The molecule <smiles>C(C(O)=O)CC/C=C\[C@@H](/C=C/C=C\C/C=C\C=C\[C@@H](C/C=C\CC)O)O</smiles> <smiles>C(C(O)=O)CC/C=C\[C@@H](/C=C/C=C\C/C=C\C=C\[C@@H](C/C=C\CC)O)O</smiles> is A member of the class of resolvins that is (5Z,8E,10Z,13Z,15Z,19Z)-docosahexaenoic acid carrying two hydroxy substituents at positions 7 and 17 (the 7S,17R-stereoisomer). It has the role of anti-inflammatory agent . It has the role of human xenobiotic metabolite .  It is also related to or classified as secondary allylic alcohol  .  It is also related to or classified as diol  . It is also related to or classified as resolvin , hydroxy polyunsaturated fatty acid .


The molecule <smiles>OC(=O)CCCCCCCCCCCCCCC([2H])([2H])[2H]</smiles> <smiles>OC(=O)CCCCCCCCCCCCCCC([2H])([2H])[2H]</smiles> is Palmitic acid(d3). It is also related to or classified as long-chain fatty acid  . It is also related to or classified as deuterated fatty acid .


The molecule <smiles>C(C(O)=O)C[C@@H]([C@@H](/C=C/C=C/C=C\C\C=C/C=C/[C@@H](C/C=C\CC)O)O)O</smiles> <smiles>C(C(O)=O)C[C@@H]([C@@H](/C=C/C=C/C=C\C\C=C/C=C/[C@@H](C/C=C\CC)O)O)O</smiles> is A member of the class of resolvins that is (6E,8E,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying three hydroxy substituents at positions 4, 5 and 17 (the 4S,5R,17R-stereoisomer). It has the role of anti-inflammatory agent . It has the role of mouse metabolite . It has the role of human xenobiotic metabolite .  It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as resolvin , hydroxy polyunsaturated fatty acid , triol .


The molecule <smiles>CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1</smiles> <smiles>CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1</smiles> is A member of the class of morpholines that is cis-2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a racemic 2-methyl-3-[p-(2-methylbutan-2-yl)phenyl]propyl group. An inhibitor of the action of squalene monooxygenase, Delta(14) reductase and D7-D8 isomerase and an antifungal agent, it is used (generally as its hydrochloride salt) for the topical treatment of fungal nail and skin infections. It has the role of EC 1.14.13.132 (squalene monooxygenase) inhibitor . It has the role of EC 1.3.1.70 (Delta(14)-sterol reductase) inhibitor . It has the role of EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor . It is also related to or classified as tertiary amino compound , morpholine antifungal drug .


The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=C(OC)C=3OC(=C(O)C(=O)C3C(O)=C2)C4=CC(OC)=C(O)C=C4)COC(=O)C)[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C</smiles> <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=C(OC)C=3OC(=C(O)C(=O)C3C(O)=C2)C4=CC(OC)=C(O)C=C4)COC(=O)C)[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C</smiles> is Haploside C. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C(=C\[C@@H](C/C=C\C=C\[C@@H](C/C=C\CC)O)O)/C=C/C=C\[C@H](CCC(O)=O)O</smiles> <smiles>C(=C\[C@@H](C/C=C\C=C\[C@@H](C/C=C\CC)O)O)/C=C/C=C\[C@H](CCC(O)=O)O</smiles> is A member of the class of resolvins that is (5Z,7E,9E,13Z,15E,19Z)-docosahexaenoic acid carrying three hydroxy substituents at positions 4, 11 and 17 (the 4S,11R,17R-stereoisomer). It has the role of anti-inflammatory agent . It has the role of human xenobiotic metabolite .  It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as resolvin , hydroxy polyunsaturated fatty acid , triol .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC(=CC(O)=C2)/C=C\C3=CC=C(OC4OC(C(O)C(O)C4O)CO)C=C3)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=CC(=CC(O)=C2)/C=C\C3=CC=C(OC4OC(C(O)C(O)C4O)CO)C=C3)CO</smiles> is (Z)-Resveratrol 3,4'-diglucoside. It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .


The molecule <smiles>C(C(O)=O)C/C=C\C[C@H](\C=C\C=C/C=C/C=C/[C@H]([C@@H](C/C=C\CC)O)O)O</smiles> <smiles>C(C(O)=O)C/C=C\C[C@H](\C=C\C=C/C=C/C=C/[C@H]([C@@H](C/C=C\CC)O)O)O</smiles> is A member of the class of resolvins that is (4Z,8E,10Z,12E,14E,19Z)-docosahexaenoic acid carrying three hydroxy substituents at positions 7, 16 and 17 (the 7S,16R,17R-stereoisomer). It has the role of anti-inflammatory agent . It has the role of human xenobiotic metabolite .  It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as resolvin , hydroxy polyunsaturated fatty acid , triol .


The molecule <smiles>O1C([C@@H](O)C(O)C(OC(=O)/C=C/C2=CC(O)=C(O)C=C2)[C@@H]1OC=3C(=O)C=4C(OC3C5=CC=C(O)C=C5)=CC(O[C@@H]6OC([C@H](O)[C@H](O)C6O)C)=CC4O)CO</smiles> <smiles>O1C([C@@H](O)C(O)C(OC(=O)/C=C/C2=CC(O)=C(O)C=C2)[C@@H]1OC=3C(=O)C=4C(OC3C5=CC=C(O)C=C5)=CC(O[C@@H]6OC([C@H](O)[C@H](O)C6O)C)=CC4O)CO</smiles> is Kaempferol 3-(2''-caffeylglucoside)-7-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CCCC(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@@H](C(C)C)[C@]21[H]</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CCCC(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@@H](C(C)C)[C@]21[H]</smiles> is lupane. It is also related to or classified as triterpene  . It is also related to or classified as terpenoid fundamental parent .


The molecule <smiles>C(O)(=O)CC/C=C\C[C@H]1[C@H](/C=C/C=C/C=C\C=C\[C@@H](C/C=C\CC)O)O1</smiles> <smiles>C(O)(=O)CC/C=C\C[C@H]1[C@H](/C=C/C=C/C=C\C=C\[C@@H](C/C=C\CC)O)O1</smiles> is A hydroxydocosahexaenoic acid that is (4Z,9E,11E,13Z,15E,19Z)-docosa-4,9,11,13,15,19-hexaenoic acid carrying an epoxy group at position 7S and a hydroxy group at position 17R. It is a metabolite of docosahexaenoic acid, and serves as a precursor to D-resolvins. It has the role of metabolite . It is also related to or classified as epoxy fatty acid , hydroxydocosahexaenoic acid .


The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@@H](CN2C)NC(=O)N(CC)CC)c34</smiles> <smiles>[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@@H](CN2C)NC(=O)N(CC)CC)c34</smiles> is lisuride. It has the role of serotonergic agonist . It has the role of antiparkinson drug . It has the role of dopamine agonist . It has the role of antidyskinesia agent . It is also related to or classified as monocarboxylic acid amide  .


The molecule <smiles>[H]OS[O-]</smiles> <smiles>[H]OS[O-]</smiles> is hydroxidooxidosulfate(1-). It is a conjugate acid of dioxidosulfate(2-) . It is also related to or classified as sulfur oxoanion .


The molecule <smiles>C(\C/C=C\C=C\C=C\C1O[C@H]1CCC(=O)O)=C\C=C\[C@H](O)C/C=C\CC</smiles> <smiles>C(\C/C=C\C=C\C=C\C1O[C@H]1CCC(=O)O)=C\C=C\[C@H](O)C/C=C\CC</smiles> is an epoxy fatty acid that is (6E,8E,10Z,13Z,15E,19Z)-docosa-6,8,10,13,15,19-hexaenoic acid which is carrying an epoxy group at position 4S and a hydroxy group at position 17R. It is a metabolite of docosahexaenoic acid that can be converted to a D-resolvin. It has the role of metabolite . It is also related to or classified as epoxy fatty acid , hydroxydocosahexaenoic acid .


The molecule <smiles>NCCCCC(N)C(O)=O</smiles> <smiles>NCCCCC(N)C(O)=O</smiles> is A diamino acid that is caproic (hexanoic) acid bearing two amino substituents at positions 2 and 6. It has the role of Daphnia magna metabolite . Its functional parent is hexanoic acid . It is a conjugate acid of lysinate . It is also related to or classified as polar amino acid  . It is also related to or classified as alpha-amino acid  . It is also related to or classified as diamino acid .


The molecule <smiles>C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)/C=N/[C@H](C([O-])=O)CC=2C=CC(=CC2)O</smiles> <smiles>C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)/C=N/[C@H](C([O-])=O)CC=2C=CC(=CC2)O</smiles> is major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>O[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)Oc1ccc(O)cc1</smiles> <smiles>O[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)Oc1ccc(O)cc1</smiles> is A beta-D-glucoside compound having a phosphate group at the 6-position and a 4-hydroxyphenyl substituent at the 1-position. It has the role of Escherichia coli metabolite . Its functional parent is D-glucose 6-phosphate . Its functional parent is hydroquinone O-beta-D-glucopyranoside . Its functional parent is D-glucopyranose 6-phosphate . It is a conjugate acid of arbutin 6-phosphate(2-) . It is also related to or classified as beta-D-glucoside  .


The molecule <smiles>NCCCC[C@@H](N)C([O-])=O</smiles> <smiles>NCCCC[C@@H](N)C([O-])=O</smiles> is an optically active form of lysinate having D-configuration. It has the role of fungal metabolite . It has the role of bacterial metabolite . It is also related to or classified as lysinate  .


The molecule <smiles>C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)/C=N/[C@H](C([O-])=O)C</smiles> <smiles>C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)/C=N/[C@H](C([O-])=O)C</smiles> is major species at pH 7.3. It is also related to or classified as organic molecular entity .


The molecule <smiles>[O-]C(C[C@H](CC)O)=O</smiles> <smiles>[O-]C(C[C@H](CC)O)=O</smiles> is A 3-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of (S)-3-hydroxypentanoic acid. The major species at pH 7.3. It is also related to or classified as short-chain fatty acid anion  . It is also related to or classified as 3-hydroxy fatty acid anion  .


The molecule <smiles>[NH3+]CCCC[C@@H]([NH3+])C([O-])=O</smiles> <smiles>[NH3+]CCCC[C@@H]([NH3+])C([O-])=O</smiles> is an optically active form of lysinium having D-configuration. It has the role of fungal metabolite . It has the role of bacterial metabolite . It is a conjugate acid of D-lysine . It is also related to or classified as lysinium(1+)  .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C[C@H](CC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C[C@H](CC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A short-chain (3S)-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxypentanoyl-CoA; major species at pH 7.3. It is also related to or classified as short-chain (3S)-hydroxy fatty acyl-CoA(4-)  .


The molecule <smiles>O([C@@H]1OC([C@H](O)C(O)C1O)CO)[C@@H]2[C@H](OC=3C(C2O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4</smiles> <smiles>O([C@@H]1OC([C@H](O)C(O)C1O)CO)[C@@H]2[C@H](OC=3C(C2O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4</smiles> is Catechin-4-ol 3-O-beta-D-galactopyranoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[C@]1([C@@](C(OC1)=O)(C(CCCCC(C)C)=O)[H])(COP([O-])(=O)[O-])[H]</smiles> <smiles>[C@]1([C@@](C(OC1)=O)(C(CCCCC(C)C)=O)[H])(COP([O-])(=O)[O-])[H]</smiles> is A [(3S,4R)-4-alkanoyl-5-oxooxolan-3-yl]methyl phosphate(2-) obtained by deprotonation of the phosphate OH groups of [(3S,4R)-4-(6-methylheptanoyl)-5-oxooxolan-3-yl]methyl dihydrogen phosphate; major species at pH 7.3. It is also related to or classified as [(3S,4R)-4-alkanoyl-5-oxooxolan-3-yl]methyl phosphate(2-)  .


The molecule <smiles>OS(=O)(=O)SSS(O)(=O)=O</smiles> <smiles>OS(=O)(=O)SSS(O)(=O)=O</smiles> is tetrathionic acid. It is a conjugate acid of tetrathionate(1-) . It is also related to or classified as sulfur oxoacid .


The molecule <smiles>C1(=C(C(OC1)=O)C(CCCCC(C)C)=O)COP([O-])(=O)[O-]</smiles> <smiles>C1(=C(C(OC1)=O)C(CCCCC(C)C)=O)COP([O-])(=O)[O-]</smiles> is A (4-alkanoyl-5-oxo-2,5-dihydrofuran-3-yl)methyl phosphate(2-) obtained by deprotonation of the phosphate OH groups of [4-(6-methylheptanoyl)-5-oxo-2,5-dihydrofuran-3-yl]methyl phosphate; major species at pH 7.3. It is also related to or classified as (4-alkanoyl-5-oxo-2,5-dihydrofuran-3-yl)methyl phosphate(2-)  .


The molecule <smiles>C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)/C=N/[C@H](C([O-])=O)C(C)C</smiles> <smiles>C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)/C=N/[C@H](C([O-])=O)C(C)C</smiles> is major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C3=C(OC(=CC3=O)C4=C(OC)C(OC)=C(O)C=C4)C(OC)=C(OC)C2)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C3=C(OC(=CC3=O)C4=C(OC)C(OC)=C(O)C=C4)C(OC)=C(OC)C2)CO</smiles> is 5,4'-Dihidroxy-7,8,2',3'-tetramethoxy flavone 5-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)C[NH2+][C@H](C([O-])=O)CC=2C=CC=CC2</smiles> <smiles>C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)C[NH2+][C@H](C([O-])=O)CC=2C=CC=CC2</smiles> is major species at pH 7.3. It is also related to or classified as amino-acid betaine .


The molecule <smiles>[H]SSS[H]</smiles> <smiles>[H]SSS[H]</smiles> is trisulfane. It is a conjugate acid of trisulfanide . It is also related to or classified as sulfur hydride .


The molecule <smiles>C(\C/C=C\C=C\[C@H](C/C=C\CCC(=O)O)OO)=C\C=C\[C@H](O)C/C=C\CC</smiles> <smiles>C(\C/C=C\C=C\[C@H](C/C=C\CCC(=O)O)OO)=C\C=C\[C@H](O)C/C=C\CC</smiles> is A hydroperoxy fatty acid that is (4Z,8E,10Z,13Z,15E,19Z)-docosa-4,8,10,13,15,19-hexaenoic acid carrying a hydroperoxy group at the 7S-position and a hydroxy group at the 17R-position. It is an intermediate involved in the resolvin D1 biosynthesis pathway. It has the role of metabolite . It is also related to or classified as hydroperoxy polyunsaturated fatty acid  . It is also related to or classified as hydroxydocosahexaenoic acid .


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


The molecule <smiles>CCOP(=S)(OCC)SCn1nnc2ccccc2c1=O</smiles> <smiles>CCOP(=S)(OCC)SCn1nnc2ccccc2c1=O</smiles> is azinphos-ethyl. It has the role of acaricide . It has the role of agrochemical . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It is also related to or classified as organothiophosphate insecticide , organic thiophosphate .


The molecule <smiles>OC(=O)C(\Cl)=C/C=C(/Cl)C(O)=O</smiles> <smiles>OC(=O)C(\Cl)=C/C=C(/Cl)C(O)=O</smiles> is 2,5-dichloro-cis,cis-muconic acid. Its functional parent is cis,cis-muconic acid . It is also related to or classified as 2,5-dichloromuconic acid  .


The molecule <smiles>N\C=C/S[O-]</smiles> <smiles>N\C=C/S[O-]</smiles> is A sulfur oxoanion that is the conjugate base of (Z)-2-aminoethene-1-SO-thioperoxol resulting from the depronation of thioperoxol group. It is also related to or classified as sulfur oxoanion .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CNC</smiles> is 1-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)N[C@H]([C@@H](O)CC(=O)C([O-])=O)[C@@H](O)[C@H](O)[C@H](O)CO</smiles> <smiles>CC(=O)N[C@H]([C@@H](O)CC(=O)C([O-])=O)[C@@H](O)[C@H](O)[C@H](O)CO</smiles> is an N-acetylneuraminate that is the conjugate base of aceneuramic acid arising from the deprotonation of the carboxy group. Major microspecies at pH 7.3.  It is also related to or classified as 2-oxo monocarboxylic acid anion  . It is also related to or classified as N-acetylneuraminates .


The molecule <smiles>C[C@H](Cn1cnc2c(N)ncnc12)OCP(O)(O)=O</smiles> <smiles>C[C@H](Cn1cnc2c(N)ncnc12)OCP(O)(O)=O</smiles> is A member of the class of phosphonic acids that is methylphosphonic acid in which one of the methyl hydrogens is replaced by a [(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy group. An inhibitor of HIV-1 reverse transcriptase, the bis(isopropyloxycarbonyloxymethyl) ester (disoproxil ester) prodrug is used as the fumaric acid salt in combination therapy for the treatment of HIV infection. It has the role of antiviral drug . It has the role of drug metabolite . It has the role of HIV-1 reverse transcriptase inhibitor . It is a conjugate acid of tenofovir(1-) . It is also related to or classified as phosphonic acids , nucleoside analogue .


The molecule <smiles>CCN(CCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F)CCO</smiles> is a 1,4-benzodiazepinone, a member of monofluorobenzenes, an organochlorine compound and a tertiary amino compound. It has a role as a human urinary metabolite, a human xenobiotic metabolite and a sedative. It derives from a flurazepam.


The molecule <smiles>N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O</smiles> <smiles>N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O</smiles> is the D-enantiomer of thyroxine. It is also related to or classified as thyroxine  . It is also related to or classified as D-tyrosine derivative .


The molecule <smiles>[Cd++]</smiles> <smiles>[Cd++]</smiles> is cadmium(2+). It has the role of cofactor . It is also related to or classified as monoatomic dication  . It is also related to or classified as divalent metal cation , cadmium cation .


The molecule <smiles>CC(C1=CC=C(CCC=C(CCC=C(CC1)C)C)C)C</smiles> <smiles>CC(C1=CC=C(CCC=C(CCC=C(CC1)C)C)C)C</smiles> is A diterpene produce by a diterpene synthase from Micromonospora sp. It has the role of bacterial metabolite . It is also related to or classified as diterpene  .


The molecule <smiles>N1(C=2C(=C(N)N=CN2)N=C1)C[C@H](OCP(O)(=O)[O-])C</smiles> <smiles>N1(C=2C(=C(N)N=CN2)N=C1)C[C@H](OCP(O)(=O)[O-])C</smiles> is A phosphorus oxoanion resulting from the removal of one proton from the phosphonic acid group of tenofovir. The major microspecies at pH 7.3. It has the role of antiviral drug . It has the role of HIV-1 reverse transcriptase inhibitor . It is also related to or classified as phosphorus oxoanion .


The molecule <smiles>COc1cc(ccc1O)C(O)C(CO)Oc1ccccc1OC</smiles> <smiles>COc1cc(ccc1O)C(O)C(CO)Oc1ccccc1OC</smiles> is A glycerol ether in which guaiacyl and guaiacylglycerol subunits are joined by an arylglycerol-beta-aryl (beta-O-4) linkage. Its functional parent is guaiacol . It is also related to or classified as glycerol ether .


The molecule <smiles>COC1=C(C=C(C=C1)C/C(=N\\O)/C(=O)NCCC2=CN=CN2)Br</smiles> is a monocarboxylic acid amide that is N-[2-(1H-imidazol-4-yl)ethyl]propanamide substituted by a hydroxyimino group at position 2 and a 3-bromo-4-methoxyphenyl group at position 3. A bromotyrosine derivative isolated from the marine sponge Verongula gigantea, it exhibits histamine-H3 antagonist activity. It has a role as an animal metabolite, a marine metabolite and a H3-receptor antagonist. It is a ketoxime, a monomethoxybenzene, a member of bromobenzenes, a member of imidazoles and a monocarboxylic acid amide.


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


The molecule <smiles>[H]O[Se](=O)(=O)O[H]</smiles> <smiles>[H]O[Se](=O)(=O)O[H]</smiles> is selenic acid. It is a conjugate acid of hydrogenselenate . It is also related to or classified as selenium oxoacid .


The molecule <smiles>C=1(C=CC=CC1NC(=O)/C=C/C=2C=CC=CC2)SCCCN(C)C</smiles> <smiles>C=1(C=CC=CC1NC(=O)/C=C/C=2C=CC=CC2)SCCCN(C)C</smiles> is an aryl sulfide that is (2E)-3-phenyl-N-(2-sulfanylphenyl)prop-2-enamide in which the hydrogen of the thiol group is substituted by a 3-(dimethylamino)propyl group. It is a 5-hydroxytryptamine receptor antagonist and an inhibitor of SARS-CoV replication. It has the role of EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor . It has the role of anticoronaviral agent . It has the role of antiviral agent . It is also related to or classified as secondary carboxamide  . It is also related to or classified as cinnamamides , aryl sulfide , tertiary amino compound .


The molecule <smiles>O1N=C(C2=C1NC=C(C2=O)C(OCC)=O)C</smiles> <smiles>O1N=C(C2=C1NC=C(C2=O)C(OCC)=O)C</smiles> is ethyl 4-hydroxy-3-methylisoxazolo[5,4-b]pyridine-5-carboxylate. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , oxacycle .


The molecule <smiles>COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O</smiles> is an anthocyanidin cation that is flavylium bearing five hydroxy substituents at positions 3, 3', 4', 5 and 7 as well as a methoxy substituent at position 5'. It has a role as a plant metabolite.


The molecule <smiles>NCCCCC(CN)CCCN</smiles> <smiles>NCCCCC(CN)CCCN</smiles> is A primary amine comprising an octane skeleton with amino substituents at carbon positions 1 and 8; and an aminomethyl substituent at position 5. It is also related to or classified as primary amine  .


The molecule <smiles>CO\C=C(\C(=O)OC)c1ccccc1COc1cc(nc(OC(C)C)n1)C(F)(F)F</smiles> <smiles>CO\C=C(\C(=O)OC)c1ccccc1COc1cc(nc(OC(C)C)n1)C(F)(F)F</smiles> is fluacrypyrim. It has the role of mitochondrial cytochrome-bc1 complex inhibitor . It is also related to or classified as methyl ester  .   It is also related to or classified as enol ether  . It is also related to or classified as enoate ester  . It is also related to or classified as organofluorine acaricide , pyrimidines .


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


The molecule <smiles>NCCCCCCNc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O</smiles> <smiles>NCCCCCCNc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O</smiles> is an N-substituted diamine that consists of 1,6-hexanediamine bearing a 2,4-dinitro-6-carboxyphenyl substituent. Its functional parent is hexane-1,6-diamine . It is also related to or classified as benzoic acids , C-nitro compound , N-substituted diamine .


The molecule <smiles>C[C@H]1[C@H](C/C=C/C=C/C=C/[C@@H](CC(=O)NC2=CC(=CC(=C2O)CC/C=C(\\[C@@H]1O)/C)O)OC)OC(=O)C3(CC3)NC(=O)C4=CCCCC4</smiles> is a 21-membered macrocyclic lactam which contains three conjugated double bonds as part of the ring system. It acts as an apoptosis inducer in human leukemia HL-60 cells and is isolated from Streptomyces sp. It has a role as a metabolite, an antineoplastic agent, an antibacterial agent, an antimicrobial agent and an apoptosis inducer. It is a lactam, a member of hydroquinones, a macrocycle, a secondary alcohol, an ether and a cyclopropanecarboxylate ester.


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


The molecule <smiles>OC12C3C4N(CC5(C(C4(C6C1C(O)C(C6)C(OC)C2)C(O)CC5)C3)COC)CC</smiles> <smiles>OC12C3C4N(CC5(C(C4(C6C1C(O)C(C6)C(OC)C2)C(O)CC5)C3)COC)CC</smiles> is 11-Ethyl-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol. Its functional parent is aconitane . It is also related to or classified as diterpene alkaloid .


The molecule <smiles>O(CCC(O)=O)C1=CC=C(OC)C=C1</smiles> <smiles>O(CCC(O)=O)C1=CC=C(OC)C=C1</smiles> is 3-(4-methoxyphenoxy)propanoic acid. It is also related to or classified as carboxylic acid  . It is also related to or classified as aromatic ether .


The molecule <smiles>CCCCCC(/C=C/C=C\\CCCCCCCC(=O)[O-])O</smiles> is a HODE(1-) that is the conjugate base of 13-HODE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a linoleate. It is a conjugate base of a 13-HODE.


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


The molecule <smiles>Fc1ccccc1F</smiles> <smiles>Fc1ccccc1F</smiles> is A difluorobenzene carrying fluoro groups at positions 1 and 2. It has the role of anaesthetic . It is also related to or classified as difluorobenzene  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 2,3-diacyl-sn-glycerol in which the 2- and 3-acyl groups are both specified as oleoyl. Its functional parent is oleic acid . It is also related to or classified as 2,3-diacyl-sn-glycerol  . It is also related to or classified as dioleoylglycerol  .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion that is the pentaanionic form of adenosine 5'-tetraphosphate. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C([O-])=O)[C@]1([H])[C@@]2(C)[C@@H](O)CC[C@@]31OC2=O</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C([O-])=O)[C@]1([H])[C@@]2(C)[C@@H](O)CC[C@@]31OC2=O</smiles> is A gibberellin carboxylic acid anion that is the conjugate base of gibberellin A4, obtained by deprotonation of the carboxy group. It is also related to or classified as gibberellin carboxylic acid anion .


The molecule <smiles>CN(C)CCCOC1=NN(C2=CC=CC=C21)CC3=CC=CC=C3</smiles> <smiles>CN(C)CCCOC1=NN(C2=CC=CC=C21)CC3=CC=CC=C3</smiles> is A member of the class of indazoles carrying benzyl and 3-(dimethylamino)propyl groups at positions 1 and 3 respectively. A locally-acting nonsteroidal anti-inflammatory drug that also exhibits local anaesthetic and analgesic properties. It has the role of central nervous system stimulant . It has the role of non-steroidal anti-inflammatory drug . It has the role of analgesic . It has the role of hallucinogen . It has the role of local anaesthetic . It is also related to or classified as aromatic ether , indazoles , tertiary amino compound .


The molecule <smiles>CC(C)(/C=C/CC(C)(C=C)O)OO</smiles> is linalool hydroperoxide where the hydroperoxy group is located at position 7 of the linalool skeleton; one of the two main allergenic hydroperoxides formed by autoxidation of linalool. It has a role as an allergen.


The molecule <smiles>O=C[C@@H]([NH3+])CC=1C=CC(=CC1)O</smiles> <smiles>O=C[C@@H]([NH3+])CC=1C=CC(=CC1)O</smiles> is A primary ammonium ion resulting from the protonation of the amino group of L-tyrosinal. It is a conjugate acid of L-tyrosinal . It is also related to or classified as primary ammonium ion  .


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


The molecule <smiles>Cc1ncc(COP([O-])([O-])=O)c(C[NH3+])c1O</smiles> <smiles>Cc1ncc(COP([O-])([O-])=O)c(C[NH3+])c1O</smiles> is an organophosphate oxoanion that is the conjugate base of pyridoxamine 5'-phosphate. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as vitamin B6 phosphate anion .


The molecule <smiles>C[C@@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@@H]1O</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the phosphate OH groups of dTDP-6-deoxy-L-talose; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>C[NH+](C)CCCOC1=NN(C2=CC=CC=C21)CC3=CC=CC=C3</smiles> <smiles>C[NH+](C)CCCOC1=NN(C2=CC=CC=C21)CC3=CC=CC=C3</smiles> is an organic cation obtained by protonation of the tertiary amino group of benzydamine. It is the major microspecies at pH 7.3 of benzydamine, which is a locally-acting nonsteroidal anti-inflammatory drug with additional local anaesthetic and analgesic properties. It is a conjugate acid of benzydamine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H](C=C(O4)C(=O)[O-])O)O)O)O</smiles> is a carbohydrate acid anion that results from the deprotonation of the carboxylic acid group of beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp. The major species at pH 7.3. It is a conjugate base of a beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp.


The molecule <smiles>C[C@@H]1[C@H](O)C[C@@H](O)C2=CC[C@H](C[C@]12C)C(C)=C</smiles> <smiles>C[C@@H]1[C@H](O)C[C@@H](O)C2=CC[C@H](C[C@]12C)C(C)=C</smiles> is an eremophilane sesquiterpenoid that is (+)-5-epi-aristolochene bearing additional 1beta- and 3alpha-hydroxy substituents. It is a phytoalexin produced in Nicotiana and Capsicum plant species in response to pathogen attack. It has the role of antifungal agent . It has the role of plant metabolite . Its functional parent is (+)-5-epi-aristolochene . It is also related to or classified as octahydronaphthalenes , sesquiterpene phytoalexin , eremophilane sesquiterpenoid .


The molecule <smiles>C1N([C@@](C2=C(C1)C=C3OCOC3=C2OC)([H])[C@@]4(C=5C=CC(=C(C5C(O4)O)OC)OC)[H])C</smiles> <smiles>C1N([C@@](C2=C(C1)C=C3OCOC3=C2OC)([H])[C@@]4(C=5C=CC(=C(C5C(O4)O)OC)OC)[H])C</smiles> is A lactol that is (-)-noscapine [which is also known as (-)-alpha-narcotine] in which the carbonyl group of the lactone moiety has been reduced to give the corresponding lactol. It is the biosynthetic precursor of (-)-noscapine.     It is also related to or classified as lactol  . It is also related to or classified as benzylisoquinoline alkaloid , organic heterotricyclic compound , organic heterobicyclic compound , aromatic ether , 2-benzofurans , tertiary amino compound , cyclic acetal .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC4=CC=CC=C43</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC4=CC=CC=C43</smiles> is 1-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COP(=O)(OC)SCn1c2ncc(Cl)cc2oc1=O</smiles> <smiles>COP(=O)(OC)SCn1c2ncc(Cl)cc2oc1=O</smiles> is azamethiphos. It has the role of agrochemical . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is oxazolo[4,5-b]pyridin-2(3H)-one . It is also related to or classified as organochlorine insecticide , organothiophosphate insecticide , organic thiophosphate , organochlorine acaricide .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=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 2,3-trans-enoyl(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,13Z,16Z,19Z,22Z)-octacosapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,13Z,16Z,19Z,22Z)-octacosapentaenoyl-CoA.


The molecule <smiles>NCCNCCN</smiles> <smiles>NCCNCCN</smiles> is diethylenetriamine. It is also related to or classified as triamine  . It is also related to or classified as polyazaalkane .


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


The molecule <smiles>O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@@]4(C(=CC3)C[C@@H](O)CC4)C)(CC2)[H])[H])(C[C@H]1O)[H])C</smiles> <smiles>O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@@]4(C(=CC3)C[C@@H](O)CC4)C)(CC2)[H])[H])(C[C@H]1O)[H])C</smiles> is 5-Androstene-3b,16a,17a-triol. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>C1C[C@](C=CC1(C)OO)(C(C)=C)[H]</smiles> <smiles>C1C[C@](C=CC1(C)OO)(C(C)=C)[H]</smiles> is (4R)-Limonene hydroperoxide where the hydroperoxy group is located at position 1 of the limonene skeleton; one of the two main allergenic hydroperoxides formed by autoxidation of (4R)-limonene. It has the role of allergen . It is also related to or classified as (4R)-limonene hydroperoxide .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N</smiles> is an ADP-aldose having alpha-D-glucopyranose as the sugar moiety. It has a role as a plant metabolite and an Escherichia coli metabolite. It is an ADP-aldose and an alpha-D-glucoside. It is a conjugate acid of an ADP alpha-D-glucoside(2-).


The molecule <smiles>Oc1ccc(cc1)-c1coc2cc([O-])cc(O)c2c1=O</smiles> <smiles>Oc1ccc(cc1)-c1coc2cc([O-])cc(O)c2c1=O</smiles> is an organic anion that is the conjugate base of genistein, obtained by selective deprotonation of the 7-hydroxy group. It is also related to or classified as organic anion .


The molecule <smiles>NNc1ccc(Cl)cc1</smiles> <smiles>NNc1ccc(Cl)cc1</smiles> is phenylhydrazine substituted at the para position by a chloro group. It is also related to or classified as phenylhydrazines , monochlorobenzenes .


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[C@H](C(=O)[O-])O)O</smiles> is a acyl-CoA oxoanion that is the pentaanion of (3R)-3-carboxy-3-hydroxypropanoyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxy functions. It is a conjugate base of a (3R)-3-carboxy-3-hydroxypropanoyl-CoA.


The molecule <smiles>CCCCCCCCCCCCCCCCS(O)(=O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCS(O)(=O)=O</smiles> is hexadecane-1-sulfonic acid. It is a conjugate acid of hexadecane-1-sulfonate . It is also related to or classified as alkanesulfonic acid .


The molecule <smiles>[O-]C(=O)C=[NH2+]</smiles> <smiles>[O-]C(=O)C=[NH2+]</smiles> is A zwitterion obtained by transfer of a proton from the carboxy to the imino group of dehydroglycine. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of dehydroglycinate . It is also related to or classified as a 2-iminiocarboxylate  . It is also related to or classified as zwitterion  .


The molecule <smiles>[C@H](NC([C@H](CC([O-])=O)[NH3+])=O)(CCCNC(N)=[NH2+])C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N1[C@@H](CCC1)C(N[C@@H](CC2=CC=CC=C2)C(N[C@@H](CC3=CNC=N3)C(N[C@H](C([O-])=O)CC(C)C)=O)=O)=O)=O)CC4=CN=CN4)=O)[C@H](CC)C)=O)CC5=CC=C(C=C5)O)=O)C(C)C)=O</smiles> <smiles>[C@H](NC([C@H](CC([O-])=O)[NH3+])=O)(CCCNC(N)=[NH2+])C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N1[C@@H](CCC1)C(N[C@@H](CC2=CC=CC=C2)C(N[C@@H](CC3=CNC=N3)C(N[C@H](C([O-])=O)CC(C)C)=O)=O)=O)=O)CC4=CN=CN4)=O)[C@H](CC)C)=O)CC5=CC=C(C=C5)O)=O)C(C)C)=O</smiles> is A peptide zwitterion that is the dizwitterionic form of angiotensin I having both carboxy groups deprotonated and the aspartyl amino group and arginine side-chain protonated. It is the major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as peptide zwitterion .


The molecule <smiles>N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@H]1O</smiles> <smiles>N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@H]1O</smiles> is A scyllo-inositol phosphate that is 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol carrying a single phospho substituent at position 6. Its functional parent is scyllo-inositol . It is also related to or classified as scyllo-inositol phosphate .


The molecule <smiles>CCOC(=O)C(C)C</smiles> is a fatty acid methyl ester obtained by the formal condensation of isobutyric acid with ethanol. It has a role as a metabolite. It derives from an isobutyric acid.


The molecule <smiles>O=C(O[C@]1([C@@H](O[C@]2(O[C@@H]([C@@H](C)CC2)C/C=C(/C=C/[C@H](O)[C@H](/C=C/C(=O)O)C)\C)CC1)/C=C/C(=C/C(=O)O)/C)CCCC)/C=C/C(=O)OC</smiles> <smiles>O=C(O[C@]1([C@@H](O[C@]2(O[C@@H]([C@@H](C)CC2)C/C=C(/C=C/[C@H](O)[C@H](/C=C/C(=O)O)C)\C)CC1)/C=C/C(=C/C(=O)O)/C)CCCC)/C=C/C(=O)OC</smiles> is Reveromycin A 4' methyl ester. It is also related to or classified as diterpene glycoside .


The molecule <smiles>O=C(N)[C@H](C(=O)/C(=C/CCCC)/C)C</smiles> <smiles>O=C(N)[C@H](C(=O)/C(=C/CCCC)/C)C</smiles> is Asenjonamide B. It is also related to or classified as enone  . It is also related to or classified as beta-hydroxy ketone .


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](NC[C@H]([C@H](CN(C2=O)C)OC)C)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](NC[C@H]([C@H](CN(C2=O)C)OC)C)C</smiles> is 1-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4=CN=CC=C4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4=CN=CC=C4</smiles> is 3-fluoro-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[1-oxo-2-(3-pyridinyl)ethyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)Nc1ccc(cc1)\N=N\c1cc(C)ccc1O</smiles> <smiles>CC(=O)Nc1ccc(cc1)\N=N\c1cc(C)ccc1O</smiles> is an azo dye with a structure consisting of acetanilide substituted on the 4-position of the phenyl group with a 6-hydroxy-m-tolylazo group. It has the role of dye . It has the role of allergen . Its functional parent is azobenzene . It is also related to or classified as azobenzenes  . It is also related to or classified as monocarboxylic acid amide  .


The molecule <smiles>[C@H]1([C@H]([C@@H]([C@H]([C@@H]([C@H]1OP(=O)([O-])[O-])O)O)[NH3+])O)NC(N)=[NH2+]</smiles> <smiles>[C@H]1([C@H]([C@@H]([C@H]([C@@H]([C@H]1OP(=O)([O-])[O-])O)O)[NH3+])O)NC(N)=[NH2+]</smiles> is A zwitterion that is derived from 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 6-phosphate by deprotonation of the phosphate OH groups and protonation of the amino and guanidino groups. It is also related to or classified as zwitterion  .


The molecule <smiles>C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@@H]([C@@H]([C@H]5[C@@]4(CC[C@H](C5)O)C)O)O)C</smiles> is a steroid glucosiduronic acid obtained by formal condensation of the carboxy group of hyocholic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has a role as a human urinary metabolite. It is an O-acyl carbohydrate, a beta-D-glucosiduronic acid and a steroid glucosiduronic acid. It derives from a hyocholic acid. It is a conjugate acid of a hyocholic acid 24-O-(beta-D-glucuronide)(1-).


The molecule <smiles>CCOP(=O)(SC(C)CC)SC(C)CC</smiles> <smiles>CCOP(=O)(SC(C)CC)SC(C)CC</smiles> is cadusafos. It has the role of nematicide . It has the role of agrochemical . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It is also related to or classified as organothiophosphate insecticide , organic thiophosphate .


The molecule <smiles>CNC(N)=N</smiles> <smiles>CNC(N)=N</smiles> is A guanidine in which one of the amino hydrogens of guanidine itself is substituted by a methyl group. It has the role of metabolite . It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It has the role of uremic toxin . It is also related to or classified as guanidines .


The molecule <smiles>O[C@@H]1[C@@]2([C@]([C@]3([C@@]([C@@]4(C(CC3)=C(O)C(=O)CC4)C)(CC2)[H])[H])(CC1)[H])C</smiles> <smiles>O[C@@H]1[C@@]2([C@]([C@]3([C@@]([C@@]4(C(CC3)=C(O)C(=O)CC4)C)(CC2)[H])[H])(CC1)[H])C</smiles> is 4-Hydroxytestosterone. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CC3=CC=CC=N3)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CC3=CC=CC=N3)C</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[1-oxo-2-(2-pyridinyl)ethyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>S1C(NC2=CC=NC=C2)=NC(=C1)C(OCC)=O</smiles> <smiles>S1C(NC2=CC=NC=C2)=NC(=C1)C(OCC)=O</smiles> is ethyl 2-(pyridin-4-ylamino)-1,3-thiazole-4-carboxylate. It is also related to or classified as aromatic carboxylic acid , thiazoles .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O</smiles> is an icosapentaenoic acid having five cis-double bonds at positions 5, 8, 11, 14 and 17. It has a role as a nutraceutical, a micronutrient, an antineoplastic agent, an antidepressant, a Daphnia galeata metabolite, a mouse metabolite, an anticholesteremic drug and a fungal metabolite. It is an icosapentaenoic acid and an omega-3 fatty acid. It is a conjugate acid of an all-cis-5,8,11,14,17-icosapentaenoate.


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


The molecule <smiles>CCOC(=O)C1=CC(N)=C(NC2CCCCC2)C=C1</smiles> <smiles>CCOC(=O)C1=CC(N)=C(NC2CCCCC2)C=C1</smiles> is an ethyl ester resulting from the formal condensation of the carboxy group of 3-amino-4-(cyclohexylamino)benzoic acid with ethanol. It is a potent inhibitor of ferroptosis, a distinct non-apoptotic form of cell death caused by lipid peroxidation. It is also a radical-trapping antioxidant and has the ability to reduce the accumulation of lipid peroxides and chain-carrying peroxyl radicals. It has the role of ferroptosis inhibitor . It has the role of antioxidant . It has the role of antifungal agent . It has the role of radical scavenger . It has the role of neuroprotective agent . It has the role of radiation protective agent . It is also related to or classified as ethyl ester  .  It is also related to or classified as primary arylamine  . It is also related to or classified as substituted aniline .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CC4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CC4</smiles> is N-[(4R,7R,8S)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methoxybenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O.[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O</smiles> <smiles>O.[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O</smiles> is the hydrate that is the monohydrate of the cephalosporin cefadroxil. It is also related to or classified as hydrate .


The molecule <smiles>CC(=O)OC1=C(C=CC=C1OC)OC</smiles> is an acetate ester that is phenyl acetate substituted by methoxy groups at positions 2 and 6 respectively. It is a dimethoxybenzene and a member of phenyl acetates. It derives from a phenyl acetate.


The molecule <smiles>Nc1c(N[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)[nH]c(=O)[nH]c1=O</smiles> <smiles>Nc1c(N[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)[nH]c(=O)[nH]c1=O</smiles> is the dianion resulting from the removal of two protons from the phosphate group of 5-amino-6-(5-phospho-D-ribosylamino)uracil. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC(CCCN(CC)CC)NC1=NC(=CC(NC2=CC=3C(=NC(=CC3N)C)C=C2)=N1)C</smiles> <smiles>CC(CCCN(CC)CC)NC1=NC(=CC(NC2=CC=3C(=NC(=CC3N)C)C=C2)=N1)C</smiles> is an aminopyrimidine that is 6-methylpyrimidine-2,4-diamine in which the amino groups at positions 2 and 4 are substituted by 5-(diethylamino)pentan-2-yl and 4-amino-2-methylquinolin-6-yl groups respectively. An inhibitor of the signalling G-protein known as RAC1 (Ras-related C3 botulinum toxin substrate 1). It has the role of EC 3.6.5.2 (small monomeric GTPase) inhibitor . It has the role of antiviral agent . It has the role of muscarinic antagonist . It has the role of apoptosis inducer . It is also related to or classified as aminoquinoline  . It is also related to or classified as aminopyrimidine , primary amino compound , secondary amino compound , tertiary amino compound .


The molecule <smiles>CC1=C(CCOP(O)(O)=O)SC=[N+]1CC1=C(N)N=C(C)N=C1</smiles> <smiles>CC1=C(CCOP(O)(O)=O)SC=[N+]1CC1=C(N)N=C(C)N=C1</smiles> is A thiamine phosphate that is thiamin(1+) in which the hydroxy group is replaced by a phosphate group. It has the role of Arabidopsis thaliana metabolite . It has the role of mammalian metabolite . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is a conjugate acid of thiamine(1+) monophosphate(1-) . It is also related to or classified as thiamine phosphate , vitamin B1 .


The molecule <smiles>[O-]C(=O)C=N</smiles> <smiles>[O-]C(=O)C=N</smiles> is the carboxylate anion of 1,2-didehydroglycine. It is also related to or classified as carboxylic acid anion  .


The molecule <smiles>CCOC(=O)C1=CC(NCC2=CC=CC=C2)=C(NC2CCCCC2)C=C1</smiles> <smiles>CCOC(=O)C1=CC(NCC2=CC=CC=C2)=C(NC2CCCCC2)C=C1</smiles> is an ethyl ester resulting from the formal condensation of the carboxy group of 3-(benzylamino)-4-(cyclohexylamino)benzoic acid with ethanol. It is a potent inhibitor of ferroptosis induced by erastin in HT-1080 human fibrosarcoma cells (EC50 = 6 nM). It has the role of ferroptosis inhibitor . Its functional parent is ferrostatin-1 . It is also related to or classified as diamine  . It is also related to or classified as ethyl ester  . It is also related to or classified as substituted aniline , secondary amino compound .


The molecule <smiles>CCC(CC/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)[O-])O)O)O</smiles> is a leukotriene anion that is the conjugate base of 18-hydroxyleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 18-hydroxyleukotriene B4.


The molecule <smiles>C=1(C=CC=CC1NC(=O)/C=C/C=2C=CC=CC2)SCCC[NH+](C)C</smiles> <smiles>C=1(C=CC=CC1NC(=O)/C=C/C=2C=CC=CC2)SCCC[NH+](C)C</smiles> is an ammonium ion derivative that is the conjugate acid of cinanserin, obtained by the protonation of the tertiary amino group. It is the major microspecies at pH 7.3. It is a conjugate acid of cinanserin . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2O[C@@H]([C@@H]([C@@H]([C@H]2O)O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)CO)O[C@@H]4O[C@H]([C@H]([C@H]([C@@H]4O)O)O)C)NC(=O)C)O[C@@H]5[C@H]([C@H](O[C@@H]([C@@H]5O)CO)O)NC(=O)C</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2O[C@@H]([C@@H]([C@@H]([C@H]2O)O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)CO)O[C@@H]4O[C@H]([C@H]([C@H]([C@@H]4O)O)O)C)NC(=O)C)O[C@@H]5[C@H]([C@H](O[C@@H]([C@@H]5O)CO)O)NC(=O)C</smiles> is A branched amino pentasaccharide comprising a linear chain of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-alpha-D-galactosaminyl residues, linked (2->3), (1->4) and (1->3) respectively, with an alpha-L-fucosyl residue linked to the N-acetyl-beta-D-glucosaminyl residue. Its functional parent is alpha-L-Fucp-(1->3)-[beta-D-Galp(1->4)]-beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc . It is also related to or classified as amino pentasaccharide .


The molecule <smiles>C1=C(C(=C(C(=C1Cl)Cl)[N+](=O)[O-])Cl)Cl</smiles> is a C-nitro compound that is nitrobenzene in which the four hydrogens located ortho- and para- to the nitro group have been replaced by chlorines. A fungicide used to control dry rot, it is no longer approved for use within the European Union. It has a role as an antifungal agrochemical. It is a C-nitro compound, a tetrachlorobenzene and an aromatic fungicide. It derives from a 1,2,4,5-tetrachlorobenzene.


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


The molecule <smiles>[NH3+][C@@H]([C@H](O)COP([O-])([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H]([C@H](O)COP([O-])([O-])=O)C([O-])=O</smiles> is conjugate base of 4-(phosphonooxy)-L-threonine. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>Cn1sccc1=O</smiles> <smiles>Cn1sccc1=O</smiles> is A 1,2-thazole that is 4-isothiazolin-3-one bearing a methyl group on the nitrogen atom. It is a powerful biocide and preservative and is the minor active ingredient in the commercial product Kathon(TM). It has the role of antimicrobial agent . It has the role of antifungal agent . It has the role of antifouling biocide . It is also related to or classified as 1,2-thiazoles .


The molecule <smiles>[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1[NH+](C)CC[C@@]23c45</smiles> <smiles>[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1[NH+](C)CC[C@@]23c45</smiles> is the conjugate acid of morphine arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of morphine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C[C@H]1O[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)C1=O</smiles> <smiles>C[C@H]1O[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)C1=O</smiles> is A UDP-amino sugar compound having 2-acetamido-2,6-dideoxy-beta-D-xylo-hexopyranosyl-4-ulose as the sugar residue. Its functional parent is UDP-D-glucosamine . It is a conjugate acid of UDP-2-acetamido-4-dehydro-2,6-dideoxy-beta-D-glucose(2-) . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as UDP-amino sugar .


The molecule <smiles>CC(=O)NC1=CC(=O)[C@]2([C@@H]([C@H]1O)O2)CO</smiles> is a member of the class of cyclohexenones that is (1R,5S,6R)-4-amino-5-hydroxy-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one in which one of the amino hydrogens is replaced by an acetyl group. It has a role as a bacterial metabolite. It is an acetamide, an epoxide, a member of cyclohexenones, an enone, an oxabicycloalkane, a primary alcohol and a tertiary alcohol.


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


The molecule <smiles>[H]C(=CC(=O)NCCCCNC(N)=[NH2+])C1=CC=C(O)C=C1</smiles> <smiles>[H]C(=CC(=O)NCCCCNC(N)=[NH2+])C1=CC=C(O)C=C1</smiles> is A guanidinium ion obtained by protonation of the imino nitrogen of N-(4-guanidinobutyl)-4-hydroxycinnamamide. It is a conjugate acid of p-coumaroylagmatine . It is also related to or classified as guanidinium ion  .


The molecule <smiles>CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)O)O</smiles> is a member of the class of benzochromenones that is benzo[g]chromen-4-one carrying two additional hydroxy substituents at positions 5 and 6 as well as methyl and methoxy substituents at positions 2 and 8 respectively. An orange polyketide pigment that is a common intermediate in many different fungal biosynthetic pathways. It has a role as a fungal metabolite, a biological pigment and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a benzochromenone, a polyketide, an aromatic ether and a member of phenols. It is a conjugate acid of a rubrofusarin(1-).


The molecule <smiles>[Cl-].CCN(CC)c1ccc2c(-c3ccccc3C(O)=O)c3ccc(cc3oc2c1)=[N+](CC)CC</smiles> <smiles>[Cl-].CCN(CC)c1ccc2c(-c3ccccc3C(O)=O)c3ccc(cc3oc2c1)=[N+](CC)CC</smiles> is an organic chloride salt having N-[9-(2-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]-N-ethylethanaminium as the counterion. An amphoteric dye commonly used as a fluorochrome. It has the role of fluorescent probe . It has the role of fluorochrome . It has the role of histological dye . It is also related to or classified as organic chloride salt , xanthene dye .


The molecule <smiles>CCCCCCCCCCCCC1=C(OC(C)=O)C(=O)c2ccccc2C1=O</smiles> <smiles>CCCCCCCCCCCCC1=C(OC(C)=O)C(=O)c2ccccc2C1=O</smiles> is an acetate ester consisting of 1,4-naphthoquinone bearing acetoxy and dodecyl substituents at positions 2 and 3 respectively. It has the role of acaricide . It has the role of mitochondrial cytochrome-bc1 complex inhibitor .  It is also related to or classified as acetate ester  . It is also related to or classified as 1,4-naphthoquinones .


The molecule <smiles>CC(=O)O[C@@H]1CC2[C@]([C@H](C[C@H](C2(C)C)O)O)(C3[C@@]1(C4=CC(=O)O[C@H]([C@]4(CC3)C)C5=COC=C5)C)C</smiles> <smiles>CC(=O)O[C@@H]1CC2[C@]([C@H](C[C@H](C2(C)C)O)O)(C3[C@@]1(C4=CC(=O)O[C@H]([C@]4(CC3)C)C5=COC=C5)C)C</smiles> is acetic acid [(1R,4bR,5R,8R,10S,10aS,12aS)-1-(3-furanyl)-8,10-dihydroxy-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f][2]benzopyran-5-yl] ester. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O[C@@]12[C@]([C@]3([C@](CC1)([C@@H](O)CC3)C)[H])(CCC=4[C@]2(C)C=CC(=O)C4)[H]</smiles> <smiles>O[C@@]12[C@]([C@]3([C@](CC1)([C@@H](O)CC3)C)[H])(CCC=4[C@]2(C)C=CC(=O)C4)[H]</smiles> is 9,17beta-hydroxy-androsta-1,4-dien-3-one. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)OP(=O)(O)OC[C@H]([C@H]([C@H](CO)O)O)O)O)O</smiles> is a disaccharide phosphate consisting of alpha-D-galactosyl-(1->3)-alpha-D-glucose having a D-ribitol-5-phosphate moiety attached at the 2-position of the galactose via a phosphodiester linkage. It derives from a ribitol.


The molecule <smiles>[Na+].[H][C@]12SCC(C[n+]3ccccc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C([O-])=O)\c1csc(N)n1)C([O-])=O</smiles> <smiles>[Na+].[H][C@]12SCC(C[n+]3ccccc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C([O-])=O)\c1csc(N)n1)C([O-])=O</smiles> is an organic sodium salt that is the nmonosodium salt of ceftazidime, a cephalosporin having 7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino and 3-pyridinium-1-ylmethyl side-groups. It is also related to or classified as organic sodium salt .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCc1ccc(s1)-n1nc2c3ccccc3[nH]cc2c1=O</smiles> <smiles>CCCCc1ccc(s1)-n1nc2c3ccccc3[nH]cc2c1=O</smiles> is A pyrazoloquinoline that is 2,5-dihydropyrazolo[4,3-c]quinolin-3-one which is substituted at position 2 by a 5-butyl-2-thienyl group. It is also related to or classified as thiophenes , pyrazoloquinoline .


The molecule <smiles>Cn1sc(Cl)cc1=O</smiles> <smiles>Cn1sc(Cl)cc1=O</smiles> is A 1,2-thiazole that is 4-isothiazolin-3-one bearing a methyl group on the nitrogen atom and a chlorine at C-5. It is a powerful biocide and preservative and is the major active ingredient in the commercial product Kathon(TM). It has the role of antimicrobial agent . It has the role of xenobiotic . It has the role of environmental contaminant . Its functional parent is methylisothiazolinone . It is also related to or classified as organochlorine compound  . It is also related to or classified as 1,2-thiazoles .


The molecule <smiles>C1[C@H](C[NH2+][C@H]1C(=O)[O-])O</smiles> is zwitterionic form of cis-4-hydroxy-D-proline having an anionic carboxy group and a protonated amino group. It is a tautomer of a cis-4-hydroxy-D-proline.


The molecule <smiles>Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1[O-]</smiles> <smiles>Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1[O-]</smiles> is the 3-oxoanion of kaempferol. It is also related to or classified as flavonol oxoanion  .


The molecule <smiles>Oc1cc(nc2ccccc12)C([O-])=O</smiles> <smiles>Oc1cc(nc2ccccc12)C([O-])=O</smiles> is A quinolinemonocarboxylate that is the conjugate base of kynurenic acid. It has the role of human metabolite . It is also related to or classified as quinolinemonocarboxylate .


The molecule <smiles>C(=[NH2+])(NCCC[C@@H](C(=O)N1[C@H](C(N2[C@H](C(=O)NCC(N[C@H](C(N[C@H](C(=O)N3[C@H](C(=O)[O-])CCC3)CO)=O)CC=4C=CC=CC4)=O)CCC2)=O)CCC1)[NH3+])N</smiles> <smiles>C(=[NH2+])(NCCC[C@@H](C(=O)N1[C@H](C(N2[C@H](C(=O)NCC(N[C@H](C(N[C@H](C(=O)N3[C@H](C(=O)[O-])CCC3)CO)=O)CC=4C=CC=CC4)=O)CCC2)=O)CCC1)[NH3+])N</smiles> is A peptide cation obtained by deprotonation of the carboxy group and protonation of the primary amino and guanidino groups of [des-Phe(8), des-Arg(9)]-bradykinin. It is the major species at pH 7.3. It is a conjugate acid of [des-Phe(8), des-Arg(9)]-bradykinin . It is also related to or classified as peptide cation .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC4=C(C=C3)OCO4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC4=C(C=C3)OCO4</smiles> is N-[(5S,6S,9R)-8-[1,3-benzodioxol-5-yl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])(C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2</smiles> <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])(C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2</smiles> is A 3-hydroxy-5alpha-pregnan-20-one in which the hydroxy group at position 3 has alpha-configuration. It is a metabolite of the sex hormone progesterone and used for the treatment of postpartum depression in women. It has the role of antidepressant . It has the role of sedative . It has the role of intravenous anaesthetic . It has the role of GABA modulator . It has the role of human metabolite . It is also related to or classified as 3-hydroxy-5alpha-pregnan-20-one  .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4O)O</smiles> is a 4-hydroxy steroid that is estrone substituted by a hydroxy group at position 4. It has a role as an estrogen, a human urinary metabolite and a carcinogenic agent. It is a 4-hydroxy steroid, a 17-oxo steroid, a 3-hydroxy steroid and a catechol. It derives from an estrone.


The molecule <smiles>[H]C(=O)O[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(O)=O)=C(CSc3nnnn3C)CS[C@]12[H])c1ccccc1</smiles> <smiles>[H]C(=O)O[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(O)=O)=C(CSc3nnnn3C)CS[C@]12[H])c1ccccc1</smiles> is A cephalosporin compound having (R)-O-formylmandelamido and N-methylthiotetrazole side groups. It is used (as the sodium salt) as a progrug for cefamandole. It has the role of antibacterial agent . It has the role of prodrug . Its functional parent is cefamandole . It is a conjugate acid of O-formylcefamandole(1-) . It is also related to or classified as cephalosporin  . It is also related to or classified as formate ester .


The molecule <smiles>CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C</smiles> <smiles>CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C</smiles> is A triazole insecticide that is 1H-1,2,4-triazole which is substituted at positions 1, 3, and 5 by N,N-dimethylaminocarbonyl, tert-butyl, and (2-ethoxy-2-oxoethyl)sulfanediyl groups, respectively. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It is also related to or classified as ethyl ester  . It is also related to or classified as aryl sulfide , triazole insecticide .


The molecule <smiles>N[C@@H](Cc1ccc(O)c(F)c1)C(O)=O</smiles> <smiles>N[C@@H](Cc1ccc(O)c(F)c1)C(O)=O</smiles> is 3-fluoro-L-tyrosine.  It is also related to or classified as 3-fluorotyrosine  . It is also related to or classified as L-tyrosine derivative , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 2-fluoro-N-[(5R,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CCCCCCCC)CCCN(CCCCCCCCCCCC)CCCCCCCCCCCC</smiles> <smiles>C(CCCCCCCC)CCCN(CCCCCCCCCCCC)CCCCCCCCCCCC</smiles> is A tertiary amine consisting of three dodecyl groups attached to a central nitrogen. It has the role of ionophore . It has the role of mouse metabolite . It has the role of rat metabolite . It is also related to or classified as tertiary amine  .


The molecule <smiles>CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC</smiles> <smiles>CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC</smiles> is an amphipathic bisbiguanide with a structure consisting of two (2-ethylhexyl)guanide units linked by a hexamethylene bridge. It has the role of antibacterial agent . It is also related to or classified as biguanides .


The molecule <smiles>C[C@@]12CC[C@@]3([C@H]4CC=C5[C@H]([C@@]4(CC[C@]3([C@@H]1CC(CC2)(C)C)C)C)CC[C@@H](C5(C)C)O)C</smiles> is a pentacyclic triterpenoid that is picene which has been fully hydrogenated except for a double bond between the 4a and 5 positions and is substituted by methyl groups at the 4, 4, 6bbeta, 8abeta, 11, 11, 12balpha and 14bbeta positions, and by a hydroxy group at the 3beta position. It is a pentacyclic triterpenoid and a secondary alcohol.


The molecule <smiles>CC(=O)N[C@@H]1C(O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O</smiles> <smiles>CC(=O)N[C@@H]1C(O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O</smiles> is A carbohydrate acid derivative that is D-mannopyranuronic acid in which the hydroxy group at position 2 is substituted by an acetamido group. Its functional parent is D-mannonic acid . It is also related to or classified as carbohydrate acid derivative .


The molecule <smiles>OC(=O)C=N</smiles> <smiles>OC(=O)C=N</smiles> is A dehydroamino acid derived from glycine. It has the role of Escherichia coli metabolite . It is a conjugate acid of dehydroglycinate .  It is also related to or classified as imine  . It is also related to or classified as dehydroamino acid .


The molecule <smiles>S1C(C=2C=C(NC(=O)C2C#N)C=3OC=CC3)=CC=C1</smiles> <smiles>S1C(C=2C=C(NC(=O)C2C#N)C=3OC=CC3)=CC=C1</smiles> is 6-(2-furyl)-2-hydroxy-4-(2-thienyl)nicotinonitrile. It is also related to or classified as nitrile  . It is also related to or classified as pyridines .


The molecule <smiles>C1=C(C=CC(=C1)C)SC</smiles> <smiles>C1=C(C=CC(=C1)C)SC</smiles> is an aryl sulfide that is thioanisole in which the hydrogen at the para position has been replaced by a methyl group. It is also related to or classified as toluenes , aryl sulfide .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (12Z,15Z,18Z,21Z)-tetracosatetraenoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (12Z,15Z,18Z,21Z)-tetracosatetraenoyl-CoA(4-).


The molecule <smiles>NC(CC1=CC2=CC=CC=C2C=C1)C(O)=O</smiles> <smiles>NC(CC1=CC2=CC=CC=C2C=C1)C(O)=O</smiles> is an alanine derivative that is alanine substituted by a naphthalen-2-yl group at position 3. It is also related to or classified as alanine derivative , naphthalenes , non-proteinogenic alpha-amino acid .


The molecule <smiles>N[C@@H](CC1=CC2=CC=CC=C2C=C1)C(O)=O</smiles> <smiles>N[C@@H](CC1=CC2=CC=CC=C2C=C1)C(O)=O</smiles> is A 3-naphthalen-2-ylalanine that has L-confliguration. It is also related to or classified as 3-naphthalen-2-ylalanine  .


The molecule <smiles>COC1=C(C(=CC=C1)OCC2=CC=C(C=C2)Cl)C#N</smiles> <smiles>COC1=C(C(=CC=C1)OCC2=CC=C(C=C2)Cl)C#N</smiles> is 2-[(4-chlorophenyl)methoxy]-6-methoxybenzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as benzenes .


The molecule <smiles>c1cnc2ncoc2c1</smiles> <smiles>c1cnc2ncoc2c1</smiles> is oxazolo[4,5-b]pyridine. It is also related to or classified as mancude organic heterobicyclic parent , oxazolopyridine .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCCCC([O-])=O</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCCCC([O-])=O</smiles> is A very long-chain fatty acid anion that is the conjugate base of gondoic acid, formed by deprotonation of the carboxylic acid group. It has the role of plant metabolite . It has the role of human metabolite .  It is also related to or classified as icosenoate  .  It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as icosanoid anion , unsaturated fatty acid anion .


The molecule <smiles>COc1cc(CCCO)cc2cc(oc12)-c1ccc2OCOc2c1</smiles> <smiles>COc1cc(CCCO)cc2cc(oc12)-c1ccc2OCOc2c1</smiles> is A member of the class of 1-benzofurans that is 1-benzofuran substituted by a methoxy group at position 7, a 1,3-benzodioxol-5-yl group at position 2 and a 3-hydroxypropyl group at position 5. It has been isolated from Styrax agrestis. 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 aromatic ether , benzodioxoles , 1-benzofurans .


The molecule <smiles>CC1=C(C(=O)C2=CC(=C(C(=C2C1=O)[O-])C(C)(CCC=C(C)C)C=C)O)OC</smiles> is an organic anion that is the conjugate base of 6-linalyl-2-O,3-dimethylflaviolin, obtained by deprotonation of the 7-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 6-linalyl-2-O,3-dimethylflaviolin.


The molecule <smiles>CNC(=O)Oc1cc(C)cc(C)c1</smiles> <smiles>CNC(=O)Oc1cc(C)cc(C)c1</smiles> is XMC. It has the role of agrochemical . It has the role of carbamate insecticide . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is 3,5-xylenol . Its functional parent is methylcarbamic acid . It is also related to or classified as carbamate ester .


The molecule <smiles>C=1(C(=CC=CC1)Cl)C=2C(=C(C=CC2)O)O</smiles> <smiles>C=1(C(=CC=CC1)Cl)C=2C(=C(C=CC2)O)O</smiles> is A hydroxybiphenyl that is catechol in which the hydrogen at position 3 has been replaced by a 2-chlorophenyl group. Its functional parent is biphenyl-2,3-diol . It is also related to or classified as hydroxybiphenyls  . It is also related to or classified as catechols  . It is also related to or classified as monochlorobenzenes .


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


The molecule <smiles>Cl.Cl.C=1C(=C(C=C2C1CCN3C[C@@H]([C@@](C[C@@]23[H])([H])C[C@@]4([H])NCCC=5C4=CC(=C(C5)OC)OC)CC)OC)OC.O</smiles> <smiles>Cl.Cl.C=1C(=C(C=C2C1CCN3C[C@@H]([C@@](C[C@@]23[H])([H])C[C@@]4([H])NCCC=5C4=CC(=C(C5)OC)OC)CC)OC)OC.O</smiles> is A hydrate that is the monohydrate of the dihydrochloride salt of emetine. It has the role of emetic . It has the role of anticoronaviral agent . It has the role of antiviral agent . It has the role of antineoplastic agent . It has the role of antiprotozoal drug . It has the role of antimalarial . It has the role of protein synthesis inhibitor . It has the role of autophagy inhibitor . It is also related to or classified as hydrate , hydrochloride .


The molecule <smiles>[C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)OCCCC2=CC=3C=C(C=4C=CC5=C(C4)OCO5)OC3C(=C2)OC)CO)O)O</smiles> <smiles>[C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)OCCCC2=CC=3C=C(C=4C=CC5=C(C4)OCO5)OC3C(=C2)OC)CO)O)O</smiles> is A beta-D-glucoside that is egonol in which the hydroxy hydrogen has been replaced by a beta-D-glucosyl residue. It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of fungal metabolite . It has the role of rat metabolite . Its functional parent is egonol . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as aromatic ether , benzodioxoles , 1-benzofurans , monosaccharide derivative , biaryl .


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


The molecule <smiles>CCCCC(N)C(O)=O</smiles> <smiles>CCCCC(N)C(O)=O</smiles> is an alpha-amino acid that is caproic acid substituted by an amino group at position 2. Its functional parent is hexanoic acid . It is also related to or classified as non-proteinogenic alpha-amino acid .


The molecule <smiles>COC1=C(C=C(C(=C1)C(=O)OCC(=O)NC2=C(C=C(C=N2)Cl)Cl)NC(=O)C3=CC=CO3)OC</smiles> <smiles>COC1=C(C=C(C(=C1)C(=O)OCC(=O)NC2=C(C=C(C=N2)Cl)Cl)NC(=O)C3=CC=CO3)OC</smiles> is 2-[[2-furanyl(oxo)methyl]amino]-4,5-dimethoxybenzoic acid [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] ester. It is also related to or classified as furans , aromatic amide .


The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@H](CCCCO1)C)[C@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@H](CCCCO1)C)[C@H](C)CO)C</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC=C(C=C1)C2=NC(C3=C(N2)N(C(=O)NC3=O)C4=CC=C(C=C4)F)(C(F)(F)F)C(F)(F)F</smiles> <smiles>CC1=CC=C(C=C1)C2=NC(C3=C(N2)N(C(=O)NC3=O)C4=CC=C(C=C4)F)(C(F)(F)F)C(F)(F)F</smiles> is 1-(4-fluorophenyl)-7-(4-methylphenyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.  It is also related to or classified as monofluorobenzenes  . It is also related to or classified as pyrimidopyrimidine .


The molecule <smiles>CC(C)[C@@H]1CC\C(C)=C\CCC(C)(O)\C=C\1</smiles> <smiles>CC(C)[C@@H]1CC\C(C)=C\CCC(C)(O)\C=C\1</smiles> is A sesquiterpenoid that is cyclodeca-2,7-diene substituted by methyl, hydroxy, isoproyl, and methyl groups at positions 1, 1, 4S and 7, respectively. It has the role of volatile oil component . It is also related to or classified as tertiary allylic alcohol  . It is also related to or classified as sesquiterpenoid , carbocyclic compound .


The molecule <smiles>C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1N</smiles> <smiles>C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1N</smiles> is A UDP-amino sugar having 2-acetamido-4-amino-2,4,6-trideoxy-D-glucose as the sugar component. Its functional parent is UDP-D-glucosamine . It is a conjugate acid of UDP-2-acetamido-4-amino-2,4,6-trideoxy-D-glucose(1-) . It is also related to or classified as UDP-amino sugar .


The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CCCCC(C1)NC4=C(C(=O)N[C@@H](C(=O)N/C=C/C=5C6=C(C=CC=C6)NC5)C)C=CC=C4)C)C)CC(C)C</smiles> <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CCCCC(C1)NC4=C(C(=O)N[C@@H](C(=O)N/C=C/C=5C6=C(C=CC=C6)NC5)C)C=CC=C4)C)C)CC(C)C</smiles> is Aspochalamin D. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)NC(=O)CO)O)O)O</smiles> is an N-acylglucosamine where the N-acyl group is specified as glycoloyl and the configuration of the glucosamine is beta-D. It has a role as an epitope. It is a N-acyl-hexosamine, an amino monosaccharide and a N-acylglucosamine.


The molecule <smiles>C=1C(=CC=CC1)COC(N[C@H](C(N[C@H](C(N[C@H](/C=C/C(OCC)=O)C[C@H]2C(NCC2)=O)=O)CC=3C=CC=CC3)=O)COC(C)(C)C)=O</smiles> <smiles>C=1C(=CC=CC1)COC(N[C@H](C(N[C@H](C(N[C@H](/C=C/C(OCC)=O)C[C@H]2C(NCC2)=O)=O)CC=3C=CC=CC3)=O)COC(C)(C)C)=O</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of N-[(benzyloxy)carbonyl]-O-tert-butyl-L-serine with the primary amino group of ethyl (2E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-(L-phenylalanylamino)pent-2-enoate. It is a potent enterovirus 3C protease inhibitor with EC50 of 180 nM against enterovirus 71 (EV71) and 60 nM against human rhinovirus 14 in a live virus-cell-based assay. It has the role of EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor . It has the role of anticoronaviral agent . It has the role of antiviral agent . It is also related to or classified as secondary carboxamide  . It is also related to or classified as ethyl ester  . It is also related to or classified as ether  . It is also related to or classified as enoate ester  . It is also related to or classified as pyrrolidin-2-ones  . It is also related to or classified as L-serine derivative , L-phenylalanine derivative , benzyl ester .


The molecule <smiles>FC(F)(F)C=1NC(=C(C1)C(O)=O)C</smiles> <smiles>FC(F)(F)C=1NC(=C(C1)C(O)=O)C</smiles> is PQH.  It is also related to or classified as carboxylic acid  . It is also related to or classified as pyrroles .


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=NC=C3)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=NC=C3)C</smiles> is 1-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O(C(=O)CCCCCC/C=C/C/C=C/C\C=C\CCCCC)C</smiles> <smiles>O(C(=O)CCCCCC/C=C/C/C=C/C\C=C\CCCCC)C</smiles> is Dihomo-I3-linolenic acid methyl ester. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCCO</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCCO</smiles> is A long chain fatty alcohol that is octadecanol containing a double bond located at position 9 (the Z-geoisomer). It has the role of metabolite . It has the role of nonionic surfactant . It is also related to or classified as long-chain primary fatty alcohol  . It is also related to or classified as fatty alcohol 18:1  .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as myristoyl and oleoyl respectively. It is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine and a tetradecanoate ester. It derives from an oleic acid. It is a tautomer of a 1-myristoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion.


The molecule <smiles>[NH2+]=C1NC2[C@H]3[C@H]4C5(O)O[C@H]([C@@]4(CO)O)[C@H](O)[C@]3([C@@H]5O2)N1</smiles> <smiles>[NH2+]=C1NC2[C@H]3[C@H]4C5(O)O[C@H]([C@@]4(CO)O)[C@H](O)[C@]3([C@@H]5O2)N1</smiles> is candidate tetrodotoxin biosynthetic intermediate isolated from the Okinawan newt Cynops ensicauda popei in Kudo et al. 2014. It is also related to or classified as organic molecular entity .


The molecule <smiles>O[C@@H]1CO[C@H](C[C@H]1c1ccc(O)c(O)c1)c1ccc(O)cc1</smiles> <smiles>O[C@@H]1CO[C@H](C[C@H]1c1ccc(O)c(O)c1)c1ccc(O)cc1</smiles> is A norlignan that is a derivative of sugiresinol in which the aromatic ring B has an additional hydroxy substituent. Its functional parent is sugiresinol . It is also related to or classified as norlignan .


The molecule <smiles>CCCCC1=C2CCCC2=C3C4=C(C(=NC=N4)SCCN(C)C)SC3=N1</smiles> <smiles>CCCCC1=C2CCCC2=C3C4=C(C(=NC=N4)SCCN(C)C)SC3=N1</smiles> is LSM-22688. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>[H][C@@]12CC[C@@](C)(C=C)[C@@H](C(C)=C)[C@]1([H])C2(C)C</smiles> <smiles>[H][C@@]12CC[C@@](C)(C=C)[C@@H](C(C)=C)[C@]1([H])C2(C)C</smiles> is A carbobicyclic compound that is 7,7-dimethylbicyclo[4.1.0]heptane substituted by prop-1-en-2-yl, ethenyl and methyl groups at positions 2, 3 and 3, respectively (the 1R,2R,3S,6R-stereoisomer). It is a sesquiterpene isolated from the leaves of several plant species. It has the role of volatile oil component . It is also related to or classified as a bicycloelemene  . It is also related to or classified as sesquiterpene  . It is also related to or classified as carbobicyclic compound .


The molecule <smiles>OCCC1=CC=C(O)C=C1</smiles> <smiles>OCCC1=CC=C(O)C=C1</smiles> is A phenol substituted at position 4 by a 2-hydroxyethyl group. It has the role of geroprotector . It has the role of antioxidant . It has the role of cardiovascular drug . It has the role of anti-arrhythmia drug . It has the role of protective agent . It has the role of plant metabolite . It has the role of fungal metabolite . Its functional parent is 2-phenylethanol . It is also related to or classified as phenols  .


The molecule <smiles>C(CC[NH2+]CCC[NH3+])C[NH2+]CCC[NH3+]</smiles> is an ammonium ion obtained by the protonation of all four amino groups of spermine. It has a role as a human metabolite and a fundamental metabolite. It is a conjugate acid of a spermine.


The molecule <smiles>O1C(O)[C@H](OC(C(C)(C)O)=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-]</smiles> <smiles>O1C(O)[C@H](OC(C(C)(C)O)=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-]</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of 2''-O-(2-hydroxyisobutanoyl)-ADP-D-ribose; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>CCCC[C@H](N)C([O-])=O</smiles> <smiles>CCCC[C@H](N)C([O-])=O</smiles> is an L-alpha-amino acid anion that is the  conjugate base of L-norleucine. Its functional parent is hexanoate . It is also related to or classified as L-alpha-amino acid anion  .


The molecule <smiles>[H][C@@]1(CC[C@]2(C)C[C@@]3([H])C(C[C@@]12[H])=C(C)[C@@]12CC[C@@H](C)[C@]1([H])CC[C@@]32C)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@]2(C)C[C@@]3([H])C(C[C@@]12[H])=C(C)[C@@]12CC[C@@H](C)[C@]1([H])CC[C@@]32C)C(C)C</smiles> is A sesterterpene produced by a sesterterpene synthase gene identified in the plant Arabidopsis thaliana. It has the role of Arabidopsis thaliana metabolite .  It is also related to or classified as sesterterpene  . It is also related to or classified as carbopentacyclic compound .


The molecule <smiles>CCCCCCCCCCCC(O)CC(=O)N[C@H]1C(O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCCCCCC)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>CCCCCCCCCCCC(O)CC(=O)N[C@H]1C(O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCCCCCC)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is UDP-2,3-bis(3-hydroxytetradecanoyl)-D-glucosamine. It has the role of Escherichia coli metabolite . Its functional parent is UDP-D-glucosamine . It is a conjugate acid of UDP-2,3-bis(3-hydroxytetradecanoyl)-D-glucosamine(2-) . It is also related to or classified as UDP-amino sugar .


The molecule <smiles>CC(=O)N[C@@H](Cc1cc(Cl)c(O)c(Cl)c1)C(O)=O</smiles> <smiles>CC(=O)N[C@@H](Cc1cc(Cl)c(O)c(Cl)c1)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 also related to or classified as dichlorobenzene  . It is also related to or classified as L-tyrosine derivative .


The molecule <smiles>CCCCCCCC(=O)OC/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(CCCC1(C)C)C</smiles> is an all-trans-retinyl ester obtained by formal condensation of the carboxy group of octanoic acid with the hydroxy group of all-trans-retinol. It derives from an octanoic acid.


The molecule <smiles>C1=C2CCN([C@](C2=C(C=3OCOC13)OC)([C@H](C=4C=CC(=C(C4C=O)OC)OC)OC(C)=O)[H])C</smiles> <smiles>C1=C2CCN([C@](C2=C(C=3OCOC13)OC)([C@H](C=4C=CC(=C(C4C=O)OC)OC)OC(C)=O)[H])C</smiles> is A benzylisoquinoline alkaloid that is 3-O-acetyl-4'-O-demethylpapaveroxine in which the phenolic hydroxy group has been converted to the corresponding methyl ether. An intermediate in the biosynthesis of noscarpine in the opium poppy, Papaver somniferum. It has the role of plant metabolite . Its functional parent is 3-O-acetyl-4'-O-demethylpapaveroxine .     It is also related to or classified as acetate ester  . It is also related to or classified as benzaldehydes , benzylisoquinoline alkaloid , organic heterotricyclic compound , aromatic ether , tertiary amino compound , cyclic acetal .


The molecule <smiles>CCCC[C@H]([NH3+])C([O-])=O</smiles> <smiles>CCCC[C@H]([NH3+])C([O-])=O</smiles> is an L-alpha-amino acid zwitterion obtained from L-2-aminohexanoic acid by transfer of a proton from the carboxy group to the amino group. It is the major species at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion  .


The molecule <smiles>CCCCOC(=O)CNC1=NNC(=NC1=O)SCC(=O)OCC</smiles> <smiles>CCCCOC(=O)CNC1=NNC(=NC1=O)SCC(=O)OCC</smiles> is 2-[[3-[(2-ethoxy-2-oxoethyl)thio]-5-oxo-2H-1,2,4-triazin-6-yl]amino]acetic acid butyl ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>[C@@H](C(=O)O)(C=C)N</smiles> <smiles>[C@@H](C(=O)O)(C=C)N</smiles> is A non-proteinogenic L-alpha-amino acid with a structure in which a vinyl group is bonded to the alpha-carbon of glycine. It has the role of EC 4.4.1.14 (1-aminocyclopropane-1-carboxylate synthase) inhibitor . It is also related to or classified as glycine derivative , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1C(O)C=2C3=C(C(=C(CC=C(C)C)C=C3)CC=C(C)C)NC2C(C=C)(C)C)C</smiles> <smiles>O=C1N[C@H](C(=O)N[C@H]1C(O)C=2C3=C(C(=C(CC=C(C)C)C=C3)CC=C(C)C)NC2C(C=C)(C)C)C</smiles> is Arestrictin A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C/C/1=C\\CC/C(=C/C[C@@H](CC1)C(=C)CO)/C</smiles> is a sesquiterpenoid resulting formally from germacrane by hydroxylation at C(12) together with dehydrogenation across the C(1)-C(10), C(4)-C(5) and C(11)-C(13) bonds. It derives from a hydride of a germacrene A.


The molecule <smiles>Fc1c(F)c(F)c(F)c(F)c1F</smiles> <smiles>Fc1c(F)c(F)c(F)c(F)c1F</smiles> is A member of the class of fluorobenzenes that is benzene in which all six hydrogen atom have been replaced by fluorine. It has the role of NMR solvent .  It is also related to or classified as fluorocarbon  . It is also related to or classified as fluorobenzenes .


The molecule <smiles>[Na+].[Na+].[Na+].[O-]C(=O)P([O-])([O-])=O</smiles> <smiles>[Na+].[Na+].[Na+].[O-]C(=O)P([O-])([O-])=O</smiles> is the trisodium salt of phosphonoformic acid. It is used as an antiviral agent in the treatment of cytomegalovirus retinitis (CMV retinitis, an inflamation of the retina that can lead to blindness) and as an alternative to ganciclovir for AIDS patients who require concurrent antiretroviral therapy but are unable to tolerate ganciclovir due to haematological toxicity. It has the role of antiviral drug . It is also related to or classified as organic sodium salt , one-carbon compound .


The molecule <smiles>Nc1ccc(cc1)\N=N\c1ccc(N)cc1</smiles> <smiles>Nc1ccc(cc1)\N=N\c1ccc(N)cc1</smiles> is azobenzene substituted at each of the phenyl 4-positions by an amino group. It has the role of carcinogenic agent . Its functional parent is azobenzene . It is also related to or classified as azobenzenes  . It is also related to or classified as primary arylamine  .


The molecule <smiles>O=C1C(OC)=CC(=O)C(=C1CCCCCCCCCCCC/C=C/C(=O)O)O</smiles> <smiles>O=C1C(OC)=CC(=O)C(=C1CCCCCCCCCCCC/C=C/C(=O)O)O</smiles> is Phlebiachrysoic acid B. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>[H][C@@]12CC(C)(C)[C@]1([H])CC\C(C)=C\CCC2=C</smiles> <smiles>[H][C@@]12CC(C)(C)[C@]1([H])CC\C(C)=C\CCC2=C</smiles> is A sesquiterpene with a [7.2.0]-bicyclic structure comprising fused 9- and 4-membered rings, with a cis-ring junction, a methylidene group at position 9, and methyl groups at positions 3, 11, and 11. It has the role of volatile oil component . It is also related to or classified as sesquiterpene  . It is also related to or classified as ortho-fused bicyclic hydrocarbon .


The molecule <smiles>C1CC(=O)N[C@@H]1C(=O)O</smiles> is an optically active form of 5-oxoproline having L-configuration. It has a role as an algal metabolite. It is a L-proline derivative, a non-proteinogenic L-alpha-amino acid and a 5-oxoproline. It is a conjugate acid of a 5-oxo-L-prolinate. It is an enantiomer of a 5-oxo-D-proline.


The molecule <smiles>CCOC=O</smiles> <smiles>CCOC=O</smiles> is A formate ester resulting from the formal condensation of formic acid with ethanol. It has the role of fumigant . It has the role of plant metabolite . It is also related to or classified as ethyl ester  . It is also related to or classified as formate ester .


The molecule <smiles>C1=C2CCN([C@](C2=C(C=3OCOC13)O)([C@H](C=4C=CC(=C(C4C=O)OC)OC)OC(C)=O)[H])C</smiles> <smiles>C1=C2CCN([C@](C2=C(C=3OCOC13)O)([C@H](C=4C=CC(=C(C4C=O)OC)OC)OC(C)=O)[H])C</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 the role of plant metabolite .    It is also related to or classified as phenols  . It is also related to or classified as acetate ester  . It is also related to or classified as benzaldehydes , benzylisoquinoline alkaloid , organic heterotricyclic compound , tertiary amino compound , cyclic acetal .


The molecule <smiles>C1(C(=C(C(=C(O1)/C(=C/C)/C)C)O)C)=O</smiles> <smiles>C1(C(=C(C(=C(O1)/C(=C/C)/C)C)O)C)=O</smiles> is A member of the class of nectriapyrones that is 2H-pyran-2-one which is substituted at positions 3, 4, 5 and 6 by methyl, hydroxy, methyl and but-2-en-2-yl groups, respectively. It is a secondary metabolite produced by Aspergillus fumigatus and inhibits germination of spores of the inducing Streptomyces rapamycinicus. It has the role of Aspergillus metabolite . It is also related to or classified as nectriapyrones , organic hydroxy compound .


The molecule <smiles>OC(=O)[C@@H]1Cc2cc(O)c(O)cc2N1</smiles> <smiles>OC(=O)[C@@H]1Cc2cc(O)c(O)cc2N1</smiles> is A 5,6-dihydroxyindoline-2-carboxylic acid with S stereochemistry at C-2. It has the role of metabolite . It is also related to or classified as 5,6-dihydroxyindoline-2-carboxylic acid  .


The molecule <smiles>CO[C@H]1CC(=O)[C@H]2C[C@@]34C(=O)N5[C@@H]6[C@H](C[C@]5(C(=O)N3[C@H]2[C@H]1O)SS4)C(=O)C[C@@H]([C@@H]6O)OC</smiles> is an organic disulfide isolated from the whole broth of the marine-derived fungus Exserohilum rostratum and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a bridged compound, a lactam, an organic disulfide, an organic heterohexacyclic compound, a secondary alcohol, a cyclic ketone, an ether and a diol.


The molecule <smiles>C1=C2CC[N+]3(C(C4=C([C@@H]([C@]3(C2=C(C=5OCOC15)O)[H])OC(C)=O)C=CC(=C4OC)OC)O)C</smiles> <smiles>C1=C2CC[N+]3(C(C4=C([C@@H]([C@]3(C2=C(C=5OCOC15)O)[H])OC(C)=O)C=CC(=C4OC)OC)O)C</smiles> is A quaternary ammonium ion that is (13S,14R)-1-hydroxy-13-O-acetyl-N-methylcanadine which carries a hydroxy group at position 8. Its functional parent is (13S,14R)-1-hydroxy-13-O-acetyl-N-methylcanadine . It is also related to or classified as quaternary ammonium ion  .


The molecule <smiles>C[C@@H]1CC[C@@H](C(C)=C)[C@]11CCC(C)=CC1</smiles> <smiles>C[C@@H]1CC[C@@H](C(C)=C)[C@]11CCC(C)=CC1</smiles> is A spiro compound that is 1,8-dimethyl-4-(prop-1-en-2-yl)spiro[4.5]decane that has been dehydrogenated to introduce a double bond at position 8-9 (the 1R,4S,5S isomer). It has the role of volatile oil component .  It is also related to or classified as sesquiterpene  . It is also related to or classified as spiro compound .


The molecule <smiles>OC1Oc2ccccc2NC1=O</smiles> <smiles>OC1Oc2ccccc2NC1=O</smiles> is A benzoxazine bearing hydroxy and oxo substituents at positions 2 and 3 respectively. It has the role of allelochemical . It has the role of plant metabolite . It is also related to or classified as lactam  . It is also related to or classified as lactol  . It is also related to or classified as benzoxazine .


The molecule <smiles>C1=CC(=CC=C1CCCCCCCCCCCCCCCCC(=O)[O-])O</smiles> is a monocarboxylic acid anion that is the conjugate base of 17-(4-hydroxyphenyl)heptadecanoic acid; major species at pH 7.3. It is a conjugate base of a 17-(4-hydroxyphenyl)heptadecanoic acid.


The molecule <smiles>[O-]C(=O)c1ccc(cc1)\N=N\c1ccc(cc1)S([O-])(=O)=O</smiles> <smiles>[O-]C(=O)c1ccc(cc1)\N=N\c1ccc(cc1)S([O-])(=O)=O</smiles> is A benzenesulfonate resulting from the deprotonation of both the carboxy group and the sulfo group of 4-carboxy-4'-sulfoazobenzene; the major species at pH 7.3. It is also related to or classified as azobenzenes  . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as benzenesulfonates  .


The molecule <smiles>O([C@@H]1[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(CCCCCCCCCCCCCCCCC)=O)[C@@H]([C@H]1O)O)CO)[C@H]2[C@H]3[C@H]([C@H]([C@H](O2)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)O)O)NC(C)=O)O[C@@]6(C[C@@H]([C@H]([C@@](O6)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O3</smiles> <smiles>O([C@@H]1[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(CCCCCCCCCCCCCCCCC)=O)[C@@H]([C@H]1O)O)CO)[C@H]2[C@H]3[C@H]([C@H]([C@H](O2)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)O)O)NC(C)=O)O[C@@]6(C[C@@H]([C@H]([C@@](O6)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O3</smiles> is A sialotetraosylceramide consisting of the disialoganglioside GM1 with a lactone ring formed between C-1 of the NeuNac residue and C-2 of the galactose residue proximal to the ceramide moiety. Its functional parent is ganglioside GM1 . It is also related to or classified as lactone  . It is also related to or classified as sialotetraosylceramide .


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


The molecule <smiles>COC(=O)CN1C=C(C2=CC=CC=C21)C=NNC(=O)COC3=CC=CC4=C3N=CC=C4</smiles> <smiles>COC(=O)CN1C=C(C2=CC=CC=C21)C=NNC(=O)COC3=CC=CC4=C3N=CC=C4</smiles> is 2-[3-[[[1-oxo-2-(8-quinolinyloxy)ethyl]hydrazinylidene]methyl]-1-indolyl]acetic acid methyl ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=NC=C3)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=NC=C3)C</smiles> is 1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O[C@@H]1CO[C@H](C[C@H]1c1ccc(O)cc1)c1ccc(O)cc1</smiles> <smiles>O[C@@H]1CO[C@H](C[C@H]1c1ccc(O)cc1)c1ccc(O)cc1</smiles> is A norlignan that is an isomer of agatharesinol in which the dihydroxypentene side chain is cyclised. Its functional parent is agatharesinol . It is also related to or classified as norlignan .


The molecule <smiles>N1(C2=C(C(N[C@@H](CC([O-])=O)C([O-])=O)=NC(=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])([O-])=O)[C@H](C3)O</smiles> <smiles>N1(C2=C(C(N[C@@H](CC([O-])=O)C([O-])=O)=NC(=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])([O-])=O)[C@H](C3)O</smiles> is (2S)-2-amino-2'-deoxyadenylo-succinate(4-). It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>OC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O</smiles> <smiles>OC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O</smiles> is A tetracosenoic acid having a cis-double bond at position 15. It is a conjugate acid of (15Z)-tetracosenoate . It is also related to or classified as tetracosenoic acid .


The molecule <smiles>[Na+].[Na+].[Na+].O=S1(=O)O[Au-3]2(OS(=O)(=O)S2)S1</smiles> <smiles>[Na+].[Na+].[Na+].O=S1(=O)O[Au-3]2(OS(=O)(=O)S2)S1</smiles> is an inorganic salt of sodium, the anion of which is the aurothiosulfate(3-) linear coordination complex. It has the role of allergen . It is also related to or classified as inorganic sodium salt .


The molecule <smiles>CCCCCCCCCCCCCCCCS(=O)(=O)CC(CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)CS(=O)(=O)CCCCCCCCCCCCCCCC</smiles> is a glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactose where the hydrogen of the anomeric OH group is substituted by a 3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl group. It is a glycoside, a sulfone and a disaccharide derivative.


The molecule <smiles>C1=C2CC[N+]3(CC4=C([C@@H]([C@]3(C2=C(C=5OCOC15)O)[H])OC(C)=O)C=CC(=C4OC)OC)C</smiles> <smiles>C1=C2CC[N+]3(CC4=C([C@@H]([C@]3(C2=C(C=5OCOC15)O)[H])OC(C)=O)C=CC(=C4OC)OC)C</smiles> is A quaternary ammonium ion that is (13S,14R)-1,13-dihydroxy-N-methylcanadine in which the alcoholic hydroxy group at position 13 has been converted into the corresponding acetate ester. Its functional parent is (13S,14R)-1,13-dihydroxy-N-methylcanadine . It is also related to or classified as quaternary ammonium ion  .


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)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)O)NC(=O)C)O)O)O</smiles> is an N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-D-galactosamine in which the carbon bearing the anomeric hydroxy group has alpha configuration. It has a role as an epitope. It derives from a N-acetyl-alpha-D-galactosamine and a N-acetyl-alpha-neuraminic acid.


The molecule <smiles>C1=C2CC[N+]3(CC4=C([C@@H]([C@]3(C2=C(C=5OCOC15)O)[H])O)C=CC(=C4OC)OC)C</smiles> <smiles>C1=C2CC[N+]3(CC4=C([C@@H]([C@]3(C2=C(C=5OCOC15)O)[H])O)C=CC(=C4OC)OC)C</smiles> is A quaternary ammonium ion resulting from the methylation of the amino group of (S)-canadine in which the hydrogen at position 1 and the pro-S hydrogen at position 13 have been replaced by hydroxy groups. Its functional parent is (S)-canadine . It is also related to or classified as quaternary ammonium ion  .