mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC(=C(C=C4)O)O)O)O)O)O</smiles> is a quercetin O-glycoside that is quercetin attached to a beta-L-rhamnopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a metabolite. It is a monosaccharide derivative, a tetrahydroxyflavone, a beta-L-rhamnoside, a quercetin O-glycoside and a member of flavonols. It derives from a beta-L-rhamnopyranose.
The molecule <smiles>OC(=O)CCc1ccc(O)c(O)c1</smiles> is A monocarboxylic acid that is 3-phenylpropionic acid substituted by hydroxy groups at positions 3 and 4. Also known as dihydrocaffeic acid, it is a metabolite of caffeic acid and exhibits antioxidant activity. It has the role of antioxidant. It has the role of human xenobiotic metabolite. Its functional parent is 3-phenylpropionic acid. It is a conjugate acid of 3-(3,4-dihydroxyphenyl)propanoate. It is also related to or classified as (dihydroxyphenyl)propanoic acid.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)OP(=O)(O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N</smiles> is an aminoglycoside phosphate. It derives from a kanamycin A. It is a conjugate base of a kanamycin A 3'-phosphate(2+).
The molecule <smiles>NC(=O)NC(O)=O</smiles> is A member of the class of ureas that is urea in which one of the hydrogens has been replaced by a carboxy group. It is a conjugate acid of urea-1-carboxylate. It is also related to or classified as ureas.
The molecule <smiles>OC(=O)CC(O)(CC(O)=O)C(O)=O.CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1</smiles> is the citrate salt of sildenafil. It has the role of vasodilator agent. It has the role of EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor. It is also related to or classified as citrate salt.
The molecule <smiles>CCCCCC/C=C\\CCCCCCCCC[C@H](CC(=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 an (R)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,13Z)-3-hydroxyicosenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (3R,13Z)-3-hydroxyicosenoyl-CoA.
The molecule <smiles>CCCCCCCC1=CC(=O)C2=CC=CC=C2N1O</smiles> is an inhibitor of the mitochondrial respiratory chain at cytochrome bc1 and of photosynthetic electron flow immediately before cytochrome b559. It is a monohydroxyquinoline and a quinoline N-oxide.
The molecule <smiles>CN=C=S</smiles> is an isothiocyanate having a methyl group attached to the nitrogen. It is also the active nematicide of the pronematicide metam-sodium. It has a role as a fumigant, a nematicide and a lachrymator.
The molecule <smiles>OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)COP(O)(O)=O</smiles> is the 1-O-phospho derivative of galactitol. It has the role of Escherichia coli metabolite. Its functional parent is galactitol. It is a conjugate acid of galactitol 1-phosphate(2-). It is also related to or classified as alditol 1-phosphate, hexitol phosphate, galactitol derivative.
The molecule <smiles>OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is dianion of sucrose 6(F)-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>O=C1C=CC(=O)[C@H](O)C(=C[C@H](CC=C[C@@H]2[C@@]13C(=O)N[C@@H]4[C@@]3([C@](C=5NC=6C=CC=CC6C5C4)(CC2)C)C)C)C</smiles> is Penochalasin I. It is also related to or classified as organonitrogen heterocyclic compound, organic heterotetracyclic compound.
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[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO)O[C@@H]6[C@@H]([C@H]([C@@H](O[C@H]6O[C@@H]7[C@@H]([C@H]([C@@H](O[C@H]7O[C@H]8[C@H]([C@@H](O[C@H]([C@@H]8O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)OCCN)NC(=O)C)O)C)O)O)C)O)O)NC(=O)C)O)C)O)O)O)O)O</smiles> is the 2-aminoethyl glycoside of an amino decasaccharide made of two alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc repeating units of the Shigella flexneri serotype 2a specific polysaccharide linked (1->2).
The molecule <smiles>OC(=O)c1ccc(cc1)[N+]([O-])=O</smiles> is A nitrobenzoic acid having the nitro group at the 4-position. Its functional parent is benzoic acid. It is a conjugate acid of 4-nitrobenzoate. It is also related to or classified as nitrobenzoic acid.
The molecule <smiles>C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)O[N+](=O)[O-])O[N+](=O)[O-]</smiles> is a nitrate ester and a glucitol derivative. It has a role as a vasodilator agent and a nitric oxide donor.
The molecule <smiles>OS(O)(=O)=O.CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12</smiles> is indinavir sulfate. Its functional parent is indinavir. It is also related to or classified as azaheterocycle sulfate salt.
The molecule <smiles>CC1=CC(=C(N1C2=CC=CC=C2)C)/C=C/C3=[N+](C4=C(C=C3)C=C(C=C4)N(C)C)C</smiles> is a quinolinium ion that is 1-methylquinolinium substituted by dimethylamino group at position 6 and a (E)-2-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)ethenyl at position 2. It is a anthelminthic drug active against pinworms. The salts of pyrvinium can also be used as anticancer agents. It has a role as an antineoplastic agent and an anthelminthic drug.
The molecule <smiles>S(OC\C(=C\CC\C(=C\CC/C(=C/CC/C(=C/CC\C(=C\CC\C(=C\CC\C(=C\CCC(CCC/C(=C/CC1=C(C(=O)C=2C(C1=O)=CC=CC2)C)/C)C)\C)\C)\C)/C)/C)\C)\C)(O)(=O)=O</smiles> is Sulfated Dihydromenaquinone-9. It is a conjugate acid of omega-sulfo-beta-dihydromenaquinone-9.   It is also related to or classified as organosulfonic acid . It is also related to or classified as 1,4-naphthoquinones, menaquinones.
The molecule <smiles>Oc1ccc(CC(=O)N=[N+]=[N-])cc1[N+]([O-])=O</smiles> is an azide carrying a (4-hydroxy-3-nitrophenyl)acetyl substituent. Its functional parent is phenylacetic acid. It is also related to or classified as azide . It is also related to or classified as 2-nitrophenols.
The molecule <smiles>[NH3+]C[C@H]([NH3+])C([O-])=O</smiles> is an alpha-amino-acid cation that is the conjugate acid of 3-amino-L-alanine. It is a conjugate acid of 3-amino-L-alanine. It is a conjugate acid of 3-amino-L-alanine zwitterion. It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(=O)/C=C/C2=CC(O)=C(OC)C=C2)C(O)=O</smiles> is Isoferuloyl C1-glucuronide. Its functional parent is hydroxycinnamic acid. It is also related to or classified as glycoside .
The molecule <smiles>[H][C@@]12[C@H](O)CCN1CC=C2COC(=O)[C@@](O)(C(C)C)[C@H](C)O</smiles> is indicine. It is also related to or classified as carboxylic ester . It is also related to or classified as pyrrolizines.
The molecule <smiles>[C@@H]1([C@H](C([C@H]([C@@H](C1O)O)O)OP(=O)([O-])[O-])O)O</smiles> is a organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 1D-myo-inositol 6-phosphate. It is an inositol phosphate oxoanion and a myo-inositol phosphate(2-). It is a conjugate base of a 1D-myo-inositol 6-phosphate.
The molecule <smiles>S1[C@]2(NC(=O)[C@](SC)(CC3=C(O)C=CC=C3)NC2=O)CC=4[C@H]1[C@@H](O)C=CC4</smiles> is Eutypellazine O. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO</smiles> is an optically inactive hexitol having meso-configuration. It has the role of metabolite. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is also related to or classified as hexitol .
The molecule <smiles>Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1</smiles> is A sulfonamide consisting of pyridine with a 4-aminobenzenesulfonamido group at the 2-position. It has the role of antiinfective agent. It has the role of xenobiotic. It has the role of dermatologic drug. It has the role of environmental contaminant. 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 pyridines, substituted aniline, sulfonamide antibiotic.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@@H](CO)O</smiles> is a 3-acyl-sn-glycerol in which the acyl group is (9Z)-octadec-9-enoyl. It is a 3-acyl-sn-glycerol and a 1-oleoylglycerol. It derives from an oleic acid.
The molecule <smiles>CP([O-])(=O)CCC([NH3+])C([O-])=O</smiles> is conjugate base of phosphinothricin arising from deprotonation of the phosphinate function. It is also related to or classified as organic anion.
The molecule <smiles>NC(C(N)=O)c1ccc(O)cc1</smiles> is the amino acid amide that is the amide of 2-(p-hydroxyphenyl)glycine. Its functional parent is glycinamide. It is also related to or classified as amino acid amide.
The molecule <smiles>C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O</smiles> is an oxo dicarboxylic acid that consists of 4-hydroxycyclohexa-2,5-diene-1-carboxylic acid substituted by a 2-carboxy-2-oxoethyl group at position 1. It has a role as a plant metabolite and an Escherichia coli metabolite. It is a conjugate acid of a prephenate(2-) and a (1s,4s)-prephenate(2-).
The molecule <smiles>O(C1=C2C(=C(CCNC)C(OC)=C1OC)C=CC=3C2=CC(OC)=C(OC)C3)C</smiles> is A phenanthrene substituted by a 2-(methylamino)ethyl group at position 1 and by methoxy groups at positions 2,3,4,6 and 7, respectively. It is a plant metabolite isolated from Annona purpurea and Fagonia olivieri. It has the role of plant metabolite.   It is also related to or classified as polyether . It is also related to or classified as phenanthrenes, aromatic ether, secondary amino compound, phenanthrene alkaloid.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O</smiles> is a disacccharide consisting of beta-D-galactopyranose and alpha-D-glucopyranose linked in sequence by a (1->3) glycosidic bond. It derives from a beta-D-galactose and an alpha-D-glucose.
The molecule <smiles>CCOC(=O)CCCC(=O)OCC</smiles> is a diester obtained by the formal condensation of carboxy groups of glutaric acid with two molecules of ethanol respectively. It has a role as a metabolite. It derives from a glutaric acid.
The molecule <smiles>OCCOCn1cc(Cc2ccccc2)c(=O)[nH]c1=O</smiles> is A pyrimidone that is uracil which is substituted by a 2-hydroxyethoxymethyl group at position 1 and a benzyl group at position 5. Its functional parent is uracil. It is also related to or classified as primary alcohol .  It is also related to or classified as hydroxyether . It is also related to or classified as pyrimidone.
The molecule <smiles>O1C2=C(C(O)=C(C(O)=C2C)CC=C(C)C)C(=O)C3=C1C=CC(=C3O)CC=C(C)C</smiles> is A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1,3 and 8, prenyl groups at positions 2 and 7, and a methyl group at position 4. It has the role of plant metabolite. It is also related to or classified as polyphenol, xanthones.
The molecule <smiles>C(Cl)Cl</smiles> is a member of the class of chloromethanes that is methane in which two of the hydrogens have been replaced by chlorine. A dense, non-flammible colourless liquid at room temperature (b.p. 40℃, d = 1.33) which is immiscible with water, it is widely used as a solvent, a paint stripper, and for the removal of caffeine from coffee and tea. It has a role as a polar aprotic solvent, a carcinogenic agent and a refrigerant. It is a member of chloromethanes and a volatile organic compound.
The molecule <smiles>CC1=CCC(=O)O1</smiles> is an angelica lactone and a butenolide. It derives from a but-3-en-4-olide. It is a tautomer of a beta-angelica lactone.
The molecule <smiles>N(C(N)=O)/C=C(\C(O)=O)/C</smiles> is A monocarboxylic acid resulting from the formal 1,4-addition of one of the amino groups of urea to methacrylic acid (the Z isomer), or by the hydrolytic ring cleavage of uracil. Its functional parent is uracil. Its functional parent is methacrylic acid. It is a conjugate acid of (Z)-2-methylureidoacrylate. It is also related to or classified as monocarboxylic acid, ureas.
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=C(NC6=O)N)O)O)O)O)N=C(NC2=O)N</smiles> is a purine ribonucleoside 5'-tetraphosphate compound having 5'-guanosyl residues at the P(1)- and P(4)-positions. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a guanosine 5'-phosphate and a purine ribonucleoside 5'-tetraphosphate. It is a conjugate acid of a P(1),P(4)-bis(5'-guanosyl) tetraphosphate(4-).
The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1CC=2C3=C(C=CC=C3)NC2)C[C@@]45O[C@@H]4NC6=C5C=CC=C6</smiles> is Fellutanine A epoxide. 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](CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O)O</smiles> is a diester resulting from the formal sequential esterification of the hydroxy group of one molecule of (3R)-3-hydroxybutyric acid with the carboxy group of a second, followed by the esterification of the hydroxy group of the product with the carboxy group of a third molecule of (3R)-3-hydroxybutyric acid. Isolated from the Japanese inedible mushroom Hypoxylon truncatum and also the sponge-derived actinomycete Micromonospora sp. RV43. It has a role as a fungal metabolite. It is a diester and a (3R)-3-hydroxybutanoic acid oligomer. It is a conjugate acid of a (3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoate.
The molecule <smiles>P(OC[C@@H](COC(CCCCCCC)=O)O)(=O)(OCC[N+](C)(C)C)[O-]</smiles> is 1-octanoyl-sn-glycero-3-phosphocholine zwitterion. Its functional parent is octanoate. It is also related to or classified as 1-O-acyl-sn-glycero-3-phosphocholine . It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCCCCCCCCCC[C@H]([C@H](CO)N)O</smiles> is a sphingoid obtained by formal hydrogenation of the C=C bond of hexadecasphingosine. It is a sphingoid and an aminodiol. It derives from a hexadecasphing-4-enine. It is a conjugate base of a hexadecasphinganine(1+).
The molecule <smiles>O=C/1N[C@H](C(=O)N\C1=C/C=2C3=C(C=CC(=C3)C[C@H](O)C(OC)(C)C)NC2C(C=C)(C)C)C</smiles> is Rubrumline B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(CCCCCCCCC)CC\C=C\[C@@H]1[C@@H](NC(=O)CCCCCCCCCCC)COP(=O)(O1)[O-]</smiles> is N-lauroyl-heptadecasphingosine-1,3-cyclophosphate(1-). Its functional parent is N-lauroyl-heptadecasphingosine-1-phosphoethanolamine zwitterion. Its functional parent is N-acylheptadecasphingosine. It is also related to or classified as N-(acyl)-sphingosyl-1,3-cyclicphosphate(1-) . It is also related to or classified as organic molecular entity.
The molecule <smiles>C([C@@H](C(=O)O)N)OP(=O)(O)O</smiles> is the L-enantiomer of O-phosphoserine. It has a role as an EC 1.4.7.1 [glutamate synthase (ferredoxin)] inhibitor, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, an EC 2.5.1.49 (O-acetylhomoserine aminocarboxypropyltransferase) inhibitor, an EC 4.3.1.10 (serine-sulfate ammonia-lyase) inhibitor and a mouse metabolite. It is a conjugate acid of an O-phosphonato-L-serine(2-). It is an enantiomer of an O-phospho-D-serine.
The molecule <smiles>C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> is a glycosyloxyisoflavone that is daidzein attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It is used in the treatment of alcohol dependency (antidipsotropic). It has a role as a plant metabolite. It is a hydroxyisoflavone, a monosaccharide derivative and a 7-hydroxyisoflavones 7-O-beta-D-glucoside. It derives from a daidzein.
The molecule <smiles>C(CCCCCCCCC)CC\C=C\[C@@H](O)[C@@H](NC(=O)CCCCCCCCCCC)COP(OCC[NH3+])(=O)[O-]</smiles> is N-lauroyl-heptadecasphingosine-1-phosphoethanolamine zwitterion. Its functional parent is dodecanoate. It is also related to or classified as N-(acyl)-sphingosylphosphoethanolamine zwitterion . It is also related to or classified as ceramide phosphoethanolamine zwitterion . It is also related to or classified as organic molecular entity.
The molecule <smiles>COc1c(C)ccc(CCCCC(O)=O)c1OC</smiles> is A monocarboxylic acid consisting of valeric acid having a 2,3-dimethoxy-4-methylphenyl group attached to C-5. Its functional parent is valeric acid. It is a conjugate acid of 5-(2,3-dimethoxy-4-methylphenyl)pentanoate. It is also related to or classified as monocarboxylic acid.
The molecule <smiles>C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N</smiles> is a hydroxykynurenine that is kynurenine substituted by a hydroxy group at position 3. It has a role as a human metabolite.
The molecule <smiles>C=1C(N(C(N(C1C(F)(F)F)C)=O)C=2C=C(C(=CC2)Cl)C(=O)OC(C(OCC=C)=O)(C)C)=O</smiles> is an organofluorine compound that is 1-methyl-6-(trifluoromethyl)pyrimidine-2,4(1H,3H)-dione substituted by a 4-chloro-3-({[2-methyl-1-oxo-1-(prop-2-en-1-yloxy)propan-2-yl]oxy}carbonyl)phenyl group at position 3. It is a herbicide which inhibits the protoporphyrinogen-oxidase enzyme in plant chloroplasts, resulting in rapid knockdown of various broadleaf and grass weeds. It has the role of herbicide. It has the role of EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. Its functional parent is uracil.  It is also related to or classified as organofluorine compound . It is also related to or classified as diester . It is also related to or classified as benzoate ester, olefinic compound, monochlorobenzenes.
The molecule <smiles>C([C@@H]1O[C@@](CC1)(C=C)C)(O)(C)C</smiles> is A monoterpenoid that is 2-(2-hydroxypropan-2-yl)oxolane carying additional methyl and vinyl substituents both located at position 5 (the 2R,5S-diastereomer).  It is also related to or classified as tertiary alcohol . It is also related to or classified as monoterpenoid, oxolanes, olefinic compound.
The molecule <smiles>C[C@@]12CCC(=O)OC(C1=CC[C@]3([C@H]2C[C@@]4(C(=C)[C@]3(C(=O)[C@@](C4=O)(C)O)C(=O)OC)C)C)(C)C</smiles> is a meroterpenoid found in Penicillium rubrum and has been shown to exhibit inhibitory activity against caspase-1. It has a role as a cysteine protease inhibitor and a Penicillium metabolite. It is a cyclic terpene ketone, a meroterpenoid, an organic heterotetracyclic compound, a terpene lactone, a tertiary alcohol, a methyl ester, an epsilon-lactone, a beta-diketone and a tertiary alpha-hydroxy ketone.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10NC(C)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10NC(C)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino oligosaccharide that is a nonadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked (1->3) and (1->6) two N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear octasaccharide units. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>CN(C)N=O</smiles> is N-nitrosodimethylamine. It has the role of geroprotector. It has the role of mutagen. It is also related to or classified as nitrosamine .
The molecule <smiles>CN1C(C(=O)NC2=CC=CC=C2C1=O)CC3=CC=CC=C3</smiles> is a 1,4-benzodiazepinone that is 3,4-dihydro-1,4-benzodiazepine-2,5-dione substituted at position 4 by a methyl group and at position 3 by a benzyl group.
The molecule <smiles>CS(=O)CCC(C(=O)O)N</smiles> is the S-oxide derivative of methionine. It is a biomarker of oxidative stress. It has a role as a biomarker and a human metabolite.
The molecule <smiles>Cc1cccc2sc3nncn3c12</smiles> is A triazolobenzothiazole that is [1,2,4]triazolo[3,4-b][1,3]benzothiazole which is substituted at position 5 by a methyl group. A fungicide used for the control of rice blast, it is not approved for use within the European Union. It has the role of melanin synthesis inhibitor. It has the role of antifungal agrochemical. It is also related to or classified as triazolobenzothiazole.
The molecule <smiles>C([C@H](CC[Se+](C)C)[NH3+])([O-])=O</smiles> is an alpha-amino-acid cation resulting from the transfer of a proton from the carboxy to the amino group of Se-methyl-L-selenomethionine. Major species at pH 7.3. Its functional parent is L-selenomethionine zwitterion. It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>Oc1cccc(CCCCCCCCCC2CC(=C)C(=O)O2)c1O</smiles> is A butan-4-olide having a methylidene group at the 3-position and a 9-(2,3-dihydroxyphenyl)nonyl substituent at the 5-position.  It is also related to or classified as catechols . It is also related to or classified as butan-4-olide.
The molecule <smiles>C[C@H](N)[C@@H](O)C1=CC=CC=C1</smiles> is an amphetamine that is propylbenzene substituted by a hydroxy group at position 1 and by an amino group at position 2 (the 1S,2S-stereoisomer). It has the role of central nervous system stimulant. It has the role of psychotropic drug. It has the role of plant metabolite. It is also related to or classified as amphetamines, phenethylamine alkaloid.
The molecule <smiles>COc1c(C)ccc(CCCCC([O-])=O)c1OC</smiles> is A  monocarboxylic acid anion that is the conjugate base of 5-(2,3-dimethoxy-4-methylphenyl)pentanoic acid, formed by proton loss from the carboxy group. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CC(=O)OC1=CC=C(C=C1)C(=O)OC</smiles> is a benzoate ester that is methyl benzoate substituted by an acetoxy group at position 4. It is a benzoate ester and a member of phenyl acetates.
The molecule <smiles>O=C(N[C@@H](CC1=CC=CC=C1)C(N)=O)[C@@H](NC(=O)C23CC4CC(C2)CC(C3)C4)CCCNC(=N)N</smiles> is A dipeptide formed from L-arginine and L-phenylalaninamide residues in which a hydrogen attached to the nitrogen of the alpha-amino group of the arginine residue has been replaced by a 1-adamantanecarbonyl group. It has been reported to be a potent and selective antagonist of neuropeptide FF (NPFF) receptors, but more recently found to be an agonist at both NPFF1R and the kisspeptin receptor (KISS1R). It has the role of neuropeptide FF receptor antagonist. It has the role of neuropeptide FF receptor agonist. It has the role of kisspeptin receptor agonist. Its functional parent is Arg-Ala. It is also related to or classified as dipeptide .
The molecule <smiles>O=C1[C@](O[C@H]2OC([C@@H]3[C@H]2[C@]1(C[C@H]4[C@@](C(C(=C)C)=CC[C@]34C)(CCC(=O)O)C)C)=O)(C(=O)OC)C</smiles> is Eupeniacetal B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>COC1=CC=C(C=C1)CCCOC(CN2C=CN=C2)C3=CC=C(C=C3)OC</smiles> is an ether that is 2-(1H-imidazol-1-yl)-1-(4-methoxyphenyl)ethanol in which the hydrogen of the hydroxy group has been substituted by a 3-(4-methoxyphenyl)propyl group. It has a role as a TRP channel blocker. It is a member of imidazoles, a monomethoxybenzene and an ether. It is a conjugate base of a SKF-96365 free base(1+).