The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O[C@@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O)O[C@@]8(C[C@@H]([C@H]([C@@H](O8)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)NC(=O)C)O)C(=O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialopentaosylceramide consisting of a alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glucosyl unit attached to the Cer(d18:1/22:0). It has a role as a mouse metabolite. It derives from a docosanoic acid.


The molecule <smiles>C1=CC(=CC(=C1)OC(=O)C=CC2=CC=CO2)C=O</smiles> <smiles>C1=CC(=CC(=C1)OC(=O)C=CC2=CC=CO2)C=O</smiles> is 3-(2-furanyl)-2-propenoic acid (3-formylphenyl) ester. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C[C@H](CCCCCCCCCCC/C=C\CCCCCCCC)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C[C@H](CCCCCCCCCCC/C=C\CCCCCCCC)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is (3S,15Z)-3-hydroxytetracosenoyl-CoA(4-). It is also related to or classified as very long-chain (S)-3-hydroxyacyl-CoA(4-)  . It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>Oc1cc2cc[nH]c2cc1O</smiles> <smiles>Oc1cc2cc[nH]c2cc1O</smiles> is 5,6-dihydroxyindole. It has the role of mouse metabolite . It is also related to or classified as dihydroxyindole .


The molecule <smiles>C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O</smiles> <smiles>C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O</smiles> is 4-Androstenediol. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>CCCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a 2,3-trans-enoyl CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-icosenoic acid. It is a trans-2-enoyl-CoA, a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a trans-2-icosenoyl-CoA(4-).


The molecule <smiles>CC(\C=C\C=C(C)\C=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C</smiles> <smiles>CC(\C=C\C=C(C)\C=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C</smiles> is capsanthin. It has the role of plant metabolite . It is also related to or classified as carotenone .


The molecule <smiles>C=1N=C(N=CC1)N2CCN(CC2)CCCCN3C(CC4(CC3=O)CCCC4)=O.Cl</smiles> <smiles>C=1N=C(N=CC1)N2CCN(CC2)CCCCN3C(CC4(CC3=O)CCCC4)=O.Cl</smiles> is A hydrochloride salt resulting from the reaction of equimolar amounts of buspirone and hydrogen chloride. It has the role of anxiolytic drug . It has the role of sedative . It has the role of serotonergic agonist . It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor . It is also related to or classified as hydrochloride .


The molecule <smiles>O[C@@H](CN1C[C@H](O)[C@H]1C([O-])=O)[C@H]([NH2+]CC[C@H](O)C([O-])=O)C([O-])=O</smiles> <smiles>O[C@@H](CN1C[C@H](O)[C@H]1C([O-])=O)[C@H]([NH2+]CC[C@H](O)C([O-])=O)C([O-])=O</smiles> is A doubly-charged tricarboxylic acid anion arising from deprotonation of the carboxy groups and protonation of the amino group of 3-epi-3-hydroxymugineic acid. It is also related to or classified as tricarboxylic acid anion .


The molecule <smiles>O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H](O)CC(=O)C([O-])=O</smiles> <smiles>O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H](O)CC(=O)C([O-])=O</smiles> is A carbohydrate acid anion that is a trianion arising from deprotonation of the carboxy and phospho groups of 8-phospho-3-deoxy-D-manno-oct-2-ulosonic acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organophosphate oxoanion , carbohydrate acid derivative anion .


The molecule <smiles>CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)OC</smiles> <smiles>CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)OC</smiles> is 2-[(1R,3R,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester. It is also related to or classified as amino acid amide .


The molecule <smiles>[Cl-].CC(C)(C)[NH2+]CC(O)COc1cccc2NC(=O)CCc12</smiles> <smiles>[Cl-].CC(C)(C)[NH2+]CC(O)COc1cccc2NC(=O)CCc12</smiles> is carteolol hydrochloride. It has the role of beta-adrenergic antagonist . It has the role of antihypertensive agent . It has the role of anti-arrhythmia drug . It has the role of antiglaucoma drug . It is also related to or classified as hydrochloride .


The molecule <smiles>c1ccc2oc(cc2c1)-c1ccncc1</smiles> <smiles>c1ccc2oc(cc2c1)-c1ccncc1</smiles> is 4-(1-benzofuran-2-yl)pyridine. It has the role of antidepressant . It is also related to or classified as pyridines , 1-benzofurans .


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


The molecule <smiles>C=1N(C(NC(C1C)=O)=O)[C@@H]2O[C@@H]([C@H](C2)O)COP(OP(OC3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)(=O)[O-])(=O)[O-]</smiles> <smiles>C=1N(C(NC(C1C)=O)=O)[C@@H]2O[C@@H]([C@H](C2)O)COP(OP(OC3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)(=O)[O-])(=O)[O-]</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-L-rhamnose; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>O=C1C2=C3OC(=CC(C3=C(COC4OC(C(O)C(C4)(N)C)C)C=C2C(=O)C=5C1=C(O)C(=CC5)[C@@H]6O[C@H]([C@@H](O[C@@H]7O[C@H]([C@@H](O)[C@H](C7)O)C)[C@H](C6)N(C)C)C)=O)C(O)(C(O)C)C</smiles> <smiles>O=C1C2=C3OC(=CC(C3=C(COC4OC(C(O)C(C4)(N)C)C)C=C2C(=O)C=5C1=C(O)C(=CC5)[C@@H]6O[C@H]([C@@H](O[C@@H]7O[C@H]([C@@H](O)[C@H](C7)O)C)[C@H](C6)N(C)C)C)=O)C(O)(C(O)C)C</smiles> is Pluraflavin B. It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .


The molecule <smiles>CCC(=O)CC(=O)c1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1CC(=O)OC</smiles> <smiles>CCC(=O)CC(=O)c1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1CC(=O)OC</smiles> is A methyl ester resulting from the formal condensation of aklanonic acid with methanol. Its functional parent is aklanonic acid . It is a conjugate acid of methyl aklanonate(1-) . It is also related to or classified as methyl ester  .  It is also related to or classified as dihydroxyanthraquinone  . It is also related to or classified as polyphenol .


The molecule <smiles>Cl.O=S(=O)(N1CCCNCC1)C1=CC=CC2=C1C=CN=C2</smiles> <smiles>Cl.O=S(=O)(N1CCCNCC1)C1=CC=CC2=C1C=CN=C2</smiles> is A hydrochloride obtained by reaction of fasudil with one equivalent of hydrochloric acid. It has the role of vasodilator agent . It has the role of antihypertensive agent . It has the role of calcium channel blocker . It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It has the role of neuroprotective agent . It has the role of nootropic agent . It is also related to or classified as hydrochloride .


The molecule <smiles>CC(C)CCON=O</smiles> <smiles>CC(C)CCON=O</smiles> is A nitrite ester having isopentyl as the alkyl group. It has the role of vasodilator agent . It has the role of antihypertensive agent . Its functional parent is isoamylol . It is also related to or classified as nitrite esters .


The molecule <smiles>[O-]S(=O)(=O)[O-].[Ni+2]</smiles> is a metal sulfate having nickel(2+) as the metal ion. It has a role as an allergen. It contains a nickel(2+).


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])O)[H])(CC[C@@]4([C@@H](CCC([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[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])O)[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)[H])C</smiles> is A steroid glucuronide anion that is the conjugate base of chenodeoxycholic acid 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid functions; major species at pH 7.3.  It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion .


The molecule <smiles>S1C(=N[C@@H](C1)/C=C\CC\C=C/C=C(\CC[C@@H](OC)CC=C)/C)[C@H]2[C@@H](C)C2</smiles> <smiles>S1C(=N[C@@H](C1)/C=C\CC\C=C/C=C(\CC[C@@H](OC)CC=C)/C)[C@H]2[C@@H](C)C2</smiles> is Curacin B. It is also related to or classified as organosulfur compound , organonitrogen compound , heterocyclic compound .


The molecule <smiles>O=C1OC[C@]2([C@H]3[C@@]([C@H](C(=C)CC3)CO[C@@H](C(=O)O)[C@@H](C(=O)OC[C@]4([C@H]5[C@@]([C@@H](CO[C@H]([C@@H]1CC(=O)O)C(=O)OC)C(=C)CC5)(CCC4)C)C)CC(=O)O)(CCC2)C)C</smiles> <smiles>O=C1OC[C@]2([C@H]3[C@@]([C@H](C(=C)CC3)CO[C@@H](C(=O)O)[C@@H](C(=O)OC[C@]4([C@H]5[C@@]([C@@H](CO[C@H]([C@@H]1CC(=O)O)C(=O)OC)C(=C)CC5)(CCC4)C)C)CC(=O)O)(CCC2)C)C</smiles> is Cryptoporic acid K. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>O=S(=O)(c1ccccc1)c1ccccc1</smiles> <smiles>O=S(=O)(c1ccccc1)c1ccccc1</smiles> is A sulfone compound having two S-phenyl substituents. It has been found in plants like Gnidia glauca and Dioscorea bulbifera. It has the role of plant metabolite . It is also related to or classified as sulfone  .


The molecule <smiles>Oc1ccc(Cl)cc1</smiles> <smiles>Oc1ccc(Cl)cc1</smiles> is A monochlorophenol substituted at the pare position by a chlorine atom. It is also related to or classified as monochlorophenol  .


The molecule <smiles>CC(C)C(=C)C\C=C(/C)C=O</smiles> <smiles>CC(C)C(=C)C\C=C(/C)C=O</smiles> is A hexadienal that is hexa-2,5-dienal substituted by a an isopropyl group at position 5 and a methy group at position 2 (the 2E-stereoisomer). It is also related to or classified as hexadienal .


The molecule <smiles>CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is an N-acylsphinganine-1-phosphocholine in which the ceramide N-acyl group is specified as nonadecanoyl. It is a N-acylsphinganine-1-phosphocholine and a sphingomyelin 37:0. It derives from a nonadecanoic acid.


The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@H]1O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)CO)CO)[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> <smiles>O([C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@H]1O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)CO)CO)[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> is A glycosyl alditol consisting of alpha-L-fucopyranose, beta-D-galactopyranose, and D-glucitol joined in sequence by (1->2) and (1->3) glycosidic bonds. Its functional parent is D-glucitol . Its functional parent is alpha-L-Fucp-(1->2)-beta-D-Galp . It is also related to or classified as glycosyl alditol .


The molecule <smiles>S([C@@]12N(C(=O)[C@]3(SC)CC=4[C@H](N3C1=O)[C@@H](O)C=CC4)[C@@H]5[C@@H](OC(=O)[C@@H]([C@@H](O)[C@@H](C(=O)C(=CC)C)C)C)C=CC=C5C2)C</smiles> <smiles>S([C@@]12N(C(=O)[C@]3(SC)CC=4[C@H](N3C1=O)[C@@H](O)C=CC4)[C@@H]5[C@@H](OC(=O)[C@@H]([C@@H](O)[C@@H](C(=O)C(=CC)C)C)C)C=CC=C5C2)C</smiles> is Boydine B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O=S(=O)(N1CCCNCC1)C1=CC=CC2=C1C=CN=C2</smiles> <smiles>O=S(=O)(N1CCCNCC1)C1=CC=CC2=C1C=CN=C2</smiles> is an isoquinoline substituted by a (1,4-diazepan-1-yl)sulfonyl group at position 5. It is a Rho-kinase inhibitor and its hydrochloride hydrate form is approved for the treatment of cerebral vasospasm and cerebral ischemia. It has the role of geroprotector . It has the role of vasodilator agent . It has the role of antihypertensive agent . It has the role of calcium channel blocker . It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It has the role of neuroprotective agent . It has the role of nootropic agent . It is also related to or classified as isoquinolines , N-sulfonyldiazepane .


The molecule <smiles>C1=CC(=CC=C1CNC(=O)C2=C(C(=NN2)[N+](=O)[O-])Cl)Cl</smiles> <smiles>C1=CC(=CC=C1CNC(=O)C2=C(C(=NN2)[N+](=O)[O-])Cl)Cl</smiles> is 4-chloro-N-[(4-chlorophenyl)methyl]-3-nitro-1H-pyrazole-5-carboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl</smiles> <smiles>Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl</smiles> is A chlorocatechol that is catechol in which all of the hydrogens attached to the benzene ring are replaced by chlorines. Its functional parent is 1,2,3,4-tetrachlorobenzene .  It is also related to or classified as tetrachlorobenzene  . It is also related to or classified as chlorocatechol .


The molecule <smiles>CC(C)(C)C1=CC=C(C=C1)OC=2C=CC(=CN2)N</smiles> <smiles>CC(C)(C)C1=CC=C(C=C1)OC=2C=CC(=CN2)N</smiles> is CB-103. It has the role of inhibitor . It has the role of antineoplastic agent . It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1</smiles> is an oxaspiro compound that is(5beta,25R)-spirostan substituted by a beta-hydroxy group at position 3. It has a role as an antineoplastic agent and a metabolite. It is an oxaspiro compound, a 3beta-hydroxy steroid, an organic heterohexacyclic compound and a sapogenin. It derives from a hydride of a (25R)-5beta-spirostan.


The molecule <smiles>O=C1O[C@@H](CC(=O)O[C@H](CC(=O)O[C@@H](CC=2C=C(O)C=C(C2C(O[C@H](CC(O[C@@H](CC=3C1=C(O)C=C(O)C3)C)=O)C)=O)O)C)COC(=O)C)C</smiles> <smiles>O=C1O[C@@H](CC(=O)O[C@H](CC(=O)O[C@@H](CC=2C=C(O)C=C(C2C(O[C@H](CC(O[C@@H](CC=3C1=C(O)C=C(O)C3)C)=O)C)=O)O)C)COC(=O)C)C</smiles> is Talapolyester E. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)C(O[C@@H]1CO)O)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)C(O[C@@H]1CO)O)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose that is D-glucopyranose in which the hydroxy groups at positions 2 and 4 have been converted into the corresponding beta-D-glucopyranosyl and alpha-D-glucopyranosyl derivatives, respectively. Its functional parent is sophorose . Its functional parent is maltose . It is also related to or classified as glucotriose .


The molecule <smiles>[H][C@@]1(CC[C@H](C)[C@@]1([H])C=O)[C@@H](C)C=O</smiles> <smiles>[H][C@@]1(CC[C@H](C)[C@@]1([H])C=O)[C@@H](C)C=O</smiles> is an  iridodial that is (1R,2R)-2-[(2R)-1-oxopropan-2-yl]cyclopentanecarbaldehyde substituted by a methyl group at position 2 (2S-stereoisomer). It has the role of plant metabolite . It is also related to or classified as iridodial  .


The molecule <smiles>C[C@H]([C@@H](C(=O)[O-])N)O</smiles> is an L-alpha-amino acid anion that is the conjugate base of L-threonine, arising from deprotonation of the carboxy group. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a threoninate and a L-alpha-amino acid anion. It is a conjugate base of a L-threonine. It is an enantiomer of a D-threoninate.


The molecule <smiles>C=1(C(=CC=C(C1)C(C([O-])=O)O)O)CC=C(C)C</smiles> <smiles>C=1(C(=CC=C(C1)C(C([O-])=O)O)O)CC=C(C)C</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 3-dimethylallyl-4-hydroxymandelic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>Nc1ccc(cc1)S([O-])(=O)=O</smiles> <smiles>Nc1ccc(cc1)S([O-])(=O)=O</smiles> is an aminobenzenesulfonate that is the conjugate base of 4-aminobenzenesulfonic acid. It has the role of xenobiotic metabolite . It is also related to or classified as aminobenzenesulfonate  .


The molecule <smiles>COC1=C(C=C2C3CC4=CC(=C(C=C4C(N3)CC2=C1)OC)OC)OC</smiles> is a racemate comprising equimolar amounts of (R,R)- and (S,S)-pavine. It has a role as a plant metabolite. It contains a (R,R)-pavine and a (S,S)-pavine. It is a conjugate base of a pavine(1+).


The molecule <smiles>O=C(OC)C=CC=CC=CC=CC=CCCCCCCCCCCC</smiles> <smiles>O=C(OC)C=CC=CC=CC=CC=CCCCCCCCCCCC</smiles> is Docosapentaenoic acid methyl ester. It is also related to or classified as fatty acid ester  .


The molecule <smiles>CCCCN1C(=CC=C1C=O)CO</smiles> is an N-substituted pyrraline that is pyrraline in which the hydrogen attached to the pyrrole nitrogen has been replaced by a butyl group.


The molecule <smiles>[C@H]12[C@H]([C@@](CC(N)=O)(C)C3=[N+]1[Ni-2]45[N+]=6[C@H](C3)[C@H]([C@H](CCC([O-])=O)C6C=C7N5C(=CC8=[N+]4[C@]9(C2)[C@@]([C@@H]8CCC([O-])=O)(C)CC(N9)=O)[C@H]([C@@H]7CCC([O-])=O)CC([O-])=O)CC([O-])=O)CCC([O-])=O</smiles> <smiles>[C@H]12[C@H]([C@@](CC(N)=O)(C)C3=[N+]1[Ni-2]45[N+]=6[C@H](C3)[C@H]([C@H](CCC([O-])=O)C6C=C7N5C(=CC8=[N+]4[C@]9(C2)[C@@]([C@@H]8CCC([O-])=O)(C)CC(N9)=O)[C@H]([C@@H]7CCC([O-])=O)CC([O-])=O)CC([O-])=O)CCC([O-])=O</smiles> is A cyclic tetrapyrrole anion obtained by deprotonation of the carboxy groups of 15,17(3)-seco-F430-17(3)-acid; major species at pH 7.3. It is also related to or classified as cyclic tetrapyrrole anion , hexacarboxylic acid anion .


The molecule <smiles>ClC1=C(OC)C=C2CC(=CC=C[C@@H](OC)[C@]3(O)NC(O[C@H]([C@H]([C@H]4[C@]([C@H](CC(N(C1=C2)[C@@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O)O)COC(=O)N)=O)OC(=O)CC)(O4)C)C)C3)=O)C</smiles> <smiles>ClC1=C(OC)C=C2CC(=CC=C[C@@H](OC)[C@]3(O)NC(O[C@H]([C@H]([C@H]4[C@]([C@H](CC(N(C1=C2)[C@@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O)O)COC(=O)N)=O)OC(=O)CC)(O4)C)C)C3)=O)C</smiles> is N-(6-O-carbamoyl-beta-D-glucopyranosyl)-N-demethylansamitocin P. It is also related to or classified as O-acyl carbohydrate , fatty acid derivative .


The molecule <smiles>C[C@H]1O[C@H](C)c2c(O)c3C(=O)C[C@]4(O)O[C@@H]5[C@@H](C)O[C@H](C)c6c([O-])c7C(=O)C[C@]8(O)O[C@H]1c2c1c8c7c(c56)c4c31</smiles> <smiles>C[C@H]1O[C@H](C)c2c(O)c3C(=O)C[C@]4(O)O[C@@H]5[C@@H](C)O[C@H](C)c6c([O-])c7C(=O)C[C@]8(O)O[C@H]1c2c1c8c7c(c56)c4c31</smiles> is A phenolate anion obtained by deprotonation of one of the two phenolic hydroxy groups of xanthoaphin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as phenolate anion .


The molecule <smiles>O([C@@H]1[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](O[C@@H]2O)CO)O[C@@H]([C@@H](O)[C@@H]1O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO</smiles> <smiles>O([C@@H]1[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](O[C@@H]2O)CO)O[C@@H]([C@@H](O)[C@@H]1O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO</smiles> is an alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp in which the carbon bearing the anomeric hydroxy group has alpha- configuration. Its functional parent is alpha-D-Manp-(1->2)-alpha-D-Manp . It is also related to or classified as alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp  .


The molecule <smiles>C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O</smiles> is a pentahydroxyflavanone that is the 2,3-dihydro derivative of quercetin. It is a pentahydroxyflavanone, a member of dihydroflavonols, a member of 3'-hydroxyflavanones, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones. It derives from a quercetin.


The molecule <smiles>C=12[C@H]([C@@](CC(N)=O)(C)C=3[N+]1[Ni-2]45N6C(C3)=C(C(CCC([O-])=O)=C6C=C7[N+]5=C(C=C8N4C(=C2)[C@]([C@@H]8CCC([O-])=O)(CC(N)=O)C)C(=C7CCC([O-])=O)CC([O-])=O)CC([O-])=O)CCC([O-])=O</smiles> <smiles>C=12[C@H]([C@@](CC(N)=O)(C)C=3[N+]1[Ni-2]45N6C(C3)=C(C(CCC([O-])=O)=C6C=C7[N+]5=C(C=C8N4C(=C2)[C@]([C@@H]8CCC([O-])=O)(CC(N)=O)C)C(=C7CCC([O-])=O)CC([O-])=O)CC([O-])=O)CCC([O-])=O</smiles> is A cyclic tetrapyrrole anion obtained by deprotonation of the carboxy groups of nickel-sirohydrochlorin a,c-diamide; major species at pH 7.3. It is also related to or classified as cyclic tetrapyrrole anion , hexacarboxylic acid anion .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)N=N2)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)N=N2)[C@H](C)CO</smiles> is (8S,9R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>CC(C)(C)[NH2+]CC(O)COc1cccc2NC(=O)CCc12</smiles> <smiles>CC(C)(C)[NH2+]CC(O)COc1cccc2NC(=O)CCc12</smiles> is the ammonium ion resulting from the protonation of the side-chain amino group of carteolol. It is a conjugate acid of carteolol . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C[C@]([H])(C1(CCC(CC1)([H])C(N=C2C=CNC=C2)=O)[H])N.Cl.Cl</smiles> <smiles>C[C@]([H])(C1(CCC(CC1)([H])C(N=C2C=CNC=C2)=O)[H])N.Cl.Cl</smiles> is Y-27632 dihydrochloride. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>C(CCC(=O)[O-])CC=O</smiles> is a straight-chain fatty acid anion and the conjugate base of 6-oxohexanoic acid, formed by deprotonation of the carboxylic acid group. It is a 6-oxo monocarboxylic acid anion, a straight-chain fatty acid anion, an aldehydic acid anion and an omega-oxo fatty acid anion. It derives from a hexanoate. It is a conjugate base of a 6-oxohexanoic acid.


The molecule <smiles>FC1(F)C(F)(F)C(F)(F)C1(F)F</smiles> <smiles>FC1(F)C(F)(F)C(F)(F)C1(F)F</smiles> is A fluorocarbon that is cyclobutane in which all eight hydrogens are replaced by fluorines. It has the role of food packaging gas . It has the role of food propellant .  It is also related to or classified as fluorocarbon  . It is also related to or classified as cyclobutanes .


The molecule <smiles>C1=C2C(CC[C@]3([C@@]4(C[C@@H]([C@@H]([C@]4(CC[C@@]32[H])C)O)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])[H])=CC(=C1)O</smiles> <smiles>C1=C2C(CC[C@]3([C@@]4(C[C@@H]([C@@H]([C@]4(CC[C@@]32[H])C)O)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])[H])=CC(=C1)O</smiles> is A steroid glucuronide anion that is the conjugate base of 16-epiestriol 16-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion .


The molecule <smiles>O=C1C2=C(O)C=C(OC)C=C2C(=O)[C@]34[C@]1(O3)[C@H](O[C@@H](C4)C(O)C(=O)N)CCC</smiles> <smiles>O=C1C2=C(O)C=C(OC)C=C2C(=O)[C@]34[C@]1(O3)[C@H](O[C@@H](C4)C(O)C(=O)N)CCC</smiles> is Hypogeamicin D. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1=CC=NC(=C1)C(=O)NN=CC2=CC=C(S2)Br</smiles> <smiles>C1=CC=NC(=C1)C(=O)NN=CC2=CC=C(S2)Br</smiles> is N-[(5-bromo-2-thiophenyl)methylideneamino]-2-pyridinecarboxamide. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .


The molecule <smiles>Oc1ccc(cc1)S(=O)(=O)c1ccc(O)cc1</smiles> <smiles>Oc1ccc(cc1)S(=O)(=O)c1ccc(O)cc1</smiles> is A sulfone that is diphenyl sulfone in which both of the para hydrogens have been replaced by hydroxy groups. It has the role of endocrine disruptor . It has the role of metabolite . Its functional parent is diphenyl sulfone .  It is also related to or classified as sulfone  . It is also related to or classified as bisphenol .


The molecule <smiles>C(CNCCNCCN)N</smiles> is a polyazaalkane that is decane in which the carbon atoms at positions 1, 4, 7 and 10 are replaced by nitrogens. It is a tetramine and a polyazaalkane.


The molecule <smiles>C1=C2C(CC[C@]3([C@@]4(C[C@@H]([C@@H]([C@]4(CC[C@@]32[H])C)O)O)[H])[H])=CC(=C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O</smiles> <smiles>C1=C2C(CC[C@]3([C@@]4(C[C@@H]([C@@H]([C@]4(CC[C@@]32[H])C)O)O)[H])[H])=CC(=C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O</smiles> is A steroid glucuronide anion that is the conjugate base of 16-epiestriol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC(=CC=C3)F)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC(=CC=C3)F)N=N2)[C@@H](C)CO</smiles> is 3-(3-fluorophenyl)-1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=CC3=[N+]4C(=Cc5c(CC(O)=O)c(CCC(O)=O)c6C=C7C(CCC(O)=O)=C(CC(O)=O)C8=[N+]7[Fe--]4(N2C1=C8)n56)[C@@H](CCC(O)=O)[C@]3(C)CC(O)=O</smiles> <smiles>C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=CC3=[N+]4C(=Cc5c(CC(O)=O)c(CCC(O)=O)c6C=C7C(CCC(O)=O)=C(CC(O)=O)C8=[N+]7[Fe--]4(N2C1=C8)n56)[C@@H](CCC(O)=O)[C@]3(C)CC(O)=O</smiles> is siroheme. It has the role of cofactor . It has the role of Escherichia coli metabolite . It is a conjugate acid of siroheme(8-) . It is also related to or classified as heme  .


The molecule <smiles>O=C1C2=C(O)C3=C(C4=C(O)C(=C(CCCCC)C=C4C[C@@H]3O)C(=O)O)C=C2C(=O)C=5C1=C(O)C=C(O)C5</smiles> <smiles>O=C1C2=C(O)C3=C(C4=C(O)C(=C(CCCCC)C=C4C[C@@H]3O)C(=O)O)C=C2C(=O)C=5C1=C(O)C=C(O)C5</smiles> is Bequinostatin A. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>OC12NC([O-])=NC1=NC(=O)NC2=O</smiles> <smiles>OC12NC([O-])=NC1=NC(=O)NC2=O</smiles> is the conjugate base of 5-hydroxyisouric acid. It is also related to or classified as oxopurine , urate(1-) .


The molecule <smiles>CC(C)(C)NCC(O)COc1cccc2NC(=O)CCc12</smiles> <smiles>CC(C)(C)NCC(O)COc1cccc2NC(=O)CCc12</smiles> is carteolol. It has the role of beta-adrenergic antagonist . It has the role of antihypertensive agent . It has the role of anti-arrhythmia drug . It has the role of antiglaucoma drug . It has the role of sympatholytic agent .  It is also related to or classified as secondary alcohol  . It is also related to or classified as quinolone .


The molecule <smiles>C1=CC=C(C=C1)[C@]([H])([C@@]2([C@]([H])([C@]([H])([C@]([H])(N3C=CC4=C(N)N=CN=C43)O2)O)O)[H])O</smiles> <smiles>C1=CC=C(C=C1)[C@]([H])([C@@]2([C@]([H])([C@]([H])([C@]([H])(N3C=CC4=C(N)N=CN=C43)O2)O)O)[H])O</smiles> is lLY-283 is a novel and selective inhibitor of protein arginine methyltransferase 5 (PRMT5). LLY-283 inhibits PRMT5 enzymatic activity in vitro and in cells with IC50 of 22 nM and 25 nM, respectively. LLY-283 shows antitumor activity. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCC(=O)/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O</smiles> is a prostaglandins E. It derives from a prostaglandin E1. It is a conjugate acid of a 15-dehydro-prostaglandin E1(1-).


The molecule <smiles>C1=C2C(CC[C@]3([C@@]4(C[C@H]([C@H]([C@]4(CC[C@@]32[H])C)O)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])[H])=CC(=C1)O</smiles> <smiles>C1=C2C(CC[C@]3([C@@]4(C[C@H]([C@H]([C@]4(CC[C@@]32[H])C)O)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])[H])=CC(=C1)O</smiles> is A steroid glucuronide anion that is the conjugate base of 17-epiestriol 16-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion .


The molecule <smiles>O=C1C=2C(=C(OC3OC(C(OC)C(C3O)O)CO)C4=C(OC)C=C(C=C4C2)OC)CO[C@H]1C</smiles> <smiles>O=C1C=2C(=C(OC3OC(C(OC)C(C3O)O)CO)C4=C(OC)C=C(C=C4C2)OC)CO[C@H]1C</smiles> is (3S)-10-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-7,9-dimethoxy-3-methyl-1H-benzo[g]isochromen-4-one. It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .


The molecule <smiles>O([C@@H]1OC=C([C@@]2([C@]1([C@@](O)(CC2)C)[H])[H])C(O)=O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@@H]1OC=C([C@@]2([C@]1([C@@](O)(CC2)C)[H])[H])C(O)=O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is Mussaenosidic acid. It is also related to or classified as glycoside  . It is also related to or classified as iridoid monoterpenoid .


The molecule <smiles>CC(C)C(=C)C\C=C(/C)C(O)=O</smiles> <smiles>CC(C)C(=C)C\C=C(/C)C(O)=O</smiles> is A 2,6-dimethyl-5-methylenehept-2-enoic acid having E-configuration. It is also related to or classified as 2,6-dimethyl-5-methylenehept-2-enoic acid  .


The molecule <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O2)c(=O)[nH]c1=O</smiles> <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O2)c(=O)[nH]c1=O</smiles> is A 2'-deoxyribonucleoside triphosphate oxoanion obtained from thymidine 5'-triphosphate by deprotonation of three of the four triphosphate OH groups. It has the role of Saccharomyces cerevisiae metabolite . It is a conjugate acid of dTTP(4-) . It is also related to or classified as 2'-deoxyribonucleoside triphosphate oxoanion .


The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCCCOCCOCCOCCCNC(=O)COCCOCCOCC(=O)NCCCOCCOCCOCCCNC(=O)CCSSCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)NC(=O)[C@H](CC4=CC=CC=C4)C[C@H]([C@H](CC5=CC=CC=C5)NC(=O)OC(C)(C)C)O</smiles> is an organic disulfide that is L-685,458 in which the C-terminal amide group is coupled to a biotin moiety via a long linker containing the disulfide group. It has a role as an EC 3.4.23.46 (memapsin 2) inhibitor. It is an organic disulfide, a polyether, a secondary alcohol, a carbamate ester and a monocarboxylic acid amide. It derives from a biotin and a L-685,458.


The molecule <smiles>CCC/C(=N/[C@](CC1=CC=C(C=C1)O)([H])/C(=N/CCCCNCCCNCCCN)/O)/O</smiles> <smiles>CCC/C(=N/[C@](CC1=CC=C(C=C1)O)([H])/C(=N/CCCCNCCCNCCCN)/O)/O</smiles> is philanthotoxin 433. It has the role of nicotinic antagonist . It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)O</smiles> is a 3-acyl-sn-glycerol in which the acyl group is specified as palmitoyl (hexadecanoyl). It has a role as a metabolite. It is a 3-acyl-sn-glycerol and a 1-monopalmitoylglycerol. It is an enantiomer of a 1-hexadecanoyl-sn-glycerol.


The molecule <smiles>C1=C2C(CC[C@]3([C@@]4(C[C@H]([C@H]([C@]4(CC[C@@]32[H])C)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)O)[H])[H])=CC(=C1)O</smiles> <smiles>C1=C2C(CC[C@]3([C@@]4(C[C@H]([C@H]([C@]4(CC[C@@]32[H])C)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)O)[H])[H])=CC(=C1)O</smiles> is A steroid glucuronide anion that is the conjugate base of 17-epiestriol 17-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion .


The molecule <smiles>O=C1C=C2C=CC=3[C@]45O[C@@]6(OC(C)(C)[C@H]([C@H]6O)C)[C@@H](C)[C@H]([C@@]4(C)C=CC3[C@@]2(C)CC1)CC5</smiles> <smiles>O=C1C=C2C=CC=3[C@]45O[C@@]6(OC(C)(C)[C@H]([C@H]6O)C)[C@@H](C)[C@H]([C@@]4(C)C=CC3[C@@]2(C)CC1)CC5</smiles> is Blazeispirol U. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


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


The molecule <smiles>C1CCC(C1)NC(=O)C(C2=CC=NC=C2)N(C3=CC(=CC=C3)F)C(=O)CCC(=O)NC4=CN=CC=C4</smiles> <smiles>C1CCC(C1)NC(=O)C(C2=CC=NC=C2)N(C3=CC(=CC=C3)F)C(=O)CCC(=O)NC4=CN=CC=C4</smiles> is N'-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-N'-(3-fluorophenyl)-N-(3-pyridinyl)butanediamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>Clc1ccc(cc1)-c1ccc(Cl)cc1</smiles> <smiles>Clc1ccc(cc1)-c1ccc(Cl)cc1</smiles> is A dichlorobiphenyl carrying chloro groups at positions 4 and 4' respectively. It is also related to or classified as dichlorobiphenyl , monochlorobenzenes .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CCCOP(=O)(O)O</smiles> is an monoalkyl phosphate compound having an O-3-(indol-3-yl)propyl substituent. It is a monoalkyl phosphate and a member of indoles.


The molecule <smiles>C1=C2C(CC[C@]3([C@@]4(C[C@H]([C@H]([C@]4(CC[C@@]32[H])C)O)O)[H])[H])=CC(=C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O</smiles> <smiles>C1=C2C(CC[C@]3([C@@]4(C[C@H]([C@H]([C@]4(CC[C@@]32[H])C)O)O)[H])[H])=CC(=C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O</smiles> is A steroid glucuronide anion that is the conjugate base of 17-epiestriol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion .


The molecule <smiles>O=C1NC(C(=O)NC1C(CC)C)CC(C)C</smiles> <smiles>O=C1NC(C(=O)NC1C(CC)C)CC(C)C</smiles> is Cyclo-(Leu-Ile). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>Oc1c(\C=C\C(=O)C([O-])=O)sc2ccccc12</smiles> <smiles>Oc1c(\C=C\C(=O)C([O-])=O)sc2ccccc12</smiles> is A 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate in which the acyclic double bond has E-geometry. It is also related to or classified as 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate  .


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


The molecule <smiles>C1CCC(C1)[C@@H](CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3</smiles> is a pyrazole substituted at position 1 by a 2-cyano-1-cyclopentylethyl group and at position 3 by a pyrrolo[2,3-d]pyrimidin-4-yl group. Used as the phosphate salt for the treatment of patients with intermediate or high-risk myelofibrosis, including primary myelofibrosis, post-polycythemia vera myelofibrosis and post-essential thrombocythemia myelofibrosis. It has a role as an antineoplastic agent and an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is a nitrile, a pyrrolopyrimidine and a member of pyrazoles.


The molecule <smiles>O([C@H]1[C@@H](OS(O)(=O)=O)[C@H](OC(O)[C@@H]1NC(=O)C)CO)[C@@H]2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O</smiles> <smiles>O([C@H]1[C@@H](OS(O)(=O)=O)[C@H](OC(O)[C@@H]1NC(=O)C)CO)[C@@H]2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O</smiles> is an oligosaccharide sulfate consisting of alpha-L-pyranuronosyl and 2-acetamido-2-deoxy-4-O-sulfo-D-galactopyranose residues joined in sequence by a (1->3) glycosidic bond. It is also related to or classified as acetamides , amino disaccharide , oligosaccharide sulfate .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CC(C(=O)[O-])O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CC(C(=O)[O-])O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an omega-carboxyacyl-CoA(5-) obtained by deprotonation of the phosphate, diphosphate and carboxy groups of any 3-carboxy-3-hydroxypropanoyl-CoA; major species at pH 7.3. It is also related to or classified as omega-carboxy-(fatty acyl)-CoA(5-)  . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>ClC=C</smiles> <smiles>ClC=C</smiles> is A monohaloethene that is ethene in which one of the hydrogens has been replaced by a chloro group. It has the role of carcinogenic agent . It is also related to or classified as gas molecular entity , chloroethenes , monohaloethene .


The molecule <smiles>Cc1c(NO)cc(N)cc1[N+]([O-])=O</smiles> <smiles>Cc1c(NO)cc(N)cc1[N+]([O-])=O</smiles> is A member of the class of amino-nitrotoluenes that is 4-amino-6-nitrotoluene bearing an additional hydroxylamino group at position 2. It has the role of xenobiotic metabolite . It is also related to or classified as amino-nitrotoluene , hydroxylamines .


The molecule <smiles>C[C@H](O)[C@H](O)CC(=O)C([O-])=O</smiles> <smiles>C[C@H](O)[C@H](O)CC(=O)C([O-])=O</smiles> is A carbohydrate acid anion arising from deprotonation of the carboxy group of 2-dehydro-3-deoxy-L-rhamnonic acid; major species at pH 7.3. It is also related to or classified as carbohydrate acid anion .


The molecule <smiles>c1ccc(cc1)[Sn+](c1ccccc1)c1ccccc1</smiles> <smiles>c1ccc(cc1)[Sn+](c1ccccc1)c1ccccc1</smiles> is triphenyltin(1+). It has the role of antifeedant . It is also related to or classified as organotin compound .


The molecule <smiles>[C@@H]1([C@@H]([C@H](OC([C@@H]1O)OP(=O)(O)O)C(=O)O)O)O</smiles> is a uronic acid phosphate consisting of D-glucuronic acid having a phosphate group attached at the 1-position. It derives from a D-glucuronic acid. It is a conjugate acid of a D-glucuronate 1-phosphate.


The molecule <smiles>CCC(C)C1OC(=O)\C=C\C=C/C=C/C=C\C=C\CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)\C=C\C1C</smiles> <smiles>CCC(C)C1OC(=O)\C=C\C=C/C=C/C=C\C=C\CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)\C=C\C1C</smiles> is A macrolide isolated from the reed rhizosphere soil-derived Streptomyces sp. CHQ-64. It has the role of antifungal agent . It has the role of bacterial metabolite . It is also related to or classified as secondary allylic alcohol  .    It is also related to or classified as enoate ester  . It is also related to or classified as macrolide antibiotic , polyol , polyene .


The molecule <smiles>C=1C(=CN=CC1)C=2SC(=NC2)N(C)C(/C=C/C3=NCCCO3)=O</smiles> <smiles>C=1C(=CN=CC1)C=2SC(=NC2)N(C)C(/C=C/C3=NCCCO3)=O</smiles> is hSF1 inhibitors(heat shock transcription factor 1 inhibitors). It is also related to or classified as organic molecular entity .


The molecule <smiles>S1S[C@H]2[C@H](O)[C@H]3N4[C@]1(C(=O)N5[C@@H]6[C@@H](O)[C@@H](O)CC([C@@H]6C[C@]5(C4=O)SC)=O)C[C@H]3C(C2)=O</smiles> <smiles>S1S[C@H]2[C@H](O)[C@H]3N4[C@]1(C(=O)N5[C@@H]6[C@@H](O)[C@@H](O)CC([C@@H]6C[C@]5(C4=O)SC)=O)C[C@H]3C(C2)=O</smiles> is Epicoccin N. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is 1-cyclohexyl-3-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H]O[2H]</smiles> <smiles>[H]O[2H]</smiles> is deuterium hydrogen oxide. It is also related to or classified as water  . It is also related to or classified as deuterated compound .


The molecule <smiles>O[Si](O)(O)[O-]</smiles> <smiles>O[Si](O)(O)[O-]</smiles> is A monovalent inorganic anion that consists of silicic acid in which one of the four OH groups has been deprotonated. It is a conjugate acid of dihydrogensilicate(2-) . It is also related to or classified as silicate ion , monovalent inorganic anion .


The molecule <smiles>C[NH2+]C1(CCCCC1=O)C2=CC=CC=C2Cl.[Cl-]</smiles> is the hydrochloride salt of ketamine. It has a role as an analgesic, a NMDA receptor antagonist and an intravenous anaesthetic. It contains a ketamine.


The molecule <smiles>O=C1OC(C2=CN=CC=C2)=CC3=C1[C@H](O)[C@@H]4[C@@]5([C@H](C([C@@H](OC(=O)CC)CC5)(C)C)CC[C@]4(O3)C)C</smiles> <smiles>O=C1OC(C2=CN=CC=C2)=CC3=C1[C@H](O)[C@@H]4[C@@]5([C@H](C([C@@H](OC(=O)CC)CC5)(C)C)CC[C@]4(O3)C)C</smiles> is Pyripyropene H. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>Oc1ccc(cc1)C1CC(CC(C1)c1ccccc1)c1ccccc1</smiles> <smiles>Oc1ccc(cc1)C1CC(CC(C1)c1ccccc1)c1ccccc1</smiles> is 4-(3,5-Diphenylcyclohexyl)phenol.  It is also related to or classified as alkylbenzene  . It is also related to or classified as ring assembly .


The molecule <smiles>C[As](C)C</smiles> <smiles>C[As](C)C</smiles> is an arsine that is arsane in which each of the hydrogens is substituted by a methyl group. It is also related to or classified as arsine  .


The molecule <smiles>O=C(OC)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC</smiles> <smiles>O=C(OC)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC</smiles> is Docosahexaenoic acid methyl ester. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>C[C@@]12CC[C@@]34CCC(C([C@@H]3[C@H]1CC[C@H]5[C@]2(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O)C)C)OC4)(C)C</smiles> is a triterpenoid that is (18alpha)-19,28-epoxyoleanane substituted by a hydroxy group at position 3. It is a triterpenoid, a cyclic ether and a secondary alcohol. It derives from a hydride of an oleanane.


The molecule <smiles>O=C(OC1=C(OC(=O)C)C(=C2[C@@H](OC)O[C@@H](C2=C1OC(=O)C)[C@@H]3OCC=4C3=C(OC(=O)C)C(OC(=O)C)=C(OC(=O)C)C4C)C)C</smiles> <smiles>O=C(OC1=C(OC(=O)C)C(=C2[C@@H](OC)O[C@@H](C2=C1OC(=O)C)[C@@H]3OCC=4C3=C(OC(=O)C)C(OC(=O)C)=C(OC(=O)C)C4C)C)C</smiles> is Spicarin C. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>S(C12C(=O)C3=C(C(O)=CC=C3)C([C@]1(O)[C@@H](O[C@H](C2)CC(=O)OC)C)=O)C45C(=O)C6=C(C(O)=CC=C6)C([C@]4(O)[C@@H](O[C@H](C5)CCO)C)=O</smiles> <smiles>S(C12C(=O)C3=C(C(O)=CC=C3)C([C@]1(O)[C@@H](O[C@H](C2)CC(=O)OC)C)=O)C45C(=O)C6=C(C(O)=CC=C6)C([C@]4(O)[C@@H](O[C@H](C5)CCO)C)=O</smiles> is BE-52440B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O</smiles> <smiles>C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O</smiles> is A L-proline derivative in which L-proline is substituted on nitrogen with a (2S)-2-methyl-3-sulfanylpropanoyl group. It is used as an anti-hypertensive ACE inhibitor drug. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor . It has the role of antihypertensive agent .   It is also related to or classified as alkanethiol  . It is also related to or classified as pyrrolidinemonocarboxylic acid , N-acylpyrrolidine , L-proline derivative .


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


The molecule <smiles>Oc1c(Cl)c(Cl)c(c(Cl)c1Cl)-c1cc(Cl)c(Cl)cc1Cl</smiles> <smiles>Oc1c(Cl)c(Cl)c(c(Cl)c1Cl)-c1cc(Cl)c(Cl)cc1Cl</smiles> is 4-Hydroxy-2,2',3,4',5,5',6-heptachlorobiphenyl.  It is also related to or classified as tetrachlorobenzene  . It is also related to or classified as trichlorobenzene  . It is also related to or classified as biphenyls .


The molecule <smiles>COC1=CC(=CC(=C1OC)OC)CC2=C(N=C(N=C2Cl)N)N</smiles> is an aminopyrimidine, the structure of which is that of trimethoprim (pyrimidine 2,4-diamine and 1,2,3-trimethoxybenzene moieties linked by a methylene bridge) carrying a 6-chloro substituent. It is an aminopyrimidine and an organochlorine compound. It derives from a trimethoprim.


The molecule <smiles>CCC(C)C1OC(=O)\C=C\C=C\C=C/C=C/C=C/CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)\C=C\C1C</smiles> <smiles>CCC(C)C1OC(=O)\C=C\C=C\C=C/C=C/C=C/CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)\C=C\C1C</smiles> is A macrolide isolated from the reed rhizosphere soil-derived Streptomyces sp. CHQ-64. It has the role of antifungal agent . It has the role of bacterial metabolite . It is also related to or classified as secondary allylic alcohol  .    It is also related to or classified as enoate ester  . It is also related to or classified as macrolide antibiotic , polyol , polyene .


The molecule <smiles>O=C(NCCC(=O)OC)/C=C(/CCOC(=O)C)\C</smiles> <smiles>O=C(NCCC(=O)OC)/C=C(/CCOC(=O)C)\C</smiles> is Pestalotiopamide D. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OC(=O)COc1ccc(Cl)cc1</smiles> <smiles>OC(=O)COc1ccc(Cl)cc1</smiles> is A chlorophenoxyacetic acid that is phenoxyacetic acid carrying a chloro substituent at position 4. It has the role of phenoxy herbicide . It is a conjugate acid of (4-chlorophenoxy)acetate . It is also related to or classified as chlorophenoxyacetic acid , monochlorobenzenes .


The molecule <smiles>O1C(C(O)C(O)C(O)C1C(O)=O)C(C(OCC2OC(OC=3C=C4OC=C(C(=O)C4=C(O)C3)C5=CC=C(OC)C=C5)C(O)C(O)C2O)=O)C(OC)=O</smiles> <smiles>O1C(C(O)C(O)C(O)C1C(O)=O)C(C(OCC2OC(OC=3C=C4OC=C(C(=O)C4=C(O)C3)C5=CC=C(OC)C=C5)C(O)C(O)C2O)=O)C(OC)=O</smiles> is 3,4,5-trihydroxy-6-{1-methoxy-1,3-dioxo-3-[(3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]propan-2-yl}oxane-2-carboxylic acid. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>Oc1ccc(c(Cl)c1)-c1c(Cl)cc(Cl)c(Cl)c1Cl</smiles> <smiles>Oc1ccc(c(Cl)c1)-c1c(Cl)cc(Cl)c(Cl)c1Cl</smiles> is A member of the class of hydroxybiphenyls that is phenol substituted in the 3-position by chlorine and in the 4-position by a 2,3,4,6-tetrachlorophenyl group. It is also related to or classified as hydroxybiphenyls  . It is also related to or classified as tetrachlorobenzene  . It is also related to or classified as monochlorobenzenes .


The molecule <smiles>CO/N=C(/CC1=CN=CC=C1)\\C2=C(C=C(C=C2)Cl)Cl</smiles> is an oxime O-ether that is the O-methyloxime of 2',4'-dichloro-2-(3-pyridyl)acetophenone. A fungicide used for control of powdery mildew, scab and other fungal pathogens on a range of crops. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a dichlorobenzene, an oxime O-ether and a member of pyridines.


The molecule <smiles>CCC(C)C1OC(=O)\C=C/C=C/C=C/C=C/C=C/CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)\C=C\C1C</smiles> <smiles>CCC(C)C1OC(=O)\C=C/C=C/C=C/C=C/C=C/CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)\C=C\C1C</smiles> is A macrolide isolated from the reed rhizosphere soil-derived Streptomyces sp. CHQ-64. It has the role of antifungal agent . It has the role of bacterial metabolite . It is also related to or classified as secondary allylic alcohol  .    It is also related to or classified as enoate ester  . It is also related to or classified as macrolide antibiotic , polyol , polyene .


The molecule <smiles>O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1OC(=O)C2=CC=C(C(=C2)O)O)O)O)O)CO</smiles> <smiles>O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1OC(=O)C2=CC=C(C(=C2)O)O)O)O)O)CO</smiles> is an O-acyl carbohydrate that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen has been replaced by a 3,4-dihydroxybenzoyl group. Its functional parent is 3,4-dihydroxybenzoic acid . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as benzoate ester , O-acyl carbohydrate , monosaccharide derivative .


The molecule <smiles>CC(=O)Nc1cc(N)c(C)c(c1)[N+]([O-])=O</smiles> <smiles>CC(=O)Nc1cc(N)c(C)c(c1)[N+]([O-])=O</smiles> is A member of the class of amino-nitrotoluenes that is 2-amino-6-nitrotoluene bearing an additional acetamido group at position 4. It has the role of xenobiotic metabolite . It is also related to or classified as acetamides , amino-nitrotoluene , aromatic amide .


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)CCCCCCC(=O)O)O</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 3-oxodecanedioic acid. It is a conjugate acid of a 3-oxodecanedioyl-CoA(5-).


The molecule <smiles>[O-]C(=O)CC1OC(=O)C=C1</smiles> <smiles>[O-]C(=O)CC1OC(=O)C=C1</smiles> is A monocarboxylic acid anion that is the conjugate base of 5-oxo-2,5-dihydro-2-furylacetic acid, formed via deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCCCC)O)C(=O)O</smiles> is a C79 alpha-mycolic acid having a saturated C26 alpha-branch and a C53 meromycolic chain with a distal cis-double bond and a proximal cis-cyclopropyl function. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a mycolic acid, a hydroxy fatty acid and an unsaturated fatty acid. It is a conjugate acid of a (2R)-2-[(1R)-14-{2-[(15Z)-hexatriacont-15-en-1-yl]cyclopropyl}-1-hydroxytetradecyl]hexacosanoate.


The molecule <smiles>CCOC(=O)C(=CC=C1C=CN(C=C1)C)C#N</smiles> <smiles>CCOC(=O)C(=CC=C1C=CN(C=C1)C)C#N</smiles> is 2-cyano-4-(1-methyl-4-pyridinylidene)-2-butenoic acid ethyl ester. It is also related to or classified as fatty acid ester  .


The molecule <smiles>O=C1C=C(OC)[C@](O)(C)C([C@@]1(OC(=O)C(CC)C)C)=O</smiles> <smiles>O=C1C=C(OC)[C@](O)(C)C([C@@]1(OC(=O)C(CC)C)C)=O</smiles> is Phomaligol A.  It is also related to or classified as quinone  . It is also related to or classified as benzoquinones .


The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](OC1O)COC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)C3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](OC1O)COC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)C3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose that is D-glucopyranose in which the hydroxy groups at positions 2 and 6 have been converted into the corresponding D-glucopyranosyl derivatives. It is also related to or classified as glucotriose , partially-defined glycan .


The molecule <smiles>O([C@@H]1[C@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]3CO)O)O[C@@H]([C@H]1O)CO[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5NC(=O)C)CO)CO)[C@H]6O[C@@H]([C@@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7NC(=O)C)CO)[C@H](O)[C@@H]6O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8NC(=O)C)CO)CO</smiles> <smiles>O([C@@H]1[C@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]3CO)O)O[C@@H]([C@H]1O)CO[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5NC(=O)C)CO)CO)[C@H]6O[C@@H]([C@@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7NC(=O)C)CO)[C@H](O)[C@@H]6O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8NC(=O)C)CO)CO</smiles> is 4-GlcNAc3Man3GlcNAc2. It is also related to or classified as beta-D-GlcpNAc-(1->2)-[beta-D-GlcpNAc-(1->4)]-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc  . It is also related to or classified as amino sugar .


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


The molecule <smiles>C1[C@@H]([C@H](S[C@H]1N2C=NC(=NC2=O)N)CO)O</smiles> <smiles>C1[C@@H]([C@H](S[C@H]1N2C=NC(=NC2=O)N)CO)O</smiles> is 5-Aza-4'-thio-2'-deoxycytidine is an orally bioavailable, nucleoside analog and DNA methyltransferase I (DNMT1) inhibitor, with potential DNA hypomethylating and antineoplastic activities. Upon administration, 5-aza-4'-thio-2'-deoxycytidine (Aza-TdC) gets incorporated into DNA, where it binds to the active site of DNMT1, a maintenance methyltransferase that contributes to the hypermethylation and silencing of tumor suppressor genes. The formation of covalent DNMT1-DNA complexes inhibits DNMT1, prevents DNA methylation of CpG sites, causes CpG demethylation, and results in the re-expression and re-activation of silenced tumor suppressor genes. This inhibits tumor cell proliferation. DNMT1, overactivated in tumor cells, plays a key role in tumor cell proliferation. It is also related to or classified as organic molecular entity .


The molecule <smiles>NC(=O)c1nc[nH]c1N</smiles> <smiles>NC(=O)c1nc[nH]c1N</smiles> is an aminoimidazole in which the amino group is at C-5 with a carboxamido group at C-4. It has the role of mouse metabolite .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as aminoimidazole .


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


The molecule <smiles>C1[C@@H]2[C@@]([C@@]3([C@@](C1)(C([C@@H](C4=C([C@H](C[C@](C4(C)C)([C@H]3O)O)O)C)O)=O)C)[H])(O)CO2</smiles> <smiles>C1[C@@H]2[C@@]([C@@]3([C@@](C1)(C([C@@H](C4=C([C@H](C[C@](C4(C)C)([C@H]3O)O)O)C)O)=O)C)[H])(O)CO2</smiles> is 1beta,2alpha,4alpha,10beta,13alpha-pentahydroxy-5beta,20-epoxytax-11-en-9-one. It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as oxetanes , taxane diterpenoid , tetracyclic diterpenoid .


The molecule <smiles>COC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccccc1Cc1ccccc1</smiles> <smiles>COC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccccc1Cc1ccccc1</smiles> is 1H-Pyrrole substituted at C-2 and -5 by methyl groups, at C-3 by methoxycarbonyl and at C-4 by a 2-benzylbenzoyl group. It has the role of calcium channel agonist .  It is also related to or classified as carboxylic ester  . It is also related to or classified as pyrroles .


The molecule <smiles>COC1=C(C=C(C=C1)CC(=O)O)O</smiles> is a member of the class of phenylacetic acids that is the 4-O-methyl ether of (3,4-dihydroxyphenyl)acetic acid. It has a role as a metabolite. It is an aromatic ether, a member of phenols and a member of phenylacetic acids. It derives from a (3,4-dihydroxyphenyl)acetic acid.


The molecule <smiles>O=C(O[C@H]1C=2C(=C(O)C3=C(OC)C=C(C=C3C2)OC)CO[C@H]1C)C</smiles> <smiles>O=C(O[C@H]1C=2C(=C(O)C3=C(OC)C=C(C=C3C2)OC)CO[C@H]1C)C</smiles> is [(3S,4S)-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl] acetate. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO</smiles> <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO</smiles> is A alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-D-Manp in which the carbon bearing the anomeric hydroxy group has alpha- configuration. Its functional parent is alpha-D-Manp-(1->2)-alpha-D-Manp . Its functional parent is alpha-D-Manp-(1->6)-alpha-D-Manp . It is also related to or classified as alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-D-Manp  .


The molecule <smiles>OC[C@H]1O[C@@H](OC2=C(C(=O)\C=C\c3ccc(O)cc3)C(=O)C=C(O)C2=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](OC2=C(C(=O)\C=C\c3ccc(O)cc3)C(=O)C=C(O)C2=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is Carthamone.  It is also related to or classified as monohydroxy-1,4-benzoquinones  . It is also related to or classified as hydroxycinnamic acid .


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


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCC/C=C\\CCC)O</smiles> is a sphingomyelin 36:3 in which the fatty acyl and sphingoid portions are specified as oleoyl and (4E,14Z)-sphingadienine respectively. It derives from an oleic acid and a sphinga-4E,14Z-dienine.


The molecule <smiles>C[C@@H](CC1=CC=C(C=C1)OC)[NH2+]C[C@H](C2=CC(=C(C=C2)O)NC=O)O</smiles> is an ammonium ion resulting from the protonation of the non-formylated amino group of (S,S)-formoterol. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S,S)-formoterol. It is an enantiomer of an arformoterol(1+).


The molecule <smiles>C=12C(C=3C=CC=CC3C1C=CC=C2)(C=4C=CC(=CC4)O)C=5C=CC(=CC5)O</smiles> <smiles>C=12C(C=3C=CC=CC3C1C=CC=C2)(C=4C=CC(=CC4)O)C=5C=CC(=CC5)O</smiles> is A member of the class of fluorenes that is 9H-fluorene in which both of the hydrogens at position 9 have been replaced by p-hydroxyphenyl groups. It has the role of anti-estrogen . It is also related to or classified as fluorenes , polyphenol .


The molecule <smiles>O=C1C2=C(OC)C=C(OC)C=C2[C@H](O)[C@H]3[C@H]1CO[C@@](C3)(O)C</smiles> <smiles>O=C1C2=C(OC)C=C(OC)C=C2[C@H](O)[C@H]3[C@H]1CO[C@@](C3)(O)C</smiles> is 9-O-methylscytalol A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O=C(O[C@H]1[C@@H](OC)[C@@H](C(=C)CC1)C2(O[C@@H]2CC=C(C)C)C)/C=C/C=C/C=C/C=C/C(=O)O</smiles> <smiles>O=C(O[C@H]1[C@@H](OC)[C@@H](C(=C)CC1)C2(O[C@@H]2CC=C(C)C)C)/C=C/C=C/C=C/C=C/C(=O)O</smiles> is 2,4,6,8-Decatetraenedioic acid, mono[2-methoxy-4-methylene-3-[2-methyl-3-(3-methyl-2-butenyl)-2-oxiranyl]cyclohex-1-yl] ester [1R-[1beta(2E,4E,6E,8E),2beta,3alpha(2R∗,3R∗)]] (2). It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>C1=C([C@@]2([C@@H](C[C@@]2([C@@]3([C@]1(CC(C3)(C)C)[H])[H])C)OC(C4=C(C(=C(C=C4O)O)Br)C)=O)O)CO</smiles> <smiles>C1=C([C@@]2([C@@H](C[C@@]2([C@@]3([C@]1(CC(C3)(C)C)[H])[H])C)OC(C4=C(C(=C(C=C4O)O)Br)C)=O)O)CO</smiles> is 6'-bromomelleolide F. It is also related to or classified as sesquiterpene  . It is also related to or classified as dihydroxybenzoate  . It is also related to or classified as organobromine compound  . It is also related to or classified as carbotricyclic compound .


The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@H](O[C@H]1OC=3C=C4OC(=CC(=O)C4=C(O)C3)C5=CC(O)=C(O)C=C5)COC(=O)CC(O)=O)[C@@H]6OC[C@@](O)([C@H]6O)CO</smiles> <smiles>O([C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@H](O[C@H]1OC=3C=C4OC(=CC(=O)C4=C(O)C3)C5=CC(O)=C(O)C=C5)COC(=O)CC(O)=O)[C@@H]6OC[C@@](O)([C@H]6O)CO</smiles> is Luteolin 7-O-(2-apiosyl-4-glucosyl-6-malonyl)-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H]OI(=O)=O</smiles> <smiles>[H]OI(=O)=O</smiles> is iodic acid. It has the role of astringent . It is a conjugate acid of iodate . It is also related to or classified as iodine oxoacid .


The molecule <smiles>CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2.Cl</smiles> is the hydrochloride salt of pethidine. An analgesic used for the treatment of postoperative and labour pain. It has a role as a kappa-opioid receptor agonist, a mu-opioid receptor agonist, an antispasmodic drug and an opioid analgesic. It contains a pethidine(1+).


The molecule <smiles>C1=CC(=CN=C1)/C=N/N2CCN(CC2)CCCC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4</smiles> <smiles>C1=CC(=CN=C1)/C=N/N2CCN(CC2)CCCC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4</smiles> is sC 26196 is a selective FADS2 (Delta6 desaturase) inhibitor that displays selectivity over Delta5 and Delta9 desaturases. It completely blocks the conversion of linoleic acid to arachidonic acid (AA). It also blocks aging-related increases in AA in myocardial cardiolipin in mice, attenuating contractile dysfunction without impacting mitochondrial oxidative stress. It is also related to or classified as organic molecular entity .


The molecule <smiles>O(C1=C(C#CC(=C)C)C=C(O)C=C1)C</smiles> <smiles>O(C1=C(C#CC(=C)C)C=C(O)C=C1)C</smiles> is Eulatinol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>O=C1C2=C(O)C3=C(C4=C(O)C(=C(CC(=O)/C=C/C=C/C)C=C4CC3)C(=O)O)C(=C2C(=O)C=5C1=C(O)C(OC)=CC5O)O</smiles> <smiles>O=C1C2=C(O)C3=C(C4=C(O)C(=C(CC(=O)/C=C/C=C/C)C=C4CC3)C(=O)O)C(=C2C(=O)C=5C1=C(O)C(OC)=CC5O)O</smiles> is Fredericamycin C. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>Oc1c(Cl)cc(cc1Cl)-c1ccc(Cl)cc1</smiles> <smiles>Oc1c(Cl)cc(cc1Cl)-c1ccc(Cl)cc1</smiles> is 4,3',5'-Trichloro-4'-biphenol.  It is also related to or classified as dichlorobenzene  . It is also related to or classified as biphenyls , monochlorobenzenes .


The molecule <smiles>C1COCCN1C2=CC(=CC(=C2)C(=O)NC3=CC4=C(C=C3)C=CN4CCC5=CC=NC=C5)F</smiles> is a member of the class of benzamides obtained by formal condensation of the carboxy group of 3-fluoro-5-morpholin-4-ylbenzoic acid with the amino group of 1-[2-(pyridin-4-yl)ethyl]indol-6-amine It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of morpholines, a member of indoles, a member of benzamides, an aminoalkylpyridine and a member of monofluorobenzenes.


The molecule <smiles>[18O]</smiles> <smiles>[18O]</smiles> is the stable isotope of oxygen with relative atomic mass 17.999160 and 0.205 atom percent natural abundance. It is also related to or classified as oxygen atom  .


The molecule <smiles>S([C@@]12N(C(=O)[C@]3(SC)CC=4[C@H](N3C1=O)[C@@H](OC(=O)C[C@@H](O)CCCCC)C=CC4)[C@@H]5[C@@H](O)C=COC=C5C2)C</smiles> <smiles>S([C@@]12N(C(=O)[C@]3(SC)CC=4[C@H](N3C1=O)[C@@H](OC(=O)C[C@@H](O)CCCCC)C=CC4)[C@@H]5[C@@H](O)C=COC=C5C2)C</smiles> is Graphiumin G. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O1[C@@H]([C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]3[C@H](O)[C@@H](O)C(O[C@@H]3CO)O)CO</smiles> <smiles>O1[C@@H]([C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]3[C@H](O)[C@@H](O)C(O[C@@H]3CO)O)CO</smiles> is A galactotriose consisting of two beta-D-galactopyranose residues and a D-galactopyranose residue joined in sequence by (1->4) glycosidic bonds. Its functional parent is beta-D-galactopyranosyl-(1->4)-D-galactopyranose . Its functional parent is beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose . It is also related to or classified as galactotriose .


The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO</smiles> <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO</smiles> is an alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-D-Manp in which the carbon bearing the anomeric hydroxy group has beta- configuration. It is also related to or classified as alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-D-Manp  .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)OS(=O)(=O)O)O</smiles> is a disaccharide sulfate consisting of 3-O-sulfo-beta-D-glucopyranuronic acid and beta-D-xylopyranose joined in sequence by a (1->4) glycosidic bond. It is a glucosiduronic acid, a disaccharide derivative and an oligosaccharide sulfate. It derives from a beta-D-xylose.


The molecule <smiles>OC=1C=CC(=CC1OC)C=2OC3=CC(=CC(=C3C(C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C[C@@](CC(O)=O)(O)C)O)O)O[C@@H]5OC[C@@]([C@]5(O)[H])(CO)O)=O)O)OC</smiles> <smiles>OC=1C=CC(=CC1OC)C=2OC3=CC(=CC(=C3C(C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C[C@@](CC(O)=O)(O)C)O)O)O[C@@H]5OC[C@@]([C@]5(O)[H])(CO)O)=O)O)OC</smiles> is A viscumneoside that is viscumneoside IV in which the hydroxy group at position 2 of the glucosyl moiety has been converted to the corresponding beta-D-apifuranoside derivative. Found in Viscum coloratum, an evergreen hemiparasitic plant whose stems and leaves are used in traditional Chinese medicine for the treatment of rheumatism. It has the role of plant metabolite . Its functional parent is viscumneoside IV . Its functional parent is rhamnacene . Its functional parent is 3-hydroxy-3-methylglutaric acid . Its functional parent is beta-D-apiose .  It is also related to or classified as beta-D-glucoside  . It is also related to or classified as tertiary alcohol  .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as viscumneoside , dicarboxylic acid monoester .


The molecule <smiles>C(C(CNC(COC=1C=C(C=CC1)[C@@H](CCC2=CC(=C(C=C2)OC)OC)OC([C@H]3N(C([C@@H](CC)C4=CC(=C(C(=C4)OC)OC)OC)=O)CCCC3)=O)=O)CN(C)C)NC(COC=5C=C(C=CC5)[C@@H](CCC6=CC(=C(C=C6)OC)OC)OC([C@H]7N(C([C@@H](CC)C8=CC(=C(C(=C8)OC)OC)OC)=O)CCCC7)=O)=O</smiles> <smiles>C(C(CNC(COC=1C=C(C=CC1)[C@@H](CCC2=CC(=C(C=C2)OC)OC)OC([C@H]3N(C([C@@H](CC)C4=CC(=C(C(=C4)OC)OC)OC)=O)CCCC3)=O)=O)CN(C)C)NC(COC=5C=C(C=CC5)[C@@H](CCC6=CC(=C(C=C6)OC)OC)OC([C@H]7N(C([C@@H](CC)C8=CC(=C(C(=C8)OC)OC)OC)=O)CCCC7)=O)=O</smiles> is A tertiary amino compound that is 2-(aminomethyl)-N,N-dimethylpropane-1,3-diamine in which the primary ammino groups have each been acylated by condensation with the carboxy group of 2-{3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy}acetic acid, the hydroxy groups of which have been esterified by condensation with the carboxy group of L-pipecolic acid, the nitrogen of which has been acylated by condensation with (2S)-2-(3,4,5-trimethoxyphenyl)butyric acid. It is a synthetic, cell-permeable ligand that can be used to induce homodimerization of fusion proteins containing the DmrB domain. It has the role of ligand . It is also related to or classified as carboxylic ester  . It is also related to or classified as aromatic ether , N-acylpiperidine , tertiary amino compound .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3CC3</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3CC3</smiles> is 1-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-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>O=C1N[C@H](C(=O)N[C@H]1C(C)C)CC=2C3=C(C=CC=C3)NC2</smiles> <smiles>O=C1N[C@H](C(=O)N[C@H]1C(C)C)CC=2C3=C(C=CC=C3)NC2</smiles> is L-valyl-L-tryptophan anhydride. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)[nH]c1=O</smiles> <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)[nH]c1=O</smiles> is an organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of thymidine 5'-diphosphate; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@H]1C[C@@H](C=C(C)C)[C@@](C)(CCC(O)=O)[C@@H]1COC1=CC2=C(C=CC(=O)O2)C=C1</smiles> <smiles>C[C@H]1C[C@@H](C=C(C)C)[C@@](C)(CCC(O)=O)[C@@H]1COC1=CC2=C(C=CC(=O)O2)C=C1</smiles> is A member of the class of coumarins that is 2H-chromen-2-one substituted by a [(1R,2R,3S,5S)-2-(2-carboxyethyl)-2,5-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopentyl]methoxy group at position 7. It is isolated from the roots of Ferula sinaica. It has the role of geroprotector . It has the role of plant metabolite . It is also related to or classified as coumarins , monocarboxylic acid , aromatic ether , sesquiterpene lactone , olefinic compound .


The molecule <smiles>O.[O-]S(=O)(=O)[O-].[Fe+2]</smiles> is a hydrate that is the monohydrate form of iron(2+) sulfate. It is obtained from the heptahydrate by heating above 65℃. It is used as a source of iron in the treatment of iron-deficiency anaemia (generally in solid-dosage treatments; for liquid-dosage treatments, the heptahydrate is normally used). It has a role as a nutraceutical, an anti-anaemic agent and a reducing agent. It is a hydrate and an iron molecular entity. It contains an iron(2+) sulfate (anhydrous).


The molecule <smiles>COC(=O)C1=CO[C@H](O)[C@H]2[C@@H]1Cc1nc(cc3c4cc(O)ccc4n([C@@H]2C)c13)C(O)=O</smiles> <smiles>COC(=O)C1=CO[C@H](O)[C@H]2[C@@H]1Cc1nc(cc3c4cc(O)ccc4n([C@@H]2C)c13)C(O)=O</smiles> is Adifoline. It is also related to or classified as methyl ester  . It is also related to or classified as indole alkaloid .


The molecule <smiles>CN[C@@H](CC1=CN=CN1)C(=O)O</smiles> is a N(alpha)-methyl-L-histidines that is L-histidine bearing a single methyl substituent at the N(alpha)-position. It is a tautomer of a N(alpha)-methyl-L-histidine zwitterion.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide consisting of two beta-D-glucopyranose residues and an alpha-D-galactopyranose residue joined in sequence by (1->6) glycosidic bonds. It is also related to or classified as trisaccharide .


The molecule <smiles>S([C@]1(NC(=O)[C@](O)(CC=2C3=C(C=CC=C3)NC2)NC1=O)C(C)C)C</smiles> <smiles>S([C@]1(NC(=O)[C@](O)(CC=2C3=C(C=CC=C3)NC2)NC1=O)C(C)C)C</smiles> is Polanrazine C. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O=C(O)/C=C/C=C/C=C/[C@@H]1[C@@H](C(=C[C@H]2[C@H]1CC=C(C2)C)C)/C(=C/[C@@H](CC)C)/C</smiles> <smiles>O=C(O)/C=C/C=C/C=C/[C@@H]1[C@@H](C(=C[C@H]2[C@H]1CC=C(C2)C)C)/C(=C/[C@@H](CC)C)/C</smiles> is Pyrenulic acid B. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C([O-])=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C([O-])=O</smiles> is A 3,4-dihydroxy-5-polyprenylbenzoate in which the polyprenyl chain contains 6 prenyl units; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as 3,4-dihydroxy-5-polyprenylbenzoate .


The molecule <smiles>N[C@@H](C[Se](O)=O)C(O)=O</smiles> <smiles>N[C@@H](C[Se](O)=O)C(O)=O</smiles> is an alpha-amino acid consisting of L-alanine having a selenino group attached at the 3-position. It is also related to or classified as selenocysteines , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>Cc1cc(O)cc(C)c1Cl</smiles> <smiles>Cc1cc(O)cc(C)c1Cl</smiles> is A member of the class of phenols that is 3,5-xylenol which is substituted at position 4 by chlorine. It is bactericidal against most Gram-positive bacteria but less effective against Staphylococci and Gram-negative bacteria, and often inactive against Pseudomonas species. It is ineffective against bacterial spores. It has the role of molluscicide . It has the role of antiseptic drug . It has the role of disinfectant . Its functional parent is 3,5-xylenol . It is also related to or classified as phenols  . It is also related to or classified as monochlorobenzenes .


The molecule <smiles>CC(CCC[C@@H](/C=C/[C@@H]1[C@H](C2CC(C2)O1)C/C=C\\CCCC(=O)O)O)O</smiles> is a member of the class of thromboxanes that is carbocyclic thromboxane A2 carrying an additional hydroxy substituent at position 19. It is a bridged compound, a cyclic ether, a hydroxy monocarboxylic acid, a secondary allylic alcohol, a thromboxane and a diol. It derives from a carbocyclic thromboxane A2. It is a conjugate acid of a 19-hydroxycarbocyclic thromboxane A2(1-).


The molecule <smiles>CC=1C=CC(C)=C(C1)C2=CC(C(F)(F)F)=NN2C3=CC=C(C=C3)S(N)(=O)=O</smiles> <smiles>CC=1C=CC(C)=C(C1)C2=CC(C(F)(F)F)=NN2C3=CC=C(C=C3)S(N)(=O)=O</smiles> is 2,5-dimethylcelecoxib. It has the role of geroprotector . It is also related to or classified as organic molecular entity .


The molecule <smiles>BrC1=C2C(=O)C3=C(O[C@](CCC=C(C)C)(C)[C@H]4[C@@H]3C=C(CC4)C)C(C2=C(O)C=C1O)=O</smiles> <smiles>BrC1=C2C(=O)C3=C(O[C@](CCC=C(C)C)(C)[C@H]4[C@@H]3C=C(CC4)C)C(C2=C(O)C=C1O)=O</smiles> is Marinone. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1</smiles> <smiles>O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1</smiles> is A tetrahydroxyflavan that is  (2S)-flavan substituted by hydroxy groups at positions 3, 5, 7 and 4' respectively. It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor . It has the role of plant metabolite . It is also related to or classified as catechin  . It is also related to or classified as tetrahydroxyflavan .


The molecule <smiles>C1=C([C@@]2([C@@H](C[C@@]2([C@@]3([C@]1(CC(C3)(C)C)[H])[H])C)OC(C4=C(C(=C(C=C4O)[O-])Cl)C)=O)O)CO</smiles> <smiles>C1=C([C@@]2([C@@H](C[C@@]2([C@@]3([C@]1(CC(C3)(C)C)[H])[H])C)OC(C4=C(C(=C(C=C4O)[O-])Cl)C)=O)O)CO</smiles> is 6'-chloromelleolide F(1-). It is also related to or classified as sesquiterpene  . It is also related to or classified as dihydroxybenzoate  . It is also related to or classified as organochlorine compound  . It is also related to or classified as carbotricyclic compound .


The molecule <smiles>[I]</smiles> <smiles>[I]</smiles> is chemical element with atomic number 53. It has the role of micronutrient . It has the role of human metabolite . It is also related to or classified as halogen  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC</smiles> is a phosphatidylcholine 26:0 in which the acyl groups at positions 1 and 2 are specified as octadecanoyl and octanoyl respectively. It derives from an octanoic acid and an octadecanoic acid.


The molecule <smiles>O([C@@H]1[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@@H](O)C(O[C@@H]1CO)O)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@@H]1[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@@H](O)C(O[C@@H]1CO)O)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide that is D-galactopyranose in which the hydroxy groups at positions 3 and 4 have been converted to the beta-D-glucopyranosyl and alpha-D-glucopyranosyl derivatives, respectively. It is also related to or classified as trisaccharide .


The molecule <smiles>[C@]1(C([C-](C(C)=O)C(N1)=O)=O)([C@H](CC)C)[H]</smiles> <smiles>[C@]1(C([C-](C(C)=O)C(N1)=O)=O)([C@H](CC)C)[H]</smiles> is an organic anion that is the carbanion obtained by removal of the acidic proton from position 3 of tenuazonic acid; major speies at pH 7.3. It is also related to or classified as organic anion .


The molecule <smiles>O=C(OC1=C(OC(=O)C)C(=C2[C@H](OC)O[C@@H](C2=C1OC(=O)C)[C@@H]3OCC=4C3=C(OC(=O)C)C(OC(=O)C)=C(OC(=O)C)C4C)C)C</smiles> <smiles>O=C(OC1=C(OC(=O)C)C(=C2[C@H](OC)O[C@@H](C2=C1OC(=O)C)[C@@H]3OCC=4C3=C(OC(=O)C)C(OC(=O)C)=C(OC(=O)C)C4C)C)C</smiles> is Spicarin D. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .


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


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


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(OC5OC(C(O)C(O)C5O)C)C=C4)COC6OC(C(O)C(O)C6O)C</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(OC5OC(C(O)C(O)C5O)C)C=C4)COC6OC(C(O)C(O)C6O)C</smiles> is Isorhamnetin 3-rutinoside 4'-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2OC(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](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]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]2OC(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](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]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 hexasaccharide derivative that is beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the D-GlcNAc residue at the reducing end is substituted at position 6 by an alpha-L-Fuc residue. It is also related to or classified as glucosamine oligosaccharide , amino sugar , amino hexasaccharide .


The molecule <smiles>CC1=C2N3[C@H]([C@H](CC(N)=O)[C@@]2(C)CCC(O)=O)[C@]2(C)[N+]4=C([C@@H](CCC(N)=O)[C@]2(C)CC(N)=O)C(C)=C2[N+]5=C(C=C6[N+](=C1[C@@H](CCC(N)=O)C6(C)C)[Co--]345C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O</smiles> <smiles>CC1=C2N3[C@H]([C@H](CC(N)=O)[C@@]2(C)CCC(O)=O)[C@]2(C)[N+]4=C([C@@H](CCC(N)=O)[C@]2(C)CC(N)=O)C(C)=C2[N+]5=C(C=C6[N+](=C1[C@@H](CCC(N)=O)C6(C)C)[Co--]345C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O</smiles> is A cobalt corrinoid that is cobyric acid having a 5'-adenosyl group attached to the central cobalt atom. Its functional parent is cobyric acid . It is a conjugate acid of adenosylcobyrate . It is also related to or classified as cobalt corrinoid .


The molecule <smiles>C[C@@H]1C(=O)C(=C[C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-(2R,6S)-4-hydroxy-2-methyl-3-oxo-3,6-dihydro-2H-pyran-3(6H)-one; major species at pH 7.3. It derives from a dTDP-alpha-D-glucose(2-). It is a conjugate base of a dTDP-2,3-dehydro-2,6-dideoxy-4-keto-alpha-D-glucose.


The molecule <smiles>C=12[C@H]([C@@](CC([O-])=O)(C)C=3[N+]1[Ni-2]45N6C(C3)=C(C(CCC([O-])=O)=C6C=C7[N+]5=C(C=C8N4C(=C2)[C@]([C@@H]8CCC([O-])=O)(CC([O-])=O)C)C(=C7CCC([O-])=O)CC([O-])=O)CC([O-])=O)CCC([O-])=O</smiles> <smiles>C=12[C@H]([C@@](CC([O-])=O)(C)C=3[N+]1[Ni-2]45N6C(C3)=C(C(CCC([O-])=O)=C6C=C7[N+]5=C(C=C8N4C(=C2)[C@]([C@@H]8CCC([O-])=O)(CC([O-])=O)C)C(=C7CCC([O-])=O)CC([O-])=O)CC([O-])=O)CCC([O-])=O</smiles> is A cyclic tetrapyrrole anion obtained by deprotonation of the carboxy groups of nickel-sirohydrochlorin; major species at pH 7.3. It is also related to or classified as cyclic tetrapyrrole anion .


The molecule <smiles>O=C1C2=C(OC(=C1)C)O[C@@H]3[C@@]4([C@H](C([C@@H](O)CC4)(C)C)CC[C@H]3C2)C</smiles> <smiles>O=C1C2=C(OC(=C1)C)O[C@@H]3[C@@]4([C@H](C([C@@H](O)CC4)(C)C)CC[C@H]3C2)C</smiles> is Penicillipyrone A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>S(O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OC2)O)O[C@@H]([C@H]1O)C(O)=O)(O)(=O)=O</smiles> <smiles>S(O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OC2)O)O[C@@H]([C@H]1O)C(O)=O)(O)(=O)=O</smiles> is A disaccharide sulfate consisting of 3-O-sulfo-beta-D-glucopyranuronic acid and beta-D-xylopyranose joined in sequence by a (1->4) glycosidic bond. Its functional parent is beta-D-xylose . It is also related to or classified as glucosiduronic acid , oligosaccharide sulfate , disaccharide derivative .


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


The molecule <smiles>NC(=S)Nc1ccc(Br)cc1</smiles> <smiles>NC(=S)Nc1ccc(Br)cc1</smiles> is (4-bromophenyl)thiourea. Its functional parent is thiourea . It is also related to or classified as thioureas .


The molecule <smiles>CN1C[C@@H](c2ccccc2)c2cccc(N)c2C1</smiles> <smiles>CN1C[C@@H](c2ccccc2)c2cccc(N)c2C1</smiles> is the S enantiomer of nomifensine. It is also related to or classified as nomifensine  .


The molecule <smiles>C1[C@@]2([C@@]([C@@]3(C(C1)=CC(CC3)=O)C)(C(C[C@@]4(C)[C@@]2([H])CCC4=O)=O)[H])[H]</smiles> <smiles>C1[C@@]2([C@@]([C@@]3(C(C1)=CC(CC3)=O)C)(C(C[C@@]4(C)[C@@]2([H])CCC4=O)=O)[H])[H]</smiles> is A 3-oxo Delta(4)-steroid that is androst-4-ene carrying three oxo-substituents at positions 3, 11 and 17. It has the role of EC 1.1.1.146 (11beta-hydroxysteroid dehydrogenase) inhibitor . It has the role of androgen . It has the role of marine metabolite . It has the role of human urinary metabolite . It is also related to or classified as 17-oxo steroid  . It is also related to or classified as 11-oxo steroid  . It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as androstanoid .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)C5=CC=C(C=C5)O)O)O)O)O</smiles> is a glycosyloxyflavone that is kaempferol attached to a alpha-L-arabinopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerase I and II. It has a role as a metabolite, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor and a plant metabolite. It is a glycosyloxyflavone, an alpha-L-rhamnoside, an alpha-L-arabinopyranoside and a dihydroxyflavone. It derives from a kaempferol.


The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)CO)OC[C@H]2O[C@H](O)[C@H](NC(=O)C)[C@@H](O)[C@H]2O)[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C</smiles> <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)CO)OC[C@H]2O[C@H](O)[C@H](NC(=O)C)[C@@H](O)[C@H]2O)[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-alpha-D-galactopyranose residues joined in sequence by (1->3) and (1->6) glycosidic bonds. It is also related to or classified as acetamides , glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>C1=2NC(C=C3N=C(C=C4NC5=C(C6=NC(=C1)[C@H]([C@@H]6CCC(OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)=O)C)[C-](C(C5=C4C)=O)C(=O)OC)C(=C3C)CC)=C(C2C)C=C</smiles> <smiles>C1=2NC(C=C3N=C(C=C4NC5=C(C6=NC(=C1)[C@H]([C@@H]6CCC(OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)=O)C)[C-](C(C5=C4C)=O)C(=O)OC)C(=C3C)CC)=C(C2C)C=C</smiles> is A cyclic tetrapyrrole anion that is the carbanion obtained by removal of the acidic proton from position 21 of pheophytin a. Major species at pH 7.3. It is also related to or classified as cyclic tetrapyrrole anion .


The molecule <smiles>O=C1OC(=CC=2C1=C(O)C3=C(C(=O)C4(OC)C(C3O)(O4)C56OC5(OC)C(=O)C=7C=C8C=C(C)OC(C8=C(C7C6O)O)=O)C2)C</smiles> <smiles>O=C1OC(=CC=2C1=C(O)C3=C(C(=O)C4(OC)C(C3O)(O4)C56OC5(OC)C(=O)C=7C=C8C=C(C)OC(C8=C(C7C6O)O)=O)C2)C</smiles> is Xanthoepocin. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)O[Se](O)(=O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)O[Se](O)(=O)=O)[C@@H](O)[C@H]1O</smiles> is the 5'-selenonooxyphosphate ester of adenosine. It has the role of mouse metabolite . Its functional parent is adenosine . It is also related to or classified as adenosine 5'-phosphate .


The molecule <smiles>C1=C(C=C(C(=C1O)O)O)[C@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)O)O)O</smiles> is the (2S,3S)-stereoisomer of dihydromyricetin. It is a dihydromyricetin and a secondary alpha-hydroxy ketone. It is an enantiomer of a (+)-dihydromyricetin.


The molecule <smiles>C1C2(CC3CC(CC1C3)C2)C4=C(C=CC(=C4)C5=CC=C6C(=C5)C=CC(=C6)C(=O)O)O</smiles> <smiles>C1C2(CC3CC(CC1C3)C2)C4=C(C=CC(=C4)C5=CC=C6C(=C5)C=CC(=C6)C(=O)O)O</smiles> is A naphthoic acid that is 6-phenylnaphthylene-2-carboxyic acid in which the phenyl substituent has been substituted at positions 3 and 4 by adamant-1-yl and hydroxy groups, respectively. It acts as a selective agonist of retinoic acid receptor (RAR)gamma and induces cell cycle arrest and apoptosis in various cancer cells. It has the role of apoptosis inducer . It has the role of retinoic acid receptor gamma agonist .   It is also related to or classified as phenols  . It is also related to or classified as monocarboxylic acid , naphthoic acid , adamantanes .


The molecule <smiles>O=C1C=2O[C@]3([C@H]([C@]4([C@@H](C(CCC4)(C)C)CC3)C)CC2C(=O)C=C1CO)C</smiles> <smiles>O=C1C=2O[C@]3([C@H]([C@]4([C@@H](C(CCC4)(C)C)CC3)C)CC2C(=O)C=C1CO)C</smiles> is BE-40644. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O=C1N[C@@](OC)(C(=O)NC1=CC=2C3=C(C=CC=C3)NC2)CO</smiles> <smiles>O=C1N[C@@](OC)(C(=O)NC1=CC=2C3=C(C=CC=C3)NC2)CO</smiles> is Oidioperazine C. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CN1C[C@H](c2ccccc2)c2cccc(N)c2C1</smiles> <smiles>CN1C[C@H](c2ccccc2)c2cccc(N)c2C1</smiles> is the R enantiomer of nomifensine. It is also related to or classified as nomifensine  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])OCCCN)CO)O)O</smiles> is the organophosphate oxoanion formed by proton loss from the phospho group of 3-aminopropyl N-acetyl-alpha-D-glucosamine-1-phosphate. It is a conjugate base of a 3-aminopropyl N-acetyl-alpha-D-glucosamine-1-phosphate.


The molecule <smiles>C1=CC=CC(=C1C(F)(F)F)C(C(C#N)(C(OCCOC)=O)C2=CC=C(C=C2)C(C)(C)C)=O</smiles> <smiles>C1=CC=CC(=C1C(F)(F)F)C(C(C#N)(C(OCCOC)=O)C2=CC=C(C=C2)C(C)(C)C)=O</smiles> is A nitrile that is acetonitrile in which the methyl hydrogens have been replaced by o-trifluoromethylbenzoyl, p-tert-butylphenyl, and (2-methoxyethoxy)carbonyl groups. It is also related to or classified as 2-methoxyethyl ester  . It is also related to or classified as nitrile  . It is also related to or classified as beta-ketoester , (trifluoromethyl)benzenes .


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


The molecule <smiles>[H][C@]12CC=C(C)C[C@@]1([H])C2(C)C</smiles> <smiles>[H][C@]12CC=C(C)C[C@@]1([H])C2(C)C</smiles> is A car-3-ene (3,7,7-trimethylbicyclo[4.1.0]hept-3-ene) that has R configuration at position 1 and S configuration at position 6. It is also related to or classified as car-3-ene  .


The molecule <smiles>O=C1O[C@H](CCCC(=O)[C@@H](O)[C@H](CC=CC2=C1C(O)=CC(=C2OC)OC)O)C</smiles> <smiles>O=C1O[C@H](CCCC(=O)[C@@H](O)[C@H](CC=CC2=C1C(O)=CC(=C2OC)OC)O)C</smiles> is Hamigeromycin A. It is also related to or classified as macrolide  . It is also related to or classified as resorcinols .


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@H](O[C@@H]1CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@H](O[C@@H]1CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose that is alpha-D-glucopyranose in which the hydroxy groups at positions 2 and 4 have been converted to the corresponding alpha-D-glucopyranosyl and beta-D-glucopyranosyl derivatives, respectively. Its functional parent is alpha-cellobiose . Its functional parent is alpha-D-Glcp-(1->2)-alpha-D-Glcp . It is also related to or classified as glucotriose .


The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=CC=C(C=C2)/C=C/C(=O)C3=C(O)C=C(O)C=C3)CO)C4OCC(O)(C4O)COC(=O)/C=C/C5=CC=C(OC6OC(C(O)C(O)C6O)C(O)=O)C=C5</smiles> <smiles>O(C1C(O)C(O)C(OC1OC2=CC=C(C=C2)/C=C/C(=O)C3=C(O)C=C(O)C=C3)CO)C4OCC(O)(C4O)COC(=O)/C=C/C5=CC=C(OC6OC(C(O)C(O)C6O)C(O)=O)C=C5</smiles> is 6-{4-[(1E)-3-({5-[(2-{4-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl]phenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methoxy)-3-oxoprop-1-en-1-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)C(C)C</smiles> is a steroid ester obtained by the formal condensation of the hydroxy group of phytosterol with acetic acid. It has been obtained from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite and a plant metabolite. It is a steroid ester and an acetate ester. It derives from a stigmasterol. It derives from a hydride of a stigmastane.


The molecule <smiles>O1[C@@H]([C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](O)[C@H]1O[C@H]3[C@@H](O)[C@H](OC(O)[C@@H]3O)CO)CO</smiles> <smiles>O1[C@@H]([C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](O)[C@H]1O[C@H]3[C@@H](O)[C@H](OC(O)[C@@H]3O)CO)CO</smiles> is A galactotriose consisting of beta-D-galactopyranose, alpha-D-galactopyranose and D-galactopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds. Its functional parent is beta-D-Galp-(1->4)-alpha-D-Galp . Its functional parent is alpha-D-galactosyl-(1->3)-D-galactose . It is also related to or classified as galactotriose .


The molecule <smiles>C1=CC=CC(=C1C(F)(F)F)C([C@](C#N)(C(OCCOC)=O)C2=CC=C(C=C2)C(C)(C)C)=O</smiles> <smiles>C1=CC=CC(=C1C(F)(F)F)C([C@](C#N)(C(OCCOC)=O)C2=CC=C(C=C2)C(C)(C)C)=O</smiles> is A 2-methoxyethyl 2-(4-tert-butylphenyl)-2-cyano-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate that has S configuration. It is also related to or classified as 2-methoxyethyl 2-(4-tert-butylphenyl)-2-cyano-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate  .


The molecule <smiles>C1[C@@H]2[C@@]([C@@]3([C@@](C1)(C([C@@H](C4=C(CC[C@](C4(C)C)([C@H]3O)[H])C)O)=O)C)[H])(O)CO2</smiles> <smiles>C1[C@@H]2[C@@]([C@@]3([C@@](C1)(C([C@@H](C4=C(CC[C@](C4(C)C)([C@H]3O)[H])C)O)=O)C)[H])(O)CO2</smiles> is 2alpha,4alpha,10beta-trihydroxy-5beta,20-epoxytax-11-en-9-one. It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as oxetanes , taxane diterpenoid , tetracyclic diterpenoid .


The molecule <smiles>O=C1C2=C(C(O)=C(OC)C=C2O)C(=O)[C@H]3[C@H]1CO[C@](C3)(OCCC4=CC=CC=C4)C</smiles> <smiles>O=C1C2=C(C(O)=C(OC)C=C2O)C(=O)[C@H]3[C@H]1CO[C@](C3)(OCCC4=CC=CC=C4)C</smiles> is 3-O-2'-phenylethyl-4a,10a-dihydrofusarubin A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[H][C@@]12CC=C(C)C[C@]1([H])C2(C)C</smiles> <smiles>[H][C@@]12CC=C(C)C[C@]1([H])C2(C)C</smiles> is A car-3-ene (3,7,7-trimethylbicyclo[4.1.0]hept-3-ene) that has S configuration at position 1 and R configuration at position 6. It is also related to or classified as car-3-ene  .


The molecule <smiles>OCc1c[nH]c2ccccc12</smiles> <smiles>OCc1c[nH]c2ccccc12</smiles> is an indolyl alcohol carrying a hydroxymethyl group at position 3. It is a constituent of the cruciferous vegetables and had anticancer activity. It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as indolyl alcohol .


The molecule <smiles>CO/N=C(/C1=CSC(=N1)N)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4CCC5)C(=O)[O-]</smiles> is a fourth-generation cephalosporin antibiotic having 6,7-dihydro-5H-cyclopenta[b]pyridinium-1-ylmethyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups located at positions 3 and 7 respectively. It is a cyclopentapyridine and a cephalosporin.


The molecule <smiles>CC(=O)C1=C(C=C2CC3=C(C(=CC(=C3)O)O)C(=O)C2=C1O)/C=C(\\CC(=O)[O-])/O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of tetracenomycin F2, obtained by deprotonation of the carboxy group. It is a hydroxy monocarboxylic acid anion and an oxo monocarboxylic acid anion. It is a conjugate base of a tetracenomycin F2. It is a conjugate acid of a tetracenomycin F2(2-).


The molecule <smiles>C1=CC=CC(=C1C(F)(F)F)C([C@@](C#N)(C(OCCOC)=O)C2=CC=C(C=C2)C(C)(C)C)=O</smiles> <smiles>C1=CC=CC(=C1C(F)(F)F)C([C@@](C#N)(C(OCCOC)=O)C2=CC=C(C=C2)C(C)(C)C)=O</smiles> is A 2-methoxyethyl 2-(4-tert-butylphenyl)-2-cyano-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate that has R configuration. It is also related to or classified as 2-methoxyethyl 2-(4-tert-butylphenyl)-2-cyano-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate  .


The molecule <smiles>O=C1C(C=2C(=O)C=C(O)C=3C2C=C4OC(C)=CC(=C4C3O)O)=C5C(=C(O)C6=C(O)C(C)=C(OC6=C5)C)C(=C1)O</smiles> <smiles>O=C1C(C=2C(=O)C=C(O)C=3C2C=C4OC(C)=CC(=C4C3O)O)=C5C(=C(O)C6=C(O)C(C)=C(OC6=C5)C)C(=C1)O</smiles> is Ustilaginoidin P. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O1C(C(O)C(O)C(OC2OCC(O)C(O)C2O)C1OC=3C(=[O+]C=4C(C3)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)COC6OC(C(O)C(O)C6O)COC(=O)C7=CC=C(O)C=C7</smiles> <smiles>O1C(C(O)C(O)C(OC2OCC(O)C(O)C2O)C1OC=3C(=[O+]C=4C(C3)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)COC6OC(C(O)C(O)C6O)COC(=O)C7=CC=C(O)C=C7</smiles> is Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxybenzoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside]. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1=C(C=CC(=C1C)Cl)O</smiles> <smiles>C1=C(C=CC(=C1C)Cl)O</smiles> is A hydroxytoluene that is 3-methylphenol which is substituted by a chlorine at position 4. A ryanodine receptor agonist. It has the role of antimicrobial agent . It has the role of disinfectant . It has the role of ryanodine receptor agonist . It is also related to or classified as hydroxytoluene  . It is also related to or classified as monochlorobenzenes .


The molecule <smiles>O=C1N[C@](O)(C(=O)N[C@@]1(OC)C(C)C)CC=2C3=C(C=CC=C3)NC2</smiles> <smiles>O=C1N[C@](O)(C(=O)N[C@@]1(OC)C(C)C)CC=2C3=C(C=CC=C3)NC2</smiles> is Polanrazine E. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OC1=CC=C(OCC2=CC=CC=C2)C=C1</smiles> <smiles>OC1=CC=C(OCC2=CC=CC=C2)C=C1</smiles> is the monobenzyl ether of hydroquinone.  It is used as a topical drug for medical depigmentation. It has the role of dermatologic drug . It has the role of allergen . It has the role of melanin synthesis inhibitor . Its functional parent is hydroquinone . It is also related to or classified as benzyl ether .


The molecule <smiles>[H]O[3H]</smiles> <smiles>[H]O[3H]</smiles> is hydrogen tritium oxide.  It is also related to or classified as water  . It is also related to or classified as tritiated compound .