mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=C(C=CC(=C3)F)F</smiles> is N-[(4S,7R,8R)-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]-2-methoxyacetamide. 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)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)CO)O)NC(=O)C)CO)O)O)O)O)O</smiles> is a linear amino pentasaccharide comprising one fucose, two galactose, one glucosamine and one glucose unit (at the reducing end), linked as shown. It is an amino pentasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>O1C([C@@H](O[C@@H]2OC([C@H](O)[C@H](O)C2O)C)[C@H](O)C(O[C@@H]3OC([C@@H](O)C(O)C3O)COC(=O)C)[C@@H]1OC=4C=C5OC(=CC(=O)C5=C(O)C4)C6=CC=C(OC)C=C6)CO[C@@H]7OC([C@@H](O)C(O)[C@H]7O)CO</smiles> is Acacetin 7-rhamnosyl-(1->4'')[glucosyl-(1->6'')(6'''-acetylsophoroside)]. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>COC1=C(C=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O</smiles> is a member of the class of 7-hydroxyisoflavones in which isoflavone is substituted by hydroxy groups at the 5, 7, and 3' positions, and by a methoxy group at the 4' position. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones. It is a conjugate acid of a pratensein(1-).
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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)CO)O[C@H]([C@H](CO)NC(=O)C)[C@H]([C@@H](CO)O)O)NC(=O)C)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O</smiles> is an allergenic amino pentasaccharide which constitutes the minimal structural unit for eliciting sea squirt allergy in the skin of susceptible patients. It has a role as a carbohydrate allergen.
The molecule <smiles>C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)O)O</smiles> is a dihydroxyanthraquinone having the two hydroxy substituents at the 1- and 4-positions; formally derived from anthraquinone by replacement of two hydrogen atoms by hydroxy groups It has a role as a dye.
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> is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[(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]-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]1[C@H]([C@@H]([C@H]([C@H](O1)OC(CO)CO)O)O)O)O</smiles> is a glucosylglycerol consisting of an alpha-D-glucosyl residue attached at position 2 of glycerol via a glycosidic bond. It has a role as an osmolyte and a bacterial metabolite. It is a glucosylglycerol and an alpha-D-glucoside.
The molecule <smiles>O[C@H](C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CC(O)=O</smiles> is 3R-HETE. It is also related to or classified as hydroxy fatty acid, polyunsaturated fatty acid.
The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C(C(=O)CC[C@]34C)SCCC(=O)O)C</smiles> is a steroid acid consisting of progesterone having a 2-carboxyethylthio group at the 4-position. It is a 3-oxo-Delta(4) steroid, a 20-oxo steroid, a steroid acid, a steroid sulfide and a monocarboxylic acid. It derives from a progesterone.
The molecule <smiles>[H][C@]12CC[C@@H](C)[C@]([H])(CC[C@]3(C)CCC[C@@H](C)[C@@]3([H])C1)C2(C)C</smiles> is taxane. It is also related to or classified as diterpene . It is also related to or classified as terpenoid fundamental parent.
The molecule <smiles>N([C@H](C(N[C@H](C(=O)[O-])CCC(=O)[O-])=O)CCC(=O)[O-])C(=O)C(CC(=O)[O-])(CC([O-])=O)O</smiles> is the conjugate base of beta-citryl-L-glutamyl-L-glutamic acid obtained from deprotonation of the carboxy groups; major species at pH 7.3. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])O</smiles> is a docosanoid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z)-20-hydroxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoate. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z)-20-hydroxydocosapentaenoic acid.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C3=CC(=C(N3)O)C4=C5C=CC=CC5=NC4=O</smiles> is a member of the class of oxindoles resulting from formal oxidative coupling between the 3-position of 1,3-dihydro-2H-indol-2-one and the 3-position of 1,3-dihydro-2H-pyrrol-2-one, which is substituted at the 5 position by a 1H-indol-3-yl group, where the newly-formed double bond has E configuration. It has a role as a bacterial metabolite, an antibacterial agent and an antifungal agent. It is an olefinic compound, a member of oxindoles and a member of pyrroles. It derives from a proviolacein.
The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\CCCCCCCC(=O)[O-]</smiles> is a hexacosenoate that is the conjugate base of (9Z)-hexacosenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
The molecule <smiles>CC1=C(C(=C(C(=C1O)OC)OC)O)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C</smiles> is a ubiquinol in which the polyprenyl substituent is octaprenyl. It has a role as an antineoplastic agent. It is an ubiquinol and a polyprenylhydroquinone.
The molecule <smiles>CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C</smiles> is sunitinib. It has the role of antineoplastic agent. It has the role of angiogenesis inhibitor. It has the role of immunomodulator. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It has the role of neuroprotective agent. It has the role of vascular endothelial growth factor receptor antagonist. Its functional parent is 3-methyleneoxindole.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as pyrroles.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3CCCC3)[C@@H](C)CO</smiles> is (8R,9S)-9-[[cyclopentylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3</smiles> is an iminium ion obtained by dimethylation of the imino group of 4-{[4-(dimethylamino)phenyl](phenyl)methylene}cyclohexa-2,5-dien-1-imine. Used in the form of its chloride salt as a green-coloured dye. It has a role as a fluorochrome, an antibacterial drug and an antifungal drug.
The molecule <smiles>OC(=O)CCCCCCCC#CC#C/C=C\CCCC</smiles> is 13-Octadecene-9,11-diynoic acid, (Z)-. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>O[C@@H](C[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C3OOCC4=C3C[C@@H](O)C[C@@H]4O)[H])C)[H])C)CC(C)C</smiles> is (24R)-6,19-epidioxy-1,24-dihydroxy-6,19-dihydrovitamin D3 / (24R)-6,19-epidioxy-1,24-di hydroxy-6,19-dihydrocholecalciferol. It is also related to or classified as vitamin D.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylserine 36:2 that is the conjugate base of 1,2-dioleoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic. It is a conjugate base of a 1,2-dioleoyl-sn-glycero-3-phospho-L-serine.
The molecule <smiles>CC[C@H](C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]3([C@H]1[C@@]([C@@H](C[C@@H]3OC(=O)C)C)(C)C[C@@H](C4=CC(=O)OC4)OC(=O)[C@@H](C)CC)COC(=O)C</smiles> is a diterpene lactone isolated from the whole plants of Ajuga ciliata that is ajugatakasin A in which both of the 2-methylbutenoate ester goups have been hydrogenated to the corresponding 2-methylbutanoates. It has a role as a plant metabolite. It is a diterpene lactone, an acetate ester, a butenolide and a spiro-epoxide.
The molecule <smiles>CC(=O)O[Pb](OC(=O)C)(OC(=O)C)OC(=O)C</smiles> is an acetate salt with formula Pb(OAc)4. It is used as a selective oxidising agent in organic synthesis. It has a role as an oxidising agent. It is an acetate salt and a lead molecular entity. It contains a lead(4+) and an acetate.
The molecule <smiles>O=C(NCCOC=1C(OC)=CC=CC1)C=2C=3C(N=C(O)C2)=CC=CC3</smiles> is N-[2-(2-Methoxyphenoxy)ethyl]-2-oxo-1H-quinoline-4-carboxamide. It has the role of anticoronaviral agent. It is also related to or classified as quinolines.
The molecule <smiles>[C@@H]([C@H]([C@H](C(=O)[O-])O)O)([C@H](C(=O)[O-])O)O</smiles> is a mannarate(2-) that is the dianion obtained by the deprotonation of the carboxy groups of L-mannaric acid. It is a conjugate base of a L-mannarate(1-). It is an enantiomer of a D-mannarate(2-).
The molecule <smiles>Cc1ccc(cc1)S(O)(=O)=O</smiles> is an arenesulfonic acid that is benzenesulfonic acid in which the hydrogen at position 4 is replaced by a methyl group. It is a conjugate acid of toluene-4-sulfonate. It is also related to or classified as toluenes, arenesulfonic acid.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OCC(C)C)[C@@H](C)CO</smiles> is N-[[(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]-N-methylcarbamic acid 2-methylpropyl ester. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O(C(=O)CCCCC=CCC=CCC=CCC=CCC)C</smiles> is Stearidonic Acid methyl ester. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O</smiles> is a disaccharide that is beta-D-galactopyranose in which the hydroxy group at position 6 has been glycosylated by an alpha-L-fucopyranosyl group. It is a glycoside, an alpha-L-fucoside and a glycosylgalactose. It derives from a beta-D-galactose.
The molecule <smiles>[O-][As](=O)([O-])[O-].[Na+].[Na+].[Na+]</smiles> is an inorganic sodium salt composed from sodium cations and arsenate anions in a 3:1 ratio. It has a role as a poison, a nephrotoxin and a hepatic steatosis inducing agent. It contains an arsenate(3-).
The molecule <smiles>CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC</smiles> is a tertiary amino compound that is 3,4-dimethoxyphenylethylamine in which the hydrogens attached to the nitrogen are replaced by a methyl group and a 4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl group. It is a tertiary amino compound, an aromatic ether, a polyether and a nitrile.
The molecule <smiles>Oc1ccc(cc1)-c1c(Cl)cccc1Cl</smiles> is A member of the class of hydroxybiphenyls that is biphenyl-4-ol with chlorine atoms substituted at positions 2 and 6. It has the role of metabolite. Its functional parent is biphenyl-4-ol. It is also related to or classified as dichlorobenzene . It is also related to or classified as hydroxybiphenyls .
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H](O)[C@H]2O)CO</smiles> is an amino trisaccharide that is 2-acetamido-2-deoxy-alpha-D-glucopyranose in which the hydroxy group at position 4 has been glycosylated by beta-lactose. Its functional parent is beta-lactose. It is also related to or classified as acetamides, amino trisaccharide.
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> is 3-(2,4-dimethoxyphenyl)-1-[[(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]-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]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OCCO)C)/C)O)OC)C)C)/C)OC</smiles> is a macrocyclic lactone that is rapamycin in which the hydroxy group attached to the cyclohexyl moiety has been converted into the corresponding 2-hydroxyethyl ether. It is an immunosuppressant and antineoplastic agent. It has a role as an antineoplastic agent, an immunosuppressive agent, a mTOR inhibitor and an anticoronaviral agent. It is a primary alcohol, a secondary alcohol, an ether, a cyclic ketone, a cyclic acetal and a macrolide lactam. It derives from a member of sirolimus.
The molecule <smiles>C[C@H]1CC2=CC(=C(C=C2[C@@H]([C@H]1C)C3=CC(=C(C=C3)O)O)O)OC</smiles> is a lignan that is 1,2,3,4-tetrahydronaphthalene substituted by methyl groups at positions 2 and 3, a hydroxy group at position 7, a methoxy group at position 6 and a 3,4-dihydroxyphenyl group at position 1. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a member of catechols and a member of guaiacols.
The molecule <smiles>C/C=C\\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C</smiles> is a pyrrolizidine alkaloid isolated from the plant species of the genus Senecio. It has a role as a plant metabolite. It is a lactone, a pyrrolizidine alkaloid and a tertiary alcohol. It derives from a senecionan. It is a conjugate base of a senecionine(1+).
The molecule <smiles>COC1=C(O)C=CC(\C=C\C(=O)NC2=CC=C(O)C=C2C([O-])=O)=C1</smiles> is A hydroxybenzoate that is the conjugate base of avenanthramide B, resulting from the deprotonation of the carboxy group. Major species at pH 7.3. It is also related to or classified as hydroxybenzoate, amidobenzoate.
The molecule <smiles>CC(=O)N[C@H]1C(O[C@H](CO)[C@@H](O)[C@@H]1OC(=C)C([O-])=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of diphosphate and carboxy groups of UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCC(C)C)O</smiles> is a N-acyl-15-methylhexadecasphinganine in which the acyl group has 23 carbons and 0 double bonds. It has a role as a Caenorhabditis elegans metabolite.
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])OP(=O)([O-])OC[C@H]([C@H]([C@H](CN1C2=CC(=O)C=CC2=CC3=C1NC(=O)NC3=O)O)O)O</smiles> is the penta-anion obtained by removing protons from the phosphate and carboxylic acid groups of coenzyme alpha-F420-3. It has a role as a coenzyme. It is a dialkyl phosphate anion, a ribitol phosphate, a member of pyrimidoquinolines and a tetracarboxylic acid anion. It is a conjugate base of a coenzyme alpha-F420-3. It is a conjugate acid of a coenzyme alpha-F420-3(6-).
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C[NH3+])O)O)[NH3+])O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C=O)O)O)[NH3+])O)O)[NH3+]</smiles> is an organic cation obtained by protonation of all five free amino groups of 6'''-oxoneomycin C; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a 6'''-oxoneomycin C.
The molecule <smiles>O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(OCCN)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(C)=O)O)N)C(O)=O)O[C@@H]5[C@H](O)[C@H](O[C@@]([C@H]5O)([C@@H](OP(=O)(OCCN)O)CO[C@H]6O[C@@]([C@H]([C@@H]([C@@H]6O)O)O)([C@@H](O)CO)[H])[H])O[C@@H]7[C@H](O)[C@H](O[C@@]([C@H]7O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)([C@@H](O)CO)[H])O[C@@H]9[C@@H](C[C@@](O[C@@]9([C@H](O)CO[C@@H]%10[C@@H]([C@H]([C@H](CO%10)N)O)O)[H])(C(O)=O)O)O[C@@]%11(C[C@H]([C@H]([C@](O%11)([C@H](O)CO)[H])O)O)C(O)=O)O[C@H]%12O[C@@]([C@H]([C@@H]([C@@H]%12O[C@H]%13O[C@@]([C@H]([C@@H]([C@@H]%13O)O)O)([C@@H](O)CO)[H])O)O)([C@H](O)CO)[H]</smiles> is an oligosaccharide derivative that is a tridecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 25 lipopolysaccharide (LPS) core region. It is also related to or classified as oligosaccharide derivative.
The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a quercetin O-glycoside that is quercetin with a beta-D-galactosyl residue attached at position 3. Isolated from Artemisia capillaris, it exhibits hepatoprotective activity. It has a role as a hepatoprotective agent and a plant metabolite. It is a tetrahydroxyflavone, a monosaccharide derivative, a beta-D-galactoside and a quercetin O-glycoside.
The molecule <smiles>C[C@H](O)C(=O)N[C@@H](CC1=CC=CC=C1)C([O-])=O</smiles> is A N-acyl-L-alpha-amino acid anion that is the conjugate base of N-[(S)-lactoyl]-L-phenylalanine obtained from deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-acyl-L-alpha-amino acid anion .
The molecule <smiles>C1=CC(=C(C=C1/C=C/C(=O)O[C@@H]([C@H](C(=O)O)O)C(=O)O)O)O</smiles> is a cinnamate ester obtained by formal condensation of the carboxy group of trans-caffeic acid with one of the hydroxy groups of meso-tartaric acid. It has a role as a metabolite. It is a dicarboxylic acid, a cinnamate ester, a tetraric acid derivative and a member of catechols. It derives from a meso-tartaric acid and a trans-caffeic acid.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(=O)/C=C/C=2C(O)=CC=CC2)CO</smiles> is beta-D-Glucopyranose, 1-O-[(2E)-3-(2-hydroxyphenyl)-1-oxo-2-propen-1-yl]-. Its functional parent is hydroxycinnamic acid. It is also related to or classified as glycoside .
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H](C(=O)[C@@H](O[C@@H]2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)C)O)O)O)O</smiles> is a flavone C-glycoside that is luteolin attached to a disaccharide residue at position 6. It has been isolated from natural product Petrorhagia velutina and Zea mays and exhibits insecticidal and neuroprotective activities. It has a role as a plant metabolite, an insecticide and a neuroprotective agent. It is a flavone C-glycoside, a disaccharide derivative, a tetrahydroxyflavone and a secondary alpha-hydroxy ketone. It derives from a luteolin.
The molecule <smiles>CCCCCC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CCCC(C)C)C)C)O)O)O</smiles> is a cholesteryl 6-O-acyl-beta-D-galactoside having hexanoyl as the 6-O-acyl group. It is a cholesteryl 6-O-acyl-beta-D-galactoside and a hexanoate ester.
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=C(C=C4)F)=O)[O-])[C@@H](O)[C@H]3O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 4-fluorobenzoyl-AMP; major microspecies at pH 7.3. Its functional parent is 4-fluorobenzoate. Its functional parent is adenosine 5'-monophosphate(2-). It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>NC(=N)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A derivative of scyllo-inositol having a guanidino group in place of the 1-hydroxy group. Its functional parent is scyllo-inositol. It is also related to or classified as guanidines.
The molecule <smiles>CCNc1cc2[o+]c3cc(ccc3nc2c2ccccc12)N(CC)CC</smiles> is the cation of ethyl nile blue. It is also related to or classified as organic cation, organic heterotetracyclic compound.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@H]3[C@@H](CO[C@@H]([C@@H]3O)O[C@H]4[C@@H]([C@H](O[C@H]([C@@H]4O)O)C(=O)O)O)O)C(=O)O)O)O)O)O</smiles> is a tetrasaccharide consisting of alternating D-glucuronic acid and D-xylosyl residues joined in sequence by (1->3)-linkages. A repeating unit in glycoprotein DAG1 It is a carbohydrate acid and a tetrasaccharide.
The molecule <smiles>C1C=C(N2[C@H]1CC2=O)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of (5R)-carbapenem-3-carboxylic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 1-carbapenem-3-carboxylic acid.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)[NH3+])O)O)O</smiles> is an ammonium ion that is the conjugate acid of 2-amino-2-deoxy-D-glucopyranose. It has a role as a human metabolite. It is an ammonium ion derivative and a primary ammonium ion. It is a conjugate acid of a 2-amino-2-deoxy-D-glucopyranose.
The molecule <smiles>C1=CC(=CC=C1NC2=CC=C(C=C2)[N+](=O)[O-])N=C=S</smiles> is an isothiocyanate that is phenyl isothiocyanate in which the hydrogen at the para- position has been replaced by a 4-nitroanilinyl group. It has a role as a schistosomicide drug. It is a C-nitro compound, an isothiocyanate and a secondary amino compound. It derives from a diphenylamine.
The molecule <smiles>Clc1ncc[nH]1</smiles> is an imidazole compound having a chloro substituent at the 2-position. It is also related to or classified as imidazoles.
The molecule <smiles>CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1</smiles> is an N-sulfonylurea that consists of 1-butylurea having a tosyl group attached at the 3-position. It has the role of hypoglycemic agent. It has the role of potassium channel blocker. It has the role of human metabolite. It has the role of insulin secretagogue. It is also related to or classified as N-sulfonylurea .
The molecule <smiles>ClCC(=O)N1N=C(C(O)C1C2=CC=C(OC)C=C2)C=3C=4C(NC3)=CC=CC4</smiles> is 1-(Chloroacetyl)-3-(1H-indol-3-yl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-4-ol. It has the role of anticoronaviral agent. It is also related to or classified as indoles.
The molecule <smiles>C1=C(N(C=N1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N</smiles> is a 1-(phosphoribosyl)imidazole that is 5-aminoimidazole in which the proton at position 1 has been replaced by a 5-phospho-beta-D-ribofuranosyl group. It has a role as a bacterial metabolite. It is a 1-(phosphoribosyl)imidazole and an aminoimidazole. It is a conjugate acid of a 5-amino-1-(5-phosphonato-beta-D-ribosyl)imidazol-3-ium.
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> is 3-cyclohexyl-1-[[(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]-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Clc1cccc(Cl)c1-c1ccccc1</smiles> is A dichlorobiphenyl that is 1,3-dichlorobenzene in which the hydrogen at position 2 is replaced by a phenyl group. It is also related to or classified as dichlorobenzene . It is also related to or classified as dichlorobiphenyl.
The molecule <smiles>O(C1=CC(=CC(O)=C1)C)C</smiles> is 3-Methoxy-5-methylphenol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C1[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</smiles> is a glycosylglucose consisting of beta-D-xylopyranose and beta-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from a beta-D-glucose and a beta-D-xylose.
The molecule <smiles>CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)OC)[O-]</smiles> is a phenolate anion obtained by deprotonation of the 5-hydroxy group of rubrofusarin B. It is the major microspecies at pH 7.3. It is a conjugate base of a rubrofusarin B.
The molecule <smiles>CCC1=C(C(OC2=C1C=CC(=C2)OC(=O)C)(C)C)C3=CC=C(C=C3)OC(=O)C</smiles> is a member of the class of chromenes that is 2H-1-benzopyran-7-ol acetate substituted by methyl groups at positions 2 and 2, an ethyl group at position 4 and a 4-(acetyloxy)phenyl group at position 3 respectively. It is a member of chromenes, an acetate ester and a diester.