet aggregation inhibitor. It is a diterpenoid, a fatty acid ester, a carbotricyclic compound and a member of p-quinones. It derives from an oleic acid.


The molecule <smiles>O=C(NCCNC(C)CC=1C=CC=CC1)C(N)CCCCN</smiles> <smiles>O=C(NCCNC(C)CC=1C=CC=CC1)C(N)CCCCN</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of lysine with the primary amino group of N-[(2R)-1-phenylpropan-2-yl]ethane-1,2-diamine. It is a hapten used in the development of an anti-methamphetamine vaccine. It has the role of hapten . It is also related to or classified as secondary carboxamide  . It is also related to or classified as benzenes , primary amino compound , secondary amino compound .


The molecule <smiles>C1(=NC(=NC(=N1)NC(NS(C=2C(=CC=CC2)Cl)(=O)=O)=O)OC)C</smiles> <smiles>C1(=NC(=NC(=N1)NC(NS(C=2C(=CC=CC2)Cl)(=O)=O)=O)OC)C</smiles> is an N-sulfonylurea that is N-carbamoyl-2-chlorobenzenesulfonamide in which one of the hydrogens attached to the non-sulfonylated nitrogen has been replaced by a 4-methoxy-6-methyl-1,3,5-triazin-2-yl group. A herbicide used for the control of broadleaf weeds in wheat, barley and oats. It has the role of EC 2.2.1.6 (acetolactate synthase) inhibitor . 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 methoxy-1,3,5-triazine , monochlorobenzenes .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C(O)=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C(O)=O</smiles> is 4-hydroxy-3-octaprenylbenzoic acid. Its functional parent is benzoic acid . It is a conjugate acid of 4-hydroxy-3-octaprenylbenzoate . It is also related to or classified as monohydroxybenzoic acid .


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


The molecule <smiles>[C@@H]1(O)[C@@H](O)[C@@H]([C@H]([C@H]([C@H]1OP([O-])(=O)[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])O</smiles> <smiles>[C@@H]1(O)[C@@H](O)[C@@H]([C@H]([C@H]([C@H]1OP([O-])(=O)[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])O</smiles> is the hexaanion of 1D-myo-inositol 1,2,3-trisphosphate arising from global deprotonation of the phosphate OH groups. Major species at pH 7.3. It is also related to or classified as inositol phosphate oxoanion .


The molecule <smiles>COCC(=O)N1[C@H]([C@H]([C@@H]1CO)C2=CC=CC=C2)CNC(=O)C3=CC=CC=N3</smiles> <smiles>COCC(=O)N1[C@H]([C@H]([C@@H]1CO)C2=CC=CC=C2)CNC(=O)C3=CC=CC=N3</smiles> is N-[[(2R,3R,4R)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-2-azetidinyl]methyl]-2-pyridinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C/C(=C/C=C/C1=CC(=C(C=C1)Cl)OC)/C(=C\\OC)/C(=O)OC</smiles> is an enoate ester that is the methyl ester of (2E,3Z,5E)-6-(4-chloro-3-methoxyphenyl)-2-(methoxymethylene)-3-methylhexa-3,5-dienoic acid. It has a role as a fungal metabolite, a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agent. It is an enoate ester, an enol ether, a monomethoxybenzene, a member of monochlorobenzenes and a methoxyacrylate strobilurin antifungal agent.


The molecule <smiles>[H]S(=O)C[C@H](N)C(O)=O</smiles> <smiles>[H]S(=O)C[C@H](N)C(O)=O</smiles> is A cysteine derivative consiting of L-cysteine carrying an S-oxy-substituent. It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-cysteine derivative .


The molecule <smiles>CC1([C@H]2CC[C@@]1(C(=O)C2)CS(=O)(=O)O)C</smiles> is the R enantiomer of camphorsulfonic acid. It is a conjugate acid of a (R)-camphorsulfonate. It is an enantiomer of a (S)-camphorsulfonic acid.


The molecule <smiles>CC(=O)OS(O)(=O)=O</smiles> <smiles>CC(=O)OS(O)(=O)=O</smiles> is an acyl sulfate where the acyl group is specified as acetyl. Its functional parent is sulfonic acid . It is also related to or classified as acyl sulfate .


The molecule <smiles>[C@@H]1(OP(=O)([O-])[O-])[C@@H](O)[C@@H]([C@H]([C@H]([C@H]1OP([O-])(=O)[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])O</smiles> <smiles>[C@@H]1(OP(=O)([O-])[O-])[C@@H](O)[C@@H]([C@H]([C@H]([C@H]1OP([O-])(=O)[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])O</smiles> is octaanion of 1D-myo-inositol 1,2,3,6-tetrakisphosphate arising from global deprotonation of the phosphate OH groups. Major species at pH 7.3. It is also related to or classified as inositol phosphate oxoanion .


The molecule <smiles>CC1=C(C(=C(C(=C1F)F)COC(=O)[C@@H]2[C@@H](C2(C)C)/C=C(/C(F)(F)F)\\Cl)F)F</smiles> is a 2,3,5,6-tetrafluoro-4-methylbenzyl 3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate in which both of the stereocentres have R configuration. It is an enantiomer of a (Z)-(1S)-cis-tefluthrin.


The molecule <smiles>CCCCCSCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCSCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (pentylsulfanyl)acetic acid. Its functional parent is octanoyl-CoA . Its functional parent is 2-(pentylsulfanyl)acetic acid . It is also related to or classified as medium-chain fatty acyl-CoA .


The molecule <smiles>CC(=CCN=C1C2=C(N=CN2)N(C=N1)CC[C@@H](C(=O)O)N)C</smiles> is a 6-isopentenylaminopurine having a 3-amino-3-carboxypropyl group attached at the 3-position. It is a non-proteinogenic L-alpha-amino acid and a 6-isopentenylaminopurine. It derives from a butyric acid. It is a conjugate acid of a discadenine(1-). It is a tautomer of a discadenine zwitterion.


The molecule <smiles>CCCCC/C=C\\C[C@@H]1[C@@H](O1)C/C=C\\C/C=C\\CCCC(=O)[O-]</smiles> is an 11,12-EET(1-) that is the conjugate base of (11S,12R)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (11S,12R)-EET. It is an enantiomer of an (11R,12S)-EET(1-).


The molecule <smiles>CNC1=CC=C(C=C1)C(=O)OC1=C(C=C(C(ON=[N+]([O-])N(C)C)=C1)[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>CNC1=CC=C(C=C1)C(=O)OC1=C(C=C(C(ON=[N+]([O-])N(C)C)=C1)[N+]([O-])=O)[N+]([O-])=O</smiles> is A C-nitro compound that is benzene substituted by [4-(methylamino)benzoyl]oxy, nitro, nitro, and (3,3-dimethyl-2-oxido-2lambda(5)-triaz-1-en-1-yl)oxy groups at positions 1, 2, 4, and 5, respectively. It is an anti-cancer compound that is designed to release NO upon activation by glutathione. It has the role of antineoplastic agent . It has the role of prodrug . It has the role of apoptosis inducer . It is also related to or classified as zwitterion  .     It is also related to or classified as triazene derivative  . It is also related to or classified as C-nitro compound , benzoate ester , azoxy compound , secondary amino compound .


The molecule <smiles>C1=C(C=C(C=C1N)O)C(=O)O</smiles> is a monohydroxybenzoic acid that is 3-hydroxybenzoic acid carrying an additional amino substitutent at position 4. It is an aminobenzoic acid and a monohydroxybenzoic acid. It is a conjugate acid of a 3-amino-5-hydroxybenzoate.


The molecule <smiles>CC(C)C(C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is a fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxyisovaleryl-CoA; major species at pH 7.3. It is a fatty acyl-CoA(4-) and a 2-hydroxy-3-methylacyl-CoA(4-). It derives from an isovaleryl-CoA(4-). It is a conjugate base of a 2-hydroxyisovaleryl-CoA.


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)CC4=CC=C(C=C4)OC</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> is 4-chloro-N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=CC(OC2=CC=CC=C2NC(=O)CNC(=O)C2=CC=CC3=CC=CC=C23)=CC=C1</smiles> <smiles>COC1=CC(OC2=CC=CC=C2NC(=O)CNC(=O)C2=CC=CC3=CC=CC=C23)=CC=C1</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of N-(naphthalen-1-ylcarbonyl)glycine with the amino group of 2-(3-methoxyphenoxy)aniline. It is a first-in-class small molecule inhibitor of PCNA, a protein essential for DNA replication and repair within tumours. It has the role of PCNA inhibitor . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It is also related to or classified as secondary carboxamide  . It is also related to or classified as monomethoxybenzene , diether , naphthalenecarboxamide , aromatic ether .


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)CC1(O)CCCCC1</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)CC1(O)CCCCC1</smiles> is tetraanion of (1-hydroxycyclohexyl)acetyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>C1=C([C@H]([C@@H]([C@H]([C@H]1N[C@H]2[C@@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O)CO</smiles> is an amino cyclitol that is (1S,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol in which one of the hydrogens attached to the nitrogen is replaced by a (1R,2S,3R,4R,5S,6S)-2,3,4,6-tetrahydroxy-5-(hydroxymethyl)cyclohexyl group. It is an amino cyclitol and a secondary amino compound. It is a conjugate acid of a validoxylamine B(1+).


The molecule <smiles>C=1C=CC=C2C3=CC=C4C=CC=C(C4=C3C=CC21)O</smiles> <smiles>C=1C=CC=C2C3=CC=C4C=CC=C(C4=C3C=CC21)O</smiles> is A hydroxychrysene that is chrysene in which the hydrogen at position 4 has been replaced by a hydroxy group. It is a metabolite of the polycyclic aromatic hydrocarbon chrysene. It has the role of xenobiotic metabolite . It is also related to or classified as hydroxychrysene .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCCCC[C@H]([C@H](C)CCCCCCCCCCCCCCCCCC)OC)O)C(=O)O</smiles> is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and methoxy functions attached at position 3.


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


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)CC4=CC=C(C=C4)F</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)CC4=CC=C(C=C4)F</smiles> is LSM-37367. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@]1([C@@H](C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)[C@H]([C@]3(C)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O.[Fe]</smiles> is a heme. It has a role as an Escherichia coli metabolite and a cofactor. It is a conjugate acid of a siroheme(8-).


The molecule <smiles>C[C@@H]1CCN2C=C(COC[C@H](NC1=O)C3=CC=CC=C3)N=N2</smiles> <smiles>C[C@@H]1CCN2C=C(COC[C@H](NC1=O)C3=CC=CC=C3)N=N2</smiles> is (4R,7R)-4-methyl-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1CCCN1</smiles> <smiles>O=C1CCCN1</smiles> is the simplest member of the class of pyrrolidin-2-ones, consisting of pyrrolidine in which the hydrogens at position 2 are replaced by an oxo group. The lactam arising by the formal intramolecular condensation of the amino and carboxy groups of gamma-aminobutyric acid (GABA). It has the role of metabolite . It has the role of polar solvent . It is also related to or classified as pyrrolidin-2-ones  .


The molecule <smiles>[H]C12N(C)C([H])(CC1)C(C(=O)NCCCCCC(=O)O)C(NC(=O)C=3C=CC=CC3)C2</smiles> <smiles>[H]C12N(C)C([H])(CC1)C(C(=O)NCCCCCC(=O)O)C(NC(=O)C=3C=CC=CC3)C2</smiles> is an azabicycloalkane that is cocaine in which the methoxycarbonyl group at position 2R is replaced by a 6-aminocarbonylhexanoic acid group and the benzoyloxy group at position 3S is replaced by a benzoylamino group. It is a cocaine analog that is used as a hapten for the development of an anti-cocaine vaccine. It has the role of hapten . It is also related to or classified as secondary carboxamide  . It is also related to or classified as benzamides , monocarboxylic acid , azabicycloalkane , tertiary amino compound .


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


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCCOCC([C@@H]1[C@@H](C(CO1)OCCO)OCCO)OCCO</smiles> is a polymer composed of PEG-ylated sorbitan, where the total number of poly(ethylene glycol) units is 20 (w + x + y + z = 20) and a single terminal is capped by a stearate group. It has a role as a nonionic surfactant.


The molecule <smiles>COC(=O)C1=C(\N=N\N2CC3C[C@H](C2)C2=CC=CC(=O)N2C3)C2=C(N1)C=CC=C2</smiles> <smiles>COC(=O)C1=C(\N=N\N2CC3C[C@H](C2)C2=CC=CC(=O)N2C3)C2=C(N1)C=CC=C2</smiles> is an indolyl carboxylate ester that is 1H-indole substituted by methoxycarbonyl and (E)-(8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl)diazenyl groups at positions 2 and 3, respectively. It targets the enoyl reductase domain of fungal fatty acid synthase, exhibits broad-spectrum antifungal activity, is bioactive against the filamentous mold, Aspergillus fumigatus and has minimal mammalian cytotoxicity. It has the role of antifungal agent . It has the role of EC 2.3.1.85 (fatty acid synthase) inhibitor . It is also related to or classified as methyl ester  .    It is also related to or classified as triazene derivative  . It is also related to or classified as bridged compound , indolyl carboxylate ester , tertiary amino compound , organic heterocyclic compound .


The molecule <smiles>C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O</smiles> is a cucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at positions 5 and 23. It is a cucurbitacin, a secondary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a hydride of a lanostane.


The molecule <smiles>Cc1ccc(C)c(OC[C@@H](O)CN2CCOCC2)c1</smiles> <smiles>Cc1ccc(C)c(OC[C@@H](O)CN2CCOCC2)c1</smiles> is (S)-1-(2,5-xylyloxy)-3-morpholinopropan-2-ol. Its functional parent is propan-2-ol . It is also related to or classified as morpholines .


The molecule <smiles>CC1=NC=CC2=C1NC1=C2C=CC(O)=C1</smiles> <smiles>CC1=NC=CC2=C1NC1=C2C=CC(O)=C1</smiles> is A 9H-beta-carboline carrying a methyl substituent at C-1 and a hydroxy group at C-7; major microspecies at pH 7.3. It has the role of autophagy inducer . It has the role of antifungal agent . It has the role of apoptosis inducer . Its functional parent is beta-carboline . It is also related to or classified as indole alkaloid , harmala alkaloid .


The molecule <smiles>O=C1OCC(C(=O)OC[C@@]2(O)[C@H]3C(=O)OCC(=C[C@@H]3[C@@H](C(C)C)CC2)C(=O)O)=C[C@H]4[C@H]1[C@@](O)(CC[C@@H]4C(C)C)COC(=O)/C(=C/[C@H]5C=6C(=O)OCC6CC[C@@H]5C(C)C)/CO</smiles> <smiles>O=C1OCC(C(=O)OC[C@@]2(O)[C@H]3C(=O)OCC(=C[C@@H]3[C@@H](C(C)C)CC2)C(=O)O)=C[C@H]4[C@H]1[C@@](O)(CC[C@@H]4C(C)C)COC(=O)/C(=C/[C@H]5C=6C(=O)OCC6CC[C@@H]5C(C)C)/CO</smiles> is Trivirensol B. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)NCCO)OO2)O</smiles> is an N-acylethanolamine compound formed by a condensation of prostaglandin H2 and ethanolamine. It is a N-acylethanolamine and a prostaglandins H. It derives from a prostaglandin H2.


The molecule <smiles>[CH+]1C2CC34C(C1(OC2(CC3)C)C)CCC4C</smiles> <smiles>[CH+]1C2CC34C(C1(OC2(CC3)C)C)CCC4C</smiles> is an organic cation obtained by abstraction of a hydride from position 7 of 2,6,9-trimethyl-13-oxatetracyclo[6.3.1.1(6,9).0(1,5)]tridecane. Its functional parent is 2,6,9-trimethyl-13-oxatetracyclo[6.3.1.1(6,9).0(1,5)]tridecane . It is also related to or classified as organic cation .


The molecule <smiles>CC(C)C[C@@H](C(=O)NC1=CC2=CC=CC=C2C=C1)NC(=O)C3=CC=CC=C3</smiles> is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of N-benzoyl-L-leucine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a L-phenylalanine derivative.


The molecule <smiles>O=P(c1ccccc1)(c1ccccc1)c1ccccc1</smiles> <smiles>O=P(c1ccccc1)(c1ccccc1)c1ccccc1</smiles> is A phosphine oxide in which the substituents on phosphorus are three phenyl groups. It is also related to or classified as phosphine oxide  .


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)[O-])O)O)O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of 11-epi-prostaglandin F2alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of an 11-epi-prostaglandin F2alpha.


The molecule <smiles>O(C1=CC=C(C(C)(C)C)C=C1)C(=O)C2=C(ON=C2C)C</smiles> <smiles>O(C1=CC=C(C(C)(C)C)C=C1)C(=O)C2=C(ON=C2C)C</smiles> is 4-(tert-butyl)phenyl 3,5-dimethylisoxazole-4-carboxylate. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>O=C([O-])[C@@H]([NH3+])C[C@@H](CNC(=[NH2+])N)O</smiles> <smiles>O=C([O-])[C@@H]([NH3+])C[C@@H](CNC(=[NH2+])N)O</smiles> is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of (4S)-4-hydroxy-L-arginine; major microspecies at pH 7.3. It is also related to or classified as gamma-hydroxy-L-arginine  .


The molecule <smiles>OC(=O)CC1(O)CCCCC1</smiles> <smiles>OC(=O)CC1(O)CCCCC1</smiles> is A 3-hydroxy monocarboxylic acid consisting of cyclohexane carrying carboxymethyl and hydroxy substituents both at the 1-position. Its functional parent is acetic acid . It is also related to or classified as 3-hydroxy monocarboxylic acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of stearic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from an octadecanoic acid. It is a conjugate acid of a stearoyl-CoA(4-).


The molecule <smiles>O=C1CCC(=O)O1</smiles> <smiles>O=C1CCC(=O)O1</smiles> is succinic anhydride. Its functional parent is succinic acid . It is also related to or classified as cyclic dicarboxylic anhydride , tetrahydrofurandione .


The molecule <smiles>c1ccc2cnncc2c1</smiles> <smiles>c1ccc2cnncc2c1</smiles> is an azaarene that is the 2,3-diaza analogue of naphthalene. The parent of the class of phthalazines. It is also related to or classified as mancude organic heterobicyclic parent , phthalazines , azaarene , ortho-fused heteroarene .


The molecule <smiles>CC(C)CCC[C@@](C)([C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](CCC3=C)O)C)O</smiles> is a hydroxycalciol that consists of vitamin D3 (calciol) carrying an additional hydroxy group at position 20 with S-configuration. It has a role as a human metabolite. It is a hydroxycalciol, a diol and a member of D3 vitamins.


The molecule <smiles>CC(=O)C#C</smiles> <smiles>CC(=O)C#C</smiles> is butyn-2-one. Its functional parent is butan-2-one .  It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as methyl ketone .


The molecule <smiles>C(C[C@](CC([O-])=O)(O)C)=O</smiles> <smiles>C(C[C@](CC([O-])=O)(O)C)=O</smiles> is A hydroxy monocarboxylic acid anion corresponding to the conjugate base of (R)-mevaldic acid; major species at pH 7.3. It is also related to or classified as mevaldate  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)NC(=O)C)O)CO)CO)O)CO)CO)O)O</smiles> is a linear amino pentasaccharide consisting of the tetrasaccharide beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine having an alpha-N-acetylneuraminyl residue attached at the 3-position of the galactosyl residue at the non-reducing end. It is an amino pentasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)NC4CCCCC4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)NC4CCCCC4</smiles> is 3-cyclohexyl-1-[[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>Oc1ccc(\C=C/C(=O)OC(C(CC([O-])=O)C([O-])=O)C([O-])=O)cc1O</smiles> <smiles>Oc1ccc(\C=C/C(=O)OC(C(CC([O-])=O)C([O-])=O)C([O-])=O)cc1O</smiles> is tricarboxylate anion of 2-caffeoylisocitric acid; major species at pH 7.3. It is also related to or classified as tricarboxylic acid trianion .


The molecule <smiles>[H]C(C)=C(C)CCC([H])=C(C)CCC=C(C)C</smiles> <smiles>[H]C(C)=C(C)CCC([H])=C(C)CCC=C(C)C</smiles> is 2,6,10-trimethyldodeca-2,6,10-triene. It is also related to or classified as alkatriene  . It is also related to or classified as sesquiterpene  .


The molecule <smiles>CC(C)CCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-isopentadec-2-enoic acid. It is a methyl-branched fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of an (E)-isopentadec-2-enoyl-CoA(4-).


The molecule <smiles>OC(=O)C1=NC2=CC=CC=C2C2=C1C1=C(N2)C(I)=CC=C1</smiles> <smiles>OC(=O)C1=NC2=CC=CC=C2C2=C1C1=C(N2)C(I)=CC=C1</smiles> is an indoloquinoline that is 11H-indolo[3,2-c]quinoline substituted by carboxy and iodo groups at positions 6 and 10, respectively. It is a potent inhibitor of DYRK1A (IC50 = 6 nM). It has the role of EC 2.7.12.1 (dual-specificity kinase) inhibitor .   It is also related to or classified as organoiodine compound  . It is also related to or classified as indoloquinoline , monocarboxylic acid .


The molecule <smiles>CCC1=CC=C(C=C1)C(=O)C(C)CN2CCCCC2</smiles> is an aromatic ketone that is N-propylpiperidine in which a hydrogen at positon 2 of the propyl group is replaced by a p-ethylbenzoyl group. It is a member of piperidines and an aromatic ketone.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)O</smiles> is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of hexadecanoic acid (palmitic acid) with the amino group of (2S)-hydroxyglycine. It derives from a hexadecanoic acid. It is a conjugate acid of a N-hexadecanoyl-(2S)-hydroxyglycinate.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)[O-]</smiles> is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-icosanoyltaurine; major species at pH 7.3. It is a conjugate base of a N-icosanoyltaurine.


The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=C(C=CC(=C4)F)F</smiles> <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=C(C=CC(=C4)F)F</smiles> is (6S,7R,8S)-N-(2,5-difluorophenyl)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O=C1NC(NC2=CC=CC=C2)=N\C1=C/C1=CC2=C(OCO2)C=C1</smiles> <smiles>O=C1NC(NC2=CC=CC=C2)=N\C1=C/C1=CC2=C(OCO2)C=C1</smiles> is A member of the class of benzodioxoles that is 1,3-benzodioxole substituted by a (2-anilino-5-oxo-1,5-dihydro-4H-imidazol-4-ylidene)methyl group at position 5. It is an inhibitor of DYRK1A, DYRK2, CLK1, and CLK3 (IC50s = 0.04, 0.035, 0.015, and 4.5 muM, respectively). It has the role of autophagy inducer . It has the role of EC 2.7.12.1 (dual-specificity kinase) inhibitor . It has the role of neuroprotective agent . It has the role of nootropic agent . It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor . It is also related to or classified as imidazolone , benzodioxoles , substituted aniline .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA.


The molecule <smiles>CC[C@H](N)C([O-])=O</smiles> <smiles>CC[C@H](N)C([O-])=O</smiles> is L-2-aminobutyrate. Its functional parent is butyrate . It is also related to or classified as L-alpha-amino acid anion  .


The molecule <smiles>O=s1cccc1</smiles> <smiles>O=s1cccc1</smiles> is A cyclic heterone that is thiophene carrying an oxo group at position 1. Its functional parent is thiophene . It is also related to or classified as cyclic heterone .


The molecule <smiles>CC1=C(C(=CC2=CC3=C(C(=C12)[O-])C(=O)C4=C(C3)C=C(C=C4O)O)O)C(=O)O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of tetracenomycin F1, obtained by deprotonation of the carboxy group. It is a conjugate base of a tetracenomycin F1.


The molecule <smiles>CC(=O)C(N[C@@H](CCC([O-])=O)C(=O)[O-])=O</smiles> <smiles>CC(=O)C(N[C@@H](CCC([O-])=O)C(=O)[O-])=O</smiles> is major microspecies at pH 7.3.  It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as N-acyl-L-glutamic acid .


The molecule <smiles>C[C@H](O)[C@H](C)C(O)=O</smiles> <smiles>C[C@H](O)[C@H](C)C(O)=O</smiles> is A 2-methyl-3-hydroxybutyric acid that has (2S,3S)-configuration. It is a conjugate acid of (2S,3S)-3-hydroxy-2-methylbutanoate . It is also related to or classified as 3-hydroxy-2-methylbutanoic acid  .


The molecule <smiles>C(C(=O)C(=O)O)C(=O)O</smiles> is an oxodicarboxylic acid that is succinic acid bearing a single oxo group. It has a role as a metabolite. It is an oxo dicarboxylic acid and a C4-dicarboxylic acid. It derives from a succinic acid. It is a conjugate acid of an oxaloacetate(2-).


The molecule <smiles>CC(C)(C)C12C3(C(C)(C)C)C1(C(C)(C)C)C23C(C)(C)C</smiles> <smiles>CC(C)(C)C12C3(C(C)(C)C)C1(C(C)(C)C)C23C(C)(C)C</smiles> is A polycyclic alkane that is tetrahedrane in which each of the hydrogens is substituted by a tert-butyl group. It is also related to or classified as polycyclic alkane  .


The molecule <smiles>CC(C)NC(=O)N1[C@H]([C@@H]([C@H]1CO)C2=CC=CC=C2)CN(C(C)C)C(=O)COC</smiles> <smiles>CC(C)NC(=O)N1[C@H]([C@@H]([C@H]1CO)C2=CC=CC=C2)CN(C(C)C)C(=O)COC</smiles> is (2S,3S,4R)-2-(hydroxymethyl)-4-[[(2-methoxy-1-oxoethyl)-propan-2-ylamino]methyl]-3-phenyl-N-propan-2-yl-1-azetidinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCSCC(O)=O</smiles> <smiles>CCCCCSCC(O)=O</smiles> is A C7 sulfur-containing carboxylic acid. Its functional parent is octanoic acid .  It is also related to or classified as carboxylic acid  . It is also related to or classified as sulfur-containing carboxylic acid .


The molecule <smiles>CCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an octadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-octadecenoic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a trans-2-enoyl-CoA, an 11,12-saturated fatty acyl-CoA and an octadecenoyl-CoA. It derives from a trans-octadec-2-enoic acid. It is a conjugate acid of a trans-2-octadecenoyl-CoA(4-).


The molecule <smiles>C=C(C(N[C@@H](CCC([O-])=O)C(=O)[O-])=O)O[C@H]1C=CC=C([C@@H]1O)C([O-])=O</smiles> <smiles>C=C(C(N[C@@H](CCC([O-])=O)C(=O)[O-])=O)O[C@H]1C=CC=C([C@@H]1O)C([O-])=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as N-acyl-L-glutamic acid , tricarboxylic acid trianion .


The molecule <smiles>CC1=CC(=O)N(C(=C1)C2CCCCC2)[O-].C(CO)[NH3+]</smiles> is the ethanolamine salt of ciclopirox. A broad spectrum antigfungal agent, it also exhibits antibacterial activity against many Gram-positive and Gram-negative bacteria, and has anti-inflammatory properties. It is used a a topical treatment of fungal skin and nail infections. It has a role as an antibacterial agent and an antiseborrheic. It is an organoammonium salt and a hydroxypyridone antifungal drug. It contains a ciclopirox and an ethanolaminium(1+).


The molecule <smiles>[C@H]([C@H]([C@@H]([C@H](/C=C/CCCCCC[C@@H](CCCCCC)O)O)O)O)(C(=O)[O-])NC(=O)C</smiles> <smiles>[C@H]([C@H]([C@@H]([C@H](/C=C/CCCCCC[C@@H](CCCCCC)O)O)O)O)(C(=O)[O-])NC(=O)C</smiles> is major microspecies at pH 7.3. It is also related to or classified as long-chain fatty acid anion  .


The molecule <smiles>O[C@H]1[C@@H](C[C@@H]([C@H]([C@@H]1O)O[C@H]2O[C@@H](C(C[C@H]2N)=O)CO)N)N</smiles> <smiles>O[C@H]1[C@@H](C[C@@H]([C@H]([C@@H]1O)O[C@H]2O[C@@H](C(C[C@H]2N)=O)CO)N)N</smiles> is an aminoglycoside that is 4alpha,6alpha-diaminocyclohexane-1beta,2alpha,3beta-triol in which the pro-R hydroxy group has been converted into its 2-amino-2,3-dideoxy-alpha-D-erythro-hexopyranosid-4-ulose derivative. It has the role of bacterial xenobiotic metabolite . Its functional parent is 2-deoxystreptamine . It is also related to or classified as triamine  . It is also related to or classified as aminoglycoside , primary amino compound .


The molecule <smiles>CN1C(=O)C2(N(C(=O)C1(SS2)CC3=CN(C4=CC=CC=C43)C56CC78C(=O)N(C(C(=O)N7C5NC9=CC=CC=C69)(SS8)CO)C)C)CO</smiles> is an organic heteropentacyclic compound of the class of epipolythiodioxopiperazine. Isolated from Chaetomium globosum and Farrowia seminuda, it exhibits immunosuppressive activity. It has a role as an immunosuppressive agent and a Chaetomium metabolite. It is a member of indoles, an organic disulfide and an organic heteropentacyclic compound.


The molecule <smiles>[O-]C(=O)C[C@@H]1OC(=O)C=C1</smiles> <smiles>[O-]C(=O)C[C@@H]1OC(=O)C=C1</smiles> is conjugate base of (S)-5-oxo-2,5-dihydro-2-furylacetic acid. It is also related to or classified as 6-oxo monocarboxylic acid anion .


The molecule <smiles>C1(C(C(=CC(=C1)C[C@@H](C([O-])=O)[NH3+])SC[C@@H](C([O-])=O)[NH3+])=O)=O</smiles> <smiles>C1(C(C(=CC(=C1)C[C@@H](C([O-])=O)[NH3+])SC[C@@H](C([O-])=O)[NH3+])=O)=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as 1,2-benzoquinones  . It is also related to or classified as zwitterion  .


The molecule <smiles>CCCCCCCCCC([O-])=O</smiles> <smiles>CCCCCCCCCC([O-])=O</smiles> is A fatty acid anion 10:0 that is the conjugate base of decanoic acid. It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It has the role of human metabolite . It is also related to or classified as omega-methyl-medium-chain fatty acid anion  .  It is also related to or classified as fatty acid anion 10:0  . It is also related to or classified as medium-chain fatty acid anion  . It is also related to or classified as straight-chain saturated fatty acid anion .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine O-42:4 in which the alkyl and acyl group specified at positions 1 and 2 are icosyl and (7Z,10Z,13Z,16Z)-docosatetraenoyl respectively. It is a phosphatidylcholine O-42:4, a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine and a PC(O-20:0/22:4). It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid.


The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)COC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)COC(=O)CCCCCCCCCCCCCCC</smiles> is A phosphatidylcholine 34:2 in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z,12Z-octadecadienoyl (linoleoyl) respectively. It is also related to or classified as 1-acyl-2-linoleoyl-sn-glycero-3-phosphocholine betaine  . It is also related to or classified as phosphatidylcholine 34:2  .


The molecule <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C=3C(C4=CC=C(O)C=C4)=CC(OC3C=C(OC)C2)=O)CO</smiles> <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C=3C(C4=CC=C(O)C=C4)=CC(OC3C=C(OC)C2)=O)CO</smiles> is 5,4'-Dihydroxy-7-methoxy-4-phenylcoumarin 5-O-galactoside.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>CC(=O)OC(C)=O</smiles> <smiles>CC(=O)OC(C)=O</smiles> is an acyclic carboxylic anhydride derived from acetic acid. It has the role of metabolite . It has the role of reagent . It is also related to or classified as acyclic carboxylic anhydride .


The molecule <smiles>C12=C(C(=C(C(O1)=O)NC(C=3C=C(C(=CC3)O)CC=C(C)C)=O)O)C=CC(=C2Cl)O[C@H]4[C@@H]([C@@H]([C@@H](OC)C(O4)(C)C)OC(=O)C=5NC=CC5)O</smiles> <smiles>C12=C(C(=C(C(O1)=O)NC(C=3C=C(C(=CC3)O)CC=C(C)C)=O)O)C=CC(=C2Cl)O[C@H]4[C@@H]([C@@H]([C@@H](OC)C(O4)(C)C)OC(=O)C=5NC=CC5)O</smiles> is A hydroxycoumarin antibiotic with formula C34H35ClN2O11, that is produced by Streptomyces roseochromogenes. It has the role of antimicrobial agent . It has the role of bacterial metabolite .  It is also related to or classified as ether  .  It is also related to or classified as phenols  . It is also related to or classified as hexoside  . It is also related to or classified as organochlorine compound  . It is also related to or classified as benzamides , pyrroles , hydroxycoumarin , monosaccharide derivative .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a straight-chain saturated fatty acid that is octacosane in which one of the terminal methyl groups has been oxidised to the corresponding carboxy group. It has a role as a plant metabolite. It is a straight-chain saturated fatty acid and an ultra-long-chain fatty acid. It is a conjugate acid of an octacosanoate.


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


The molecule <smiles>C1(=C(C(=CC(=C1)C[C@@H](C([O-])=O)[NH3+])SC[C@@H](C([O-])=O)[NH3+])O)O</smiles> <smiles>C1(=C(C(=CC(=C1)C[C@@H](C([O-])=O)[NH3+])SC[C@@H](C([O-])=O)[NH3+])O)O</smiles> is major microspecies at pH 7.3. It is also related to or classified as zwitterion  .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC2=CC=3OC(=O)C=C(C3C=C2)C)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC2=CC=3OC(=O)C=C(C3C=C2)C)CO</smiles> is 4-Methylumbelliferyl-alpha-D-glucopyranoside.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)N[C@@H](CO)C(=O)[O-]</smiles> is a N-(fatty acyl)-L-serine(1-) that is the conjugate base of N-arachidonoyl-L-serine, resulting from the derotonation of the carboxy group. Major species at pH 7.3. It derives from an arachidonate. It is a conjugate base of a N-arachidonoyl-L-serine.


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@@H]5O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)NC(=O)C)CO)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)O)O)CO)O)O</smiles> is a branched amino heptasaccharide consisting of a chain of four alpha-sialyl residues, a beta-D-galactosyl residue and a beta-D-glucose residue linked sequentially (2->8), (2->8), (2->8), (2->3) and (1->4), to the galactosyl residue of which is also linked (1->4) an N-acetyl-beta-D-galactosaminyl residue. It has a role as an epitope. It is an amino heptasaccharide and a galactosamine oligosaccharide.


The molecule <smiles>CCCCCN</smiles> <smiles>CCCCCN</smiles> is A primary aliphatic amine that is n-pentane in which a hydrogen of one of the methyl groups is replaced by an amino group. A water-soluble liquid with boiling point 104degreeC, it is a strong irritant. It is also related to or classified as primary aliphatic amine  .


The molecule <smiles>CCC(=O)N1[C@H]([C@@H]([C@H]1CO)C2=CC=CC=C2)CN(C)C(=O)CN3CCOCC3</smiles> <smiles>CCC(=O)N1[C@H]([C@@H]([C@H]1CO)C2=CC=CC=C2)CN(C)C(=O)CN3CCOCC3</smiles> is N-[[(2R,3S,4S)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]-N-methyl-2-(4-morpholinyl)acetamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCN1C(=C(C=N1)C(=O)C2=C(C(=C(C=C2)S(=O)(=O)C)OCCOC)C)O[C@H](C)OC(=O)OC</smiles> is a 1-({1-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzoyl]-1H-pyrazol-5-yl}oxy)ethyl methyl carbonate that has S-configuration. It has a role as a proherbicide. It is an enantiomer of a (R)-tolpyralate.


The molecule <smiles>Nc1ccn([C@@H]2O[C@H](COP(O)(=O)O[C@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H]2O)c(=O)n1</smiles> <smiles>Nc1ccn([C@@H]2O[C@H](COP(O)(=O)O[C@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H]2O)c(=O)n1</smiles> is A CMP-sugar having 3-deoxy-beta-D-manno-octulosonic acid as the sugar component. It is a conjugate acid of CMP-3-deoxy-beta-D-manno-octulosonate(2-) . It is also related to or classified as CMP-sugar  .


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


The molecule <smiles>CCCCC[NH3+]</smiles> <smiles>CCCCC[NH3+]</smiles> is an alkylaminium that is the conjugate acid of pentan-1-amine resulting from the protonation of the primary amino group; Major species at pH 7.3. It is a conjugate acid of pentan-1-amine . It is also related to or classified as alkylaminium  .


The molecule <smiles>[13C](=O)=O</smiles> is a (13)C-modified compound that is carbon dioxide in which the carbon is present as its (13)C isotope. It has a role as a diagnostic agent. It is a (13)C-modified compound, a one-carbon compound, a carbon oxide and a gas molecular entity.


The molecule <smiles>COC(=O)OC</smiles> <smiles>COC(=O)OC</smiles> is A carbonate ester that is carbonic acid in which both hydrogens are replaced by methyl groups. A flammable, colourless liquid (m.p. 2-4degreeC, b.p. 90degreeC) with a characterstic ester-like odour, it is used as a 'green' methylating agent and as a solvent. It has the role of reagent . It has the role of solvent . It is also related to or classified as carbonate ester .


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CC/C=C(\\C)/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a multi-methyl-branched fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (E)-2,3-didehydropristanoyl-CoA; major species at pH 7.3 It is a conjugate base of an (E)-2,3-didehydropristanoyl-CoA.


The molecule <smiles>CC(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C/C([O-])=O</smiles> <smiles>CC(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C/C([O-])=O</smiles> is A 2-trans-abscisate obtained by removal of a proton from the carboxy group of (S)-2-trans-abscisic acid. It is also related to or classified as 2-trans-abscisate  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)[C@H](CO)[NH3+]</smiles> is a cationic sphingoid that is the conjugate acid of C20 3-dehydrosphinganine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a C20 3-dehydrosphinganine.


The molecule <smiles>CC(=O)C1CCCCC1</smiles> <smiles>CC(=O)C1CCCCC1</smiles> is A methyl ketone that is cyclohexane substituted by an acetyl group at position 1. It is also related to or classified as methyl ketone .


The molecule <smiles>C1=C(C=C(OC1=O)CCCCCCCCCCCCCCCO)O</smiles> is a 6-alkyl-4-hydroxy-2H-pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 15-hydroxypentadecyl group. It is a primary alcohol and a 6-alkyl-4-hydroxy-2H-pyran-2-one.


The molecule <smiles>CC1(C)CC2(C)CCC1C2</smiles> <smiles>CC1(C)CC2(C)CCC1C2</smiles> is A  monoterpene that is bicyclo[2.2.1]heptane substituted by methy groups at positions 1, 3 and 3. It is also related to or classified as monoterpene  . It is also related to or classified as terpenoid fundamental parent , carbobicyclic compound .


The molecule <smiles>CC(C)[C@H](C(=O)[O-])N</smiles> is the D-enantiomer of valinate. It has a role as a plant metabolite. It is a conjugate base of a D-valine. It is an enantiomer of a L-valinate.


The molecule <smiles>C1CC1CC(=O)N2[C@@H]([C@H](C23CN(C3)CC4=CC=CC=C4F)C5=CC=CC=C5)CO</smiles> <smiles>C1CC1CC(=O)N2[C@@H]([C@H](C23CN(C3)CC4=CC=CC=C4F)C5=CC=CC=C5)CO</smiles> is 2-cyclopropyl-1-[(2S,3R)-6-[(2-fluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC1CC(C)CC(=O)C1</smiles> <smiles>CC1CC(C)CC(=O)C1</smiles> is A member of the class of cyclohexanones that is cyclohexanone substituted by methyl groups at positions 3 and 5. It is also related to or classified as cyclohexanones .


The molecule <smiles>C([C@@H](CC1=CC=CC=C1)[N+](C)(C)C)([O-])=O</smiles> <smiles>C([C@@H](CC1=CC=CC=C1)[N+](C)(C)C)([O-])=O</smiles> is A D-phenylalanine derivative obtained by trimethylation of the amino function of D-phenylalanine.  It is also related to or classified as phenylalanine betaine  . It is also related to or classified as D-phenylalanine derivative .


The molecule <smiles>CC(CCC(C)OS(=O)(=O)C)OS(=O)(=O)C</smiles> is a methanesulfonate ester that is hexane-2,5-diol in which the hydrogens of the hydroxy groups are replaced by methanesulfonyl groups. It has a role as a mutagen and an alkylating agent.


The molecule <smiles>CC(C)(C)C1=CC(=CC=C1)OC(=S)N(C)C2=NC(=CC=C2)OC</smiles> is a monothiocarbamic ester that is carbamic acid in which the oxygen of the oxo group is replaced by sulfur, the hydrogens attached to the nitrogen are replaced by methyl and 6-methoxypyridin-2-yl groups, and the hydrogen of the hydroxy group is replaced by a p-tert-butylphenyl group. It has fungicidal and herbicidal activity and is used in paddy rice and turf production. It has a role as a sterol biosynthesis inhibitor, a herbicide and an antifungal agrochemical. It is a member of pyridines, an aromatic ether and a monothiocarbamic ester.


The molecule <smiles>C1=C(NC=N1)CC(=O)COP(=O)(O)O</smiles> is an oxoalkyl phosphate and a member of imidazoles. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 3-(imidazol-4-yl)-2-oxopropyl phosphate(2-).


The molecule <smiles>OC(CCC)C([NH3+])CCC</smiles> <smiles>OC(CCC)C([NH3+])CCC</smiles> is 5-hydroxyoctan-4-aminium. It is also related to or classified as secondary alcohol  . It is also related to or classified as primary ammonium ion  .


The molecule <smiles>C(C[Se])[C@@H](C(=O)O)N</smiles> is a selenoamino acid that is the selenium analogue of L-homocysteine. It has a role as a mammalian metabolite. It is a tautomer of a L-selenohomocysteine zwitterion.


The molecule <smiles>[H][C@]12CCC[C@H](C)[C@@]1(C)C[C@@H](CC2)C(C)C</smiles> <smiles>[H][C@]12CCC[C@H](C)[C@@]1(C)C[C@@H](CC2)C(C)C</smiles> is eremophilane. It is also related to or classified as sesquiterpene  . It is also related to or classified as terpenoid fundamental parent .


The molecule <smiles>[C@H]1([C@H]([C@H](CCN1)O)O)CO</smiles> <smiles>[C@H]1([C@H]([C@H](CCN1)O)O)CO</smiles> is A member of the class of hydroxypiperidines that is piperidine carrying a hydroxymethyl substituent at position 2 as well as two hydroxy substituents at positions 3 and 4 (the 2R,3R,4S-diastereomer). It has the role of EC 3.2.1.23 (beta-galactosidase) inhibitor . It has the role of EC 3.2.1.10 (oligo-1,6-glucosidase) inhibitor . It has the role of plant metabolite . It is also related to or classified as primary alcohol  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as triol , hydroxypiperidine , secondary amino compound , amino monosaccharide .


The molecule <smiles>C(C(CC1=CC=CC=C1)[N+](C)(C)C)([O-])=O</smiles> <smiles>C(C(CC1=CC=CC=C1)[N+](C)(C)C)([O-])=O</smiles> is an amino acid betaine derived from phenylalanine. It is also related to or classified as amino-acid betaine , phenylalanine derivative .


The molecule <smiles>[H][C@@]12CCC(C)C[C@]1([H])C(C)(C)CCCC2C</smiles> <smiles>[H][C@@]12CCC(C)C[C@]1([H])C(C)(C)CCCC2C</smiles> is himachalane. It is also related to or classified as sesquiterpene  . It is also related to or classified as terpenoid fundamental parent .


The molecule <smiles>[C@@H]([C@@H]([C@@H](/C=C(/C([C@H]([C@H]([C@@H](CCCC)C)O)C)=O)\C)OC)O)(C(N/C=C\C=1C=C(C(=CC1)O)Cl)=O)OC</smiles> <smiles>[C@@H]([C@@H]([C@@H](/C=C(/C([C@H]([C@H]([C@@H](CCCC)C)O)C)=O)\C)OC)O)(C(N/C=C\C=1C=C(C(=CC1)O)Cl)=O)OC</smiles> is A monocarboxylic acid amide with formula C27H40ClNO7, that is produced by Chondromyces crocatus and exhibits antibiotic properties. It has the role of antimicrobial agent . It has the role of bacterial metabolite . It is also related to or classified as diol  . It is also related to or classified as ether  . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as phenols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as enone  . It is also related to or classified as monochlorobenzenes .


The molecule <smiles>COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=CC(=C3)[C@@H]4CC(=O)C5=C(C=C(C=C5O4)O)O)CO)O</smiles> is a flavonolignan isolated from milk thistle, Silybum marianum, and has been shown to exhibit hepatoprotective activity. It has a role as a metabolite and a hepatoprotective agent. It is a flavonolignan, a benzodioxine, an aromatic ether and a polyphenol.


The molecule <smiles>CCC(C(CC)O)[NH3+]</smiles> <smiles>CCC(C(CC)O)[NH3+]</smiles> is 4-hydroxyhexan-3-aminium. It is also related to or classified as secondary alcohol  . It is also related to or classified as primary ammonium ion  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](OC([C@@H]4O)O)CO)O)COS(=O)(=O)O)CO)O)COS(=O)(=O)O)O)O</smiles> is an amino tetrasaccharide comprised of two N-acetylated glucosamine residues sulfated on O-6, of which one is at the non-reducing end, and two galactosyl residues, of which one is at the reducing end. It is an intermediate in the keratan sulfate degradation pathway. It has a role as a mouse metabolite.


The molecule <smiles>CCc1cc(-c2[nH]nc(C)c2-c2ccc3OCCOc3c2)c(O)cc1O</smiles> <smiles>CCc1cc(-c2[nH]nc(C)c2-c2ccc3OCCOc3c2)c(O)cc1O</smiles> is A member of the class of pyrazoles that is 1H-pyrazole carrying 1,4-benzodioxane-6-yl and 5-ethyl-2,4-dihydroxyphenyl substituents at positions 4 and 5 respectively. It has the role of antineoplastic agent . It has the role of Hsp90 inhibitor . It has the role of apoptosis inducer . It is also related to or classified as pyrazoles , resorcinols , benzodioxine .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@@H]3[C@H]([C@H]([C@H](O[C@@H]3O[C@H]4[C@@H]([C@H](OC([C@@H]4O)O[C@@H]5[C@@H]([C@H](O[C@@H](C5OP(=O)(O)O)[C@H](COC6[C@H]([C@H]([C@@H]([C@H](O6)[C@H](CO)O)O)O)O)O)O[C@@H]7[C@@H]([C@H](O[C@@H]([C@H]7OP(=O)(O)OP(=O)(O)OCCN)[C@H](CO)O)O[C@@H]8[C@@H](C[C@@](O[C@@H]8[C@@H](CO)O)(C(=O)O)O)O)O)O)CO[C@@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)CO)O)O)CO)O)O)CO)O)O</smiles> is a branched oligosaccharide derivative consisting of nine residues corresponding to the core region of Salmonella lipopolysaccharide molecules and used as a model compound in investigations on the conjugation of the O-antigen to the CRM197 carrier protein. (It should be noted that the site and degree of phosphorylation of the Hep(III) residue are uncertain, while for the PPEtN group the percentage substitution can vary according to the strain of origin and the growth conditions.)


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C=C2)C=3C(=O)C=4C(OC3)=CC=5OCOC5C4OC)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C=C2)C=3C(=O)C=4C(OC3)=CC=5OCOC5C4OC)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO</smiles> is Germanasim E. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>C1(C(CCCC1)O)[NH3+]</smiles> <smiles>C1(C(CCCC1)O)[NH3+]</smiles> is 2-aminocyclohexan-1-ol(1+).  It is also related to or classified as secondary alcohol  . It is also related to or classified as primary ammonium ion  . It is also related to or classified as cyclohexanols .


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C(=O)[O-])O</smiles> is an acyl-CoA oxoanion that is the pentaanion of oxalyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is a conjugate base of an oxalyl-CoA.


The molecule <smiles>[H][C@@]12CCCCC1C1CC[C@H]3CC[C@@]1(C3)C2</smiles> <smiles>[H][C@@]12CCCCC1C1CC[C@H]3CC[C@@]1(C3)C2</smiles> is gibbane. It is also related to or classified as sesquiterpene  . It is also related to or classified as terpenoid fundamental parent .


The molecule <smiles>S1C2=NC=NC(N3N=CC(=C3N)C(OCC)=O)=C2C=C1</smiles> <smiles>S1C2=NC=NC(N3N=CC(=C3N)C(OCC)=O)=C2C=C1</smiles> is ethyl 5-amino-1-thieno[2,3-d]pyrimidin-4-yl-1H-4-pyrazolecarboxylate. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>c1ccc2nccnc2c1</smiles> <smiles>c1ccc2nccnc2c1</smiles> is A naphthyridine in which the nitrogens are at positions 1 and 4. It is also related to or classified as naphthyridine  . It is also related to or classified as mancude organic heterobicyclic parent , ortho-fused heteroarene .


The molecule <smiles>CC(C)C1=CC(=CC(=C1O)C(C)C)O</smiles> is a hydroquinone that is propofol which is substituted by a hydroxy group at position 4. It is a metabolite of the short acting anaesthetic drug, propofol. It has a role as a drug metabolite. It derives from a propofol.


The molecule <smiles>C([C@H](CC1=CC=CC=C1)[N+](C)(C)C)([O-])=O</smiles> <smiles>C([C@H](CC1=CC=CC=C1)[N+](C)(C)C)([O-])=O</smiles> is an L-phenylalanine derivative obtained by trimethylation of the amino function of L-phenylalanine.  It is also related to or classified as phenylalanine betaine  . It is also related to or classified as L-phenylalanine derivative .


The molecule <smiles>OCC(CC(C)C)=O</smiles> <smiles>OCC(CC(C)C)=O</smiles> is 1-hydroxy-4-methylpentan-2-one. Its functional parent is pentan-2-one . It is also related to or classified as primary alpha-hydroxy ketone  .


The molecule <smiles>C1CCCN(CCC1)CCN=C(N)N</smiles> is a member of the class of guanidines in which one of the hydrogens of the amino group has been replaced by a 2-azocan-1-ylethyl group. It has a role as an antihypertensive agent, an adrenergic antagonist and a sympatholytic agent. It is a member of guanidines and a member of azocanes. It derives from a guanidine. It derives from a hydride of an azocane.


The molecule <smiles>CC1=CC2=C(C=C1NC)N(C3=NC(=NC(=O)C3=N2)[O-])C[C@@H]([C@@H]([C@@H](CO)O)O)O</smiles> is an organic anion that is the conjugate base of 8-demethyl-8-(methylamino)riboflavin, obtained by removal of the imide proton at position 3. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an 8-demethyl-8-(methylamino)riboflavin.


The molecule <smiles>C1(C2=C(N=C(N1)N)NCC([N+]2=C)CN)=O</smiles> <smiles>C1(C2=C(N=C(N1)N)NCC([N+]2=C)CN)=O</smiles> is an iminium ion with formula C8H13N6O, that is an intermediate in the biosynthesis of methanopterin by Methanocaldococcus jannaschii. It has the role of bacterial metabolite . It is also related to or classified as iminium ion .


The molecule <smiles>c1ccc2nnccc2c1</smiles> <smiles>c1ccc2nnccc2c1</smiles> is an azaarene that is the 1,2-diaza analogue of naphthalene. The parent of the class of cinnolines. It is also related to or classified as mancude organic heterobicyclic parent , cinnolines , azaarene , ortho-fused heteroarene .


The molecule <smiles>C12=C(N=C(C(N1)C)C(O)C)C(NC(=N2)N)=O</smiles> <smiles>C12=C(N=C(C(N1)C)C(O)C)C(NC(=N2)N)=O</smiles> is A dihydropterin that is 7,8-dihydropteridin-4-one substituted at positions 2, 6 and 7 by amino, 1-hydroxyethyl and methyl groups respectively. It has the role of bacterial metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as aromatic amine , dihydropterin .


The molecule <smiles>CC(=O)NCCCC(C(=O)O)N</smiles> is an ornithine derivative in which one of the amino hydrogens on the side-chain of ornithine has been replaced by an acetyl group. It is a tautomer of a N(5)-acetylornithine zwitterion.


The molecule <smiles>O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A D-mannopyranose 6-phosphate with a beta-configuration at the anomeric position. It is also related to or classified as D-mannopyranose 6-phosphate  .


The molecule <smiles>OC[C@H](CC(C)C)[NH3+]</smiles> <smiles>OC[C@H](CC(C)C)[NH3+]</smiles> is (S)-leucinol(1+). It is also related to or classified as primary alcohol  . It is also related to or classified as primary ammonium ion  .


The molecule <smiles>CC(C=O)C(=O)[O-]</smiles> is the conjugate base of 2-methyl-3-oxopropanoic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 2-methyl-3-oxopropanoic acid.


The molecule <smiles>COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@@H]([C@H](O)[C@H](C)O5)N5CCOCC5C#N)c4c(O)c3C(=O)c12)C(=O)CO</smiles> <smiles>COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@@H]([C@H](O)[C@H](C)O5)N5CCOCC5C#N)c4c(O)c3C(=O)c12)C(=O)CO</smiles> is 3'-deamino-3'-(3-cyanomorpholin-4-yl)doxorubicin. It has the role of antineoplastic agent . Its functional parent is doxorubicin . It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as nitrile  . It is also related to or classified as morpholines .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)COP(=O)(O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a UDP-amino sugar that is UDP-N-acetyl-D-glucosamine having an beta-D-galactose-1-phospho moiety attached at position 6. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-N-acetyl-6-(D-galactose-1-phosphonato)-D-glucosamine(3-).


The molecule <smiles>O1[C@@H]([C@@H]1C/C=C\C/C=C\C/C=C\C/C=C\CCCC(OC)=O)CC</smiles> <smiles>O1[C@@H]([C@@H]1C/C=C\C/C=C\C/C=C\C/C=C\CCCC(OC)=O)CC</smiles> is (+/-)17(18)-EpETE methyl ester. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>CC(C)C(O)CO</smiles> <smiles>CC(C)C(O)CO</smiles> is A glycol in which the two hydroxy groups are located at positions 1 and 2 of isopentane. It has the role of metabolite . It is also related to or classified as glycol  .


The molecule <smiles>C(C(=O)O)(NC(=O)N)O</smiles> is a ureidocarboxylic acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a glycolic acid.


The molecule <smiles>[H][C@@]12CCC(C)(C)[C@@]1([H])CC[C@]13C[C@H](C)[C@H](CC[C@@]1([H])[C@@H]2C)C3</smiles> <smiles>[H][C@@]12CCC(C)(C)[C@@]1([H])CC[C@]13C[C@H](C)[C@H](CC[C@@]1([H])[C@@H]2C)C3</smiles> is grayanotoxane. It is also related to or classified as diterpene  . It is also related to or classified as terpenoid fundamental parent .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a beta-D-glucosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is tetracosanoyl. It has a role as a mouse metabolite. It derives from a tetracosanoic acid.


The molecule <smiles>O[C@@H](CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(O)=O</smiles> <smiles>O[C@@H](CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(O)=O</smiles> is 17(S)-HETE. It is also related to or classified as hydroxy fatty acid , polyunsaturated fatty acid .


The molecule <smiles>CC(C)C(=O)CO</smiles> <smiles>CC(C)C(=O)CO</smiles> is A primary alpha-hydroxy ketone that is 3-methylbutane-1,2-diol in which the hydroxy group at position 2 has been formally oxidised to give the corresponding ketone. Its functional parent is butan-2-one . Its functional parent is 3-methylbutane-1,2-diol . It is also related to or classified as primary alpha-hydroxy ketone  .


The molecule <smiles>C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)N)O</smiles> is a tripeptide composed of L-threonine, L-proline, and L-tyrosine joined by peptide linkages. It has a role as a metabolite. It derives from a L-threonine, a L-proline and a L-tyrosine.


The molecule <smiles>CCC(=O)N1[C@@H]([C@@H]([C@H]1CO)C2=CC=CC=C2)CN(C)C(=O)CN3CCOCC3</smiles> <smiles>CCC(=O)N1[C@@H]([C@@H]([C@H]1CO)C2=CC=CC=C2)CN(C)C(=O)CN3CCOCC3</smiles> is N-[[(2S,3S,4S)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]-N-methyl-2-(4-morpholinyl)acetamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CN(C)CN1C(=O)/C(=C\\C2=CC=C(C=C2)OC)/SC1=O</smiles> is a member of the class of thiazolidinones that is 3-[(dimethylamino)methyl]-1,3-thiazolidine-2,4-dione bearing an additional (4-methoxyphenyl)methylidene substituent at position 5. It is a thiazolidinone, a tertiary amino compound, an aromatic ether and an olefinic compound.


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine 34:4 in which teh acyl groups specified at positions 1 and 2 are tetradecanoyl and (5Z,8Z,11Z,14Z)-eicosatetraenoyl respectively. It is a phosphatidylcholine 34:4 and a tetradecanoate ester. It derives from an arachidonic acid.


The molecule <smiles>CC([C@@H](CO)[NH3+])C</smiles> <smiles>CC([C@@H](CO)[NH3+])C</smiles> is (2S)-2-amino-3-methylbutan-1-ol(1+). It is also related to or classified as primary alcohol  . It is also related to or classified as primary ammonium ion  .


The molecule <smiles>C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C)OC</smiles> <smiles>C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C)OC</smiles> is LSM-37379. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\\CCCCCCCC)COC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a triglyceride formed by esterification of the three hydroxy groups of glycerol with oleic acid. Triolein is one of the two components of Lorenzo's oil. It has a role as a plant metabolite and a Caenorhabditis elegans metabolite. It derives from an oleic acid.


The molecule <smiles>C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O.Cl</smiles> is the anhydrous form of the monohydrochloride salt of ciprofloxacin. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an antibacterial drug, a topoisomerase IV inhibitor and an antiinfective agent. It contains a ciprofloxacin.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O</smiles> is beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc in which the configuration of the anomeric centre of the reducing-end N-acetylglucosamine residue is beta. It has a role as an epitope.


The molecule <smiles>C1(C2CC34C(C1(OC2(CC3O)C)C)CCC4C)[NH2+]CCCCC[NH+](C)C</smiles> <smiles>C1(C2CC34C(C1(OC2(CC3O)C)C)CCC4C)[NH2+]CCCCC[NH+](C)C</smiles> is major microspecies at pH 7.3. Its functional parent is pre-flavunoidine(2+) . It is also related to or classified as oxolane  .


The molecule <smiles>C1C[C@H](N(C1)C(=O)[C@H](CS)N)C(=O)O</smiles> is a dipeptide composed of L-cysteine and L-proline joined by a peptide linkage. It has a role as a metabolite. It derives from a L-cysteine and a L-proline.


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCCCC)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCCCC)[C@H](C)CCCC(C)C</smiles> is A cholesterol ester obtained by the formal condensation of cholesterol with palmitic acid. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is hexadecanoic acid . It is also related to or classified as cholesteryl ester  .


The molecule <smiles>Cc1onc(-c2ccccc2)c1-c1ccc(cc1)S(N)(=O)=O</smiles> <smiles>Cc1onc(-c2ccccc2)c1-c1ccc(cc1)S(N)(=O)=O</smiles> is A member of the class of isoxazoles that is isoxazole which is substituted at positions 3, 4 and 5 by phenyl, p-sulfamoylphenyl and methyl groups, respectively. A selective cyclooxygenase 2-inhibitor, it used as a nonsteroidal anti-inflammatory drug (NSAID) for the treatment of arthritis from 2001 until 2005, when it was withdrawn following concerns of an associated increased risk of heart attack and stroke. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of antipyretic . It has the role of antirheumatic drug . It has the role of cyclooxygenase 2 inhibitor . It is also related to or classified as sulfonamide  . It is also related to or classified as isoxazoles  .


The molecule <smiles>CS(=O)C</smiles> is a 2-carbon sulfoxide in which the sulfur atom has two methyl substituents. It has a role as a polar aprotic solvent, a radical scavenger, a non-narcotic analgesic, an antidote, a MRI contrast agent, an Escherichia coli metabolite and an alkylating agent. It is a sulfoxide and a volatile organic compound.


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@H]([C@H](C)O)C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@H]([C@H](C)O)C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA(4-) that is the tetraanion of (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. It has the role of human metabolite . It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>CCN1C(=O)C2=C(N=C1SCC(O)NC1=CC(F)=CC=C1F)C(=CN2)C1=CC=CC=C1</smiles> <smiles>CCN1C(=O)C2=C(N=C1SCC(O)NC1=CC(F)=CC=C1F)C(=CN2)C1=CC=CC=C1</smiles> is A pyrrolopyrimidine that is 3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one substituted by [2-(2,5-difluoroanilino)-2-hydroxyethyl]sulfanediyl, ethyl, and phenyl groups at positions 2, 3, and 7, respectively. It inhibits androgen-induced ROS production. It is also related to or classified as organic sulfide  . It is also related to or classified as difluorobenzene  .   It is also related to or classified as hemiaminal  . It is also related to or classified as pyrrolopyrimidine , substituted aniline .


The molecule <smiles>[H+].CC1=CC2=CC3=C(C=C(C(=C3)C)N)N=C2C=C1N.[Cl-]</smiles> is a hydrochloride and a member of aminoacridines. It has a role as a fluorochrome. It contains an acridine yellow cation.


The molecule <smiles>[C@@H]([C@@H]([C@@H](/C=C(/C([C@H]([C@H]([C@@H](CCCC)C)O)C)=O)\C)OC)O)(C(N/C=C\C=1C=C(C(=CC1)O)Cl)=O)OCC</smiles> <smiles>[C@@H]([C@@H]([C@@H](/C=C(/C([C@H]([C@H]([C@@H](CCCC)C)O)C)=O)\C)OC)O)(C(N/C=C\C=1C=C(C(=CC1)O)Cl)=O)OCC</smiles> is A monocarboxylic acid amide with formula C28H42ClNO7, that is produced by Chondromyces crocatus and exhibits antibiotic properties. It has the role of antimicrobial agent . It has the role of bacterial metabolite . It is also related to or classified as diol  . It is also related to or classified as ether  . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as phenols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as enone  . It is also related to or classified as monochlorobenzenes .


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)CC4CC4</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)CC4CC4</smiles> is 1-cyclohexyl-3-[(3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@H]([C@@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O</smiles> is a D-tagatose 6-phosphate that is in the open-chain keto-form. It derives from a keto-D-tagatose. It is a conjugate acid of a keto-D-tagatose 6-phosphate(2-). It is an enantiomer of a keto-L-tagatose 6-phosphate.


The molecule <smiles>CC1=CC(NN=C2CCC(CC2)C2=CC=CC=C2)=C2C=CC=CC2=N1</smiles> <smiles>CC1=CC(NN=C2CCC(CC2)C2=CC=CC=C2)=C2C=CC=CC2=N1</smiles> is A member of the class of aminoquinolines that is quinoline substituted by methyl and 2-(4-phenylcyclohexylidene)hydrazinyl groups at positions 2 and 4, respectively. It inhibits ROS production.  It is also related to or classified as aminoquinoline  . It is also related to or classified as hydrazone  . It is also related to or classified as benzenes .


The molecule <smiles>C1=CC(=NC(=C1)C(=O)O)C(=O)O</smiles> is a pyridinedicarboxylic acid carrying two carboxy groups at positions 2 and 6. It has a role as a bacterial metabolite. It is a conjugate acid of a dipicolinate(1-).


The molecule <smiles>CC(=C)C1CC\C(C)=C\CC\C(C)=C\C1</smiles> <smiles>CC(=C)C1CC\C(C)=C\CC\C(C)=C\C1</smiles> is germacrene A.  It is also related to or classified as sesquiterpene  . It is also related to or classified as germacrene .


The molecule <smiles>O1C2=C(C(=O)C=C1C3=CC=CC=C3)C=CC(OC)=C2</smiles> <smiles>O1C2=C(C(=O)C=C1C3=CC=CC=C3)C=CC(OC)=C2</smiles> is 7-Methoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O)O)O)O)O)O)O)O)O)O)O</smiles> is a trisaccharide consisting of alpha-D-glucopyranose, alpha-D-galactopyranose and alpha-D-glucopyranose residues joined in sequence by (1->6) glycosidic bonds. It derives from an alpha-D-Glcp-(1->6)-alpha-D-Galp.


The molecule <smiles>[H][C@@]12CC[C@@]34C[C@@H](C)[C@@H](CC[C@]3([H])[C@@]1(C)CCCC2(C)C)C4</smiles> <smiles>[H][C@@]12CC[C@@]34C[C@@H](C)[C@@H](CC[C@]3([H])[C@@]1(C)CCCC2(C)C)C4</smiles> is kaurane. It is also related to or classified as diterpene  . It is also related to or classified as terpenoid fundamental parent .


The molecule <smiles>CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C</smiles> is a ubiquinone having a side chain of 10 isoprenoid units. In the naturally occurring isomer, all isoprenyl double bonds are in the E- configuration. It has a role as a human metabolite and an antioxidant.


The molecule <smiles>OC[C@H]1O[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O)[C@@H](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 glycosylmannose consisting of alpha-D-mannose having a beta-D-mannosyl residue attached at the 2-position. It is also related to or classified as glycosylmannose .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl</smiles> is N-[(3R,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(/C=C/CC(=O)[O-])C(=O)C(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 2-oxohept-4-ene-1,7-dioic acid; major species at pH 7.3. It is a conjugate base of a 2-oxohept-4-ene-1,7-dioic acid. It is a tautomer of a 2-hydroxyhepta-2,4-dienedioate.


The molecule <smiles>NCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>NCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A disaccharide derivative consisting of a alpha-D-mannosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-2 a beta-D-mannosyl residue. Its functional parent is beta-D-Manp-(1->2)-alpha-D-Manp . It is also related to or classified as glycoside  . It is also related to or classified as disaccharide derivative .


The molecule <smiles>CC(=O)O[C@H]([C@H]1C2=C(C3=C(C=C2CCN1C)OCO3)O)C4=C(C(=C(C=C4)OC)OC)C=O</smiles> is a benzylisoquinoline alkaloid that is 8-hydroxy-2-methyl-6,7-methylenedioxy-1,2,3,4-tetrahydroisoquinoline which is substituted at the 1-pro-R position by an (acetyloxy)(2-formyl-3,4-dimethoxyphenyl)methyl group. An intermediate in the biosynthesis of noscarpine in the opium poppy, Papaver somniferum. It has a role as a plant metabolite. It is a benzylisoquinoline alkaloid, a cyclic acetal, an acetate ester, a phenol, a member of benzaldehydes, an organic heterotricyclic compound and a tertiary amino compound.


The molecule <smiles>NS(=O)(=O)c1cc(ccc1Cl)C1(O)NC(=O)c2ccccc12</smiles> <smiles>NS(=O)(=O)c1cc(ccc1Cl)C1(O)NC(=O)c2ccccc12</smiles> is chlorthalidone.  It is also related to or classified as sulfonamide  . It is also related to or classified as isoindoles , monochlorobenzenes .


The molecule <smiles>FC1=CC=C(CN2N=C(C(=O)NC34CC5CC(C3)CC(C4)C5)C=6C2=CC=CC6)C=C1</smiles> <smiles>FC1=CC=C(CN2N=C(C(=O)NC34CC5CC(C3)CC(C4)C5)C=6C2=CC=CC6)C=C1</smiles> is AKB48 N-(4-fluorobenzyl) analog. It is also related to or classified as indazoles , aromatic amide .


The molecule <smiles>CC[C@](O)(C(C)=O)C(O)=O</smiles> <smiles>CC[C@](O)(C(C)=O)C(O)=O</smiles> is A 3-oxo monocarboxylic acid that is butanoic acid in which the hydrogens at position 2 are replaced by an acetyl and a hydroxy group (the S enantiomer). Its functional parent is butyric acid . It is a conjugate acid of (S)-2-acetyl-2-hydroxybutanoate . It is also related to or classified as tertiary alpha-hydroxy ketone  .  It is also related to or classified as 2-Aceto-2-hydroxybutanoate  . It is also related to or classified as 3-oxo monocarboxylic acid , hydroxy monocarboxylic acid .


The molecule <smiles>c1cnc2ncccc2c1</smiles> <smiles>c1cnc2ncccc2c1</smiles> is A naphthyridine in which the nitrogens are situated at positions 1 and 8. It is also related to or classified as naphthyridine  .