The molecule <smiles>Nc1nc(N)[nH+]c(N)n1</smiles> <smiles>Nc1nc(N)[nH+]c(N)n1</smiles> is an organic cation obtained by protonation of one of the three ring nitrogens of melamine. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of xenobiotic metabolite . It is a conjugate acid of melamine . It is also related to or classified as organic cation .


The molecule <smiles>C[C@H](CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C)C=O</smiles> is a 26-oxo steroid resulting from the oxidation of (25R)-3beta,26-dihydroxycholest-5-en-7-one to the corresponding aldehyde. It is a 7-oxo steroid, a cholestanoid, a 26-oxo steroid, an oxysterol, a 3beta-sterol, a steroid aldehyde and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.


The molecule <smiles>[H][C@]1(CNC(=S)O1)C=C</smiles> <smiles>[H][C@]1(CNC(=S)O1)C=C</smiles> is A 5-ethenyl-1,3-oxazolidine-2-thione that has R-configuration. It is a constituent of a traditional Chinese herbal medicine, Radix isatidis. It has the role of antiviral agent . It has the role of plant metabolite . It is also related to or classified as 5-ethenyl-1,3-oxazolidine-2-thione  .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3</smiles> is N-[(3R,9S,10R)-9-[[benzenesulfonyl(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-(dimethylamino)butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(C(=C(C(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)OC)C)O</smiles> is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4', a methoxy group at position 6' and methyl groups at positions 3' and 5'. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as a plant metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a member of chalcones, a monomethoxybenzene and a polyphenol. It derives from a trans-chalcone.


The molecule <smiles>O[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1</smiles> <smiles>O[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1</smiles> is A 2-deoxyribose triphosphate in which the triphosphate group is located at position 5. Its functional parent is 2-deoxy-D-ribose . It is also related to or classified as 2-deoxyribose triphosphate .


The molecule <smiles>S1CC[NH2+][C@H](C(=O)[O-])C1</smiles> <smiles>S1CC[NH2+][C@H](C(=O)[O-])C1</smiles> is (3R)-1,4-thiomorpholine-3-carboxylic acid zwitterion. It is also related to or classified as thiomorpholine-3-carboxylic acid zwitterion  . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>P1(OCC(C1)COC(=O)CCCCCCC/C=C\CCCCCCCC)(O)=O</smiles> <smiles>P1(OCC(C1)COC(=O)CCCCCCC/C=C\CCCCCCCC)(O)=O</smiles> is 9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester. It is also related to or classified as fatty acid ester  .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=3OC=CC3C=C4C2OC(=O)C=C4)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C=3OC=CC3C=C4C2OC(=O)C=C4)CO</smiles> is Xanthotoxol glucoside.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxolauroyl-CoA; major species at pH 7.3. It is also related to or classified as 3-oxo-fatty acyl-CoA(4-)  . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\\C=C/C=C\\C=C/CCCCC</smiles> is a phosphatidylcholine 38:4 in which the acyl groups at positions 1 and 2 are octadecanoyl and (8Z,10Z,12Z,14Z)-eicosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid.


The molecule <smiles>C1CC1C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=NC=CN=C5</smiles> <smiles>C1CC1C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=NC=CN=C5</smiles> is (6S,7R,8R)-7-[4-(2-cyclopropylethynyl)phenyl]-8-(hydroxymethyl)-4-[oxo(2-pyrazinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>COc1cc2oc(cc(=O)c2c(OC)c1OC)-c1ccccc1</smiles> <smiles>COc1cc2oc(cc(=O)c2c(OC)c1OC)-c1ccccc1</smiles> is A trimethoxyflavone that is the 5,6,7-trimethyl ether derivative of baicalein. It has been isolated from the plant Callicarpa japonica and has been shown to exhibit antiviral activity. It has the role of anti-HSV-1 agent . It has the role of plant metabolite . Its functional parent is baicalein . It is also related to or classified as trimethoxyflavone .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)CC4CCCCC4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is 1-[(3S,9S,10R)-9-[[cyclohexylmethyl(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-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O[N+]([O-])=O.Clc1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1</smiles> <smiles>O[N+]([O-])=O.Clc1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1</smiles> is an organic nitrate salt prepared from equimolar amounts of (R)-econazole and nitric acid. It is also related to or classified as organic nitrate salt .


The molecule <smiles>OC(=O)C(C(CC(O)=O)C(O)=O)CCC(O)=O</smiles> <smiles>OC(=O)C(C(CC(O)=O)C(O)=O)CCC(O)=O</smiles> is pentane-1,2,3,5-tetracarboxylic acid. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>Cl.Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1</smiles> <smiles>Cl.Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1</smiles> is the hydrochloride salt of apraclonidine. It has the role of alpha-adrenergic agonist . It has the role of antiglaucoma drug . It is also related to or classified as hydrochloride .


The molecule <smiles>[H][C@]12CS[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2</smiles> <smiles>[H][C@]12CS[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2</smiles> is an organic heterobicyclic compound that consists of 2-oxohexahydro-1H-thieno[3,4-d]imidazole having a valeric acid substituent attached to the tetrahydrothiophene ring. The parent of the class of biotins. It has the role of coenzyme . It has the role of cofactor . It has the role of prosthetic group . It has the role of nutraceutical . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It has the role of fundamental metabolite . It is a conjugate acid of biotinate . It is also related to or classified as vitamin B7 , biotins .


The molecule <smiles>COC1=CC=CC=C1N=NC2=C(C3=CC=CC=C3C(=C2)S(=O)(=O)[O-])O</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfo group of 4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonic acid. It is a conjugate base of a 4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonic acid.


The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCC(O)=O</smiles> <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCC(O)=O</smiles> is A bile acid glycine conjugate having 3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl as the bile acid component. It has the role of human metabolite . Its functional parent is chenodeoxycholic acid . It is a conjugate acid of glycochenodeoxycholate . It is also related to or classified as bile acid glycine conjugate .


The molecule <smiles>C(CC[Se+](C)C)(C(O)=O)N</smiles> <smiles>C(CC[Se+](C)C)(C(O)=O)N</smiles> is A selenoamino acid that is selenomethionine in which the selanyl group has been methylated. It has the role of plant metabolite . Its functional parent is selenomethionine . It is also related to or classified as selenoamino acid , selenomethionines , alpha-amino-acid cation .


The molecule <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O[C@@H]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]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H]1O)[C@@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O[C@@H]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]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H]1O)[C@@H](O)CO</smiles> is A branched amino nonasaccharide consisting of a linear hexasaccharide comprising beta-D-galactose, N-acetyl-beta-D-galactosamine, beta-D-galactose, two L-glycero-alpha-D-manno-heptose (L-alpha-D-Hep) residues and a 3-deoxy-alpha-D-manno-oct-2-ulose (alpha-Kdo) residue linked in sequence (1->3), (1->4), (1->3), (1->3) and (1->5), to the L-alpha-D-Hep residue proximal to the reducing end is also linked (1->4) a beta-D-glucose residue, while the galactose residue proximal to the reducing end also carries an N-acetyl-alpha-neuraminic acid residue via a (2->3) linkage and the alpha-Kdo residue also carries a second alpha-Kdo residue linked (2->-4). One of a number of chemoenzymatically synthesised oligosaccharides composed of the inner core oligosaccharide of Campylobacter jejuni extended by various ganglioside mimics. It is also related to or classified as amino nonasaccharide .


The molecule <smiles>O=C(OC)CCCCCC1=C(C=CC=C1)/C=C/C(=O)C</smiles> <smiles>O=C(OC)CCCCCC1=C(C=CC=C1)/C=C/C(=O)C</smiles> is Lahorenoic acid B. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>CC(O)C(O)c1cnc2nc(N)[nH]c(=O)c2n1</smiles> <smiles>CC(O)C(O)c1cnc2nc(N)[nH]c(=O)c2n1</smiles> is A pterin derivative that consists of pterin bearing amino, oxo and 1,2-dihydroxypropyl substituents at positions 2, 4 and 6 respectively. The parent of the class of biopterins; the L-erythro isomer occurs widely in nature. It has the role of coenzyme . It has the role of metabolite . It is also related to or classified as biopterins .


The molecule <smiles>C1#CC#CC#CC#CC#CC#CC#CC#CC#C1</smiles> is an allotrope of carbon with molecular formula C18 existing as a ring of eighteen carbon atoms, connected by alternating triple and single bonds. It is an elemental carbon and a carbocyclic compound.


The molecule <smiles>O=C(N[C@@H](CC)C(O)=O)CC[C@H](N)C(O)=O</smiles> <smiles>O=C(N[C@@H](CC)C(O)=O)CC[C@H](N)C(O)=O</smiles> is gamma-L-Glutamyl-L-2-aminobutyrate. It is a conjugate acid of gamma-L-glutamyl-(2S)-2-aminobutanoate . It is also related to or classified as dipeptide  .


The molecule <smiles>O(C1C(O)[C@H](O)[C@H](O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4OC([C@H](O)[C@H](O)C4OC(=O)/C=C/C5=CC=C(O)C=C5)CO)C3)C6=CC=C(O)C=C6)CO)[C@@H]7OC([C@@H](O)[C@@H](O)C7O)C</smiles> <smiles>O(C1C(O)[C@H](O)[C@H](O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4OC([C@H](O)[C@H](O)C4OC(=O)/C=C/C5=CC=C(O)C=C5)CO)C3)C6=CC=C(O)C=C6)CO)[C@@H]7OC([C@@H](O)[C@@H](O)C7O)C</smiles> is Kaempferol 3-neohesperidoside-7-(2''-p-coumarylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC(=O)CCOCCOCCOCCOCN)OC</smiles> is an analogue of staurosporine where the N-methyl group is replaced by a long-chain acyl group. It is an indolocarbazole, an organic heterooctacyclic compound, a monocarboxylic acid amide and a polyether. It derives from a staurosporine.


The molecule <smiles>C(C(=O)[O-])[NH2+]CC(=O)[O-]</smiles> is an ammonium ion resulting from the protonation of the nitrogen atom of iminodiacetate. The major species at pH 7.3. It is an ammonium ion derivative and a dicarboxylic acid dianion. It is a conjugate acid of an iminodiacetate.


The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=CC=3OC(CC(=O)C3C=C2)C4=CC=C(O)C=C4)CO)C5OCC(O)(C5O)CO</smiles> <smiles>O(C1C(O)C(O)C(OC1OC2=CC=3OC(CC(=O)C3C=C2)C4=CC=C(O)C=C4)CO)C5OCC(O)(C5O)CO</smiles> is Neoliquiritin 2''-apioside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(C)C(=O)CC([O-])=O</smiles> <smiles>CC(C)C(=O)CC([O-])=O</smiles> is the monocarboxylic acid anion formed from 3-oxo-4-methylpentanoic acid; principal microspecies at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>O1[C@@H](N2C=CC(=NC2=O)N)C=C[C@H]1CO</smiles> <smiles>O1[C@@H](N2C=CC(=NC2=O)N)C=C[C@H]1CO</smiles> is 2',3'-Didehydro-2',3'-dideoxycytidine. It is also related to or classified as nucleobase-containing molecular entity , carbohydrate derivative .


The molecule <smiles>ClC1=C(O)C2=C(O)C3=C(C=C(C)O[C@H]3CCC)C=C2C(C1=O)=O</smiles> <smiles>ClC1=C(O)C2=C(O)C3=C(C=C(C)O[C@H]3CCC)C=C2C(C1=O)=O</smiles> is Chloroquinocin. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O=C(OC1=NN(C(=O)N(C)C)C(=C1)C)N(C)C</smiles> <smiles>O=C(OC1=NN(C(=O)N(C)C)C(=C1)C)N(C)C</smiles> is dimetilan. It has the role of pesticide . It is also related to or classified as organic molecular entity .


The molecule <smiles>C(CCCCCCCC[C@H]([C@H]([C@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O)NC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)O)O)O)CCCCC</smiles> <smiles>C(CCCCCCCC[C@H]([C@H]([C@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O)NC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)O)O)O)CCCCC</smiles> is an inositol phosphoceramide obtained by formal condensation of the carboxy group of 2-hydroxyhexacosanoic acid with the amino group of phytosphingosine-1-phospho-(1D-myo-inositol). It has the role of mammalian metabolite . It has the role of fungal metabolite . Its functional parent is myo-inositol . Its functional parent is phytosphingosine . It is a conjugate acid of N-(2-hydroxyhexacosanoyl)phytosphingosine-1-phospho-(1D-myo-inositol)(1-) . It is also related to or classified as inositol phosphoceramide  .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O)O</smiles> is a doubly-charged nucleotide-sugar oxoanion obtained via deprotonation of the diphosphate OH groups of UDP-N-acetyl-L-fucosamine; major species at pH 7.3. It is a conjugate base of an UDP-N-acetyl-beta-L-fucosamine.


The molecule <smiles>CC1=CC(=O)C2=C(C(=C(C3=C2C1=C(C=C3O)O)O)OC)O</smiles> is an organic tricyclic compound that is 1H-phenalen-1-one which is substituted by hydroxy groups at positions 3,4,7, and 9, by a methoxy group at position 2, and by a methyl group at position 6. It is a collagenase inhibitor produced by Aspergillus niger. It has a role as an EC 3.4.24.3 (microbial collagenase) inhibitor and an Aspergillus metabolite. It is an organic tricyclic compound, an enone and a member of phenols. It derives from a hydride of a phenalene.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC)C=3O/C(/C(=O)C3C=C2)=C\C4=CC(O)=C(O)C=C4)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC)C=3O/C(/C(=O)C3C=C2)=C\C4=CC(O)=C(O)C=C4)CO</smiles> is Leptosin. It is also related to or classified as glycoside  . It is also related to or classified as aurones  .


The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)CC5=CN=CC=C5</smiles> <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)CC5=CN=CC=C5</smiles> is (6R,7R,8S)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>COc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O</smiles> <smiles>COc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O</smiles> is A member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone which is substituted by an additional hydroxy group at position 5 and a methoxy group at position 4'. A phytoestrogen, it has putative benefits in dietary cancer prophylaxis. It has the role of antineoplastic agent . It has the role of tyrosine kinase inhibitor . It has the role of EC 3.5.1.99 (fatty acid amide hydrolase) inhibitor . It has the role of plant metabolite . It has the role of phytoestrogen . It is a conjugate acid of biochanin A(1-) . It is also related to or classified as 4'-methoxyisoflavones  . It is also related to or classified as 7-hydroxyisoflavones  .


The molecule <smiles>CCCCCCCCCCC[C@@H](C[C@H]1[C@@H](C(=O)O1)CCCCCC)OC(=O)[C@H](CC(C)C)NC=O</smiles> is a carboxylic ester resulting from the formal condensation of the carboxy group of N-formyl-L-leucine with the hydroxy group of (3S,4S)-3-hexyl-4-[(2S)-2-hydroxytridecyl]oxetan-2-one. A pancreatic lipase inhibitor, it is used as an anti-obesity drug. It has a role as an EC 3.1.1.3 (triacylglycerol lipase) inhibitor, a bacterial metabolite, an EC 2.3.1.85 (fatty acid synthase) inhibitor and an anti-obesity agent. It is a beta-lactone, a L-leucine derivative, a member of formamides and a carboxylic ester.


The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)[C@H](O)C[C@@]21[H]</smiles> <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)[C@H](O)C[C@@]21[H]</smiles> is 16alpha-hydroxyandrost-4-ene-3,17-dione. It has the role of mouse metabolite . It is also related to or classified as 16alpha-hydroxy steroid  . It is also related to or classified as 17-oxo steroid  . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as 3-oxo steroid  . It is also related to or classified as androstanoid .


The molecule <smiles>O1C(O)[C@H](OC(/C=C/C)=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-]</smiles> <smiles>O1C(O)[C@H](OC(/C=C/C)=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-]</smiles> is major microspecies at pH 7.3. Its functional parent is crotonate . Its functional parent is ADP-D-ribose(2-) . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@H]1C\C=C/CCCC([O-])=O</smiles> <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@H]1C\C=C/CCCC([O-])=O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of 8-epi-prostaglandin F2alpha, obtained by deprotonation of the carboxy group. Major structure at pH 7.3. It is also related to or classified as prostaglandin carboxylic acid anion .


The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)COC</smiles> <smiles>CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)COC</smiles> is (6R,7S,8S)-8-(hydroxymethyl)-4-(2-methoxy-1-oxoethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CCCC(C)(C)O</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CCCC(C)(C)O</smiles> is A hydroxycalciol that is calcidiol in which the pro-S hydrogen of calcidiol is replaced by a hydroxy group. It is the active form of vitamin D3, produced fom calciol via hydoxylation in the liver to form calcidiol, which is subsequently oxidised in the kidney to give calcitriol. It has the role of hormone . It has the role of metabolite . It has the role of antineoplastic agent . It has the role of calcium channel agonist . It has the role of calcium channel modulator . It has the role of bone density conservation agent . It has the role of nutraceutical . It has the role of antipsoriatic . It has the role of immunomodulator . It has the role of mouse metabolite . It has the role of human metabolite .  It is also related to or classified as hydroxycalciol  . It is also related to or classified as triol , D3 vitamins .


The molecule <smiles>C1=CC=C2C(=C1)C(=C[NH+]2)C[C@H](C(=O)O)N</smiles> is a tryptophanyl radical cation. It derives from a D-tryptophan. It is a conjugate acid of a D-tryptophanyl radical. It is an enantiomer of a L-tryptophanyl radical cation.


The molecule <smiles>[C@@H](CC[Se+](C)C)(C(O)=O)N</smiles> <smiles>[C@@H](CC[Se+](C)C)(C(O)=O)N</smiles> is A Se-methylselenomethionine that has D-configuration. It is also related to or classified as Se-methylselenomethionine  . It is also related to or classified as D-alpha-amino acid  .


The molecule <smiles>C(CCCCCCCC(C(=O)O)O)CC</smiles> <smiles>C(CCCCCCCC(C(=O)O)O)CC</smiles> is A monohydroxy fatty acid with a lauric acid core substituted at position 2 by a hydroxy group, which confers chirality; a component of cellular lipids in Pseudomonas strains. Its functional parent is dodecanoic acid . It is a conjugate acid of 2-hydroxydodecanoate . It is also related to or classified as 2-hydroxy fatty acid  . It is also related to or classified as 2-hydroxy monocarboxylic acid .


The molecule <smiles>[Ni+2]</smiles> is a nickel cation in which the nickel carries a double positive charge. It has a role as a cofactor. It is a divalent metal cation, a metal cation allergen, a nickel cation and a monoatomic dication.


The molecule <smiles>[S]C#N</smiles> <smiles>[S]C#N</smiles> is nitridosulfidocarbon(.). Its functional parent is thiocyanic acid . It is also related to or classified as organic radical .


The molecule <smiles>C1(NC([C@H](CC1)N)=O)=O</smiles> <smiles>C1(NC([C@H](CC1)N)=O)=O</smiles> is A dicarboximide that is piperidine-2,6-dione substituted at position 3S by an amino group; major microspecies at pH 7.3. It is also related to or classified as pyroglutamine  .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C3C(OC(=O)C=C3)=CC(OC)=C2OC)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C3C(OC(=O)C=C3)=CC(OC)=C2OC)CO</smiles> is Tomenin.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>O=C1C=2C=CC=NC2N=C(N1C3=CC=C(OCC)C=C3)C(N(C(=O)CC4=CC=C(F)C(=C4)C(F)(F)F)CC=5C=NC=CC5)C</smiles> <smiles>O=C1C=2C=CC=NC2N=C(N1C3=CC=C(OCC)C=C3)C(N(C(=O)CC4=CC=C(F)C(=C4)C(F)(F)F)CC=5C=NC=CC5)C</smiles> is nBI-74330 is a potent antagonist for CXCR3, and exhibits potent inhibition of (125I)CXCL10 and (125I)CXCL11 specific binding with Ki of 1.5 and 3.2 nM, respectively. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCCCCCCCCCCCCCCC(O)C(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCC(O)C(O)=O</smiles> is A long-chain fatty acid that is arachidic (icosanoic) acid substituted at position 2 by a hydroxy group. Its functional parent is icosanoic acid . It is a conjugate acid of 2-hydroxyarachidate . It is also related to or classified as 2-hydroxy fatty acid  . It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)OCCCC(=O)NCCNC(=O)CCC(=O)NCCOCCOCCN</smiles> is an iminium ion consisting of malachite green cation, substituted at the para position of the otherwise unsubstituted phenyl group with a diethylene glycol diamine linker, the terminal amino group of which may form part of a fluorogen activating protein (FAP). It has a role as a fluorogen. It derives from a malachite green cation.


The molecule <smiles>COC1=CC=C(CC(=O)C2=CC=C3OC(C)(C)C=CC3=C2OC)C=C1OC</smiles> <smiles>COC1=CC=C(CC(=O)C2=CC=C3OC(C)(C)C=CC3=C2OC)C=C1OC</smiles> is A chromene that is 2,2-dimethyl-2H-chromene substituted by methoxy and (3,4-dimethoxyphenyl)acetyl groups at positions 5 and 6, respectively. It is a Hsp90 inhibitor that exhibits antineoplastic activity. It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It has the role of Hsp90 inhibitor . It has the role of apoptosis inducer . It is also related to or classified as chromenes , dimethoxybenzene , aromatic ketone , aromatic ether .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]5NC(C)=O)O[C@@H]4CO)[C@@H]3O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]5NC(C)=O)O[C@@H]4CO)[C@@H]3O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino hexasaccharide comprising a (2->3), (1->4), (1->3), (1->4), (1->3) sequence of alpha-N-acetylneuramine, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine and (at the reducing end) N-acetyl-alpha-D-galactosamine. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino hexasaccharide .


The molecule <smiles>C/C=C/C(=O)O</smiles> is a but-2-enoic acid with a trans- double bond at C-2. It has been isolated from Daucus carota. It has a role as a plant metabolite. It is a conjugate acid of a crotonate.


The molecule <smiles>BrC1=C(OC)C(O)=C(O)C=C1C</smiles> <smiles>BrC1=C(OC)C(O)=C(O)C=C1C</smiles> is Alcalinaphenol D. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CCCCCCCCCCCCCCCC(O)C(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCC(O)C(O)=O</smiles> is A 2-hydroxy fatty acid that is heptadecanoic acid (margaric acid) substituted by a hydroxy group at position 2. Its functional parent is heptadecanoic acid . It is also related to or classified as 2-hydroxy fatty acid  .


The molecule <smiles>COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC</smiles> is a tetramethoxyflavone that is myricetin in which the hydroxy groups at positions 3, 3', 4' and 5' are replaced by methoxy groups. It is isolated from Bridelia ferruginea, a subtropical medicinal plant widely used in traditional African medicine. It has a role as a plant metabolite. It is a tetramethoxyflavone, a dihydroxyflavone and a member of 3'-methoxyflavones. It derives from a myricetin.


The molecule <smiles>[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H]</smiles> <smiles>[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H]</smiles> is A steroid ester resulting from the formal condensation of the carboxy group of acetic acid with the 17-hydroxy group of cyproterone. It is an antiandrogenic drug which has recently been recognized to promote the occurrence and growth of intracranial meningiomas. It has the role of geroprotector . It has the role of androgen antagonist . It has the role of progestin . Its functional parent is cyproterone .  It is also related to or classified as acetate ester  .  It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as 20-oxo steroid , steroid ester , chlorinated steroid .


The molecule <smiles>[Na+].[Na+].[Ca++].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O</smiles> <smiles>[Na+].[Na+].[Ca++].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O</smiles> is an organic calcium salt of EDTA diisodium. It is a chelating agent that is used for the treatment of lead poisoning. It has the role of geroprotector . It has the role of chelator . It has the role of antidote . It is also related to or classified as organic calcium salt .


The molecule <smiles>C1[C@@H]2[C@@H]([C@@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N</smiles> <smiles>C1[C@@H]2[C@@H]([C@@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N</smiles> is 4-[4-[(6S,7S,8R)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>CC1=C(CCC(O)=O)\C(/N=C1/C=C1NC(=O)C(C=C)=C/1C)=C\c1[nH]c(\C=C2NC(=O)C(C)=C/2C=C)c(C)c1CCC(O)=O</smiles> <smiles>CC1=C(CCC(O)=O)\C(/N=C1/C=C1NC(=O)C(C=C)=C/1C)=C\c1[nH]c(\C=C2NC(=O)C(C)=C/2C=C)c(C)c1CCC(O)=O</smiles> is A linear tetrapyrrole produced in the reticuloendothelial system by the first step of heme degradation, catalysed by heme oxygenase. It has the role of mouse metabolite . It has the role of human metabolite . It is a conjugate acid of biliverdin(2-) . It is also related to or classified as bilins .


The molecule <smiles>CC(C)OC(=O)/C=C(/C)\\O</smiles> is an isopropyl ester resulting from the formal condensation of the carboxy group of 3-hydroxybut-2-enoic acid with isopropanol. It derives from a propan-2-ol and a 3-hydroxybut-2-enoic acid.


The molecule <smiles>O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(C(=O)C=C(O3)C3=CC=CC=C3)C(O)=C2O)O[C@@H]([C@H]1O)C(O)=O</smiles> <smiles>O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(C(=O)C=C(O3)C3=CC=CC=C3)C(O)=C2O)O[C@@H]([C@H]1O)C(O)=O</smiles> is the glycosyloxyflavone which is the 7-O-glucuronide of baicalein. It is an active ingredient of Chinese herbal medicine Scutellaria baicalensis. It has the role of antiatherosclerotic agent . It has the role of anticoronaviral agent . It has the role of EC 2.7.7.48 (RNA-directed RNA polymerase) inhibitor . It has the role of ferroptosis inhibitor . It has the role of antioxidant . It has the role of antibacterial agent . It has the role of non-steroidal anti-inflammatory drug . It has the role of antineoplastic agent . It has the role of prodrug . It has the role of neuroprotective agent . It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor . It has the role of plant metabolite . It has the role of cardioprotective agent . Its functional parent is baicalein . It is a conjugate acid of baicalin(1-) .   It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as glucosiduronic acid , dihydroxyflavone , monosaccharide derivative .


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


The molecule <smiles>CN1CC[C@H]2CC[C@@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(CCCC1=O)C)OC</smiles> <smiles>CN1CC[C@H]2CC[C@@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(CCCC1=O)C)OC</smiles> is LSM-39811. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC1(C2C(CC1O)C(=COC2OC3OC(C(O)C(O)C3O)COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)=O)C</smiles> <smiles>OC1(C2C(CC1O)C(=COC2OC3OC(C(O)C(O)C3O)COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)=O)C</smiles> is Lippioside I. It is also related to or classified as glycoside  . It is also related to or classified as iridoid monoterpenoid .


The molecule <smiles>P(OC[C@@H](COC(CCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCCC)=O)(=O)(OCCN)O</smiles> <smiles>P(OC[C@@H](COC(CCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCCC)=O)(=O)(OCCN)O</smiles> is A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituents at positions 1 and 2 are specified as pentadecanoyl and octadecanoyl respectively. It has the role of Papio hamadryas metabolite . Its functional parent is octadecanoic acid . Its functional parent is pentadecanoic acid . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine  .


The molecule <smiles>C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(/C=C4\[NH2+][C@@](C)([C@@H]5N=C(\C=C([NH2+]1)\C(CCC([O-])=O)=C2CC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=N3</smiles> <smiles>C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(/C=C4\[NH2+][C@@](C)([C@@H]5N=C(\C=C([NH2+]1)\C(CCC([O-])=O)=C2CC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=N3</smiles> is hexaanion of precorrin-6Y. It is also related to or classified as precorrin carboxylic acid anion .


The molecule <smiles>CC1=C(C=C)\C(NC1=O)=C/c1[nH]c(Cc2[nH]c(\C=C3NC(=O)C(C=C)=C\3C)c(C)c2CCC(O)=O)c(CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)c1C</smiles> <smiles>CC1=C(C=C)\C(NC1=O)=C/c1[nH]c(Cc2[nH]c(\C=C3NC(=O)C(C=C)=C\3C)c(C)c2CCC(O)=O)c(CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)c1C</smiles> is mono(glucosyluronic acid)bilirubin. It is a conjugate acid of mono(glucosyluronic acid)bilirubin(2-) . It is also related to or classified as (glucosyluronic acid)bilirubin .


The molecule <smiles>C1C(=NC2=C(N1)N=C(NC2=O)N)CNC3=CC(=C(C=C3)C(=O)O)[O-]</smiles> is a member of the class of pteroates that is the conjugate base of 2-hydroxy-7,8-dihydropteroic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3. It is a member of pteroates and a hydroxybenzoate. It derives from a 7,8-dihydropteroate.


The molecule <smiles>O[N+]#[C-]</smiles> <smiles>O[N+]#[C-]</smiles> is isofulminic acid. It is a conjugate acid of fulminate . It is also related to or classified as pseudohalogen oxoacid , one-carbon compound .


The molecule <smiles>[H][C@@]12C[C@@H](C)[C@](OC(=O)c3ccco3)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> <smiles>[H][C@@]12C[C@@H](C)[C@](OC(=O)c3ccco3)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is mometasone furoate. It has the role of anti-inflammatory drug . It has the role of anti-allergic agent . Its functional parent is mometasone . It is also related to or classified as 11beta-hydroxy steroid  . It is also related to or classified as organochlorine compound  .    It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as 20-oxo steroid , steroid ester , 2-furoate ester .


The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)CO</smiles> <smiles>CCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)CO</smiles> is A 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1-acyl substituent is specified as dodecanoyl (lauroyl). It has the role of plant metabolite . It has the role of human metabolite . Its functional parent is dodecanoic acid . It is also related to or classified as 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol)  .


The molecule <smiles>CC1=C(C=C)\C(NC1=O)=C/c1[nH]c(Cc2[nH]c(\C=C3NC(=O)C(C=C)=C\3C)c(C)c2CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)c(CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)c1C</smiles> <smiles>CC1=C(C=C)\C(NC1=O)=C/c1[nH]c(Cc2[nH]c(\C=C3NC(=O)C(C=C)=C\3C)c(C)c2CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)c(CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)c1C</smiles> is bis(beta-glucosyluronic acid)bilirubin. It has the role of mouse metabolite . It is a conjugate acid of bis(beta-glucosyluronate)bilirubin . It is also related to or classified as (glucosyluronic acid)bilirubin .


The molecule <smiles>CCN(CC)CCOC(=O)C1=C(C=C(C=C1)N)Cl.Cl</smiles> is the monohydrochloride salt of chloroprocaine. Used as a local anaesthetic, particularly for oral surgery, it has the advantage over lidocaine of constricting blood vessels, so reducing bleeding. It has a role as a local anaesthetic, a peripheral nervous system drug and a central nervous system depressant. It contains a chloroprocaine.


The molecule <smiles>C1CCN2[C@@H](CN(C1)C(=O)CN3CCOCC3)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)Br</smiles> <smiles>C1CCN2[C@@H](CN(C1)C(=O)CN3CCOCC3)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)Br</smiles> is 1-[(8R,9S,10R)-9-(4-bromophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(4-morpholinyl)ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H]1O)[C@@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H]1O)[C@@H](O)CO</smiles> is A branched amino octasaccharide consisting of a linear pentasaccharide comprising N-acetyl-beta-D-galactosamine, beta-D-galactose, two L-glycero-alpha-D-manno-heptose (L-alpha-D-Hep) residues and a 3-deoxy-alpha-D-manno-oct-2-ulose (alpha-Kdo) residue linked in sequence (1->4), (1->3),(1->3) and (1->5), to the L-alpha-D-Hep residue proximal to the reducing end is also linked (1->4) a beta-D-glucose residue, while the galactose residue also carries an N-acetyl-alpha-neuraminic acid residue via a (2->3) linkage and the alpha-Kdo residue also carries a second alpha-Kdo residue linked (2->-4). One of a number of chemoenzymatically synthesised oligosaccharides composed of the inner core oligosaccharide of Campylobacter jejuni extended by various ganglioside mimics. It is also related to or classified as amino octasaccharide .


The molecule <smiles>CC1=C(C=C)\C(NC1=O)=C\C1=C(C)C(CCC(O)=O)=C(CC2=C(CCC(O)=O)C(C)=C(N2)\C=C2/NC(=O)C(C=C)=C2C)N1</smiles> <smiles>CC1=C(C=C)\C(NC1=O)=C\C1=C(C)C(CCC(O)=O)=C(CC2=C(CCC(O)=O)C(C)=C(N2)\C=C2/NC(=O)C(C=C)=C2C)N1</smiles> is A member of the class of  biladienes that is a linear tetrapyrrole with the dipyrrole units being of both exovinyl and endovinyl type. A product of heme degradation, it is produced in the reticuloendothelial system by the reduction of biliverdin and transported to the liver as a complex with serum albumin. It has the role of antioxidant . It has the role of mouse metabolite . It has the role of human metabolite . It is a conjugate acid of bilirubin(2-) . It is also related to or classified as dicarboxylic acid , biladienes .


The molecule <smiles>C1=CC(=CC=C1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O</smiles> is a beta-D-galactopyranoside having a 4-nitrophenyl substituent at the anomeric position. It has a role as an affinity label. It is a beta-D-galactoside and a monosaccharide derivative.


The molecule <smiles>[Mo](S)(=O)=O</smiles> <smiles>[Mo](S)(=O)=O</smiles> is A molybdenum coordination entity consisting of a cntral molybdenum in the +5 oxidation state coordinated to two oxygens and one sulfanyl group. It is also related to or classified as molybdenum coordination entity .


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


The molecule <smiles>[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> <smiles>[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is mometasone. It has the role of anti-inflammatory drug . It has the role of dermatologic drug . It has the role of vasoconstrictor agent . It has the role of anti-allergic agent . Its functional parent is Delta(1)-progesterone . It is also related to or classified as tertiary alpha-hydroxy ketone  .  It is also related to or classified as 11beta-hydroxy steroid  .  It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as 17alpha-hydroxy steroid , 20-oxo steroid , chlorinated steroid .


The molecule <smiles>[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(O)=O</smiles> <smiles>[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(O)=O</smiles> is the L-enantiomer of histidinium(2+). It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of L-histidinium(1+) . It is also related to or classified as histidinium(2+)  .


The molecule <smiles>C[n+]1ccc(cc1)-c1cc[n+](C)cc1</smiles> <smiles>C[n+]1ccc(cc1)-c1cc[n+](C)cc1</smiles> is an organic cation that consists of 4,4'-bipyridine bearing two N-methyl substituents loctated at the 1- and 1'-positions. It has the role of geroprotector . It has the role of herbicide . It is also related to or classified as organic cation .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)OCC=C</smiles> is a 16alpha-hydroxy steroid that is estriol in which the hydroxy group at position 3 is replaced by an allyloxy group. It is a 16alpha-hydroxy steroid and a 17beta-hydroxy steroid. It derives from an estriol. It derives from a hydride of an estrane.


The molecule <smiles>[H][C@@]12CCCC(C)(C)C1CC[C@]1([H])[C@@]2(C)CC[C@]2(C)[C@]([H])(CC[C@@]12C)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]12CCCC(C)(C)C1CC[C@]1([H])[C@@]2(C)CC[C@]2(C)[C@]([H])(CC[C@@]12C)[C@H](C)CCCC(C)C</smiles> is A triterpene that is an isomer of lanostane obtained by migration of the methyl group from 10 to the 9beta position. It is also related to or classified as triterpene  .


The molecule <smiles>C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCC/C=C\\CCCCCCCC(=O)O</smiles> is an O-acylcarnitine having (5Z)-13-carboxytridec-5-enoyl as the acyl substituent. It has a role as a metabolite. It is a carboxylic ester, an ammonium betaine and an O-(carboxytridecenoyl)carnitine. It derives from a carnitine.


The molecule <smiles>O=C(N)C1(C2=C(C(=NN2CC3=CC=C(F)C=C3)C(=O)NC=4C=C(C(OC)=C(C4)C)C)CN(C(=O)C5=CC=CN5)C1)C</smiles> <smiles>O=C(N)C1(C2=C(C(=NN2CC3=CC=C(F)C=C3)C(=O)NC=4C=C(C(OC)=C(C4)C)C)CN(C(=O)C5=CC=CN5)C1)C</smiles> is gSK864 is an isocitrate dehydrogenase 1 (IDH1) mutant inhibitor; inhibits IDH1 mutants R132C, R132H, and R132G with IC50 values of 8.8, 15.2 and 16.6 nM. It is also related to or classified as organic molecular entity .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(C(O)=C3C(OC=C(C3=O)C4=C(O)C=C(O)C=C4)=C2)CC=C(C)C)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(C(O)=C3C(OC=C(C3=O)C4=C(O)C=C(O)C=C4)=C2)CC=C(C)C)CO</smiles> is Luteone 7-glucoside. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1OC(=O)\C=C\C1=CC=C(O)C=C1)C(O)=O</smiles> <smiles>O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1OC(=O)\C=C\C1=CC=C(O)C=C1)C(O)=O</smiles> is A 4-p-coumaroylquinic acid in which the double bond adopts a trans-configuration. It has the role of plant metabolite . It is also related to or classified as 4-p-coumaroylquinic acid  .


The molecule <smiles>[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC=C4[C@@]([H])(CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C)[C@H](C)CCC=C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC=C4[C@@]([H])(CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C)[C@H](C)CCC=C(C)C</smiles> is A tetracyclic triterpenoid that is 4,9-cyclo-9,10-secocholesta-5,24-diene substituted by methyl groups at the 9beta, 10, and 14 positions, and by a hydroxy group at position 1. It is also related to or classified as tetracyclic triterpenoid .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)O)CO)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is a linear trisaccharide comprised of mannose, rhamnose and galactose residues linked alpha(1->4) and alpha(1->3), respectively, with alpha configuration at the anomeric centre of the galactose residue.


The molecule <smiles>[H+].CS([O-])(=O)=O.CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN</smiles> <smiles>[H+].CS([O-])(=O)=O.CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN</smiles> is A methanesulfonate salt obtained by reaction of desferrioxamine B with one molar equivalent of methanesulfonic acid. It is an iron-chelating medicine used to remove excess iron from the body. It binds to iron in the blood, which is then passed out in the urine. It has the role of ferroptosis inhibitor . It has the role of iron chelator . It has the role of antidote . It is also related to or classified as methanesulfonate salt .


The molecule <smiles>[H]C(=CC(=O)O[C@H]1[C@H](O)C[C@@](O)(C[C@H]1O)C(O)=O)C1=CC=C(O)C=C1</smiles> <smiles>[H]C(=CC(=O)O[C@H]1[C@H](O)C[C@@](O)(C[C@H]1O)C(O)=O)C1=CC=C(O)C=C1</smiles> is A cinnamate ester obtained by formal condensation of the carboxy group of 4-coumaric acid with the 4-hydroxy group of (-)-quinic acid. It has the role of plant metabolite . Its functional parent is (-)-quinic acid . Its functional parent is 4-coumaric acid . It is also related to or classified as cinnamate ester , cyclitol carboxylic acid .


The molecule <smiles>CN1CC[C@H]2CC[C@@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(CCCC1=O)C)OC</smiles> <smiles>CN1CC[C@H]2CC[C@@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(CCCC1=O)C)OC</smiles> is LSM-39790. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1(C)CN2C(CC(O)=O)=C(C(=C2C1)C1=CC=CC=C1)C1=CC=C(Cl)C=C1</smiles> <smiles>CC1(C)CN2C(CC(O)=O)=C(C(=C2C1)C1=CC=CC=C1)C1=CC=C(Cl)C=C1</smiles> is A member of the class of pyrrolizines that is 2,3-dihydro-1H-pyrrolizine substituted by methyl, methyl, carboxymethyl, 4-chlorophenyl, and phenyl groups at positions 2, 2, 5, 6, and 7, respectively. It is a dual inhibitor of cyclooxygenase isoforms and 5-lipoxygenase and is under development for treatment of osteoarthritis. It has the role of non-steroidal anti-inflammatory drug . It has the role of analgesic . It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor . It has the role of antineoplastic agent . It has the role of anticonvulsant . It has the role of neuroprotective agent . It has the role of EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor . It is also related to or classified as monocarboxylic acid , pyrrolizines , monochlorobenzenes .


The molecule <smiles>[O-][N+](=O)[N+]([O-])=O</smiles> <smiles>[O-][N+](=O)[N+]([O-])=O</smiles> is dinitrogen tetraoxide. It has the role of oxidising agent . It is also related to or classified as nitrogen oxide .


The molecule <smiles>N=1OC(=C(C=2C=CC3=C(N=C(N3CCN4CCOCC4)CCC5=CC=C(OCCCN(C)C)C=C5)C2)C1C)C</smiles> <smiles>N=1OC(=C(C=2C=CC3=C(N=C(N3CCN4CCOCC4)CCC5=CC=C(OCCCN(C)C)C=C5)C2)C1C)C</smiles> is iSOX DUAL is a dual CBP/p300 and BRD4 bromodomain inhibitor (IC50 values are 0.65 and 1.5 uM for CBP and BRD4 respectively). Downregulates IL-6, IL-1b and IFN-b in macrophages. It is also related to or classified as organic molecular entity .


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


The molecule <smiles>C[C@H](C1=C(C=C(C=C1)Cl)Cl)NC(=O)C(C#N)C(C)(C)C</smiles> is a diastereoisomeric mixture comprising equimolar amounts of (1R,2S)- and (1R,2R)-diclocymet. A fungicide used for the control of rice blast in paddy fields. It also shows some activity against paddy field insect pests including rice water weevil and rice-stem borer. Diclocymet is moderately toxic to fish. It has a role as a xenobiotic, an insecticide, a melanin synthesis inhibitor and an antifungal agrochemical. It is a diastereoisomeric mixture and an amide fungicide. It contains a (1R,2S)-diclocymet and a (1R,2R)-diclocymet.


The molecule <smiles>CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=[NH+]CC)C=C3O2)C)CCC(=O)O</smiles> is the cationic form of a fluorescent dye derived from a 3,6-bis(ethylamino)xanthene. It has a role as a fluorochrome. It is a xanthene dye and a monocarboxylic acid.


The molecule <smiles>C[NH+]1CCC[C@H]1c1cccnc1</smiles> <smiles>C[NH+]1CCC[C@H]1c1cccnc1</smiles> is the conjugate acid of (S)-nicotine arising from selective protonation of the tertiary amino group; major species at pH 7.3. It has the role of plant metabolite . It is a conjugate acid of (S)-nicotine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CC(=O)C1=C(C)OC(C)=C1</smiles> <smiles>CC(=O)C1=C(C)OC(C)=C1</smiles> is A member of the class of furans that is furan substituted by methyl, acetyl and methyl groups at positions 2, 3 and 5, respectively. It has the role of mutagen . It has the role of flavouring agent . It has the role of plant metabolite . It is also related to or classified as furans , methyl ketone , aromatic ketone .


The molecule <smiles>C12=C(NC(=O)N1)N=C(NC2=O)N</smiles> is an oxopurine that is guanine in which the hydrogen at position 8 is replaced by an oxo group and in which the nitrogens at positions 7 and 9 each bear a hydrogen. It derives from a guanine.


The molecule <smiles>Cc1cccc(Nc2cc(Cl)nc(SCC(O)=O)n2)c1C</smiles> <smiles>Cc1cccc(Nc2cc(Cl)nc(SCC(O)=O)n2)c1C</smiles> is pirinixic acid. Its functional parent is acetic acid .  It is also related to or classified as organochlorine compound  . It is also related to or classified as aryl sulfide , pyrimidines .


The molecule <smiles>[H][C@@]12CC=C(C)[C@H](CO)[C@@]1(C)CCCC2(C)C</smiles> <smiles>[H][C@@]12CC=C(C)[C@H](CO)[C@@]1(C)CCCC2(C)C</smiles> is A sesquiterpenoid primary alcohol, being methanol in which one of the methyl hydrogens is substituted by a 2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl group. It is also related to or classified as homoallylic alcohol  .  It is also related to or classified as primary alcohol  . It is also related to or classified as octahydronaphthalenes , sesquiterpenoid .


The molecule <smiles>C1=C(NC=N1)CCNC(=O)CC[C@@H](C(=O)O)N</smiles> is histamine having a gamma-L-glutamyl group attached to the side-chain nitrogen. It derives from a histamine. It is a tautomer of a N(alpha)-gamma-L-glutamylhistamine zwitterion.


The molecule <smiles>[O]SO</smiles> <smiles>[O]SO</smiles> is hydroxidooxidosulfur(.). It is a conjugate acid of dioxidosulfate(.1-) . It is also related to or classified as sulfur oxoacid , inorganic radical .


The molecule <smiles>ClCC(O)C(O)C#CC#CCC1OC1CCCCCCC</smiles> <smiles>ClCC(O)C(O)C#CC#CCC1OC1CCCCCCC</smiles> is Chloropanaxydiol. It is also related to or classified as alcohol  . It is also related to or classified as organochlorine compound  .


The molecule <smiles>C[N+](C)(C)CC(O)O</smiles> <smiles>C[N+](C)(C)CC(O)O</smiles> is A quaternary ammonium ion that is the hydrate of betaine aldehyde. It is also related to or classified as quaternary ammonium ion  . It is also related to or classified as aldehyde hydrate  .


The molecule <smiles>CC(C)C(C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyisovaleric acid. It is a 2-hydroxy-3-methylacyl-CoA, a hydroxy fatty acyl-CoA and a short-chain fatty acyl-CoA. It derives from a 2-hydroxy-3-methylbutyric acid. It is a conjugate acid of a 2-hydroxyisovaleryl-CoA(4-).


The molecule <smiles>N[C@H](CC1=CC=C(CP(O)(O)=O)C=C1)C(O)=O</smiles> <smiles>N[C@H](CC1=CC=C(CP(O)(O)=O)C=C1)C(O)=O</smiles> is A 4-(phosphonomethyl)phenylalanine that has D-configuration. It is also related to or classified as 4-(phosphonomethyl)phenylalanine  . It is also related to or classified as D-phenylalanine derivative .


The molecule <smiles>CN1CCC[C@@H]1c1cccnc1</smiles> <smiles>CN1CCC[C@@H]1c1cccnc1</smiles> is A 3-(1-methylpyrrolidin-2-yl)pyridine in which the chiral centre has R-configuration. It is also related to or classified as 3-(1-methylpyrrolidin-2-yl)pyridine  .


The molecule <smiles>[I-].C[n+]1ccccc1\C=N\O</smiles> <smiles>[I-].C[n+]1ccccc1\C=N\O</smiles> is an organic iodide salt that has pralidoxime as the cation. It has the role of cholinergic drug . It has the role of cholinesterase reactivator . It is also related to or classified as pyridinium salt , organic iodide salt .


The molecule <smiles>CC(C)C(O)C(O)=O</smiles> <smiles>CC(C)C(O)C(O)=O</smiles> is A valine derivative that is valine in which the amino group has been replaced by a hydroxy group. It has the role of human metabolite . Its functional parent is isovaleric acid . It is a conjugate acid of 2-hydroxy-3-methylbutyrate . It is also related to or classified as 2-hydroxy monocarboxylic acid .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O</smiles> is a branched amino oligosaccharide (octadecasaccharide) consisting of a linear trisaccharide unit of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-beta-D-glucosamine residues, connected by (1->3) linkages, to the beta-D-mannose residue of which are linked (1->3) and (1->6) alpha-D-mannose residues, the one at O-2 being substituted at O-2 by a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl tetrasaccharide unit and the one at O-6 being substituted also at both O-2 and O-6 by beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl tetrasaccharide units, while to the N-acetyl-D-glucosamine residue at the reducing end is linked (1->6) an alpha-L-fucose residue. It is an amino oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>[H]C#[N+][O-]</smiles> <smiles>[H]C#[N+][O-]</smiles> is A nitrile oxide resulting from the oxidation of hydrogen cyanide. It is a conjugate acid of fulminate . It is also related to or classified as hydracid  . It is also related to or classified as nitrile oxide  . It is also related to or classified as one-carbon compound .


The molecule <smiles>C1[C@H]2[C@@H]([C@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)Br</smiles> <smiles>C1[C@H]2[C@@H]([C@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)Br</smiles> is (6R,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>COC1=CC=C(C=C1OC)[C@H](C)C(=O)C1=CC=C2OC(C)(C)C=CC2=C1OC</smiles> <smiles>COC1=CC=C(C=C1OC)[C@H](C)C(=O)C1=CC=C2OC(C)(C)C=CC2=C1OC</smiles> is A chromene that is 2,2-dimethyl-2H-chromene substituted by methoxy and (2S)-2-(3,4-dimethoxyphenyl)propanoyl groups at positions 5 and 6, respectively. It is a Hsp90 inhibitor that prevents hypoxia-mediated retinal neovascularization and could potentially be used as a treatment for diabetic retinopathy. It has the role of Hsp90 inhibitor . It is also related to or classified as chromenes , dimethoxybenzene , aromatic ketone , aromatic ether .


The molecule <smiles>CN1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1</smiles> is an organic heterotricyclic compound that is 4,9-dihydro-10H-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one which is substituted at position 4 by a 1-methylpiperidin-4-ylidene group. A blocker of histamine H1 receptors with a stabilising action on mast cells, it is used (usually as its hydrogen fumarate salt) for the treatment of asthma, where it may take several weeks to exert its full effect. It has a role as a H1-receptor antagonist and an anti-asthmatic drug. It is an organosulfur heterocyclic compound, an organic heterotricyclic compound, a cyclic ketone, a member of piperidines, an olefinic compound and a tertiary amino compound. It is a conjugate base of a ketotifen(1+).


The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])COP([O-])(=O)OCC[N+](C)(C)C</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])COP([O-])(=O)OCC[N+](C)(C)C</smiles> is an ammonium ion that is the conjugate acid of sphingosylphosphocholine, obtained by protonation of the amino group. Major species at pH 7.3. It is a conjugate acid of sphingosine-1-phosphocholine . It is also related to or classified as sphingoid-1-phosphocholine(1+)  . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate in which the phosphatidyl acyl groups at postions 1 and 2 are specified as heptadecanoyl and myristoyl respectively. It is a 1,2-diacyl-sn-glycerol 3-phosphate and a tetradecanoate ester. It derives from a heptadecanoic acid. It is a conjugate acid of a 1-heptadecanoyl-2-myristoyl-sn-glycero-3-phosphate(2-).


The molecule <smiles>[H]C(=O)C[N+](C)(C)C</smiles> <smiles>[H]C(=O)C[N+](C)(C)C</smiles> is A quaternary ammonium ion that is nitrogen substituted by three methyl groups and a 2-oxoethyl group. It is an intermediate in the metabolism of amino acids like glycine, serine and threonine. It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of Aspergillus metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as quaternary ammonium ion  .


The molecule <smiles>C(=C(/C=C(/C(=O)O)\\O)\\C(=O)O)\\C(=O)O</smiles> is a tricarboxylic acid that is buta-1,3-diene-1,2,4-tricarboxylic acid substituted by a hydroxy group at position 4. It is a tricarboxylic acid, a hydroxy carboxylic acid and an enol. It is a conjugate acid of a 4-carboxylato-2-hydroxyhexa-2,4-dienedioate(3-).


The molecule <smiles>[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)[C@H](O)C[C@@]21[H]</smiles> <smiles>[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)[C@H](O)C[C@@]21[H]</smiles> is 16alpha-hydroxydehydroepiandrosterone. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as 16alpha-hydroxy steroid  . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as 17-oxo steroid  . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as androstanoid .


The molecule <smiles>O=C(NN)C1=CC=C(N)C=C1</smiles> <smiles>O=C(NN)C1=CC=C(N)C=C1</smiles> is 4-aminobenzohydrazide. It has the role of EC 1.11.2.2 (myeloperoxidase) inhibitor . It is also related to or classified as aminobenzoic acid .


The molecule <smiles>C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=CC=C3.Br</smiles> <smiles>C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=CC=C3.Br</smiles> is sKF-81297 is a dopamine D1-like receptor agonist. It is also related to or classified as organic molecular entity .


The molecule <smiles>[Na+].[Na+].[O-]C(=O)C[NH+](CC[NH+](CC([O-])=O)CC([O-])=O)CC([O-])=O</smiles> <smiles>[Na+].[Na+].[O-]C(=O)C[NH+](CC[NH+](CC([O-])=O)CC([O-])=O)CC([O-])=O</smiles> is an organic sodium salt that is the anhydrous form of the disodium salt of ethylenediaminetetraacetic acid (EDTA). It has the role of chelator . It is also related to or classified as organic sodium salt .


The molecule <smiles>C[N+](C)(C)CC([O-])=O</smiles> <smiles>C[N+](C)(C)CC([O-])=O</smiles> is the amino acid betaine derived from glycine. It has the role of fundamental metabolite . It is also related to or classified as amino-acid betaine , glycine derivative .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H](CO)O)O</smiles> is a 1-acyl-sn-glycero 3-phospho-(1'-sn-glycerol)(1-) in which the acyl group is specified as 9Z-octadecenoyl; major species at pH 7.3. It is a conjugate base of a 1-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol).


The molecule <smiles>O(C(=O)C(C)(C)C(=O)C)C</smiles> <smiles>O(C(=O)C(C)(C)C(=O)C)C</smiles> is Butanoic acid, 2,2-dimethyl-3-oxo-, methyl ester. It is also related to or classified as oxo carboxylic acid .


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


The molecule <smiles>C1CC([C@]2([C@](C1)(C3=C(CC2)C=C(C(=C3O)O)C(C)C)C(=O)O)[H])(C)C</smiles> <smiles>C1CC([C@]2([C@](C1)(C3=C(CC2)C=C(C(=C3O)O)C(C)C)C(=O)O)[H])(C)C</smiles> is an abietane diterpenoid that is abieta-8,11,13-triene substituted by hydroxy groups at positions 11 and 12 and a carboxy group at position 20. It is isolated from rosemary (Rosmarinus officinalis) and common sage (Salvia officinalis) and exhibits anti-angiogenic, antineoplastic, antioxidant and anti-HIV activity. It has the role of antioxidant . It has the role of antineoplastic agent . It has the role of HIV protease inhibitor . It has the role of angiogenesis modulating agent . It has the role of food preservative . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of plant metabolite . It is a conjugate acid of carnosate .  It is also related to or classified as catechols  . It is also related to or classified as monocarboxylic acid , abietane diterpenoid , carbotricyclic compound .


The molecule <smiles>C[C@@H]1C[C@H]2[C@@H](C[C@H]3[C@H](O2)[C@H]([C@@H]([C@H]4[C@H](O3)[C@H]([C@@H]([C@]5(O4)C[C@@H](CO5)O)C)C)O)C)O[C@H]6C[C@H]([C@](O[C@@H]6C1)(C)CO)O</smiles> is a polycyclic ether comprising a linear sequence of sequence of five trans-fused oxacycles and one spiro-fused tetrahydrofuran ring. It has a role as a hapten.


The molecule <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)CC5=CN=CC=C5</smiles> <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)CC5=CN=CC=C5</smiles> is (6S,7S,8S)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[H]C1=C([H])CCOC2=CC=CC(=C2)C3=NC(=NC=C3)NC4=CC=CC(=C4)CN(C)C1</smiles> <smiles>[H]C1=C([H])CCOC2=CC=CC(=C2)C3=NC(=NC=C3)NC4=CC=CC(=C4)CN(C)C1</smiles> is zotiraciclib (SB1317; TG02) is a novel small molecule potent CDK/JAK2/FLT3 inhibitor, emerged with potent CDK (IC50 against CDKs 1, 2 and 9 = 9, 5 and 3 nM, respectively), FLT3 (IC50 = 19 nM) and JAK2 (IC50 = 19 nM) potency. It is also related to or classified as organic molecular entity .


The molecule <smiles>C([C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)N)OP(OCC[N+](C)(C)C)(=O)O</smiles> <smiles>C([C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)N)OP(OCC[N+](C)(C)C)(=O)O</smiles> is A cationic phosphosphingolipid consisting of sphingosine having a phosphocholine moiety attached to its primary hydroxyl group. Its functional parent is sphingosine . It is a conjugate acid of sphingosine-1-phosphocholine .   It is also related to or classified as quaternary ammonium ion  . It is also related to or classified as phosphosphingolipid , phosphocholines .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=C(C=C2)C=3C(=O)C=4C(OC3)=CC=5OCOC5C4O)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=C(C=C2)C=3C(=O)C=4C(OC3)=CC=5OCOC5C4O)CO</smiles> is Irilone 4'-glucoside. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C)c2cc1O</smiles> <smiles>CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C)c2cc1O</smiles> is an abietane diterpenoid that is abieta-8,11,13-triene substituted by a hydroxy group at positions 12. It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of protective agent . It has the role of plant metabolite . It is also related to or classified as phenols  . It is also related to or classified as abietane diterpenoid , carbotricyclic compound , meroterpenoid .


The molecule <smiles>CC/C=C\\C/C=C\\C=C\\[C@H](CCCCCCCC(=O)O)OO</smiles> is a (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid which has S-configuration at the chiral centre. It is a conjugate acid of a (9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate. It is an enantiomer of a (9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid.


The molecule <smiles>O=C/1N[C@H](C(=O)N(\C1=C/C2=CC=CC=C2)C)CC3=C(O)C=CC=C3</smiles> <smiles>O=C/1N[C@H](C(=O)N(\C1=C/C2=CC=CC=C2)C)CC3=C(O)C=CC=C3</smiles> is (-)-5-hydroxydiphenylalazine A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCC1=CC(=C2C1=CC=CC(=C2)C(C)C)S(=O)(=O)[O-]</smiles> is an arenesulfonate oxoanion obtained by deprotonation of the sulfo group of egualen. It is a conjugate base of an egualen.


The molecule <smiles>C=1(C=CC(=C(C1C)NS(C)(=O)=O)Cl)OCC2=NCCN2</smiles> <smiles>C=1(C=CC(=C(C1C)NS(C)(=O)=O)Cl)OCC2=NCCN2</smiles> is A sulfonamide that is N-phenylmethanesulfonamide which carries a chloro group at position 2, 4,5-dihydro-1H-imidazol-2-ylmethoxy group at position 5, and a methyl group at position 6. Its is a selective alpha-adrenoceptor agonist that is used in the treatment of urinary incontinence. It has the role of alpha-adrenergic agonist .  It is also related to or classified as sulfonamide  . It is also related to or classified as imidazoles , aromatic ether , monochlorobenzenes .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3CC3)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3CC3)[C@H](C)CO</smiles> is N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(4-fluorophenyl)-3-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)[O-])[NH3+])O)O)O</smiles> is a zwitterion resulting from the transfer of a proton from the phosphate group to the amino group of alpha-D-galactosamine 1-phosphate. It is a conjugate acid of an alpha-D-galactosamine 1-phosphate(1-). It is a tautomer of an alpha-D-galactosamine 1-phosphate.


The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C</smiles> <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>C1=CC=C(C=C1)CC(=O)N[C@@H](CCC(=O)N)C(=O)O</smiles> is an a N(2)-phenylacetylglutamine having L-configuration. It has a role as a human metabolite. It is a conjugate acid of a N(2)-phenylacetyl-L-glutaminate.


The molecule <smiles>O1C(C1)COC2=CC=C(CC3=CC=C(OCC4OC4)C=C3)C=C2</smiles> <smiles>O1C(C1)COC2=CC=C(CC3=CC=C(OCC4OC4)C=C3)C=C2</smiles> is an aromatic ether that is bisphenol F where the hydrogens of both hydroxy groups have been replaced by a oxiran-2-ylmethyl group. Its functional parent is bisphenol F . It is also related to or classified as epoxide  . It is also related to or classified as aromatic ether , diarylmethane .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3=CC4=C(C=C3)C=CN4C)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3=CC4=C(C=C3)C=CN4C)[C@@H](C)CO</smiles> is N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,1-dimethyl-6-indolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O)O</smiles> is an optically active tricarboxylic acid that consists of 1,4,7,10-tetraazacyclododecane bearing three carboxymethyl substituents at positions 1, 4 and 7 as well as an (R)-2-hydroxypropyl group at position 10.


The molecule <smiles>CC1=C(/C(=C/C2=C(C(=C(N2)C(=O)C3=C(C(=C(N3)/C=C\\4/C(=C(C(=O)N4)C=C)C)C=C)C)C)CCC(=O)O)/NC1=O)CCC(=O)O</smiles> is a biladiene that is the 15-oxo derivative of beta-bilirubin. It is a member of biladienes and a dicarboxylic acid. It is a conjugate acid of a 15-oxo-beta-bilirubin(2-).


The molecule <smiles>CC1=NC2=C(C=CC=C2NC(=O)C(F)(F)F)C=C1</smiles> <smiles>CC1=NC2=C(C=CC=C2NC(=O)C(F)(F)F)C=C1</smiles> is 2,2,2-trifluoro-N-(2-methyl-8-quinolinyl)acetamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as trifluoroacetamide , quinolines .


The molecule <smiles>CC(C)CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of isotridecanoic acid It is a methyl-branched fatty acyl-CoA and a medium-chain fatty acyl-CoA. It is a conjugate acid of an isotridecanoyl-CoA(4-).


The molecule <smiles>CSCCC(N)C(O)=O</smiles> <smiles>CSCCC(N)C(O)=O</smiles> is A sulfur-containing amino acid that is butyric acid bearing an amino substituent at position 2 and a methylthio substituent at position 4. It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It has the role of Daphnia magna metabolite . It has the role of algal metabolite . Its functional parent is butyric acid . It is a conjugate acid of methioninate .  It is also related to or classified as alpha-amino acid  . It is also related to or classified as sulfur-containing amino acid .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H](CO)[C@H]([C@H](CO)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a glycoside formed by successive (1->3) linkage of galactose, glucose and rhamnose, which is then linked (1->4) to D-ribitol. It has a role as a hapten. It is a glycoside and a tetrasaccharide. It derives from a ribitol.


The molecule <smiles>O=C(N(C(C1=CC(OC)=CC=C1)C(=O)NCC=2OC=CC2)CC=3OC=CC3)CN4N=NC=5C4=CC=CC5</smiles> <smiles>O=C(N(C(C1=CC(OC)=CC=C1)C(=O)NCC=2OC=CC2)CC=3OC=CC3)CN4N=NC=5C4=CC=CC5</smiles> is CID 3206295. It has the role of anticoronaviral agent . 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]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@H](O)C[C@H]1O</smiles> is A glycosylmannose consisting of alpha-D-mannopyranose having an alpha-abequopyranosyl residue attached at the 3-position. It has the role of epitope . It is also related to or classified as glycosylmannose .


The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@H]2CCC4=CC(=O)CC[C@@]43C)O)C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of 9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA.


The molecule <smiles>C1=CC=C2C(=C1)C(=CC=C2)[C@H](N3CCC(CC3)C(NCC4=CC=NC(=C4)OC)=O)C</smiles> <smiles>C1=CC=C2C(=C1)C(=CC=C2)[C@H](N3CCC(CC3)C(NCC4=CC=NC(=C4)OC)=O)C</smiles> is N-[(2-Methoxypyridin-4-yl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide. It has the role of anticoronaviral agent . It is also related to or classified as naphthalenes .


The molecule <smiles>C1=CC(=O)OC2=CC3=C(C=CO3)C(=C21)[O-]</smiles> is a phenolate anion that is the conjugate base of bergaptol, obtained by deprotonation of the phenolic hydroxy substituent. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a bergaptol.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3=CC=NC=C3)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3=CC=NC=C3)[C@@H](C)CO</smiles> is N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>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](NC(=O)C)[C@@H]1O[C@@H]([C@H](O)[C@@H](NC(=O)C)CO)[C@H](O)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](NC(=O)C)[C@@H]1O[C@@H]([C@H](O)[C@@H](NC(=O)C)CO)[C@H](O)CO)CO</smiles> is A glycosyl alditol derivative consisting of D-mannopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and N-acetyl-D-glucosaminitol residues joined in sequence by (1->4) glycosidic bonds. Its functional parent is N-acetyl-D-glucosaminitol .   It is also related to or classified as glycoside  . It is also related to or classified as acetamides , glucosamine oligosaccharide , glycosyl alditol derivative .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)CC3=CC=CC=C3)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)CC3=CC=CC=C3)[C@@H](C)CO</smiles> is N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a lysophosphatidylcholine 18:0 in which the acyl substituent is located at position 1 and is specified as stearoyl. It has a role as a mouse metabolite and an apoptosis inducer. It is a 1-O-acyl-sn-glycero-3-phosphocholine and a lysophosphatidylcholine 18:0. It derives from an octadecanoic acid.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC[C@@H]3[C@H]([C@@H]([C@@H]([C@H](O3)O)O)O)O)CO)O)O)O)O)O)O</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. It derives from an alpha-D-Manp-(1->2)-alpha-D-Manp and an alpha-D-Manp-(1->6)-alpha-D-Manp.


The molecule <smiles>ClCC(=O)N1N=C(CC1C2=CC=C(C=C2)C)C=3SC=CC3</smiles> <smiles>ClCC(=O)N1N=C(CC1C2=CC=C(C=C2)C)C=3SC=CC3</smiles> is 2-Chloro-1-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone. It has the role of anticoronaviral agent . It is also related to or classified as toluenes .


The molecule <smiles>CCN(CC)C1=NC(=CC2=CC=C(C=C2)OC)C(=O)N1C3=CC=CC=C3</smiles> <smiles>CCN(CC)C1=NC(=CC2=CC=C(C=C2)OC)C(=O)N1C3=CC=CC=C3</smiles> is LSM-17131. 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]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCCO4)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCCO4)[C@H](C)CO</smiles> is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-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>CCC(C(C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O)O</smiles> is a DiHETE consisting of arachidonic acid having the two hydroxy substituents located at position 17 and 18. It has a role as a human blood serum metabolite and a human xenobiotic metabolite. It derives from an arachidonic acid.


The molecule <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)OC[C@@H]1C)C)OC)C</smiles> is 3-fluoro-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C[C@@H]2[C@](CC[C@H]3[C@]2(CC[C@@H](C3(C)C)OC(=O)C)C=O)([C@]4([C@@]1(C(=C(C4=O)C)O)C)C(=O)OC)C</smiles> is a 19-oxo steroid that is that is andrastin B in which the hydroxy group at position 19 has been oxidised to give the corresponding aldehyde. A farnesyltransferase inhibitor produced by Penicillium roqueforti, a filamentous fungus involved in the ripening of several kinds of blue cheeses. It has a role as an EC 2.5.1.58 (protein farnesyltransferase) inhibitor and a Penicillium metabolite. It is an acetate ester, a 5beta steroid, a 19-oxo steroid, a 15-hydroxy steroid, an enol, a 17-oxo steroid, a meroterpenoid, a methyl ester and a steroid aldehyde. It derives from an andrastin B. It is a conjugate acid of an andrastin A(1-).


The molecule <smiles>[H]C(=C([H])c1cc[n+](C)cc1)c1ccc(cc1)N(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC</smiles> <smiles>[H]C(=C([H])c1cc[n+](C)cc1)c1ccc(cc1)N(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC</smiles> is A pyridinium cation with a methyl substituent at the 1-position and a 4-(dihexadecylamino)styryl substituent at the 4-position. It has the role of fluorochrome . It is also related to or classified as tertiary amine  . It is also related to or classified as pyridinium ion .


The molecule <smiles>C(CCCC(O)=O)CCCCCCCCCCCC#C</smiles> <smiles>C(CCCC(O)=O)CCCCCCCCCCCC#C</smiles> is an acetylenic fatty acid that is octadecanoi acid (stearic acid) which has been doubly dehydrogenated at positions 17 and 18 to give the corresponding alkynoic acid. It has the role of EC 1.14.14.94 (leukotriene-B4 20-monooxygenase) inhibitor . It has the role of EC 1.14.15.3 (alkane 1-monooxygenase) inhibitor . It has the role of P450 inhibitor . It is also related to or classified as long-chain fatty acid  .   It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as acetylenic fatty acid , monounsaturated fatty acid .


The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)CCCN2C=C(CO1)N=N2)[C@@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)CCCN2C=C(CO1)N=N2)[C@@H](C)CO)C</smiles> is (8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(propyl)amino]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>CC(C)[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is a peptide anion that is the conjugate base of gamma-Glu-Val, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a gamma-Glu-Val.


The molecule <smiles>[H][C@@]12C[C@@]3([H])C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@]3([H])[C@@H](O)[C@H](O)[C@]4(OC[C@@]13[C@@]4([H])[C@@H](OC(=O)CC(C)C)C(=O)O2)C(=O)OC</smiles> <smiles>[H][C@@]12C[C@@]3([H])C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@]3([H])[C@@H](O)[C@H](O)[C@]4(OC[C@@]13[C@@]4([H])[C@@H](OC(=O)CC(C)C)C(=O)O2)C(=O)OC</smiles> is A quassinoid consisting of a heteropentacyclic skeleton containing a delta-lactone moiety which is substituted at the alpha-carbon by a 3-methylbutanoyloxy group. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as delta-lactone  . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as methyl ester  .    It is also related to or classified as enone  . It is also related to or classified as enoate ester  . It is also related to or classified as triol , cyclic ether , organic heteropentacyclic compound , quassinoid .


The molecule <smiles>C1C(CN(C1=O)CCC2=CC=CC=C2)C(=O)O</smiles> <smiles>C1C(CN(C1=O)CCC2=CC=CC=C2)C(=O)O</smiles> is 5-oxo-1-(2-phenylethyl)-3-pyrrolidinecarboxylic acid.  It is also related to or classified as carboxylic acid  . It is also related to or classified as pyrrolidinecarboxylic acid .


The molecule <smiles>CC1=CC[C@@H](C=C1)[C@@H](C)CCC=C(C)C</smiles> is 2-Methylcyclohexa-1,3-diene in which a hydrogen at the 5 position is substituted (R configuration) by a 6-methyl-hept-5-en-2-yl group (S configuration). It is a sesquiterpene found in the dried rhizomes of Indonesian ginger, Zingiber officinale. It is a sesquiterpene and a cyclohexadiene. It is an enantiomer of an ent-zingiberene.


The molecule <smiles>N1=C2C(C=C(C=C2)C3=CN=CC=C3)=C4C(=C1)N(C(N4C5=CC=C(C=C5)N6C=CC=C6)=O)C</smiles> <smiles>N1=C2C(C=C(C=C2)C3=CN=CC=C3)=C4C(=C1)N(C(N4C5=CC=C(C=C5)N6C=CC=C6)=O)C</smiles> is an imidazoquinoline that is 1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one which is substituted at positions 1, 3, and 8 by by p-(pyrrol-1-yl)phenyl, methyl, and pyridin-3-yl group, respectively. A potent and specific inhibitor of Target Of Rapamycin Complex 2 (TORC2). It has the role of protein kinase inhibitor . It is also related to or classified as phenylureas , pyridines , pyrroles , imidazoquinoline .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3CCCCC3)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3CCCCC3)[C@@H](C)CO</smiles> is 3-cyclohexyl-1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-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>CC1=CC=CC=C1S(=O)(=O)N2[C@H]([C@@H]([C@H]2C#N)C3=CC=C(C=C3)C#CC4CC4)CO</smiles> <smiles>CC1=CC=CC=C1S(=O)(=O)N2[C@H]([C@@H]([C@H]2C#N)C3=CC=C(C=C3)C#CC4CC4)CO</smiles> is (2S,3R,4R)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonyl-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CN(CC1=CC=CC=C1)C(=O)CN2C(=O)C3=CC=CC=C3S2</smiles> is a monocarboxylic acid amide obtained by the formal condensation of the carboxy group of 2-(3-oxo-1,2-benzothiazol-2-yl)acetic acid with the amino group of N-methylbenzylamine It has a role as an antifungal agent. It is a 1,2-benzisothiazole, a lactam and a monocarboxylic acid amide.


The molecule <smiles>CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)CCCCCCC(=O)O)O</smiles> is a prostaglandins D. It has a role as a human metabolite. It is a conjugate acid of a prostaglandin D1(1-).


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=C(C=C(C=C3)OC)OC)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=C(C=C(C=C3)OC)OC)[C@@H](C)CO</smiles> is 3-(2,4-dimethoxyphenyl)-1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-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@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO</smiles> is N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylmethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(C(=O)N(N1)C2=CC(=C(C=C2Cl)S(=O)(=O)[O-])Cl)N=NC3=CC=C(C=C3)S(=O)(=O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of 2,5-dichloro-4-{5-hydroxy-3-methyl-4-[(4-sulfophenyl)diazenyl]pyrazol-1-yl}benzene-1-sulfonic acid. It is used as the erythrocyte stain in Garvey's method for elastic, fibrin and collagen as well as a substitute for martius yellow in Lendrum's MSB. It has a role as a histological dye, a food colouring and an allergen. It contains a lissamine fast yellow(2-).


The molecule <smiles>CN1C(=CC(=O)N(C1=O)C)CNC(=O)CCNC(=O)C2=CC(=CC=C2)OC</smiles> <smiles>CN1C(=CC(=O)N(C1=O)C)CNC(=O)CCNC(=O)C2=CC(=CC=C2)OC</smiles> is N-[3-[(1,3-dimethyl-2,6-dioxo-4-pyrimidinyl)methylamino]-3-oxopropyl]-3-methoxybenzamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCC[C@@H](C(=O)N1CC[C@@H]([C@H]1C(=O)N[C@@H](CO)C2=NC(=CO2)C(=O)N(C)C)C3=CC=CC=C3)NC(=O)[C@@H]4CC5=CC=CC=C5CN4C(=O)[C@H](C6CCN(CC6)C(=N)N)NC(=O)[C@H](CC7CCCCC7)NC(=O)C</smiles> is a synthetic six-membered oligopeptide composed of the non-natural Ac-Cha, Gpg, Tic, Nle, betaPhPro and [S(oxaz)L]-NMe2 residues coupled in sequence.


The molecule <smiles>O1C=2C(C(=CC1=O)C)=CC=C(OC(=O)C=3OC=CC3)C2</smiles> <smiles>O1C=2C(C(=CC1=O)C)=CC=C(OC(=O)C=3OC=CC3)C2</smiles> is (4-Methyl-2-oxochromen-7-yl) furan-2-carboxylate. It has the role of anticoronaviral agent . It is also related to or classified as coumarins .


The molecule <smiles>[C@@H]1([C@H]([C@@H](C=C([C@@H]1Cl)Cl)Cl)Cl)Cl</smiles> <smiles>[C@@H]1([C@H]([C@@H](C=C([C@@H]1Cl)Cl)Cl)Cl)Cl</smiles> is A chlorocyclohexene that is cyclohexene which carries 5 chlorines at positions 1,3,4,5 and 6, respectively. It has (3R,4S,5S,6R) configuration. It is also related to or classified as chlorocyclohexene .


The molecule <smiles>BrCc1ccccc1</smiles> <smiles>BrCc1ccccc1</smiles> is A member of the class of benzyl bromides that is toluene substituted on the alpha-carbon with bromine. It has the role of lachrymator . It is also related to or classified as benzyl bromides .


The molecule <smiles>OC(=O)\C=C/C(O)=O.OC(=O)\C=C/C(O)=O.CCOCCn1c(nc2ccccc12)N1CCCN(C)CC1</smiles> <smiles>OC(=O)\C=C/C(O)=O.OC(=O)\C=C/C(O)=O.CCOCCn1c(nc2ccccc12)N1CCCN(C)CC1</smiles> is the fumaric acid salt of emedastine containing two molecules of fumaric acid for each molecule of emedastine. A relatively selective histamine H1 antagonist, it is used for allergic rhinitis, urticaria, and pruritic skin disorders, and in eyedrops for the symptomatic relief of allergic conjuntivitis. It has the role of H1-receptor antagonist . It has the role of anti-allergic agent . It has the role of antipruritic drug . It is also related to or classified as fumarate salt .


The molecule <smiles>ClCC(=O)N1N=C(CC1C=2C=C(OC)C(OC(F)F)=CC2)C=3SC=CC3</smiles> <smiles>ClCC(=O)N1N=C(CC1C=2C=C(OC)C(OC(F)F)=CC2)C=3SC=CC3</smiles> is 1-(Chloroacetyl)-5-[4-(difluoromethoxy)-3-methoxyphenyl]-3-thien-2-yl-4,5-dihydro-1H-pyrazole. It has the role of anticoronaviral agent . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)NC(=O)C)O</smiles> is a pentasaccharide derivative that is beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc in which the mannosyl group has been glycosylated by alpha-D-mannopyranosyl groups at positions 3 and 6. It is an amino sugar and a pentasaccharide derivative. It derives from a beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc.


The molecule <smiles>CC(C)C1=CCC(C)=CC1</smiles> <smiles>CC(C)C1=CCC(C)=CC1</smiles> is one of three isomeric monoterpenes differing in the positions of their two double bonds (alpha- and beta-terpinene being the others). In gamma-terpinene the double bonds are at the 1- and 4-positions of the p-menthane skeleton. It has the role of antioxidant . It has the role of volatile oil component . It has the role of plant metabolite . It has the role of human xenobiotic metabolite . It is also related to or classified as monoterpene  . It is also related to or classified as cyclohexadiene  .


The molecule <smiles>CC1=C2CC(=O)O[C@H]([C@@]2(CC[C@@H]1[C@@]3([C@H](C(O[C@H]3CC(=O)O)(C)C)CC(=O)O)CO)C)C4=COC=C4</smiles> is a limonoid, a lactone, a dicarboxylic acid, a member of furans and a primary alcohol. It is a conjugate acid of a deoxylimononate D-ring-lactone(2-).


The molecule <smiles>CCOC(=O)NC1=CC2=C(C=C1)C(=CC(=O)O2)COC(=O)CNS(=O)(=O)C3=CC=C(C=C3)NC(=O)C</smiles> <smiles>CCOC(=O)NC1=CC2=C(C=C1)C(=CC(=O)O2)COC(=O)CNS(=O)(=O)C3=CC=C(C=C3)NC(=O)C</smiles> is 2-[(4-acetamidophenyl)sulfonylamino]acetic acid [7-(ethoxycarbonylamino)-2-oxo-1-benzopyran-4-yl]methyl ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>[H][C@]1(OC(=O)CCCCCCCCCCCCC)C=C[C@@]2([H])[C@H]3Cc4ccc(OCc5ccccc5)c5O[C@]1([H])[C@]2(CCN3C)c45</smiles> <smiles>[H][C@]1(OC(=O)CCCCCCCCCCCCC)C=C[C@@]2([H])[C@H]3Cc4ccc(OCc5ccccc5)c5O[C@]1([H])[C@]2(CCN3C)c45</smiles> is the 3-O-benzyl and 6-myristyl derivative of morphine, for which it is a prodrug. Myrophine is almost invariably used as the hydrochloride. It has the role of opioid analgesic . It has the role of prodrug . Its functional parent is morphine .  It is also related to or classified as tetradecanoate ester  . It is also related to or classified as benzyl ether .


The molecule <smiles>BrC=1C=C(C(OC(=O)C=2OC=CC2)=CC1)C(=O)/C=C/C=3C(F)=CC=CC3</smiles> <smiles>BrC=1C=C(C(OC(=O)C=2OC=CC2)=CC1)C(=O)/C=C/C=3C(F)=CC=CC3</smiles> is 4-Bromo-2-[3-(2-fluorophenyl)acryloyl]phenyl 2-furoate. It has the role of anticoronaviral agent . It is also related to or classified as aromatic compound .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O)N5C=NC6=C5N=C(NC6=O)N)O</smiles> is a single-stranded DNA oligonucleotide comprising two 2'-deoxyguanosine residues connected by a 3'->5 linkage and with a phosphoric group at the 5'-terminus. It has a role as a Mycoplasma genitalium metabolite. It is a single-stranded DNA oligonucleotide and a 5'-phospho-(3'->5')-dinucleotide.


The molecule <smiles>[H][C@@]1(O[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O)[C@@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O)[C@@H](O)CO</smiles> is an amino tetrasaccharide and epitope consisting of L-glycero-alpha-D-manno-heptopyranose having a lactosyl moiety attached at the 3-position via an alpha-linkage and an alpha-N-acetylglucosaminyl residue at the 2-position. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino tetrasaccharide .


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


The molecule <smiles>[C@@H]([C@@H](/C=C/CCCCCCCC/C=C\CCC)O)(COP(OCC[N+](C)(C)C)(=O)[O-])NC(=O)CCCCCCC/C=C\CCCCCCCC</smiles> <smiles>[C@@H]([C@@H](/C=C/CCCCCCCC/C=C\CCC)O)(COP(OCC[N+](C)(C)C)(=O)[O-])NC(=O)CCCCCCC/C=C\CCCCCCCC</smiles> is A sphingomyelin 36:3 in which the fatty acyl and sphingoid portions are specified as oleoyl and (4E,14Z)-sphingadienine respectively. Its functional parent is oleic acid . Its functional parent is sphinga-4E,14Z-dienine . It is also related to or classified as sphingomyelin 36:3  .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)[O-])OC)CO)O)O)O)O)O</smiles> is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 7-O-methylvitexin 2''-O-beta-L-rhamnoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a plant metabolite. It is a conjugate base of a 7-O-methylvitexin 2''-O-beta-L-rhamnoside.


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


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CCC3=CC=CC=C3)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CCC3=CC=CC=C3)C)OC)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-phenylethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OCC(C(=O)[O-])O)O)O)N</smiles> is trianion of 3-ADP-glyceric acid arising from deprotonation of phosphate and carboxy groups; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 3-ADP-glyceric acid.


The molecule <smiles>C/C(=C\\C=O)/CC/C=C(\\C)/C=O</smiles> is a monoterpenoid that is geranial bearing an oxo substituent at position 8. It is a monoterpenoid, a dialdehyde and an enal.


The molecule <smiles>CCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O</smiles> <smiles>CCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O</smiles> is A member of the class of 1,4-benzoquinones that is 2,3-dimethoxybenzoquinone which has been substituted at positions 5 and 6 by decyl and methyl groups. It has the role of cofactor . Its functional parent is 6-decylubiquinol . It is also related to or classified as 1,4-benzoquinones  .


The molecule <smiles>CCCCCCCCCCc1c(C)c(O)c(OC)c(OC)c1O</smiles> <smiles>CCCCCCCCCCc1c(C)c(O)c(OC)c(OC)c1O</smiles> is A member of the class of hydroquinones that is 2,3-dimethoxyhydroquinone in which the hydrogens at positions 5 and 6 have been replaced by a methyl group and a decyl group. It is also related to or classified as hydroquinones  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1CCC3=C)OC(=O)C2=C</smiles> is an organic heterotricyclic compound and guaianolide sesquiterpene lactone that is acrylic acid which is substituted at position 2 by a 4-hydroxy-3,8-bis(methylene)decahydoazulen-5-yl group and in which the hydroxy group and the carboxy group have undergone formal condensation to afford the corresponding gamma-lactone. It has a role as a metabolite, a trypanocidal drug, an antineoplastic agent, a cyclooxygenase 2 inhibitor, an antimycobacterial drug and an apoptosis inducer. It is a sesquiterpene lactone, a guaiane sesquiterpenoid, an organic heterotricyclic compound and a gamma-lactone.