mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COc1ccc(C2COc3cc(O)cc(O)c3C2=O)c(O)c1</smiles> is A hydroxyisoflavanone that is isoflavanone substituted by hydroxy groups at positions 5, 7 and 2' and a methoxy group at position 4' respectively. It has the role of plant metabolite. Its functional parent is isoflavanone. It is also related to or classified as hydroxyisoflavanone, methoxyisoflavanone.
The molecule <smiles>[H]C(=O)Nc1ccccc1C(=O)C[C@@H]([NH3+])C([O-])=O</smiles> is zwitterionic form of N-formyl-D-kynurenine having an anionic carboxy group and a protonated amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>[NH3+][C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is an ammonium ion that is the conjugate acid of 2-amino-2-deoxy-D-glucopyranose. It has the role of human metabolite. It is a conjugate acid of 2-amino-2-deoxy-D-glucopyranose. It is also related to or classified as primary ammonium ion . It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C</smiles> is N-[(4S,7S,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1C(C2=CC=3OCOC3C=C2)=C(OC)C(=O)C4=C1C=C(OC)C=C4</smiles> is Demethoxykanugin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)O)OS(=O)(=O)O</smiles> is an oligosaccharide sulfate that is 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl)-beta-D-galactopyranose in which the hydroxy group at position 2 of the 4-deoxy-hex-4-enopyranuronosyl moiety is converted to the corresponding sulfate derivative. It derives from a beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc. It is a conjugate acid of a 4-deoxy-Delta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc(2-).
The molecule <smiles>C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O</smiles> is A glycosyloxyflavone that consists of myricetin attached to a alpha-L-rhamnopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Myrica cerifera, it exhibits anti-allergic activity. It has the role of EC 2.7.11.13 (protein kinase C) inhibitor. It has the role of anti-allergic agent. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor. It has the role of plant metabolite. Its functional parent is myricetin. It is a conjugate acid of myricitrin(1-).  It is also related to or classified as alpha-L-rhamnoside . It is also related to or classified as glycosyloxyflavone . It is also related to or classified as pentahydroxyflavone, monosaccharide derivative.
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=NC4=C3N=C(NC4=O)N)O)O)O)O)O</smiles> is a nucleotide-sugar oxoanion resulting from the removal of both of the hydrogens from the diphosphate group of GDP-beta-L-fucose. It is a conjugate base of a GDP-beta-L-fucose.
The molecule <smiles>O=C1C2=C(O[C@@]3(CC[C@@H]4[C@@]([C@H]3C2)([C@@H](O)C[C@@H](O)C4(C)C)C)C)O[C@@H](C1)C</smiles> is Talarolutin B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O=C1NC(CC(N([C@@H]1CN=C(NC(=O)N)N)C)=O)CCCN=C(N)N</smiles> is TAN-1057C. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O</smiles> is beta-D-GlcpNAc-(1->6)-D-GalpNAc in which the anomeric configuration of the reducing-end GalNAc residue is alpha. It has the role of epitope. It is also related to or classified as beta-D-GlcpNAc-(1->6)-D-GalpNAc .
The molecule <smiles>C[C@H](CCC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12</smiles> is A 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (4R)-4-hydroxypentanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is ascr#9. Its functional parent is (4R)-4-hydroxypentanoic acid. It is a conjugate acid of icas#9(1-). It is also related to or classified as monocarboxylic acid, 4-O-(1H-indol-3-ylcarbonyl)ascaroside, (omega-1)-hydroxy fatty acid ascaroside.
The molecule <smiles>CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCCCC3)OC[C@H]1C)C)OC)C</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@H]1([C@H](C([C@H]([C@@H](C1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-]</smiles> is the anion obtained from global deprotonation of the phosphate OH groups of myo-inositol 1,3,4,5,6-pentakisphosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a myo-inositol 1,3,4,5,6-pentakisphosphate.
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)CNC</smiles> is 4-chloro-N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)C4=CC(=C(C(=C4)O)O)O)O)[O-]</smiles> is A  flavonoid oxoanion that is the conjugate base of myricitrin arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>OC(CCCCCCCC)CCCC/C=C/C=C/C=C/C(O)=O</smiles> is 12(r)-Hydroxyeicosatrienoic acid. It is also related to or classified as hydroxy fatty acid, polyunsaturated fatty acid.
The molecule <smiles>[O-]C(=O)Cc1ccc(Cl)cc1</smiles> is A monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of 4-chlorophenylacetic acid. It has the role of xenobiotic metabolite. Its functional parent is acetate. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CC[C@@H]1C(=O)N([C@@H](C(=O)N[C@H](CC(=O)O[C@H](C[C@H](/C=C(/C[C@@H](C(=O)N1)C)\\C)C)C)C2=CC=C(C=C2)O)CC3=C(NC4=CC=CC=C43)Br)C</smiles> is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it exhibits anti-tumour activity. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, an organobromine compound and a macrocycle.
The molecule <smiles>O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=C7C8=C(C(OC(C8)(C)C)(C)C)CC7=CC6C5C[C@@H]4CC3)C)(CC[C@@]29O[C@@H]1C(O9)(C)C)C</smiles> is Shearinine F. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C</smiles> is N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12</smiles> is A 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (8R)-8-hydroxynonanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is ascr#10. Its functional parent is (8R)-8-hydroxynonanoic acid. It is a conjugate acid of icas#10(1-). It is also related to or classified as monocarboxylic acid, 4-O-(1H-indol-3-ylcarbonyl)ascaroside, (omega-1)-hydroxy fatty acid ascaroside.
The molecule <smiles>NC(=O)OC[C@@H]1[C@H](NC(=O)C(=N/OCC([O-])=O)\c2csc(N)n2)C(=O)N1S(O)(=O)=O</smiles> is the  monocarboxylic acid anion formed by deprotonating carumonam at the carboxyl proton. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C(/C(=C/C(=O)O)/C(=O)O)C(=O)O</smiles> is the cis-isomer of aconitic acid. It has a role as a fundamental metabolite. It is a conjugate acid of a cis-aconitate(3-).
The molecule <smiles>O1C(CCC(O)C(C)C)(C=CC2=C1C=3C(N(C2=O)C)=CC=CC3)C</smiles> is Simulansine. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound, oxacycle.
The molecule <smiles>CC1=C(CCO)SC=[N+]1CC1=CN=C(C)N=C1N</smiles> is A primary alcohol that is 1,3-thiazol-3-ium substituted by (4-amino-2-methylpyrimidin-5-yl)methyl, methyl and 2-hydroxyethyl groups at positions 3, 4 and 5, respectively. 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 is also related to or classified as primary alcohol . It is also related to or classified as vitamin B1.
The molecule <smiles>CC(=O)NC(CCC(N)=O)C(O)=O</smiles> is A glutamine derivative with an acetyl group bound at the alpha-amino group. It has the role of human urinary metabolite.  It is also related to or classified as N(2)-acylglutamine . It is also related to or classified as N-acetyl-amino acid.
The molecule <smiles>C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)O)O)([C@@H](C)O)O)N)O</smiles> is a anthracycline antibiotic that is a cardiotoxic metabolite of carminomycin obtained by formal reduction of the carbonyl group. It has a role as a cardiotoxic agent, an antineoplastic agent and a drug metabolite. It is a member of p-quinones, an aminoglycoside antibiotic, an anthracycline antibiotic and a member of tetracenequinones. It derives from a carminomycin. It is a conjugate base of a (13R)-13-dihydrocarminomycin(1+). It derives from a hydride of a tetracene.
The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(Cl)cc1</smiles> is A chlorobenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-chlorobenzoic acid. Its functional parent is benzoyl-CoA. Its functional parent is 4-chlorobenzoic acid. It is a conjugate acid of 4-chlorobenzoyl-CoA(4-). It is also related to or classified as chlorobenzoyl-CoA, monochlorobenzenes.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-(4-chlorophenyl)-3-[(5R,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]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](CCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12</smiles> is A 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (6R)-6-hydroxyheptanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is ascr#1. It is a conjugate acid of icas#1(1-). It is also related to or classified as monocarboxylic acid, 4-O-(1H-indol-3-ylcarbonyl)ascaroside, (omega-1)-hydroxy fatty acid ascaroside.
The molecule <smiles>CC(=O)O[C@@H](CC/C=C/C1=CC=C(C=C1)O)CCC2=CC(=C(C=C2)O)O</smiles> is a diarylheptanoid that is (6E)-6-heptene substituted by an acetoxy group at position 3, a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3S-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of catechols and an acetate ester.
The molecule <smiles>O1C2=C(C(O)=CC(OC)=C2OC)C(=O)C=C1C3=CC=C(OC)C=C3</smiles> is 5-Hydroxy-4',7,8-trimethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H](O[C@H]([C@@H]([C@H]2O)O)C)OC=3C(C=4C(=CC(=CC4OC3C5=CC(=C(C(=C5)O)O)O)O)O)=O</smiles> is A glycosyloxyflavone that is myricetin in which the hydroxy group at position 3 has been converted to the corresponding beta-D-glucosyl-(1->2)-alpha-L-rhamnoside. Its functional parent is myricetin. It is a conjugate acid of myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside](1-). It is also related to or classified as glycosyloxyflavone .
The molecule <smiles>C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12</smiles> is 3,3'-diindolylmethane. It has the role of antineoplastic agent. It has the role of P450 inhibitor. It is also related to or classified as indoles.
The molecule <smiles>CC[C@H](C)[C@H]([NH3+])C(O)=O</smiles> is the L-enantiomer of isoleucinium. It has the role of Saccharomyces cerevisiae metabolite. It has the role of plant metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of L-isoleucine. It is also related to or classified as isoleucinium .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCCCC)O)O)O</smiles> is a mannosylinositol phosphorylceramide compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 of the C24 very-long-chain fatty acid. It derives from an Ins-1-P-Cer(t20:0/2-OH-24:0).
The molecule <smiles>OC(=O)CNc1ccccc1</smiles> is A glycine carrying an N-phenyl substituent. It has the role of allergen. It is also related to or classified as non-proteinogenic alpha-amino acid.
The molecule <smiles>[H]N(CC[N+]([H])([H])Cc1ccccc1)Cc1ccccc1</smiles> is benzathine(1+). It is a conjugate acid of benzathine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>N[C@@H](Cc1cc(c(O)c(c1)[N+]([O-])=O)[N+]([O-])=O)C(O)=O</smiles> is A non-proteinogenic L-alpha-amino acid that is L-tyrosine substituted by nitro groups at positions 3 and 5. It is also related to or classified as L-tyrosine derivative, C-nitro compound, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CC[C@H](/C=C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)[O-])O)O)O</smiles> is an icosanoid anion resulting from the removal of a proton from the carboxy group of resolvin E1; major species at pH 7.3. It has a role as a human xenobiotic metabolite and an anti-inflammatory agent. It is an icosanoid anion, a hydroxy fatty acid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a resolvin E1.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H](O[C@H]([C@@H]([C@H]2O)O)C)OC=3C(C=4C(=CC(=CC4OC3C5=CC(=C(C(=C5)O)O)O)[O-])O)=O</smiles> is A flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside]. The major species at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>Oc1cc(Cl)c(O)cc1Cl</smiles> is A dichlorohydroquinone that is hydroquinone substituted by chloro groups at positions 2 and 5 respectively. It has the role of bacterial xenobiotic metabolite. It is also related to or classified as dichlorohydroquinone.
The molecule <smiles>C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O</smiles> is a monocarboxylic acid that is perfluorinated butyric acid. It has a role as a chromatographic reagent, a xenobiotic and an environmental contaminant. It derives from a butyric acid.
The molecule <smiles>OC1=CC=C(CC2=C(Br)C(Br)=C(Br)N2)C=C1</smiles> is A member of the class of pyrroles that is 1H-pyrrole substituted by 4-hydroxybenzyl, bromo, bromo and bromo groups at positions 2, 3, 4 and 5, respectively. It is a natural product isolated from the bacterium Pseudoalteromonas strain J010. It has the role of antibacterial agent. It has the role of bacterial metabolite.  It is also related to or classified as phenols . It is also related to or classified as organobromine compound . It is also related to or classified as pyrroles.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@@H]1CN(C)C(=O)CN3CCOCC3)[C@H](C)CO</smiles> is N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(4-morpholinyl)acetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O[C@@H]1CC[NH2+][C@@H]1C([O-])=O</smiles> is the zwitterion formed from cis-3-hydroxy-L-proline by proton transfer from the carboxy group to the ring nitrogen. It is the predominant species at physiological pH. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>NC(N[C@@H](C(O)=O)C1=CC=CC=C1)=O</smiles> is A member of the class of ureas that is N-carbamoylglycine in which the pro-R hydrogen has been replaced by a phenyl group. Its functional parent is N-carbamoylglycine. Its functional parent is D-alpha-phenylglycine. It is a conjugate acid of N-carbamoyl-D-phenylglycine(1-). It is also related to or classified as monocarboxylic acid, ureas.
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]2C(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)O)O</smiles> is an oligosaccharide sulfate consisting of 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose and 2-O-sulfo-alpha-L-idopyranuronic acid joined in sequence by a (1->4) glycosidic bond. It is an oligosaccharide sulfate, a member of sulfamic acids, a monocarboxylic acid and a disaccharide derivative.
The molecule <smiles>O1C(C2=C(OC)C=CC=C2OC)=CC(=O)C3=C1C=CC(OC)=C3O</smiles> is Zapotinin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COC(/C=C/C2=CC=C(C(=C2)O)O)=O)O)O)O)O[C@H]3[C@@H](O[C@H]([C@@H]([C@H]3O)O)C)OC=4C(C=5C(=CC(=CC5OC4C6=CC(=C(C(=C6)O)O)O)O)O)=O</smiles> is A glycosyloxyflavone that is myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside] in which the hydroxy group at position 6 of the glucosyl group has been acylated by a caffeoyl [(1E)-1-(3,4-dihydroxyphenyl)-3-oxoprop-1-en-3-yl] group. Its functional parent is myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside]. It is a conjugate acid of myricetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside](1-). It is also related to or classified as glycosyloxyflavone .
The molecule <smiles>OCCCCO</smiles> is A butanediol that is butane in which one hydrogen of each of the methyl groups is substituted by a hydroxy group. A colourless, water-miscible, viscous liquid at room temperature (m.p. 16degreeC) with a high boiling point (230degreeC), it is mainly used for the production of other organic chemicals, particularly the solvent oxolane (also known as tetrahydrofuran or THF). It has the role of protic solvent. It has the role of prodrug. It has the role of neurotoxin. It is also related to or classified as glycol . It is also related to or classified as butanediol .
The molecule <smiles>C1C(OC2=CC=CC=C2O1)CNC(=O)C3=CC=C(C=C3)Cl</smiles> is 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CC(=O)OC1=CC=C(C=C1)/C=C/C(=O)OC</smiles> is a phenyl acetate obtained by the formal condensation of the hydroxy group of trans-4-coumaric acid with acetic acid. It is a cinnamate ester and a member of phenyl acetates. It derives from a trans-4-coumaric acid.
The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)C(=O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A keto-disaccharide consisting of alpha,alpha-trehalose with the keto group at the 3-position. It is also related to or classified as glycosyl glycoside, keto-disaccharide.
The molecule <smiles>[H]C(=O)c1ccc(O)cc1O</smiles> is A dihydroxybenzaldehyde that is resorcinol which has been substituted by a formyl group para to one of the hydroxy groups. It is also related to or classified as dihydroxybenzaldehyde .
The molecule <smiles>N[C@@H](CCCCNC(O)=O)C(O)=O</smiles> is an L-lysine derivative consisting of L-lysine carrying a carboxy substituent at the N(6)-position. It is also related to or classified as L-lysine derivative, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C(=O)([C@H](N)C=1C=CC=CC1)O</smiles> is the R stereoisomer of alpha-phenylglycine. It is also related to or classified as alpha-phenylglycine .
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4CC4</smiles> is N-[(5R,6S,9R)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-fluorobenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(=O)(N)NC(=O)[O-]</smiles> is an organic anion resulting from the deprotonation of the carboxy group of urea-1-carboxylic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a urea-1-carboxylic acid.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C</smiles> is (3S,9S,10R)-16-(dimethylamino)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN1C=C(C(=O)NC2=CC=CC=C2OC2=C(C=C(C=C2)C(F)(F)F)C(F)(F)F)C(=N1)C(F)F</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of 3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid with the amino group of 2-[2,4-bis(trifluoromethyl)phenoxy]aniline. It is a fungicide developed by Shandong United Pesticide Industry Co. that demonstrates effective control against soybean rust, corn rust, and wheat powdery mildew. It has the role of fungicide. It has the role of EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor. It is also related to or classified as secondary carboxamide .    It is also related to or classified as organofluorine compound . It is also related to or classified as aromatic ether, pyrazole pesticide, (trifluoromethyl)benzenes.
The molecule <smiles>C(=O)([C@@H](N)CS)N[C@H](C(=O)N[C@H](C(=O)O)CCC(N)=O)CCSC</smiles> is A tripeptide composed of L-cysteine, L-methionine and L-glutamine joined in sequence by peptide linkages. Its functional parent is L-methionine. Its functional parent is L-cysteine. Its functional parent is L-glutamine. It is also related to or classified as tripeptide .
The molecule <smiles>C[C@H]1C/C=C/C=C\\C[C@H](CCC[C@H](C[C@H](OC(=O)C[C@H]([C@H]([C@@H]([C@H]([C@@H]1O)C)O)C)O)[C@H](C)[C@@H](/C=C(\\C)/C=C/C=C/C=C/C=C/C=C/C[C@@H](/C=C(\\C)/CCC(=O)O)O)O)O)OC</smiles> is a macrolide antibiotic isolated from the culture broth of the myxobacterium Sorangium cellulosum and has been found to be active against Gram-positive bacteria. It has a role as a metabolite and an antibacterial agent. It is a hydroxy monocarboxylic acid and a macrolide antibiotic.
The molecule <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)COC)OC[C@H]1C)C)OC)C</smiles> is 2-methoxy-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1[C@@]2([C@H](O)CC3=CC=C(N3[C@@H]4[C@H]1[C@H](N5C(C)=CC=C5[C@H]24)C)C)[C@@H](O)C</smiles> is Bipolamine E. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound.