mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=C(C=CC(=C1)[C@@H](C(CC)CC)N2C=NC=N2)NC=3SC4=C(N3)C=CC=C4</smiles> is an N-{4-[2-ethyl-1-(1H-1,2,4-triazol-1-yl)butyl]phenyl}-1,3-benzothiazol-2-amine that is the (R)-enantiomer of talarozole. The racemate is used for the treatment of keratinization disorders, psoriasis and acne. It is also related to or classified as N-{4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]phenyl}-1,3-benzothiazol-2-amine .
The molecule <smiles>CC1(CCC(O1)C(C)(C)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O)C=C</smiles> is a disaccharide derivative obtained by formal condensation of the hydroxy group of linalool 3,6-oxide with the anomeric centre of beta-D-xylosyl-(1->6)-beta-D-glucose It has a role as a Camellia sinensis metabolite. It is a disaccharide derivative, a glycoside and a member of oxolanes.
The molecule <smiles>CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of N-acetyl-L-tyrosine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion and a monocarboxylic acid anion. It is a conjugate base of a N-acetyl-L-tyrosine.
The molecule <smiles>O1C(C2C(C(OC2)C3=CC=4OCOC4C=C3)C1)C=5C(OC6OC(C(O)C(O)C6O)COC7OC(C(O)C(O)C7O)CO)=CC=8OCOC8C5</smiles> is Neocuscutoside C. It is also related to or classified as glycoside . It is also related to or classified as lignan .
The molecule <smiles>COC(=O)C1=CC=C(C=C1)C(=O)OC</smiles> is A diester resulting from the formal condensation of the carboxy groups of terephthalic acid with methanol. It is a primary ingredient widely used in the manufacture of polyesters and industrial plastics. Its functional parent is terephthalic acid. It is also related to or classified as methyl ester .  It is also related to or classified as diester . It is also related to or classified as phthalate ester.
The molecule <smiles>C1=NC2=C(N1)C(=O)N=CN2O</smiles> is an oxopurine that is 3,9-dihydro-6H-purine which is substituted by an oxo group at position 6 and in which the hydrogen attached to the nitrogen at position 3 is replaced by a hydroxy group. It is a major component of Schreckstoff, an alarm pheromone found in fish. It has a role as an alarm pheromone and a metabolite. It is a member of hydroxylamines, an oxopurine and a member of purine N-oxides.
The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CSC(=O)C(C)(C)C)O)C)O</smiles> is the pivalate thioester of tixocortol. It has a role as an anti-allergic agent, a glucocorticoid receptor agonist and an allergen. It is a corticosteroid, a thioester, a pivalate ester and a tertiary alpha-hydroxy ketone. It derives from a tixocortol.
The molecule <smiles>C(CCCCCCC/C=C\CCCCCCCC)(=O)O[C@@H](COP(=O)(OCCNC(CCCCCCCCCCCCCCC)=O)O)CO/C=C\CCCCCCCCCCCCCCCC</smiles> is A glycerophosphoethanolamine obtained by formal condensation of the carboxy group of hexadecanoic acid with the amino group of 1-[(1Z)-octadecenoyl]-2-oleoyl-sn-glycero-3-phosphoethanolamine. It is a conjugate acid of N-hexadecanoyl-1-[(1Z)-octadecenoyl]-2-oleoyl-sn-glycero-3-phosphoethanolamine(1-). It is also related to or classified as N-acyl-1-[(1Z)-alkenyl]-2-acyl-sn-glycero-3-phosphoethanolamine .
The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C[C@H](CCCCCCC(=O)[O-])O)O</smiles> is an acyl-CoA oxoanion that is the pentaanion of (S)-3-hydroxydecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a (S)-3-hydroxydecanedioyl-CoA.
The molecule <smiles>C(CCCCCCCCC(=O)[O-])CCCCCCCC(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of octadecanedioic acid. It is a conjugate base of an octadecanedioic acid.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCC(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from 7-hydroxyheptanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 7-hydroxyheptanoic 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)C)[C@@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is N-[(3S,9S,10S)-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]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CSCCN1</smiles> is a saturated organic heteromonocyclic parent that is an analogue of morpholine where the oxygen atom is replaced by sulfur. It is a saturated organic heteromonocyclic parent and a member of thiomorpholines.
The molecule <smiles>C(=O)(N[C@H](C(=O)O)COP(OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)O)(=O)O)CCCCCCCCCCCCCCC</smiles> is an N-acyl-O-(3-sn-phosphatidyl)-L-serine obtained by formal condensation of the carboxy group of hexadecanoic acid with the amino group of 1-octadecanoyl-sn-glycero-3-phospho-L-serine. Its functional parent is 1-stearoyl-sn-glycero-3-phosphoserine. It is a conjugate acid of N-hexadecanoyl-O-(1-octadecanoyl-sn-glycero-3-phospho)-L-serine(2-). It is also related to or classified as N-acyllysophosphatidyl-L-serine.
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(=O)NC(C)C</smiles> is (5R,6S,9S)-14-(benzenesulfonamido)-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC#N</smiles> is a fatty nitrile obtained by formal condensation of oleic acid with ammonia. It has a role as a plant metabolite. It is a fatty nitrile and an olefinic compound. It derives from an oleic acid.
The molecule <smiles>COC(=O)[C@H](CCCNC(N)=N)NC(=O)CCCC1=C(NC2=C1C=C(F)C=C2F)C1=CC=CC=C1</smiles> is A fluoroindole that is 1H-indole substituted by phenyl, 4-{[(2S)-5-carbamimidamido-1-methoxy-1-oxopentan-2-yl]amino}-4-oxobutyl, fluoro and fluoro groups at positions 2, 3, 5 and 7, respectively. It is a selective nonpeptidic agonist of the somatostatin subtype-4 (SST4) receptor with Ki of 0.7 nM. It has the role of somatostatin receptor agonist.  It is also related to or classified as secondary carboxamide .   It is also related to or classified as methyl ester . It is also related to or classified as phenylindole . It is also related to or classified as fluoroindole, benzenes, guanidines, L-arginine derivative.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C</smiles> is (4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propan-2-yl-14-(2,2,2-trifluoroethylsulfonylamino)-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>CC1=CC2=C(C=C1C)N(C3=NC(=NC(=O)C3=N2)[O-])C[C@@H]([C@@H]([C@@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O</smiles> is trianion of flavin adenine dinucleotide arising from deprotonation of the diphosphate OH groups and the imide nitrogen. It has a role as a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a FAD.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is N-[(4R,7S,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC(=O)[C@@H]([C@@]4(CC3)C)C5=COC=C5)C)C</smiles> is a limonoid that is the C-17 epimer of azadiradione. It has been isolated from Azadirachta indica. It has a role as a plant metabolite. It is an acetate ester, a cyclic terpene ketone, a member of furans, a limonoid and a tetracyclic triterpenoid.
The molecule <smiles>CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])N)O)C)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N)O.[Na+].[Na+].[Na+].[Na+]</smiles> is an organosulfonate salt that is the tetrasodium salt of 3,3'-[(3,3'-dimethylbiphenyl-4,4'-diyl)didiazene-2,1-diyl]bis(5-amino-4-hydroxynaphthalene-2,7-disulfonic acid). It has a role as a histological dye, a fluorochrome and a carcinogenic agent. It is an organosulfonate salt and an organic sodium salt. It contains a trypan blue(4-).
The molecule <smiles>O=C(C1=CC(C2=CC=C(N3CCN(C)CC3)N=C2)=CC4=C1C(C)=CN4C(C)C)NCC5=C(C)C=C(C)NC5=O</smiles> is gSK503 is a potent and specific inhibitor of EZH2 methyltransferase. It is also related to or classified as organic molecular entity.
The molecule <smiles>[O-]C(=O)[C@@H](COP([O-])([O-])=O)OP([O-])([O-])=O</smiles> is an organophosphate oxoanion arising from deprotonation of the phospho and carboxy groups of 2,3-bisphospho-D-glyceric acid; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1[C@H]([C@@H]([C@H](C(O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC3=C(OC4=CC=CC=C4C3=O)C5=CC=CC=C5)O)O)O)O)O)O</smiles> is a glycosyloxyflavone that consists of flavonol attached to a D-xylosyl-D-glucosyl residue at position 3 via a glycosidic linkage. It is a disaccharide derivative, a glycosyloxyflavone and a xylosylglucoside. It derives from a flavonol.
The molecule <smiles>CC(=O)N1C=C(C(=O)[H])C=2C=CC=CC12</smiles> is an N-acylindole that is N-acetylindole carrying an additional formyl substituent at position 3. It has the role of plant metabolite. It is also related to or classified as arenecarbaldehyde . It is also related to or classified as N-acylindole.
The molecule <smiles>CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O</smiles> is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with one of the carboxy groups of malonic acid. It derives from a malonic acid.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](NC[C@@H]([C@H](CN(C2=O)C)OC)C)C</smiles> is N-[(4S,7S,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]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC(=O)Cc1cc2C(=O)c3cccc(O)c3C(=O)c2c(O)c1C(=O)CC(C)=O</smiles> is the methyl ester of nogalonic acid. Its functional parent is nogalonic acid. It is a conjugate acid of methyl nogalonate(1-). It is also related to or classified as methyl ester . It is also related to or classified as polyketide .  It is also related to or classified as dihydroxyanthraquinone . It is also related to or classified as polyphenol.
The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)C2(CCOCC2)C(=O)OC</smiles> is 4-(4-methylphenyl)sulfonyl-4-oxanecarboxylic acid methyl ester. It is also related to or classified as sulfonic acid derivative.
The molecule <smiles>C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)N)NC(=O)N2</smiles> is a monocarboxylic acid amide derived from biotin. It has a role as a human metabolite. It is a monocarboxylic acid amide and a member of biotins. It derives from a biotin.
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]([C@H](O[C@@H]3OC[C@@H]4[C@H]([C@@H]([C@@H](O4)O[C@H]5[C@@H]([C@H](O[C@@H]5OC[C@@H]6[C@H]([C@@H]([C@H](O6)OC[C@@H]7[C@H]([C@@H](C(O7)O)O)O)O)O)CO)O)O)O)CO)O)O)CO)O)O)O)O)O)O</smiles> is a heptasaccharide composed of three mannopyranose and four arabinofuranose residues in an alpha(1->2), alpha(1->2), alpha(1->5), beta(1->2), alpha(1->5) and alpha(1->5) linear sequence.
The molecule <smiles>CC#CC1=C(C)C2=C(C=C1)C(=O)NC(CSC1=NC=CC=N1)=N2</smiles> is A member of the class of quinazolines that is quinazolin-4(3H)-one substituted by (pyrimidin-2-ylsulfanyl)methyl, prop-1-yn-1-yl, and methyl groups at positions 2, 7, and 8, respectively. It is a potent PARP11 inhibitor (IC50 = 14 nM). It has the role of EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor. It is also related to or classified as organic sulfide . It is also related to or classified as quinazolines, pyrimidines, arylacetylene.
The molecule <smiles>C(CCNC(=O)C)[C@@H](C(O)=O)NC(=O)C</smiles> is an N-acetyl-L-amino acid that is L-ornithine carrying two acetyl substituents at positions N-2 and N-5. It is a conjugate acid of bisorcic(1-). It is also related to or classified as L-ornithine derivative, N-acetyl-L-amino acid.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)C(=O)C4CCCCC4</smiles> is N-[[(3S,9S,10S)-16-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)NC(=O)C)O)O)O</smiles> is a linear amino trisaccharide comprising alpha-neuraminyl, N-acetyl-beta-D-galactosaminyl and N-acetyl-beta-D-glucosamine residues linked sequentially (2->6) and (1->4). It has a role as an epitope. It is a glucosamine oligosaccharide, a galactosamine oligosaccharide and an amino trisaccharide.
The molecule <smiles>C(=O)(N[C@H](C(=O)O)COP(OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)(=O)O)CCCCCCCCCCCCCCC</smiles> is an N-acyl-O-(3-sn-phosphatidyl)-L-serine obtained by formal condensation of the carboxy group of hexadecanoic acid with the amino group of 1-octadecanoyl-2-oleoyl-sn-glycero-3-phospho-L-serine. It has the role of mouse metabolite. Its functional parent is 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoserine. It is a conjugate acid of N-hexadecanoyl-O-(1-octadecanoyl-2-oleoyl-sn-glycero-3-phospho)-L-serine(2-). It is also related to or classified as N-acyl-O-(3-sn-phosphatidyl)-L-serine .
The molecule <smiles>Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1</smiles> is A sulfonamide consisting of pyrimidine with a methyl substituent at the 4-position and a 4-aminobenzenesulfonamido group at the 2-position. It has the role of antiinfective agent. It has the role of drug allergen. Its functional parent is sulfanilamide.   It is also related to or classified as sulfonamide . It is also related to or classified as pyrimidines, sulfonamide antibiotic.
The molecule <smiles>CC(NC=1C(=O)C2=C(C(C1Cl)=O)C=CC=C2)=O</smiles> is nP-313 is a specific small molecule inhibitor of ubiquitin-like protein UHRF1, binds with the SRA domain groove of UHRF1. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C</smiles> is (5R,6S,9S)-14-[(4-chlorophenyl)sulfonylamino]-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. 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](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(C[C@H]([C@@]8([C@H]7CC(CC8)(C)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)C)C)C)C(=O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)CO)O)O)O)O</smiles> is a triterpenoid saponin that has 3,16-dihydroxyolean-12-en-28-oic acid as the aglycone. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has a role as a plant metabolite and an anti-inflammatory agent. It is a beta-D-glucosiduronic acid, a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an oleanane.
The molecule <smiles>N[C@@H]([C@H](O)c1ccc(O)c(O)c1)C(O)=O</smiles> is A serine derivative that is L-serine substituted at the beta-position by a 3,4-dihydroxyphenyl group. A prodrug for noradrenalone, it is used for treatment of neurogenic orthostatic hypotension. It has the role of antihypertensive agent. It has the role of prodrug. It has the role of vasoconstrictor agent.  It is also related to or classified as catechols . It is also related to or classified as L-tyrosine derivative.
The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]34C)[C@@]1(C)CC[C@H](O)C2(C)C</smiles> is A pentacyclic triterpenoid that is ursane which contains a double bond between positions 12 and 13 and in which the hydrogen at the 3beta position is substituted by a hydroxy group.  It is also related to or classified as secondary alcohol . It is also related to or classified as pentacyclic triterpenoid.
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 disaccharide that is beta-D-glucopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-D-xylopyranoside. It is a glycoside and a glycosylglucose.
The molecule <smiles>C1CCC(CC1)C(CCN2C(C(=O)NC2=O)CCCCCCC(=O)O)O</smiles> is a imidazolidine-2,4-dione that is 7-(2,5-dioxoimidazolidin-4-yl)heptanoic acid in which the imidazoline ring as substituted at position 3 by a 3-(3-cyclohexyl-3-hydroxypropyl) group. It is an imidazolidine-2,4-dione, a secondary alcohol and a monocarboxylic acid.
The molecule <smiles>[C@@]1([NH2+]CCC2=C1C=C(OC)C(=C2)O)(C[C@]3([C@]([C@@H](OC=C3C(OC)=O)O[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)(C=C)[H])[H])[H]</smiles> is major species at pH 7.3. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C([C@H]([C@H]1[C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C(O[C@H]2[C@@H](CO)O)O)O)O)O)O)O</smiles> is a glycosylgalactose consisting of beta-D-galactofuranose and D-galactofuranose residues joined in sequence by a (1->3) glycosidic bond It derives from a D-galactofuranose and a beta-D-galactofuranose.
The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)N</smiles> is a tetrapeptide composed of L-asparagine, two L-leucine units, and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-asparagine, a L-leucine and a L-serine.
The molecule <smiles>C=1N(C(N=C(C1)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H](C([C@H](O3)C)=O)O)O)(=O)O)(=O)O</smiles> is A CDP-4-dehydro-6-deoxy-D-glucose in which the anomeric centre of the deoxyglucose fragment has alpha-configuration. It is a conjugate acid of CDP-4-dehydro-6-deoxy-alpha-D-glucose(2-). It is also related to or classified as CDP-4-dehydro-6-deoxy-D-glucose . It is also related to or classified as secondary alpha-hydroxy ketone .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O</smiles> is an amino tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and glucose in a linear sequence, all joined by beta-linkages. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>COc1ccc(CCN(C)Cc2ccc(OC)c(OC)c2)cc1</smiles> is A phenethylamine alkaloid that is N-methyl-4-methoxyphenylethylamine carrying an additional N-(3,4-dimethoxybenzyl) substituent. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of plant metabolite. It is also related to or classified as monomethoxybenzene, phenethylamine alkaloid, tertiary amino compound, dimethoxybenzene.
The molecule <smiles>CCCCCCCCC1=C(N2C(=NC=N2)N=C1CC)N</smiles> is a member of the class of triazolopyrimidines that is [1,2,4]triazolo[1,5-a]pyrimidin-7-amine carrying additional ethyl and octyl substituents at positions 5 and 6 respectively. A fungicide for the control of late blight and downey mildew on potatoes and other crops including vines. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is a member of triazolopyrimidines and an aromatic amine.
The molecule <smiles>C1CC1CC(=O)N2CC3(C2)[C@H]([C@H](N3C(=O)C4=NC=CN=C4)CO)C5=CC=CC=C5</smiles> is 2-cyclopropyl-1-[(2S,3S)-2-(hydroxymethyl)-1-[oxo(2-pyrazinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C3C(=CC(OC)=C2)C=C4OC(=CC(=O)C4=C3O)C)COC5OC(C(O)C(O)C5O)CO</smiles> is Rubrofusarin 6-gentiobioside. It is also related to or classified as glycoside . It is also related to or classified as benzochromenone.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC[C@@H]3[C@H]([C@@H]([C@@H]([C@H](O3)O)O)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)O)O)O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)O)O)O)CO)O)O)O)O)O)O</smiles> is a branched hexasaccharide consisting of alpha-D-Man at the reducing end having alpha-D-Gal-(1->2)-alpha-D-Gal-(1->6)-alpha-D-Gal and alpha-D-Man-(1->2)-alpha-D-Man groups attached at the 3- and 6-positions respectively.
The molecule <smiles>[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is A 17alpha-hydroxy steroid that is prednisolone in which the hydrogens at the 9alpha and 16beta positions are substituted by a chlorine and a methyl group, respectively. It has the role of anti-inflammatory drug. It has the role of anti-asthmatic drug. Its functional parent is prednisolone. It is also related to or classified as primary alpha-hydroxy ketone . 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 glucocorticoid, 17alpha-hydroxy steroid, 21-hydroxy steroid, 20-oxo steroid, chlorinated steroid, corticosteroid.
The molecule <smiles>O(P(OP(O[C@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO)(O)=O)(O)=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C</smiles> is A polyprenyl glucosyl phosphate in which an alpha-D-galactosyl residue is linked to a undecaprenyl group via a diphospho group. It is a conjugate acid of alpha-D-galactosyl ditrans,octacis-undecaprenyl diphosphate(2-). It is also related to or classified as polyprenyl glycosyl phosphate.
The molecule <smiles>CN1CC[C@@H]2CC[C@@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> is LSM-40149. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCC(O)CCCCCCCCCCC</smiles> is A secondary fatty alcohol that is hexacosane substituted by a hydroxy group at position 12. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as hexacosanol.
The molecule <smiles>CC(C)C1=CC=C(C=C1)OCC(=O)NNC(=O)C2=NC=CN=C2</smiles> is N'-[1-oxo-2-(4-propan-2-ylphenoxy)ethyl]-2-pyrazinecarbohydrazide. It is also related to or classified as carbohydrazide . It is also related to or classified as pyrazines.