The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCCS(O)(=O)=O)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCCS(O)(=O)=O)C)[H])[H])C)[H])C</smiles> is A synthetic cholanoid that is a sulfonic acid analogue of chenodeoxycholic acid. It is a conjugate acid of 3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonate .  It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as cholanoid , alkanesulfonic acid .


The molecule <smiles>O=C1C=2OC([C@H]3[C@@H](O)[C@H](O)C(=CC3C2C(=O)C=4C1=C(O)C=C(O)C4)CO)(C)C</smiles> <smiles>O=C1C=2OC([C@H]3[C@@H](O)[C@H](O)C(=CC3C2C(=O)C=4C1=C(O)C=C(O)C4)CO)(C)C</smiles> is Naphthgeranine D. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O1C(CC(=O)C2=C1C(O)=C(O)C=C2O)C3=CC=C(OC)C=C3</smiles> <smiles>O1C(CC(=O)C2=C1C(O)=C(O)C=C2O)C3=CC=C(OC)C=C3</smiles> is 5,7,8-trihydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)(O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)[C@@H](CO)O)(C(=O)O)OC[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)OC[C@@H]7[C@H]([C@@H]([C@H]([C@H](O7)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)[C@@H](CO)O)O)O</smiles> is an amino octasaccharide made up from one alpha-D-glucose residue, two monophosphorylated L-alpha-D-Hep residues, two alpha-Kdo residues and two monophosphorylated alpha-D-glucosamine residues (one of which is at the reducing end). It is an amino octasaccharide, a glucosamine oligosaccharide and an oligosaccharide phosphate.


The molecule <smiles>CC(CCC(C(=O)[O-])[NH3+])[NH3+]</smiles> is the conjugate acid of 2,5-diaminohexanoic acid resulting from protonation of both amino groups and deprotonation of the carboxy group; major species at pH 7.3. It is an ammonium ion derivative and an amino-acid cation. It is a conjugate acid of a 2,5-diaminohexanoic acid.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OS(=O)(=O)[O-]</smiles> is the organosulfate oxoanion formed by proton loss from the sulfate group of 6-O-sulfo-D-glucosamine. It is a conjugate base of a 6-O-sulfo-D-glucosamine.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=NC=CN=C4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=NC=CN=C4</smiles> is 1-(2-fluorophenyl)-3-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCC/C=C\\C=C\\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an octadecadienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11E,13Z)-octadecadienoic acid. It is a conjugate acid of an (11E,13Z)-octadecadienoyl-CoA(4-).


The molecule <smiles>O1C2C(C3(C(C4C(C5(C(CC4)CC(O)CC5)C)CC3)C2)C)C(C16N(CC(CC6)C)C)C</smiles> <smiles>O1C2C(C3(C(C4C(C5(C(CC4)CC(O)CC5)C)CC3)C2)C)C(C16N(CC(CC6)C)C)C</smiles> is 28-Methylspirosolan-3-ol. It is also related to or classified as steroid  . It is also related to or classified as azaspiro compound , oxaspiro compound .


The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O</smiles> is a pentacyclic triterpenoid that is oleanolic acid substituted by a 2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl moiety at position O-3. A natural product found in Luffa acutangula and Viola hondoensis. It has a role as a metabolite. It is a disaccharide derivative, a glycoside, a pentacyclic triterpenoid and a monocarboxylic acid. It derives from an oleanolic acid.


The molecule <smiles>OP(O)(O)=[Se]</smiles> <smiles>OP(O)(O)=[Se]</smiles> is selenophosphoric acid. It is a conjugate acid of hydrogenselenophosphate . It is also related to or classified as phosphoric acid derivative .


The molecule <smiles>CN1[C@H](CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-]</smiles> is a peptide anion arising from deprotonation of all four carboxy groups of 5-methyltetrahydropteroyltri-L-glutamic acid; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-methyltetrahydropteroyltri-L-glutamic acid.


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)C(=O)C3CCCCC3)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)C(=O)C3CCCCC3)C</smiles> is 1-[(4S,7S,8R)-5-[cyclohexyl(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]-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)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3CC3</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3CC3</smiles> is 1-[(4S,7S,8R)-5-(cyclopropylmethyl)-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-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC/C=C\\C[C@H]1[C@H](C=CC1=O)CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O</smiles> is an oxo fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of (15Z)-12-oxophyto-10,15-dienoic acid. It is an oxo-fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from a (15Z)-12-oxophyto-10,15-dienoic acid. It is a conjugate acid of a (15Z)-12-oxophyto-10,15-dienoyl-CoA(4-).


The molecule <smiles>CCCCCCCCCCCCCC(=O)N</smiles> is a fatty amide of myristic acid. It has a role as a human metabolite. It is a primary carboxamide and a primary fatty amide. It derives from a tetradecanoic acid.


The molecule <smiles>O[C@]12[C@@]([C@@]3([C@](OC=4OC(=CC(=O)C4[C@@H]3O)/C=C/C=C/C)(CC1)C)[H])(CCC(=O)C2(C)C)C</smiles> <smiles>O[C@]12[C@@]([C@@]3([C@](OC=4OC(=CC(=O)C4[C@@H]3O)/C=C/C=C/C)(CC1)C)[H])(CCC(=O)C2(C)C)C</smiles> is Hesseltin F. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC(CNC(=O)N)C(=O)O</smiles> is a ureidocarboxylic acid that is 2-methylpropanoic acid substituted by a carbamoylamino group at position 3. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a 3-ureidoisobutyrate(1-).


The molecule <smiles>CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)[C@@H](C4=CC=CC=C4)O)SC2)C(=O)[O-].[Na+]</smiles> is an organic sodium salt that is the sodium salt of cefamandole. It has a role as an antibacterial drug. It contains a cefamandole(1-).


The molecule <smiles>O(C1CCCCC1)C(OC2CCCCC2)N(C)C</smiles> <smiles>O(C1CCCCC1)C(OC2CCCCC2)N(C)C</smiles> is N,N-Dimethylformamide dicyclohexyl acetal. It is also related to or classified as organic hydroxy compound , organic amino compound .


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(O)SC)O</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxy-3-(methylthio)propanoyl; major species at pH 7.3. It is a conjugate base of a 3-hydroxy-3-(methylthio)propanoyl-CoA.


The molecule <smiles>[H]C(=O)CC</smiles> <smiles>[H]C(=O)CC</smiles> is an aldehyde that consists of ethane bearing a formyl substituent. The parent of the class of propanals. It has the role of Escherichia coli metabolite .  It is also related to or classified as alpha-CH2-containing aldehyde  . It is also related to or classified as propanals .


The molecule <smiles>C1CCC2(C1)CC(=O)N(C(=O)C2)CCCC[NH+]3CCN(CC3)C4=NC=CC=N4</smiles> is an ammonium ion resulting from the addition of a proton to the piperazine nitrogen that is not attached to the pyrimidinyl group. The major species at pH 7.3. It is a conjugate acid of a buspirone.


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is N-[(5R,6S,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCOCCOCCO</smiles> is a primary alcohol that is ethanol substituted by a 2-ethoxyethoxy group at position 2. It has a role as a protic solvent. It is a diether, a primary alcohol and a hydroxypolyether. It derives from a diethylene glycol.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)O)O)/C)/C)/C)/C)/C)C</smiles> is a dihydroxybenzoic acid where the hydroxy groups are at the 4- and 5-positions together with a hexaprenyl group at the 3-position. It has a role as a mouse metabolite. It derives from a benzoic acid. It is a conjugate acid of a 3-hexaprenyl-4,5-dihydroxybenzoate.


The molecule <smiles>O1[C@@]([C@@H]([C@@H](CO)O)O)([C@H](O)[C@@H](O)C[C@]1(C([O-])=O)O)[H]</smiles> <smiles>O1[C@@]([C@@H]([C@@H](CO)O)O)([C@H](O)[C@@H](O)C[C@]1(C([O-])=O)O)[H]</smiles> is A carbohydrate acid derivative anion obtained by deprotonation of the carboxy group of 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid. It has the role of bacterial metabolite .  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as carbohydrate acid anion .


The molecule <smiles>C1=C(NC=N1)[N+](=O)[O-]</smiles> is a C-nitro compound that is imidazole bearing a nitro substituent at position 5. It is a member of imidazoles and a C-nitro compound.


The molecule <smiles>[H]P([O-])(=O)OP([H])([O-])=O</smiles> <smiles>[H]P([O-])(=O)OP([H])([O-])=O</smiles> is A divalent inorganic anion obtained by removal of both protons from diphosphonic acid. It is also related to or classified as phosphorus oxoanion , divalent inorganic anion .


The molecule <smiles>Oc1ccc(cc1C([O-])=O)\N=N\c1ccc(cc1)C(=O)NCCC([O-])=O</smiles> <smiles>Oc1ccc(cc1C([O-])=O)\N=N\c1ccc(cc1)C(=O)NCCC([O-])=O</smiles> is the dianion of balsalazide. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)O</smiles> is n-Acetylneuraminic acid reduced across the 2,3-bond with loss of the hydroxy group at C-2; it is a minor component of body fluids although abundant in sialuria.


The molecule <smiles>[C@@]1(O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](OC(O)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O[C@@H]5O[C@@H]([C@@H]([C@@H]([C@H]5O)O[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O)O)CO)NC(C)=O)(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])C([O-])=O</smiles> <smiles>[C@@]1(O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](OC(O)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O[C@@H]5O[C@@H]([C@@H]([C@@H]([C@H]5O)O[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O)O)CO)NC(C)=O)(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])C([O-])=O</smiles> is major species at pH 7.3. It is also related to or classified as carbohydrate acid derivative anion .


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


The molecule <smiles>CC[NH+](CCCC(C)NC1=C2C=CC(=CC2=[NH+]C=C1)Cl)CCO</smiles> is a quinolinium ion obtained by protonation of the quinoline nitrogen and tertiary amino group of the antimalarial drug hydroxychloroquine. It is the major species at pH 7.3. It is a quinolinium ion and a tertiary ammonium ion. It is a conjugate acid of a hydroxychloroquine.


The molecule <smiles>C[C@H]1CCC2=C(C=CC=N2)C(=O)OC[C@]3([C@@H]4[C@H]([C@H]([C@@]5([C@H]([C@H]([C@@H]([C@]([C@]5([C@@H]4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C6=COC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C</smiles> is a dihydroagarofuran sesquiterpenoid and pyridine alkaloid with formula C41H47NO19 originally isolated from the roots of Tripterygium wilfordii. It has a role as a plant metabolite. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a member of furans, a macrocyclic lactone, an organic heteropentacyclic compound and a pyridine alkaloid.


The molecule <smiles>CO[C@H](CO[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)C(=O)O)[C@@H]2[C@@H]([C@@H](C[C@@](O2)(C(=O)O)O)O)O</smiles> is a disaccharide derivative consisting of a 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl residue and a 3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulopyranonosyl joined via an alpha-(2->8)-linkage. It has a role as an antigen.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O</smiles> <smiles>N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 2-amino-2-deoxy-D-gluconic acid. It has the role of bacterial metabolite . Its functional parent is D-gluconate . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>CC1(CCC=C(C1)[C@H]2CCC(=CC2)C(=O)O)C</smiles> is a sesquiterpene phytoalexin that is (S)-beta-macrocarpene in which the methyl group that is attached to a double bond has undergone formal oxidation to give the corresponding carboxylic acid. It is produced by maize (Zea mays) to provide biochemical protection against fungal infection. It is an alpha,beta-unsaturated monocarboxylic acid and a sesquiterpene phytoalexin. It derives from a (S)-beta-macrocarpen-15-ol. It is a conjugate acid of a zealexin A1(1-).


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)CC4=CC=C(C=C4)C(F)(F)F</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)CC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC=C(O)C=C3)C=CC(O)=C2O</smiles> <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC=C(O)C=C3)C=CC(O)=C2O</smiles> is 7,8,4'-Trihydroxy-3-methoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C(C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)O)N)CC(=O)O</smiles> is an icosanoid that is leukotriene E4 in which the non-conjugated double bond has been reduced to a single bond and four methylene groups have been lost from the resulting carboxyalkyl chain. It has a role as a metabolite. It is a secondary alcohol, a tricarboxylic acid, a L-cysteine thioether, an icosanoid and a non-proteinogenic L-alpha-amino acid. It derives from a leukotriene E4.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CC1C(O1)C/C=C\\CCCCCC(=O)O</smiles> is a epoxydocosatetraenoic acid obtained by formal epoxidation across the 10,11-double bond of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It has a role as a human xenobiotic metabolite. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,13Z,16Z,19Z)-10,11-epoxydocosatetraenoate.


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino oligosaccharide that is a dodecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked two N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear tetrasaccharide units [linked (1->3) and (1->6)], while to the N-acetyl-beta-D-glucosamine residue at the reducing end is linked (1->6) an alpha-L-fucose residue. It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>CCCCCCCC[N+](C)(C)C.[Br-]</smiles> is a quarternary ammonium salt whose basic unit comprises an octyltrimethylammonium cation and a bromide anion. It is a quaternary ammonium salt and a bromide salt. It contains an octyltrimethylammonium ion.


The molecule <smiles>C1=CC(=NC(N1[C@@H]2O[C@H](COP(O[C@]3(C[C@H](O)[C@@H](O)[C@@](O3)([C@@H]([C@@H](CO)O)O)[H])C(=O)[O-])(=O)[O-])[C@H]([C@H]2O)O)=O)N</smiles> <smiles>C1=CC(=NC(N1[C@@H]2O[C@H](COP(O[C@]3(C[C@H](O)[C@@H](O)[C@@](O3)([C@@H]([C@@H](CO)O)O)[H])C(=O)[O-])(=O)[O-])[C@H]([C@H]2O)O)=O)N</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of the carboxylic acid and phosphate functions of CMP-3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>[H]C(=O)C([H])=C([H])C(C([O-])=O)=C(N)C([O-])=O</smiles> <smiles>[H]C(=O)C([H])=C([H])C(C([O-])=O)=C(N)C([O-])=O</smiles> is 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as alpha-amino-acid anion , oxo dicarboxylate .


The molecule <smiles>C[NH2+][C@@H](Cc1c[nH]c2ccccc12)C([O-])=O</smiles> <smiles>C[NH2+][C@@H](Cc1c[nH]c2ccccc12)C([O-])=O</smiles> is an N-methyl-L-alpha-amino acid zwitterion derived from N(alpha)-methyl-L-tryptophan. It is also related to or classified as N-methyl-L-alpha-amino acid zwitterion  .


The molecule <smiles>C[C@H]1[C@@H]2CC(=O)C3=C([C@]2(CCC1=O)C)C(=O)C[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C)C(C)C(=O)OC)C</smiles> is an ergostanoid that is the methyl ester of zhankuic acid A. It has been isolated from the fruiting bodies of Taiwanofungus camphoratus. It has a role as a plant metabolite. It is an ergostanoid, a 3-oxo steroid, a 7-oxo steroid, an 11-oxo steroid and a steroid ester. It derives from a zhankuic acid A.


The molecule <smiles>O1C(C(OC(=O)C)C2=CC=CC=C2)=CC(=O)C(C(=O)NC(=O)CC(C)C)=C1</smiles> <smiles>O1C(C(OC(=O)C)C2=CC=CC=C2)=CC(=O)C(C(=O)NC(=O)CC(C)C)=C1</smiles> is Berkeleyamide B. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>CC[C@H](CO)/C=C(/C)\\[C@H]1C[C@@H](C[C@H](C([C@]2([C@H]([C@H](C[C@H](O2)C[C@@H]([C@H](C(=O)O1)O)OC)OC)O)O)(C)C)O)OC</smiles> is a macrolide that is a novel secondary metabolite isolated from a New Zealand marine sponge, Mycale hentscheli. It has a role as a marine metabolite, an antimitotic, a microtubule-stabilising agent and an antineoplastic agent. It is a macrolide, a cyclic hemiketal, an ether, an organic heterobicyclic compound, a secondary alcohol and a primary alcohol.


The molecule <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC([O-])=O)C)[Mg-2]753)CC(C8C6CC)=O)C(=C4C)CC(C)C)C(=C2C)C=C</smiles> <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC([O-])=O)C)[Mg-2]753)CC(C8C6CC)=O)C(=C4C)CC(C)C)C(=C2C)C=C</smiles> is A cyclic tetrapyrrole anion that is the conjugate base of 12-ethyl-8-isobutyl-3-vinylbacteriochlorophyllide d, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of bacterial metabolite . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as cyclic tetrapyrrole anion .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a phosphatidylethanolamine 34:2 zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-oleoyl-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a tautomer of a 1-oleoyl-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>O1C=2C(=C(O)C(=C(OC)C2)CC=O)C(=O)C=C1C3=CC=CC=C3</smiles> <smiles>O1C=2C(=C(O)C(=C(OC)C2)CC=O)C(=O)C=C1C3=CC=CC=C3</smiles> is Hoslundal. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


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


The molecule <smiles>C[C@H](c1ccccc1)n1cncc1C(O)=O</smiles> <smiles>C[C@H](c1ccccc1)n1cncc1C(O)=O</smiles> is ethylbenzene in which the pro-R alpha-hydrogen is substituted by the nitrogen at the 1 position of 1H-imidazole-5-carboxylic acid. Its ethyl ester, etomidate, is used as an intravenous anaesthetic. It is also related to or classified as imidazolyl carboxylic acid .


The molecule <smiles>CC(C)(C)C1=C(C=CC(=C1)OC)O</smiles> is an aromatic ether that is 4-methoxyphenol in which one of the hydrogens ortho- to the phenolic hydroxy group is replaced by a tert-butyl group. It has a role as an antioxidant and a human xenobiotic metabolite. It is a member of phenols and an aromatic ether.


The molecule <smiles>ClC(Cl)(C)C([O-])=O</smiles> <smiles>ClC(Cl)(C)C([O-])=O</smiles> is 2,2-Dichloropropanoate. It is also related to or classified as organohalogen compound  . It is also related to or classified as carboxylic acid  .


The molecule <smiles>CC(C)C[C@@H](C(=O)O)NC(=O)C1=C(C=C(C=C1)[NH2+]CC2=CN=CN2)C3=CC=CC4=CC=CC=C43</smiles> is an organic cation obtained by protonation of GGTI-2133 free base. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a GGTI-2133 free base.


The molecule <smiles>COC(=O)C1=C2Nc3ccccc3[C@@]22CCN3CC[C@@H]4OC(=O)C[C@]4(C1)[C@@H]23</smiles> <smiles>COC(=O)C1=C2Nc3ccccc3[C@@]22CCN3CC[C@@H]4OC(=O)C[C@]4(C1)[C@@H]23</smiles> is Apodine. It is also related to or classified as methyl ester  . It is also related to or classified as carbazoles .


The molecule <smiles>O=C1C2=C3OC(=CC(C3=C(C(O)(C(=O)OC)C4OC(C(O)C(C4)OC)C)C=C2C(=O)C=5C1=C(O)C(=CC5)C6OC(C(OC7OC(C(O)C(C7)OC)C)C(C6)(N(C)C)C)C)=O)C8(OC8C)C</smiles> <smiles>O=C1C2=C3OC(=CC(C3=C(C(O)(C(=O)OC)C4OC(C(O)C(C4)OC)C)C=C2C(=O)C=5C1=C(O)C(=CC5)C6OC(C(OC7OC(C(O)C(C7)OC)C)C(C6)(N(C)C)C)C)=O)C8(OC8C)C</smiles> is Altromycin D. It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O)CO)O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O</smiles> is a linear pentasaccharide consisting of an alpha-D-mannose residue, two beta-D-mannose residues, an alpha-L-rhamnose residue and a beta-D-glucose residue (at the reducing end), joined by sequential (1->2), (1->3), (1->3) and (1->3) linkages.


The molecule <smiles>S(CCC(F)=C(F)F)(C1=NC=C(S1)Cl)(=O)=O</smiles> <smiles>S(CCC(F)=C(F)F)(C1=NC=C(S1)Cl)(=O)=O</smiles> is A member of the class of 1,3-thiazoles carrying 3,4,4-trifluorobut-3-ene-1-sulfonyl and chloro substituents at positions 2 and 5 respectively. A nematicide that is effective against a number of plant parasitic nematodes in a range of agricultural and horticultural crops. It has the role of nematicide . It has the role of agrochemical . It is also related to or classified as sulfone  . It is also related to or classified as 1,3-thiazoles , organochlorine pesticide , organofluorine pesticide , olefinic compound .


The molecule <smiles>O(CC1=CC=C(OC)C=C1)C(=O)CC2=CC=CC=C2</smiles> <smiles>O(CC1=CC=C(OC)C=C1)C(=O)CC2=CC=CC=C2</smiles> is 4-Methoxybenzyl phenylacetate. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>C[C@H]1CC[C@H]2[C@H](CC[C@H]([C@@H]2C1)C(C)C)C</smiles> is a sesquiterpene consisting of decalin having two methyl substituents at the 1- and 6-positions, an isopropyl substituent at the 4-position and (1S,4S,4aS,6S,8aS)-configuration. It is a terpenoid fundamental parent and a sesquiterpene.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])O</smiles> is dianion of 1-palmitoyl-sn-glycerol 3-phosphate arising from deprotonation of both OH groups of the phosphate. It is a 1-palmitoylglycerol 3-phosphate(2-) and a 1-acyl-sn-glycerol 3-phosphate(2-). It is a conjugate base of a 1-palmitoyl-sn-glycerol 3-phosphate.


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCCS([O-])(=O)=O)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCCS([O-])(=O)=O)C)[H])[H])C)[H])C</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfo group of 3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonic acid. It is also related to or classified as organosulfonate oxoanion  .


The molecule <smiles>CN(CCCN1C2=CC=CC=C2CCC3=CC=CC=C31)CC(=O)C4=CC=C(C=C4)Cl</smiles> is a dibenzoazepine, a member of monochlorobenzenes, a tertiary amino compound and an aromatic ketone. It has a role as an antidepressant.


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)CCC(F)(F)F)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)CCC(F)(F)F)C</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-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>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)O)O</smiles> is an N-hydroxydocosadienoylsphingosine-1-phosphocholine in which the N-acyl group is specified as (13Z,16Z)-3-hydroxydocosa-13,16-enoyl. It has a role as a human urinary metabolite.


The molecule <smiles>C1=CC(=NC(N1[C@@H]2O[C@H](COP(O[C@]3(C[C@H](O)[C@@H](O)[C@@](O3)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)(=O)O)[C@H]([C@H]2O)O)=O)N</smiles> <smiles>C1=CC(=NC(N1[C@@H]2O[C@H](COP(O[C@]3(C[C@H](O)[C@@H](O)[C@@](O3)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)(=O)O)[C@H]([C@H]2O)O)=O)N</smiles> is A CMP-sugar having 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid as the sugar component. It has the role of bacterial metabolite . Its functional parent is 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid . It is a conjugate acid of CMP-3-deoxy-D-glycero-beta-D-galacto-nonulosonate(2-) . It is also related to or classified as CMP-sugar  .


The molecule <smiles>C1COCCN1CC2CN(C(=O)O2)/N=C/C3=CC=C(O3)[N+](=O)[O-]</smiles> is an oxazolidinone that is 1,3-oxazolidin-2-one substituted at position 1 by a (5-nitro-2-furyl)methylene]amino group and at position 5 by a morpholin-4-ylmethyl group. An antibacterial formerly used oraly but withdrawn due to toxicity, it is used topically (as the hydrochloride salt) for treatment of ear disorders. It has a role as an antibacterial drug. It is a C-nitro compound, a member of furans, a member of morpholines and an oxazolidinone.


The molecule <smiles>COC1=C(C(=C(C(=C1C(=O)/C=C/C2=CC=C(C=C2)OCC3=CC=CC=C3)O)OC)OC)OC</smiles> is a member of the class of chalcones that is trans-chalcone substituted by a benzyloxy group at position 4, a hydroxy group at position 2' and methoxy groups at positions 3', 4', 5' and 6' respectively. It is a member of chalcones, a member of methoxybenzenes and a member of phenols. It derives from a trans-chalcone.


The molecule <smiles>CCOC(=O)\C=C(C)\C=C\CC(C)CCCC(C)C</smiles> <smiles>CCOC(=O)\C=C(C)\C=C\CC(C)CCCC(C)C</smiles> is the ethyl ester of (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoic acid. It has the role of juvenile hormone mimic . It is also related to or classified as ethyl ester  . It is also related to or classified as farnesane sesquiterpenoid .


The molecule <smiles>C1CCC=2C=C(C(N3CCC(CC3)N4C5=CC=CC=C5N=C4O)=O)SC2CC1</smiles> <smiles>C1CCC=2C=C(C(N3CCC(CC3)N4C5=CC=CC=C5N=C4O)=O)SC2CC1</smiles> is GSK1702934A. It has the role of TRP channel modulator . It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 2,2,2-trifluoro-N-[(5S,6S,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]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCC(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)O</smiles> is a long-chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 12-hydroxyoctadecanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 12-hydroxyoctadecanoyl-CoA.


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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a branched amino trisaccharide that consists of N-acetyl-alpha-D-galactosamine having a beta-D-galactosyl residue attached at the 3-position and a beta-N-acetylneuraminosyl residue attached at the 6-position. It has a role as an epitope. It is an amino trisaccharide and a galactosamine oligosaccharide.


The molecule <smiles>C/C=C(\\C)/C(=O)O[C@H]1[C@@]2(C[C@@]3([C@]1(CC4=C([C@@]3([C@H]2CC(=O)OC)C)CC[C@@]5(C4=C(C(=O)O[C@H]5C6=COC=C6)O)C)OC(=O)C)OC(=O)C)C</smiles> is a limonoid with a phragmalin skeleton isolated from the leaves of Trichilia connaroides. It has a role as a plant metabolite. It is a limonoid, a delta-lactone, a bridged compound, a member of furans, an organic heteropentacyclic compound, an acetate ester, a methyl ester and an enoate ester. It derives from a tiglic acid.


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)NCCS)O</smiles> is a thiol comprising a panthothenate unit in phosphoric anhydride linkage with a 3',5'-adenosine diphosphate unit; and an aminoethanethiol unit. It has a role as an Escherichia coli metabolite, a mouse metabolite and a coenzyme. It derives from an ADP. It is a conjugate acid of a coenzyme A(4-).


The molecule <smiles>O=C1N2C3(C(=O)NC1(/C=C\4/NC=5C=CC=CC5C4=O)C[C@H]3C(C)C)CCC2</smiles> <smiles>O=C1N2C3(C(=O)NC1(/C=C\4/NC=5C=CC=CC5C4=O)C[C@H]3C(C)C)CCC2</smiles> is Brevianamide D. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1=CC=C(C=C1)C(=O)NC(C(=O)O)O</smiles> is an N-acyl-amino acid that is N-benzoylglycine substituted by a hydroxy group at C-2. It has a role as a human urinary metabolite. It is a N-acyl-amino acid, a secondary carboxamide and a N-acyl hemiaminal. It derives from a N-benzoylglycine.


The molecule <smiles>COc1cc(\C=C\C([O-])=O)ccc1O</smiles> <smiles>COc1cc(\C=C\C([O-])=O)ccc1O</smiles> is A monocarboxylic acid anion obtained by the deprotonation of the carboxy group of ferulic acid. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CC/C=C\\C[C@H]([C@@H](/C=C/C=C/C=C\\C=C\\[C@@H](C/C=C\\CCC(=O)O)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 a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a resolvin, a triol, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid.


The molecule <smiles>C(C=O)C=O</smiles> is a dialdehyde that is propane substituted by two oxo groups at the terminal carbon atoms respectively. A biomarker of oxidative damage to lipids caused by smoking, it exists in vivo mainly in the enol form. It has a role as a biomarker.


The molecule <smiles>C1=CC=C(C=C1)/C=C/CO</smiles> is a primary alcohol comprising an allyl core with a hydroxy substituent at the 1-position and a phenyl substituent at the 3-position (geometry of the C=C bond unspecified). It has a role as a plant metabolite.


The molecule <smiles>CC(C)N(C(C)C)C(C=1C=C(C=CC1OC2=CN=CN=C2N3CC4(CCN(CC4)CC5CCC(CC5)NS(C)(=O)=O)C3)F)=O</smiles> <smiles>CC(C)N(C(C)C)C(C=1C=C(C=CC1OC2=CN=CN=C2N3CC4(CCN(CC4)CC5CCC(CC5)NS(C)(=O)=O)C3)F)=O</smiles> is VTP-50469. It has the role of antineoplastic agent . It is also related to or classified as organic molecular entity .


The molecule <smiles>OP(=O)([O-])OP(=O)(O)OP(=O)(O)[O-]</smiles> is a divalent inorganic anion obtained by removal of two protons from triphosphoric acid. It is a triphosphate ion and a divalent inorganic anion. It is a conjugate base of a triphosphate(1-). It is a conjugate acid of a triphosphate(3-).


The molecule <smiles>[O-]C(=O)c1nc2[nH]c(=O)[nH]c(=O)c2[nH]1</smiles> <smiles>[O-]C(=O)c1nc2[nH]c(=O)[nH]c(=O)c2[nH]1</smiles> is xanthine-8-carboxylate. Its functional parent is xanthine . It is also related to or classified as purinecarboxylate .


The molecule <smiles>O[C@@H]1COC(O)[C@@H](O)[C@@H]1O</smiles> <smiles>O[C@@H]1COC(O)[C@@H](O)[C@@H]1O</smiles> is d-Arabinose in its pyranose form. It is also related to or classified as D-arabinose  .


The molecule <smiles>C1=CC(=C2C=CN=CC2=C1S(=O)(=O)NCCN)Cl</smiles> is a member of the class of isoquinolines that is isoquinoline-8-sulfonamide which is substituted by chlorine at position 5 and in which the sulfonamide nitrogen is substituted by a 2-aminoethyl group. It is an inhibitor of casein kinase I. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a sulfonamide, a member of isoquinolines, an organochlorine compound and a primary amino compound.


The molecule <smiles>C(CCCO)CC[C@H](CC(=O)O)O</smiles> is a dihydroxy monocarboxylic acid that is 9-hydroxynonanoic acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid, a medium-chain fatty acid and an omega-hydroxy fatty acid. It derives from a 9-hydroxynonanoic acid.


The molecule <smiles>N[CH]C(O)=O</smiles> <smiles>N[CH]C(O)=O</smiles> is an alpha-amino-acid radical derived from glycine. It has the role of fundamental metabolite . Its functional parent is glycine . It is also related to or classified as alpha-amino-acid radical .


The molecule <smiles>NC(C(O)=O)C(=O)COP(O)(O)=O</smiles> <smiles>NC(C(O)=O)C(=O)COP(O)(O)=O</smiles> is an alpha-amino acid that consists of 2-amino-3-oxo-4-hydroxybutanoic acid in which the hydrogen of the hydroxy function is substituted by a phospho group. It is a conjugate acid of 2-amino-3-oxo-4-(phosphonatooxy)butanoate . It is also related to or classified as O-phosphoamino acid , non-proteinogenic alpha-amino acid .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a D-galactosyl-N-acylsphingosine in which the ceramide N-acyl group is specified as hexadecanoyl. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.


The molecule <smiles>CC(=O)C(N)C(O)=O</smiles> <smiles>CC(=O)C(N)C(O)=O</smiles> is an alpha-amino acid that is acetoacetic acid which is substituted by an amino group at position 2. Its functional parent is butyric acid . It is also related to or classified as 3-oxo monocarboxylic acid , non-proteinogenic alpha-amino acid .


The molecule <smiles>OC(\C=C\CCCCCCCCC/C=C\CCCCCCCCCCCC/C=C\C#CC(O)=O)C#C</smiles> <smiles>OC(\C=C\CCCCCCCCC/C=C\CCCCCCCCCCCC/C=C\C#CC(O)=O)C#C</smiles> is 31-hydroxy-4Z,18Z,29E-tritriacontatrien-2,32-diynoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>COC1=CC2=C(C=C1)OC[C@@H]([C@H]2O)C3=CC(=C(C=C3)O)OC</smiles> is a methoxyisoflavan that is (S)-isoflavan substituted by methoxy groups at positions 6 and 3' and hydroxy groups at positions 4 and 4'. It has been isolated from Taxus yunnanensis and exhibits inhibitory activity against CYP3A4. It has a role as a plant metabolite. It is a member of hydroxyisoflavans and a methoxyisoflavan. It derives from a (S)-isoflavan.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O</smiles> is A flavanone glycoside that is (+)-taxifolin substituted by a alpha-L-rhamnosyl moiety at position 3 via a glycosidic linkage. It has the role of radical scavenger . It has the role of anti-inflammatory agent . It has the role of plant metabolite . Its functional parent is (+)-taxifolin . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as alpha-L-rhamnoside  . It is also related to or classified as tetrahydroxyflavanone , 3'-hydroxyflavanones , monosaccharide derivative , flavanone glycoside .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCC/C=C/C(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#21, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#21.


The molecule <smiles>O=C1C[C@H]2C=C([C@@H](C(=CCOC(=O)C)C)[C@H]([C@@H]2[C@H](C1)C)/C=C/C=C/C(=O)O)C</smiles> <smiles>O=C1C[C@H]2C=C([C@@H](C(=CCOC(=O)C)C)[C@H]([C@@H]2[C@H](C1)C)/C=C/C=C/C(=O)O)C</smiles> is Carneic acid L. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)[C@@H]4[C@](O4)(CC[C@H]5[C@H](C5(C)C)/C=C(/C2=O)\\C)C)OC(=O)C6=CC=CC=C6</smiles> is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid, a benzoate ester and an epoxide.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@@H](O)[C@H](O)C1O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@@H](O)[C@H](O)C1O)CO</smiles> is the pyranose form of D-altrose.  It is also related to or classified as D-altrose  . It is also related to or classified as altropyranose .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C(=O)COC)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C(=O)COC)C)OC)C</smiles> is N-[(5R,6S,9R)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCC1=CC(=C(C(=C1)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O</smiles> is an cannabinoid that is cyclohexene which is substituted by a methyl group at position 1, a 2,6-dihydroxy-4-pentylphenyl group at position 3, and a prop-1-en-2-yl group at position 4. It has a role as a plant metabolite. It is a member of resorcinols, an olefinic compound and a phytocannabinoid.


The molecule <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]753)CC(C8C6CC)=O)C(=C4C)CCC)C(=C2C)C=C</smiles> <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]753)CC(C8C6CC)=O)C(=C4C)CCC)C(=C2C)C=C</smiles> is A chlorophyllide obtained by hydrolysis of the terpenoid ester moiety of 12-ethyl-8-propyl-3-vinylbacteriochlorophyll d. It has the role of bacterial metabolite . It is a conjugate acid of 12-ethyl-8-propyl-3-vinylbacteriochlorophyllide d(1-) . It is also related to or classified as monocarboxylic acid , chlorophyllide .


The molecule <smiles>CC(C)NCC(COC1=CC=C(C=C1)NC(=O)C)O</smiles> is n-(4-Hydroxyphenyl)acetamide in which the hydrogen of the phenolic hydroxy group is substituted by a 3-(isopropylaminoamino)-2-hydroxypropyl group. A selective beta blocker, it has been used in the emergency treatment of cardiac arrhythmias. It has a role as a beta-adrenergic antagonist and an anti-arrhythmia drug. It is a propanolamine, a member of ethanolamines, a secondary alcohol, a member of acetamides and a secondary amino compound.


The molecule <smiles>CC1=C(C=C(C=N1)C(=O)O)[O-]</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 5-hydroxy-6-methylpyridine-3-carboxylic acid. It is a conjugate base of a 5-hydroxy-6-methylpyridine-3-carboxylic acid.


The molecule <smiles>C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=C(C(=O)NC2=O)F)O)O</smiles> is a pyrimidine 5'-deoxyribonucleoside that is 5-fluorouridine in which the hydroxy group at the 5' position is replaced by a hydrogen. It is an oral prodrug of the antineoplastic agent 5-fluorouracil. Designed to circumvent the rapid degradation of 5-fluorouracil by dihydropyrimidine dehydrogenase in the gut wall, it is converted into 5-fluorouracil in the presence of pyrimidine nucleoside phosphorylase. It has a role as an antimetabolite, an antineoplastic agent and a prodrug. It is an organofluorine compound and a pyrimidine 5'-deoxyribonucleoside.


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)CC3CCOCC3)C)OC)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)CC3CCOCC3)C)OC)C</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-8-(4-oxanylmethyl)-2-oxo-11-oxa-3,8-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>CC[C@H]1O[C@@H](OCC\C=C/C[C@@H]2[C@H](CCC2=O)CC(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>CC[C@H]1O[C@@H](OCC\C=C/C[C@@H]2[C@H](CCC2=O)CC(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is 12-hydroxyjasmonic acid 12-O-beta-D-glucoside. Its functional parent is 12-hydroxyjasmonic acid . It is also related to or classified as beta-D-glucoside  .


The molecule <smiles>O1C2=C(C(O)=C(C(O)=C2)C)C(=O)C(OC)=C1C3=CC(O)=C(OC)C(O)=C3</smiles> <smiles>O1C2=C(C(O)=C(C(O)=C2)C)C(=O)C(OC)=C1C3=CC(O)=C(OC)C(O)=C3</smiles> is 6-C-Methylmyricetin 3,4'-dimethyl ether. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F</smiles> is an aromatic ether consisting of 4-trifluoromethylphenol in which the hydrogen of the phenolic hydroxy group is replaced by a 3-(methylamino)-1-phenylpropyl group. It is a member of (trifluoromethyl)benzenes, an aromatic ether and a secondary amino compound.


The molecule <smiles>C1CC[C@H]([C@@H](C1)CN2CCN(CC2)C3=NSC4=CC=CC=C43)CN5C(=O)[C@H]6[C@@H]7CC[C@@H](C7)[C@H]6C5=O</smiles> is an N-arylpiperazine that is (3aR,4S,7R,7aS)-2-{[(1R,2R)-2-(piperazin-1-ylmethyl)cyclohexyl]methyl}hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione in which position N4 of the piperazine ring is substituted by a 1,2-benzothiazol-3-yl group. Lurasidone is used (generally as the hydrochloride salt) as an atypical antipsychotic for the treatment of schizophrenia. It has a role as an adrenergic antagonist, a dopaminergic antagonist, a serotonergic antagonist and a second generation antipsychotic. It is a 1,2-benzisothiazole, a N-arylpiperazine, a bridged compound and a dicarboximide. It derives from a maleimide. It is a conjugate base of a lurasidone(1+).


The molecule <smiles>C[C@@H]1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)O)Cl</smiles> is a member of the class of isocoumarins that is 1-oxo-3,4-dihydro-2-benzopyran-7-carboxylic acid carrying additional methyl, chloro and hydroxy substituents at positions 3, 5 and 8 respectively. A non-toxic metabolite of the mycotoxin ochratoxin A. It has a role as a bacterial xenobiotic metabolite, a human urinary metabolite, a human xenobiotic metabolite and a marine xenobiotic metabolite. It is a member of isochromanes, a member of isocoumarins, an organochlorine compound, a member of phenols and a member of benzoic acids.


The molecule <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is alpha-D-Manp-(1->6)-D-Manp in which the anomeric configuration at the reducing end is beta. It has the role of epitope . It is also related to or classified as alpha-D-Manp-(1->6)-D-Manp  .


The molecule <smiles>C1=C(C=C(C(=C1I)[O-])I)C[C@@H](C(=O)[O-])[NH3+]</smiles> is an alpha-amino-acid anion that is the conjugate base of 3,5-diiodo-L-tyrosine. It has a role as a human metabolite. It is a conjugate base of a 3,5-diiodo-L-tyrosine.


The molecule <smiles>O1[C@]2([C@H]([C@](O)(C(=O)N[C@@H]2C)C1=O)/C=C/C(O)CCCCCCC)[H]</smiles> <smiles>O1[C@]2([C@H]([C@](O)(C(=O)N[C@@H]2C)C1=O)/C=C/C(O)CCCCCCC)[H]</smiles> is Awajanomycin.  It is also related to or classified as gitoxigenin  . It is also related to or classified as organonitrogen heterocyclic compound .


The molecule <smiles>O(C1=C(CC=C(C)C)C(O)=CC(O)=C1CC(O)=O)C</smiles> <smiles>O(C1=C(CC=C(C)C)C(O)=CC(O)=C1CC(O)=O)C</smiles> is 2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid.  It is also related to or classified as phenols  . It is also related to or classified as phenylacetic acids .


The molecule <smiles>CC(=CCC1=CC2=C(C=C1O)O[C@@H]3[C@H]2COC4=C3C(=C(C(=C4)O)CC=C(C)C)OC)C</smiles> is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 9, a methoxy group at position 1 and a prenyl groups at positions 2 and 8. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite. It is an aromatic ether, a polyphenol and a member of pterocarpans. It derives from a (6aR,11aR)-pterocarpan.


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


The molecule <smiles>C1=CC=C(C(=C1)/C(=C(\\N)/SC2=CC=C(C=C2)N)/C#N)C(F)(F)F</smiles> is a nitrile that is acrylonitrile in which the hydrogen attached to the same carbon as the cyano group has been replaced by an o-(trifluoromethyl)phenyl group, while the remaining hydrogens of the ethenyl group have been replaced by amino and (4-aminophenyl)sulfanyl groups. The configuration of the double bond is not specified. It is an inhibitor of MEK1 and MEK2. It has a role as an EC 2.7.12.2 (mitogen-activated protein kinase kinase) inhibitor and a neuroprotective agent. It is a member of (trifluoromethyl)benzenes, a nitrile, an enamine, an organic sulfide, a substituted aniline and a primary amino compound.


The molecule <smiles>COC1=C(C=CC(=C1)/C=C\\C(=O)NCCCCN=C(N)N)O</smiles> is a 4-hydroxy-3-methoxycinnamoylagmatine in which the double bond of the 4-hydroxy-3-methoxycinnamoyl component has Z-geochemistry. It derives from a cis-ferulic acid.


The molecule <smiles>CCCCC/C=C\\C[C@H]1[C@H](O1)C/C=C\\C/C=C\\CCCC(=O)O</smiles> is an 11,12-EET in which the epoxy moiety has 11R,12S-configuration. It has a role as a rat metabolite. It is a conjugate acid of an (11R,12S)-EET(1-). It is an enantiomer of an (11S,12R)-EET.


The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@H]2[C@H](O)C(OC[C@H]2O)O</smiles> <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@H]2[C@H](O)C(OC[C@H]2O)O</smiles> is A glycosylarabinose consisting of beta-D-glucopyranose and D-arabinopyranose joined in sequence by a (1->3) glycosidic bond. Its functional parent is beta-D-glucose . Its functional parent is D-arabinopyranose . It is also related to or classified as glycosylarabinose .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=COC=N3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=COC=N3</smiles> is 2-methoxy-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-8-(4-oxazolylmethyl)-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)O)C)C</smiles> is a pyrroloindole that is 1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole substituted by methyl groups at positions 1, 3a and 8 and a hydroxy group at position 5. It is a metabolite of physostigmine and causes neuronal cell death by a mechanism involving loss of cell ATP. It has a role as an opioid analgesic and a human xenobiotic metabolite. It is a member of phenols and a pyrroloindole.


The molecule <smiles>C[C@H](CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)O)C</smiles> is a cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oic acid and coenzyme A. It has a role as a mouse metabolite. It is a conjugate acid of a 3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA(4-).


The molecule <smiles>S(O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)[C@H](O[C@H]4[C@@H](O)[C@H](O[C@@H](O)[C@@H]4NC(=O)C)CO[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5NC(=O)C)CO)O[C@@H]([C@@H]2O)CO)O[C@@H]([C@@H]1O)CO)(O)(=O)=O</smiles> <smiles>S(O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)[C@H](O[C@H]4[C@@H](O)[C@H](O[C@@H](O)[C@@H]4NC(=O)C)CO[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5NC(=O)C)CO)O[C@@H]([C@@H]2O)CO)O[C@@H]([C@@H]1O)CO)(O)(=O)=O</smiles> is [(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-5-Acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,6-dihydroxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .


The molecule <smiles>CSCCCCCCCCC(=S)NO</smiles> is a methyl sulfide that is nonylthiohydroximate in which one of the terminal methyl hydrogens has been replaced by a methylthio group. It is a thiohydroximic acid and a methyl sulfide.


The molecule <smiles>NC(=O)N1c2ccccc2C=Cc2ccccc12</smiles> <smiles>NC(=O)N1c2ccccc2C=Cc2ccccc12</smiles> is A dibenzoazepine that is 5H-dibenzo[b,f]azepine carrying a carbamoyl substituent at the azepine nitrogen, used as an anticonvulsant. It has the role of antimanic drug . It has the role of analgesic . It has the role of non-narcotic analgesic . It has the role of anticonvulsant . It has the role of xenobiotic . It has the role of sodium channel blocker . It has the role of mitogen . It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor . It has the role of glutamate transporter activator . It has the role of environmental contaminant . It has the role of drug allergen . It is also related to or classified as dibenzoazepine  . It is also related to or classified as ureas .


The molecule <smiles>C1[C@@H]2N(C1=O)C=CS2</smiles> is an organic heterobicyclic compound that consists of (5R)-4-thia-1-azabicyclo[3.2.0]hept-2-ene bearing a 7-keto substituent. The parent of the class of penems. It derives from a penam.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-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>CCCCCCCCCCCCCCCCCCCCCCCCCCCC=O</smiles> is a long-chain fatty aldehyde resulting from the formal oxidation of the hydroxy group of octacosan-1-ol. It has a role as a plant metabolite. It is a long-chain fatty aldehyde and a 2,3-saturated fatty aldehyde. It derives from a hydride of an octacosane.


The molecule <smiles>O=C1C[C@H]2C=C([C@@H](C(=CCO)C)[C@H]([C@@H]2[C@H](C1)C)/C=C/C=C/C(=O)O)C</smiles> <smiles>O=C1C[C@H]2C=C([C@@H](C(=CCO)C)[C@H]([C@@H]2[C@H](C1)C)/C=C/C=C/C(=O)O)C</smiles> is Carneic acid K. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>C1=C([C@@H]([C@H]([C@H]([C@@H]1Cl)Cl)Cl)Cl)Cl</smiles> is a chlorocyclohexene that is cyclohexene which carries 5 chlorines at positions 1,3,4,5 and 6, respectively. It has (3R,4S,5S,6R) configuration. It is an enantiomer of a (3S,4R,5R,6S)-1,3,4,5,6-pentachlorocyclohexene.


The molecule <smiles>COC(=O)c1ccc(O)cc1</smiles> <smiles>COC(=O)c1ccc(O)cc1</smiles> is A 4-hydroxybenzoate ester resulting from the formal condensation of the carboxy group of 4-hydroxybenzoic acid with methanol. It is the most frequently used antimicrobial preservative in cosmetics. It occurs naturally in several fruits, particularly in blueberries. It has the role of antifungal agent . It has the role of neuroprotective agent . It has the role of antimicrobial food preservative . It has the role of plant metabolite . It is also related to or classified as paraben  .


The molecule <smiles>CCCCCC(=O)/C=C/C=O</smiles> is the enal that is (E)-non-2-enal substituted with an oxo group at C-4. It has a role as a human metabolite. It is an enal and an enone.


The molecule <smiles>[H][C@]1(COP(O)(=O)OP(O)(O)=O)[C@]([H])(\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@]1(C)CC\C=C(/C)CCC=C(C)C</smiles> <smiles>[H][C@]1(COP(O)(=O)OP(O)(O)=O)[C@]([H])(\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@]1(C)CC\C=C(/C)CCC=C(C)C</smiles> is A triterpenyl phosphate that is presqualene in which the hydroxy hydrogen has been replaced by a diphosphate group. It has the role of mouse metabolite . Its functional parent is presqualene alcohol . It is a conjugate acid of presqualene diphosphate(3-) . It is also related to or classified as triterpenoid  . It is also related to or classified as triterpenyl phosphate .


The molecule <smiles>O=C1C2=C3OC(=CC(C3=C(C(O)(C(=O)OC)C4OC(C(O)C(C4O)OC)C)C=C2C(=O)C=5C1=C(O)C(=CC5)C6OC(C(OC7OC(C(O)C(C7)OC)C)C(C6)(NC)C)C)=O)C8(OC8C)C</smiles> <smiles>O=C1C2=C3OC(=CC(C3=C(C(O)(C(=O)OC)C4OC(C(O)C(C4O)OC)C)C=C2C(=O)C=5C1=C(O)C(=CC5)C6OC(C(OC7OC(C(O)C(C7)OC)C)C(C6)(NC)C)C)=O)C8(OC8C)C</smiles> is Altromycin A. It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#17-CoA; major species at pH 7.3. It is a conjugate base of an oscr#17-CoA.


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)NC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A derivative that consists of a branched decasaccharide made up from two galactose, give glucose, one N-acetylglucosamine and two Kdo (one at the reducing end) units connected to lipid A via an alpha-(2->6)-linkage. It is a member of lipid As and a dodecanoate ester.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O</smiles> is a glycosylxylose consisting of beta-D-glucopyranose and beta-D-xylofuranose residues joined in sequence by a (1->5) glycosidic bond. It derives from a beta-D-glucose and a beta-D-xylofuranose.


The molecule <smiles>[H]C(=Cc1ccccc1O)C(O)=O</smiles> <smiles>[H]C(=Cc1ccccc1O)C(O)=O</smiles> is A monohydroxycinnamic acid in which the hydroxy substituent is located at C-2 of the phenyl ring. It has the role of plant metabolite . It is a conjugate acid of 2-coumarate . It is also related to or classified as coumaric acid .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#19-CoA; major species at pH 7.3. It is a conjugate base of an oscr#19-CoA.


The molecule <smiles>[H]C(=O)Nc1c(N[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)nc(N)[nH]c1=O</smiles> <smiles>[H]C(=O)Nc1c(N[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)nc(N)[nH]c1=O</smiles> is the dianion obtained by removal of the two acidic protons from the phosphate group of 2-amino-5-formylamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate. It is also related to or classified as N-glycosyl compound  . It is also related to or classified as formamides , ribose monophosphate , pyrimidone , aminopyrimidine , organophosphate oxoanion .


The molecule <smiles>C1=CC=C(C(=C1)N)S(=O)(=O)[O-]</smiles> is an aminobenzenesulfonate that is the conjugate base of 2-aminobenzenesulfonic acid. It is a conjugate base of a 2-aminobenzenesulfonic acid.


The molecule <smiles>CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 24:0 in which the acyl groups specified at positions 1 and 2 are nonanoyl and pentadecanoyl respectively. It derives from a nonanoic acid and a pentadecanoic acid.


The molecule <smiles>[Cl-].COC(=O)C(C1CCCC[NH2+]1)c1ccccc1</smiles> <smiles>[Cl-].COC(=O)C(C1CCCC[NH2+]1)c1ccccc1</smiles> is methylphenidate hydrochloride. It has the role of central nervous system stimulant . It is also related to or classified as hydrochloride .


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


The molecule <smiles>CC(C)=CCc1cc(ccc1O)C([O-])=O</smiles> <smiles>CC(C)=CCc1cc(ccc1O)C([O-])=O</smiles> is A monohydroxybenzoate that is the conjugate base of 3-dimethylallyl-4-hydroxybenzoic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as monohydroxybenzoate .


The molecule <smiles>N12C(=[N+](C([C-](C1=O)C3=CC(=CC(=C3)Cl)Cl)=O)CC=4SC(=NC4)Cl)C(=CC=C2)C</smiles> <smiles>N12C(=[N+](C([C-](C1=O)C3=CC(=CC(=C3)Cl)Cl)=O)CC=4SC(=NC4)Cl)C(=CC=C2)C</smiles> is A pyridopyrimidine that is 9-methyl-2,4-dioxo-2H-pyrido[1,2-a]pyrimidine substituted at positions 1 and 3 by (2-chloro-1,3-thiazol-5-yl)methyl and 3,5-dichlorophenyl groups respectively. A mesoionic insecticide used for control of rice hoppers. It has the role of agrochemical . It is also related to or classified as dichlorobenzene  .    It is also related to or classified as pyridopyrimidine  . It is also related to or classified as organochlorine insecticide , iminium betaine , 1,3-thiazoles .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C4=CC=C(C=C4)Cl</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C4=CC=C(C=C4)Cl</smiles> is N-[(5S,6R,9R)-8-(4-chlorophenyl)sulfonyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(C([C@H]([C@H]([C@@H](COP(=O)(O)O)O)O)O)=O)OP(=O)(O)O</smiles> <smiles>C(C([C@H]([C@H]([C@@H](COP(=O)(O)O)O)O)O)=O)OP(=O)(O)O</smiles> is keto-D-tagatose 1,6-bisphosphate. Its functional parent is keto-D-tagatose . It is also related to or classified as D-tagatose 1,6-bisphosphate .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CC([C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CC(=O)NC5=O)O)O)O)O)O</smiles> is a UDP-amino sugar that is an intermediate in the biosynthesis of the tunicamycins. It has a role as a bacterial metabolite. It is an UDP-amino sugar and a member of uridines. It is a conjugate acid of an UDP-N-acetyltunicamine-uracil(2-).


The molecule <smiles>C(=O)(C1=C(C(=CC=C1)N(C(C2=CC=CC=C2)=O)C)F)NC3=C(C=C(C=C3Br)C(C(F)(F)F)(C(F)(F)F)F)C(F)(F)F</smiles> <smiles>C(=O)(C1=C(C(=CC=C1)N(C(C2=CC=CC=C2)=O)C)F)NC3=C(C=C(C=C3Br)C(C(F)(F)F)(C(F)(F)F)F)C(F)(F)F</smiles> is A benzamide obtained by formal condensation of the carboxy group of 3-[benzoyl(methyl)amino]-2-fluorobenzoic acid with the amino group of 2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)aniline. An insecticide that exhibits high larvicidal activity against Spodoptera litura and is effective against pests with resistance to cyclodienes and fipronil. It has the role of insecticide . It has the role of agrochemical . It has the role of GABA antagonist .     It is also related to or classified as monofluorobenzenes  . It is also related to or classified as benzamides , bromobenzenes , organofluorine insecticide , (trifluoromethyl)benzenes .


The molecule <smiles>CC1=CC(=CC2=C1C(=CC(=O)O2)O)O</smiles> is a hydroxycoumarin that is 2H-chromen-2-one substituted by a hydroxy group at positions 4 and 7, and a methyl group at position 5. It has a role as an Aspergillus metabolite and a plant metabolite. It is a conjugate acid of a 4,7-dihydroxy-5-methylcoumarin(1-).


The molecule <smiles>[O-]C(=O)\C=C\C([O-])=O</smiles> <smiles>[O-]C(=O)\C=C\C([O-])=O</smiles> is A C4-dicarboxylate that is the E-isomer of but-2-enedioate(2-). It has the role of metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as butenedioate  . It is also related to or classified as C4-dicarboxylate  .


The molecule <smiles>CC1=C(C=CC(=C1)C2=NOC(=N2)C)C3=CC=C(C=C3)C(=O)NC4=CC(=C(C=C4)OC)N5CC[NH+](CC5)C</smiles> is an organic cation obtained via selective monoprotonation of the piperazine ring of GR 127935. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a GR 127935.


The molecule <smiles>CCCCCCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)/C=C/C</smiles> is an enoate ester obtained by formal condensation of the carboxy group of 3-methylacrylic acid with the phenolic hydroxy group of 2,4-dinitro-6-(octan-2-yl)phenol. It is a C-nitro compound and an enoate ester.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino trisaccharide consisting of N-acetylglucosamine having a fucosyl residue attached at the 3-position via an alpha-linkage and a galactosyl residue attached at the 4-position via a beta-linkage. It has the role of epitope . It has the role of antigen . It is also related to or classified as glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>COc1cc(O)c2c(c1)oc1ccc(OC)c(O)c1c2=O</smiles> <smiles>COc1cc(O)c2c(c1)oc1ccc(OC)c(O)c1c2=O</smiles> is A member of the class of  xanthones that is  swertianin in which the hydroxy group at position 2 has been replaced by a methoxy group. It has the role of plant metabolite . Its functional parent is swertianin . It is also related to or classified as polyphenol , aromatic ether , xanthones .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 26 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]753)CC(C8C6CC)=O)C(=C4C)CC(C)C)C(=C2C)C=C</smiles> <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]753)CC(C8C6CC)=O)C(=C4C)CC(C)C)C(=C2C)C=C</smiles> is A chlorophyllide obtained by hydrolysis of the terpenoid ester moiety of 12-ethyl-8-isobutyl-3-vinylbacteriochlorophyll d. It has the role of bacterial metabolite . It is a conjugate acid of 12-ethyl-8-isobutyl-3-vinylbacteriochlorophyllide d(1-) . It is also related to or classified as monocarboxylic acid , chlorophyllide .


The molecule <smiles>CC1(CC(=O)C2=C(O1)C=C3C=C(C(=C(C3=C2O)OC)C4=C5C(=C(C6=C4C=C(C=C6OC)OC)O)C(=O)CC(O5)(C)O)OC)O</smiles> is a dimeric naphthopyran with formula C32H30O12, isolated from several Aspergillus species. It has a role as an Aspergillus metabolite and a marine metabolite. It is a biaryl, a polyphenol, an aromatic ether, a cyclic hemiketal, an aromatic ketone, a cyclic ketone and a naphtho-gamma-pyrone.


The molecule <smiles>CC(C)CCCC(C)CCC(=O)[O-]</smiles> is a branched-chain saturated fatty acid anion that is nonanoate with methyl branches at C-4 and C-8. Major species at pH 7.3. It is a branched-chain saturated fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a 4,8-dimethylnonanoic acid.


The molecule <smiles>C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O</smiles> is a triterpenoid saponin that is the glucosiduronide derivative of 3beta-hydroxy-11-oxoolean-12-en-30-oic acid. It has a role as an EC 3.4.21.5 (thrombin) inhibitor and a plant metabolite. It is a glucosiduronic acid, a tricarboxylic acid, a pentacyclic triterpenoid, an enone and a triterpenoid saponin. It is a conjugate acid of a glycyrrhizinate(3-).


The molecule <smiles>CC[N+](C)(C/C=C/C1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\\OCF)/C3=NSC(=N3)N)SC1)C(=O)[O-])CC(=O)N</smiles> is a fourth-generation cephalosporin antibiotic having (1E)-3-[(2-amino-2-oxoethyl)(ethyl)methylazaniumyl]prop-1-en-1-yl and {(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[(fluoromethoxy)imino]acetyl}amino side groups located at positions 3 and 7 respectively. It has a role as an antimicrobial agent. It is a cephalosporin and a member of thiadiazoles.


The molecule <smiles>O[C@H]1C=C[C@](CC(=O)C([O-])=O)(C=C1)C([O-])=O</smiles> <smiles>O[C@H]1C=C[C@](CC(=O)C([O-])=O)(C=C1)C([O-])=O</smiles> is A prephenate(2-) obtained by deprotonation of both carboxy groups of (1s,4s)-prephenic acid; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as prephenate(2-)  .


The molecule <smiles>C(C[N+](=O)[O-])CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a beta-D-glucoside having 3-nitropropyl as the anomeric alkyl group. It has a role as a phytotoxin. It is a C-nitro compound and a beta-D-glucoside. It derives from a beta-D-glucose.


The molecule <smiles>CCC(C(=O)O)C(=O)O</smiles> is a dicarboxylic acid obtained by substitution of one of the methylene hydrogens of malonic acid by an ethyl group. It has a role as a human metabolite. It derives from a malonic acid. It is a conjugate acid of an ethylmalonate and an ethylmalonate(2-).


The molecule <smiles>S(OC[C@H]1O[C@@H](OC[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@@H](NC(=O)C)CO)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)CO)(O)(=O)=O</smiles> <smiles>S(OC[C@H]1O[C@@H](OC[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@@H](NC(=O)C)CO)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)CO)(O)(=O)=O</smiles> is [(2R,3S,4R,5R,6R)-5-Acetamido-6-[(2R,3S,4R,5S)-5-acetamido-2,3,6-trihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .


The molecule <smiles>CC(C)NC1=NC(=O)NC(=O)N1</smiles> is a dihydroxy-1,3,5-triazine consisting of ammelide bearing an N-isopropyl substituent. It is a dihydroxy-1,3,5-triazine and a monoamino-1,3,5-triazine. It derives from an ammelide.


The molecule <smiles>[H]C(=O)CCCC(N)C(O)=O</smiles> <smiles>[H]C(=O)CCCC(N)C(O)=O</smiles> is an alpha-amino acid consisting of lysine having an oxo group in place of the side-chain amino group. It is also related to or classified as non-proteinogenic alpha-amino acid .


The molecule <smiles>C=C1CCOC1=O</smiles> is a butan-4-olide having a methylene group at the 3-position. It has a role as a gastrointestinal drug and an anti-ulcer drug.


The molecule <smiles>C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C21)C(=O)[O-]</smiles> is an amino acid betaine obtaine by exhaustive methylation of the alpha-amino group of L-tryptophan with concomitant deprotonation of the carboxy group. It has a role as a plant metabolite, a xenobiotic and a fungal metabolite. It is an amino-acid betaine, a L-tryptophan derivative and an indole alkaloid.


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OCC1C(C(C(N2C=NC3=C(N)N=CN=C32)O1)O)OP(O)(O)=O)C(/C(=N/CC/C(=N/CCSC(CC(=O)O)=O)/O)/O)O.[Li]</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OCC1C(C(C(N2C=NC3=C(N)N=CN=C32)O1)O)OP(O)(O)=O)C(/C(=N/CC/C(=N/CCSC(CC(=O)O)=O)/O)/O)O.[Li]</smiles> is malonyl-CoA lithium salt. Its functional parent is coenzyme A . It is also related to or classified as organic molecular entity .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=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 acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (6Z,9Z,12Z,15Z)-octadecatetraenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (6Z,9Z,12Z,15Z)-octadecatetraenoyl-CoA.


The molecule <smiles>O=C1N2C3=C(C=CC=C3)[C@]([C@H]2NC4=C1C=CC=C4)(O)C[C@@H]5NC(=O)[C@H](CC6=CC=C(O)C=C6)NC5=O</smiles> <smiles>O=C1N2C3=C(C=CC=C3)[C@]([C@H]2NC4=C1C=CC=C4)(O)C[C@@H]5NC(=O)[C@H](CC6=CC=C(O)C=C6)NC5=O</smiles> is Aspertryptanthrin A. It is also related to or classified as organonitrogen heterocyclic compound , organic heterotetracyclic compound .


The molecule <smiles>C1=CC(=C(C=C1C2=C(C=C3C(=CC(=O)C=C3O2)O)O)O)[O-]</smiles> is an organic anion obtained by selective deprotonation of the 3- and 5-hydroxy groups of cyanidin(1+). It is a conjugate base of a cyanidin cation.


The molecule <smiles>CCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCC</smiles> is a 2,3-diacyl-sn-glycerol in which both acyl groups are specified as caproyl (hexanoyl). It is a 2,3-diacyl-sn-glycerol and a hexanoate ester.


The molecule <smiles>C1Cc2cccc3cccc1c23</smiles> <smiles>C1Cc2cccc3cccc1c23</smiles> is A polycyclic aromatic hydrocarbon derived from naphthalene by the addition of an ethylene bridge connecting C-1 and C-8. It is also related to or classified as acenaphthenes .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C=CC4=CC(=O)C=C[C@]34C</smiles> is an androstanoid that is androsta-1,4,6-triene substituted by oxo groups at positions 3 and 17. It has a role as an EC 1.14.14.14 (aromatase) inhibitor and a human xenobiotic metabolite. It is a 17-oxo steroid, an androstanoid and a 3-oxo-Delta(1),Delta(4)-steroid.


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)C(=O)CC3CC3</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)C(=O)CC3CC3</smiles> is 1-[(5R,6R,9S)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-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>CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)O)C)C)CO)O</smiles> is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a triol, a pentacyclic triterpenoid and a cyclic terpene ketone.


The molecule <smiles>C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O</smiles> <smiles>C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O</smiles> is the acyclic form of L-rhamnose. It is also related to or classified as aldehyde  . It is also related to or classified as L-rhamnose .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranosyl, beta-D-mannopyranosyl and 2-acetamido-beta-D-glucopyranosyl residues joined in sequence by (1->2) and (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-Manp-(1->4)-beta-D-GlcpNAc and a beta-D-GlcpNAc-(1->4)-beta-D-Manp.


The molecule <smiles>O=C1NC(=O)C=C1</smiles> <smiles>O=C1NC(=O)C=C1</smiles> is A cyclic dicarboximide in which the two carboacyl groups on nitrogen together with the nitogen itself form a 1H-pyrrole-2,5-dione structure. It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor . Its functional parent is maleic acid .  It is also related to or classified as dicarboximide  . It is also related to or classified as maleimides .


The molecule <smiles>CNC(=N)NCCC[C@H]([NH3+])C([O-])=O</smiles> <smiles>CNC(=N)NCCC[C@H]([NH3+])C([O-])=O</smiles> is the zwitterion obtained from N(omega)-methyl-L-arginine by transfer of a proton from the carboxylic acid group to the alpha-amino group. It is also related to or classified as guanidines , amino-acid zwitterion .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC[C@H](COP(=O)(O)O)O</smiles> is a 1-acyl-sn-glycerol 3-phosphate in which the 1-O-acyl group is specified as arachidonoyl. It has a role as a metabolite. It derives from an arachidonic acid. It is a conjugate base of a 1-arachidonoyl-sn-glycerol 3-phosphate(2-).


The molecule <smiles>O=C(N[C@@H]([C@H](O)[C@@H](C(=O)O)C)C(C)C)/C=[N+](/OC)\[O-]</smiles> <smiles>O=C(N[C@@H]([C@H](O)[C@@H](C(=O)O)C)C(C)C)/C=[N+](/OC)\[O-]</smiles> is Nitracidomycin A. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)OC(=O)/C=C/C2=CC=C(C=C2)O</smiles> is a cyclohexenecarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a shikimic acid. It is a conjugate acid of a 4-coumaroylshikimate.


The molecule <smiles>CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)C=C(C)C</smiles> is an enoate ester obtained by formal condensation of the carboxy group of 3,3-dimethylacrylic acid with the phenolic hydroxy group of dinoseb. It is a C-nitro compound and an enoate ester. It derives from a dinoseb.


The molecule <smiles>C1=CC(=CC=C1C(C(=O)O)O)O</smiles> is a 2-hydroxy carboxylic acid that is mandelic acid bearing a phenolic hydroxy substituent at position 4. It has a role as a metabolite. It is a 2-hydroxy carboxylic acid and a member of phenols. It derives from a mandelic acid. It is a conjugate acid of a 4-hydroxymandelate.


The molecule <smiles>S1C2=C(SC3=C1C(N(C3=O)C)=O)C(N(C2=O)C)=O</smiles> <smiles>S1C2=C(SC3=C1C(N(C3=O)C)=O)C(N(C2=O)C)=O</smiles> is an organonitrogen heterocyclic compound that is 1H,5H-[1,4]dithiino[2,3-c:5,6-c']dipyrrole-1,3,5,7(2H,6H)-tetrone substituted at positions 2 and 6 by methyl groups. It has the role of antifungal agrochemical . Its functional parent is maleimide . It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound , organosulfur pesticide , dicarboximide fungicide .


The molecule <smiles>Oc1cc(cc(O)c1O)C([O-])=O</smiles> <smiles>Oc1cc(cc(O)c1O)C([O-])=O</smiles> is A trihydroxybenzoate that is the conjugate base of gallic acid. It has the role of plant metabolite . It has the role of human xenobiotic metabolite . It is also related to or classified as trihydroxybenzoate .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](O)COP(=O)(OC[C@@H](O)COC(=O)CCCCCCC/C=C\\CCCCCCCC)[O-]</smiles> is a 3,3'-lysobisphosphatidate obtained by deprotonation of the phosphate OH group of (S,S)-bis-(3-oleoylglycero)-1-phosphate; major species at pH 7.3. It is a conjugate base of a (S,S)-bis-(3-oleoylglycero)-1-phosphate.


The molecule <smiles>C1=NC(=O)NC(=C1CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)N</smiles> is a beta-D-glucoside derived from formal condensation of the hydroxy group of 5-(hydroxymethyl)cytosine with the anomeric hydroxy group of D-glucopyranose. It is a beta-D-glucoside, a pyrimidone and an aminopyrimidine. It derives from a 5-(hydroxymethyl)cytosine.


The molecule <smiles>C(CC(=O)N[C@@H](CS[Se])C(=O)NCC(=O)O)[C@@H](C(=O)O)N</smiles> is a glutathione derivative that is glutathione in which the hydrogen attached to the sulfur is replaced by a selenol group. It has a role as a metabolite and an Escherichia coli metabolite. It is a glutathione derivative and a thioselenide. It contains a selenol group. It is a conjugate acid of a glutathioselenol(1-).


The molecule <smiles>[Na+].C=1(S(NC=2C=CC=CC2C(=O)NCC([O-])=O)(=O)=O)C=CC(OC(C(C)(C)C)=O)=CC1.O.O.O.O</smiles> <smiles>[Na+].C=1(S(NC=2C=CC=CC2C(=O)NCC([O-])=O)(=O)=O)C=CC(OC(C(C)(C)C)=O)=CC1.O.O.O.O</smiles> is Sivelestat sodium hydrate. Its functional parent is N-benzoylglycine . It is also related to or classified as N-acylglycine  .


The molecule <smiles>C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)/C=C/C=C(\\C)/C=C/C(=O)[C@@]3(C[C@H](CC3(C)C)O)C</smiles> is a epoxycarotenol that is capsanthin in which the 5,6-double bond has been epoxidised. It has a role as a plant metabolite. It is a carotenone and an epoxycarotenol. It derives from a capsanthin.


The molecule <smiles>c1ccc2scnc2c1</smiles> <smiles>c1ccc2scnc2c1</smiles> is an organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles. It has the role of xenobiotic . It has the role of plant metabolite . It has the role of environmental contaminant . It is also related to or classified as benzothiazoles .


The molecule <smiles>O1C(O)(CC(=O)C2=C1C(=C(OC)C=C2O)C)C3=CC=CC=C3</smiles> <smiles>O1C(O)(CC(=O)C2=C1C(=C(OC)C=C2O)C)C3=CC=CC=C3</smiles> is 2,5-Dihydroxy-7-methoxy-8-methylflavanone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(C)=O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(C)=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(C)=O)O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7CO)O[C@H]8[C@@H]([C@H](C(O[C@@H]8CO)O)NC(C)=O)O)NC(C)=O)O</smiles> <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(C)=O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(C)=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(C)=O)O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7CO)O[C@H]8[C@@H]([C@H](C(O[C@@H]8CO)O)NC(C)=O)O)NC(C)=O)O</smiles> is A branched amino octasaccharide consisting of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine trisaccharide in which the mannose residue carries N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-beta-D-glucosaminyl-(1->4)]-alpha-D-mannosyl and N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl units through (1->3) and (1->6) linkages respectively. It is also related to or classified as amino octasaccharide .


The molecule <smiles>C([C@@H](C(=O)[O-])[NH3+])OS(=O)(=O)[O-]</smiles> is conjugate base of L-serine O-sulfate having the carboxylic acid and sulfate functions in anionic form and a protonated nitrogen. It is a conjugate base of a L-serine O-sulfate.


The molecule <smiles>C1COC(=O)[C@H]1NC(=O)/C=C/C2=CC=C(C=C2)O</smiles> is an N-acyl-L-homoserine lactone having 4-coumaroyl as the acyl substituent. It has a role as a signalling molecule and a metabolite.


The molecule <smiles>COC1=C(C=C(C=C1)/C=C/C(=O)O)O</smiles> is a ferulic acid consisting of trans-cinnamic acid bearing methoxy and hydroxy substituents at positions 4 and 3 respectively on the phenyl ring. It has a role as a metabolite, a biomarker and an antioxidant.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CCOCC4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CCOCC4</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-5-[4-oxanyl(oxo)methyl]-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]4[C@@H](COP(O)(O)=O)O[C@@H]([C@@H]4O)n4c[n+](c5cc(C)c(C)cc45)[Co-3]456(C[C@H]7O[C@H]([C@H](O)[C@@H]7O)n7cnc8c(N)ncnc78)N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O</smiles> <smiles>[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]4[C@@H](COP(O)(O)=O)O[C@@H]([C@@H]4O)n4c[n+](c5cc(C)c(C)cc45)[Co-3]456(C[C@H]7O[C@H]([C@H](O)[C@@H]7O)n7cnc8c(N)ncnc78)N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O</smiles> is adenosylcobalamin 5'-phosphate. Its functional parent is cobamamide . It is a conjugate acid of adenosylcobalamin 5'-phosphate(2-) . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O.[Cl-]</smiles> is an anthocyanidin chloride that has pelargonidin as the cationic counterpart. It has a role as a phytoestrogen and a plant metabolite. It contains a pelargonidin.


The molecule <smiles>CC=1C=2C=C(C=CC2SC1C=3C=C(NS(C4=CC=CC=C4Cl)(=O)=O)N(C)N3)Cl</smiles> <smiles>CC=1C=2C=C(C=CC2SC1C=3C=C(NS(C4=CC=CC=C4Cl)(=O)=O)N(C)N3)Cl</smiles> is ML-60218. It has the role of EC 2.7.7.6 (RNA polymerase) inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(O1)[O-])[O-])O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 2'-3'-cGAMP; major species at pH 7.3. It derives from a Gp[2'-5']Ap[3'](3-). It is a conjugate base of a 2'-3'-cGAMP.


The molecule <smiles>[9Be]</smiles> is the stable isotope of beryllium with relative atomic mass 9.012182, 100 atom percent natural abundance and nuclear spin 3/2.


The molecule <smiles>NCc1[nH]cc(CCC(O)=O)c1CC(O)=O</smiles> <smiles>NCc1[nH]cc(CCC(O)=O)c1CC(O)=O</smiles> is A dicarboxylic acid that is pyrole bearing aminomethyl, carboxymethyl and 2-carboxyethyl substituents at positions 2, 3 and 4 respectively. It has the role of metabolite . It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of porphobilinogen(1-) . It is also related to or classified as pyrroles , dicarboxylic acid , aralkylamino compound .


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)CC3CC3)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)CC3CC3)C</smiles> is N-[(4S,7R,8S)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-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>CNC(=O)C1=CC=CC2=C1C=CC(=C2)OC3=C4C=C(C(=CC4=NC=C3)OCC5(CC5)N)OC.Cl</smiles> is a hydrochloride salt obtained by reaction of 6-({7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl}oxy)-N-methyl-1-naphthamide with one equivalent of hydrochloric acid. E-3810 is a dual VEGFR and FGFR inhibitor It has a role as an antineoplastic agent, a fibroblast growth factor receptor antagonist and a vascular endothelial growth factor receptor antagonist. It contains an E-3810(1+).


The molecule <smiles>O1[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> <smiles>O1[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is A glycosylgalactose consisting of a beta-D-glucopyranose residue and a D-galactopyranose residue joined in sequence by a (1->6) glycosidc bond. It is also related to or classified as glycosylgalactose .


The molecule <smiles>O[C@@H]1CC(=CC(=O)[C@H]1O)C(O)=O</smiles> <smiles>O[C@@H]1CC(=CC(=O)[C@H]1O)C(O)=O</smiles> is A 4-oxo monocarboxylic acid that is shikimic acid in which the allylic hydroxy group has been oxidised to the corresponding keto group. It has the role of plant metabolite . Its functional parent is shikimic acid . It is a conjugate acid of 3-dehydroshikimate . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as 4-oxo monocarboxylic acid , 4-hydroxy monocarboxylic acid , 5-hydroxy monocarboxylic acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a tetradecaprenyl diphosphate having two (E)- and eleven (Z)-double bonds. It is a conjugate acid of a ditrans,polycis-tetradecaprenyl diphosphate(3-).


The molecule <smiles>CC(=O)C</smiles> is a methyl ketone that consists of propane bearing an oxo group at C2. It has a role as a polar aprotic solvent, a human metabolite and an EC 3.5.1.4 (amidase) inhibitor. It is a methyl ketone, a ketone body, a volatile organic compound and a member of propanones.


The molecule <smiles>C([C@H]([C@H](C(=O)COP(=O)([O-])[O-])O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-ribulose 5-phosphate. Major structute at pH 7.3. It is a conjugate base of a D-ribulose 1-phosphate.


The molecule <smiles>CC[C@](O)(C(C)=O)C([O-])=O</smiles> <smiles>CC[C@](O)(C(C)=O)C([O-])=O</smiles> is (S)-2-acetyl-2-hydroxybutanoate. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is butyrate . It is also related to or classified as 3-oxo monocarboxylic acid anion  . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>Cc1c(N)cc(N)cc1[N+]([O-])=O</smiles> <smiles>Cc1c(N)cc(N)cc1[N+]([O-])=O</smiles> is A member of the class of amino-nitrotoluenes that is 2,4-diaminotoluene bearing a nitro substituent at position 6. It has the role of xenobiotic metabolite . It is also related to or classified as amino-nitrotoluene .


The molecule <smiles>CC(C)=CCO</smiles> <smiles>CC(C)=CCO</smiles> is prenol. It is also related to or classified as prenols  . It is also related to or classified as alkenyl alcohol .


The molecule <smiles>OC1CCCCC1=O</smiles> <smiles>OC1CCCCC1=O</smiles> is 2-hydroxycyclohexan-1-one. It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as hydroxycyclohexanone .


The molecule <smiles>CSCCCCCCC[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-polyhomomethionine zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-pentahomomethionine; major species at pH 7.3. It is a L-polyhomomethionine zwitterion and a pentahomomethionine zwitterion. It is a tautomer of a L-pentahomomethionine.


The molecule <smiles>C(C[C@@H](C(=O)O)NCCC(=O)O)CN=C(N)N</smiles> is an alpha-N-substituted L-arginine, a member of guanidines and an amino dicarboxylic acid. It is a tautomer of a N(2)-(2-carboxyethyl)-L-arginine dizwitterion.


The molecule <smiles>C1=CC(=NC(N1[C@@H]2O[C@H](COP(O[C@@]3(C[C@@H](O)[C@@H](O)[C@](O3)([C@H](O)CN)[H])C(=O)O)(=O)O)[C@H]([C@H]2O)O)=O)N</smiles> <smiles>C1=CC(=NC(N1[C@@H]2O[C@H](COP(O[C@@]3(C[C@@H](O)[C@@H](O)[C@](O3)([C@H](O)CN)[H])C(=O)O)(=O)O)[C@H]([C@H]2O)O)=O)N</smiles> is A CMP-sugar having 8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid as the sugar component. It has the role of bacterial metabolite . Its functional parent is 8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid . It is a conjugate acid of CMP-8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonate(1-) . It is also related to or classified as CMP-sugar  .


The molecule <smiles>CN1CCCC1C2=CN=CC=C2</smiles> is an N-alkylpyrrolidine that consists of N-methylpyrrolidine bearing a pyridin-3-yl substituent at position 2. It is a N-alkylpyrrolidine, a pyridine alkaloid and a pyrrolidine alkaloid.


The molecule <smiles>CCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is tetraanion of (S)-3-hydroxylauroyl-CoA arising from deprotonation of the phosphate and diphosphate functions; principal microspecies at pH 7.3. It is also related to or classified as medium-chain (3S)-hydroxy fatty acyl-CoA(4-)  . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-)  . It is also related to or classified as medium-chain fatty acyl-CoA(4-)  . It is also related to or classified as fatty acyl-CoA(4-)  .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=NOC(=C3)C)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=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 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]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>Cl.COc1ccc(cc1)C(=O)Nc1ccccc1CCC1CCCCN1C</smiles> <smiles>Cl.COc1ccc(cc1)C(=O)Nc1ccccc1CCC1CCCCN1C</smiles> is the hydrochloride salt of encainide. A class Ic antiarrhythmic, it was used for the treatment of severe or life-threatening ventricular arrhythmias, but it was associated with increased death rates in patients who had asymptomatic heart rhythm abnormalities after a recent heart attack and was withdrawn from the market. It has the role of anti-arrhythmia drug . It is also related to or classified as hydrochloride .


The molecule <smiles>C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3C=CC=C4O</smiles> is a hydroxychrysene that is chrysene in which the hydrogen at position 1 has been replaced by a hydroxy group. It is a metabolite of the polycyclic aromatic hydrocarbon chrysene. It has a role as a xenobiotic metabolite.


The molecule <smiles>CCC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O</smiles> is alpha-Ergocryptine in which the isobutyl (2-methylpropyl) substituent is replaced by sec-butyl (1-methylpropyl). It is a natural ergot alkaloid. Note that ergocryptine discussed in the literature prior to 1967, when beta-ergocryptine was separated from alpha-ergocryptine, is now referred to as alpha-ergocryptine. It derives from a hydride of an ergotaman.


The molecule <smiles>C(C(=O)[O-])(C(=O)[O-])O</smiles> is a dicarboxylic acid dianion and a hydroxymalonate. It derives from a malonate(2-). It is a conjugate base of a hydroxymalonate(1-).


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1N</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1N</smiles> is A member of the class of  benzoyl-CoAs having 2-aminobenzoyl as the S-acyl group. Its functional parent is benzoyl-CoA . Its functional parent is anthranilic acid . It is a conjugate acid of anthraniloyl-CoA(4-) . It is also related to or classified as benzoyl-CoAs .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCC(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 8-hydroxyoctanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from an 8-hydroxyoctanoic acid. It is a conjugate acid of an oscr#14(1-).


The molecule <smiles>COC1=C(C2=C3C(=C1)C=CN=C3C(=O)C4=CC5=C(C=C42)OCO5)OC</smiles> is an oxoaporphine alkaloid isolated from Annona glabra and has been shown to exhibit acetylcholinesterase inhibitory activity. It has a role as a plant metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is an organic heteropentacyclic compound, an oxacycle, an aromatic ether, an alkaloid antibiotic and an oxoaporphine alkaloid. It derives from an aporphine.


The molecule <smiles>O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Mn+2]</smiles> is a hydrate that is the hexahydrate form of manganese(II) sulfate. It has a role as a nutraceutical. It is a hydrate, a manganese molecular entity and a metal sulfate. It contains a manganese(II) sulfate.


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)[O-])O)O)O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin F2alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It derives from a prostaglandin F2alpha-CoA(4-). It is a conjugate base of a prostaglandin F2alpha.


The molecule <smiles>OC1C(=O)Nc2ccccc12</smiles> <smiles>OC1C(=O)Nc2ccccc12</smiles> is an oxindole that is 1,3-dihydro-2H-indol-2-one substituted by a hydroxy group at position 3. It is also related to or classified as oxindoles , hydroxyindoles .


The molecule <smiles>CC(=O)C1=C(O)C=C[C@@](C)(C1=O)c1c(O)c(C)c(O)c(C(C)=O)c1O</smiles> <smiles>CC(=O)C1=C(O)C=C[C@@](C)(C1=O)c1c(O)c(C)c(O)c(C(C)=O)c1O</smiles> is (6R)-2-acetyl-6-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-3-hydroxy-6-methylcyclohexa-2,4-dien-1-one. Its functional parent is phloroglucinol . It is a conjugate acid of (4R)-2-acetyl-4-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-4-methyl-3-oxocyclohexa-1,5-dien-1-olate . It is also related to or classified as cyclic ketone .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O</smiles> is a purine 2'-deoxyribonucleoside 5'-triphosphate having guanine as the nucleobase. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purine 2'-deoxyribonucleoside 5'-triphosphate, a guanyl deoxyribonucleotide and a deoxyguanosine phosphate. It is a conjugate acid of a dGTP(3-).


The molecule <smiles>N1=C(C(=NC=C1)C(F)(F)F)C(=O)NC2=CC=CC=C2C3=CC=C(C(=C3)F)F</smiles> <smiles>N1=C(C(=NC=C1)C(F)(F)F)C(=O)NC2=CC=CC=C2C3=CC=C(C(=C3)F)F</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of pyrazine-2-carboxylic acid with the amino function of 3',4'-difluoro[1,1'-biphenyl]-2-amine. It has the role of antifungal agrochemical .  It is also related to or classified as monocarboxylic acid amide  .  It is also related to or classified as difluorobenzene  . It is also related to or classified as biphenyls , pyrazines , organofluorine pesticide , aromatic amide .