mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H]C(=O)[C@@](O)(COP([O-])([O-])=O)[C@H](O)[C@H](O)CO</smiles> is dianion of D-hamamelose 2(1)-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>OC(=O)C(=O)Nc1ccccc1C(O)=O</smiles> is 2-(oxaloamino)benzoic acid. Its functional parent is anthranilic acid. It is also related to or classified as (oxaloamino)benzoic acid.
The molecule <smiles>O=C(O[C@H]1[C@]2(O[C@@]([C@@H]1O)(O[C@@H]([C@@]2(O)C(=O)O)C(=O)O)CC/C(=C/C(CC3=CC=CC=C3)C)/C)C(=O)O)/C=C/[C@H](C[C@H](CC)C)C</smiles> is Squalestatin S5. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C(C([O-])=O)C/C=C\C/C=C\CC1C(C/C=C\C/C=C\C/C=C\CC)O1</smiles> is A docosanoid anion that is the conjugate base of (4Z,7Z,13Z,16Z,19Z)-10,11-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate.   It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as epoxydocosapentaenoate, docosanoid anion.
The molecule <smiles>FC1(F)N(C(F)(F)C(F)(F)C1(F)F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F</smiles> is perfluoro-N-cyclohexylpyrrolidine. Its functional parent is N-cyclohexylpyrrolidine. It is also related to or classified as organofluorine compound .
The molecule <smiles>[H]O[Mo](=O)(=O)O[H]</smiles> is molybdic acid. It is a conjugate acid of hydrogenmolybdate. It is also related to or classified as molybdenum oxoacid.
The molecule <smiles>OCC(=O)[C@H](O)[C@@H](O)COP([O-])([O-])=O</smiles> is an organophosphate oxoanion that is the dianion of L-xylulose 5-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has the role of fundamental metabolite. It is also related to or classified as organophosphate oxoanion.
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](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is beta-D-GalpNAc-(1->4)-D-GlcpNAc with beta configuration at the reducing-end anomeric centre. It has the role of epitope. It is also related to or classified as beta-D-GalpNAc-(1->4)-D-GlcpNAc .
The molecule <smiles>O=C1C2=C(O)C=3C(=C(OC)C=C(C3)OC)C(=C2COC1C)O[C@@H]4O[C@@H]([C@@H](OC)[C@@H]([C@H]4O)O)CO</smiles> is 10-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-5-hydroxy-7,9-dimethoxy-3-methyl-1H-benzo[g]isochromen-4-one. It is also related to or classified as glycoside . It is also related to or classified as benzochromenone.
The molecule <smiles>C=12C(C=3C=CC=CC3F)=NCC(N(C1C=CC(=C2)[N+](=O)[O-])C)=O</smiles> is A 1,4-benzodiazepinone that is nitrazepam substituted by a methyl group at position 1 and by a fluoro group at position 2'. It is a potent hypnotic, sedative, and amnestic drug used to treat chronic insomnia. It has the role of anxiolytic drug. It has the role of sedative. It has the role of GABAA receptor agonist.   It is also related to or classified as monofluorobenzenes . It is also related to or classified as 1,4-benzodiazepinone, C-nitro compound.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc3C[C@@H](C([O-])=O)\[N+](=C/C=C4C[C@H](NC(=C\4)C(O)=O)C(O)=O)c3cc2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is Betanin. Its functional parent is betanidin.  It is also related to or classified as glycoside . It is also related to or classified as betalain.
The molecule <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\CC1C(C/C=C\C/C=C\CC)O1</smiles> is A docosanoid anion that is the conjugate base of (4Z,7Z,10Z,16Z,19Z)-13,14-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate.   It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as epoxydocosapentaenoate, docosanoid anion.
The molecule <smiles>[H]C(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of D-allose 6-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1C(C=2C(=C3C(=CC2CC1(O)C)C=C(C=C3O)O)O)=O</smiles> is A member of the class of anthracenones that is 3,4-dihydroanthracen-1(2H)-one which carries a methyl group at position 3 and hydroxy groups at positions 3, 6, 8, and 9, respectively. It has the role of Aspergillus metabolite.  It is also related to or classified as polyketide . It is also related to or classified as tertiary alcohol . It is also related to or classified as phenols . It is also related to or classified as anthracenone, beta-hydroxy ketone.
The molecule <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC</smiles> is an anthracycline that is aklavinone having a 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl residue attached at position 4 via a glycosidic linkage. It has the role of metabolite. Its functional parent is aklavinone. It is also related to or classified as methyl ester . It is also related to or classified as p-quinones, deoxy hexoside, aminoglycoside, anthracycline antibiotic, tetracenequinones, monosaccharide derivative.
The molecule <smiles>O=C(NC1C(O)C(O)C(OC2OC(CCC2N)CN)C(C1)N)[C@@H](O)CCN</smiles> is AHB-Gentamine-C1a. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>NNc1nncc2ccccc12</smiles> is the 1-hydrazino derivative of phthalazine; a direct-acting vasodilator that is used as an antihypertensive agent. It has the role of vasodilator agent. It has the role of antihypertensive agent. It is also related to or classified as hydrazines . It is also related to or classified as phthalazines, azaarene, ortho-fused heteroarene.
The molecule <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\C/C=C\CC1C(C/C=C\CC)O1</smiles> is A docosanoid anion that is the conjugate base of (4Z,7Z,10Z,13Z,19Z)-16,17-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate.   It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as epoxydocosapentaenoate, docosanoid anion.
The molecule <smiles>[H][C@@]12Oc3cc(OC)c4c5CCC(=O)c5c(=O)oc4c3[C@]1([H])[C@@]1([H])O[C@@]1([H])O2</smiles> is aflatoxin B1 exo-8,9-epoxide. It has the role of human metabolite. It is also related to or classified as aflatoxin.
The molecule <smiles>[Na+].[O-]Cl</smiles> is an inorganic sodium salt in which hypochlorite is the counterion. It is used as a bleaching and disinfecting agent and is commonly found in household bleach. It has the role of bleaching agent. It has the role of disinfectant. It is also related to or classified as inorganic sodium salt.
The molecule <smiles>[C@]1(C(C(C(N1)=O)C(=O)C)=O)([C@H](CC)C)[H]</smiles> is A member of the class of pyrrolidin-2-ones that is 5-(butan-2-yl)pyrrolidine-2,4-dione carrying an additional acetyl group at position 3. A mycotoxin produced by various plant pathogenic fungi. It has the role of mycotoxin. It has the role of protein synthesis inhibitor. It has the role of human urinary metabolite. It is a conjugate acid of tenuazonic acid(1-).   It is also related to or classified as pyrrolidin-2-ones . It is also related to or classified as methyl ketone, beta-diketone.
The molecule <smiles>O[C@H]1C=C[C@@]2([C@H]3[C@]([C@@]4([C@H](/C(=C(\CCC=C(C)C)/C)/CC4)CC3)C)(C)CC[C@H]2C1(C)C)C</smiles> is 3beta-hydroxy-4beta-methylfusida-17(20)(16, 21-cis), 24-diene (3beta-hydroxy-protosta-17(20)(16, 21-cis), 24-diene). It is also related to or classified as triterpenoid .
The molecule <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC1C(CC)O1</smiles> is A docosanoid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate.   It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as epoxydocosapentaenoate, docosanoid anion.
The molecule <smiles>COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O</smiles> is A member of the class of 1,4-benzoquinones which is substituted by methoxy groups at positions 2 and 3, by a methyl group at positions 5, and by a 10-hydroxydecyl group at positions 6. Initially developed for the treatment of Alzheimer's disease, benefits were modest; it was subsequently found to be of benefit for the symptomatic treatment of Friedreich's ataxia. It has the role of ferroptosis inhibitor. It has the role of antioxidant. It is also related to or classified as 1,4-benzoquinones . It is also related to or classified as primary alcohol .
The molecule <smiles>CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C</smiles> is pheophytin a. It is a conjugate acid of pheophytin a(1-). It is also related to or classified as pheophytin .
The molecule <smiles>O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C6[C@]2(CC[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO)C6(C)C)[H])[H])C</smiles> is mogroside IIIE. It has the role of plant metabolite.  It is also related to or classified as beta-D-glucoside . It is also related to or classified as mogroside.
The molecule <smiles>O1[C@H]2C(=NCC[C@@H]12)C(O)(C/C=C/C=C/C(=C/C=C/CC)/C)C</smiles> is Nocarditriene.  It is also related to or classified as gitoxigenin . It is also related to or classified as organonitrogen heterocyclic compound.
The molecule <smiles>CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C</smiles> is A coumarin-derived antibiotic obtained from Streptomyces niveus. It has the role of antimicrobial agent. It has the role of antibacterial agent. It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It has the role of hepatoprotective agent. It has the role of Escherichia coli metabolite. It is a conjugate acid of novobiocin(1-).  It is also related to or classified as ether . It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as phenols . It is also related to or classified as hexoside . It is also related to or classified as carbamate ester, hydroxycoumarin, monosaccharide derivative.
The molecule <smiles>O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C7[C@]2(CC[C@H](O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O[C@@H]9O[C@@H]([C@@H](O)[C@H](O)[C@H]9O)CO)CO)C7(C)C)[H])[H])C</smiles> is mogroside VX. It has the role of plant metabolite.  It is also related to or classified as beta-D-glucoside . It is also related to or classified as mogroside.
The molecule <smiles>C1C[C@@]2([C@@]([C@@]3([C@@]1(CC(C=C3)=O)[H])C)(CC[C@@]4(C(=O)CC[C@@]24[H])C)[H])[H]</smiles> is A 3-oxo Delta(1)-steroid that is androst-1-ene substituted by oxo groups at positions 3 and 17. It has the role of human urinary metabolite. It is also related to or classified as 17-oxo steroid . It is also related to or classified as 3-oxo-Delta(1) steroid . It is also related to or classified as androstanoid.
The molecule <smiles>OC(=O)\C=C\CCCCCCCCCC</smiles> is 3-n-decyl acrylic acid. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>[O-]C(=O)CN(CCOCCOCCN(CC([O-])=O)CC([O-])=O)CC([O-])=O</smiles> is ethylene glycol bis(2-aminoethyl)tetraacetate. Its functional parent is ethylene glycol. It is also related to or classified as tetracarboxylic acid anion.
The molecule <smiles>CC(=O)N[C@@H](CSC1=CC=CC=C1)C([O-])=O</smiles> is an S-substituted N-acetyl-L-cysteinate that is the conjugate base of N-acetyl-S-phenyl-L-cysteine resulting from the deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as S-substituted N-acetyl-L-cysteinate .
The molecule <smiles>CCOC</smiles> is an ether that is the methyl ether derivative of ethanol. It has the role of Lewis base. Its functional parent is ethanol. It is also related to or classified as ether .
The molecule <smiles>ClC(Cl)(CCC[C@H](OC(=O)C=1N=C([C@H](O)COC(=O)C[C@@H](O)[C@@H](NC(=O)CCC)CC(C)C)SC1)[C@@H](C(=O)O[C@H](C=2SC=C(N2)C(=O)OC)C(O)(C)C)C)C</smiles> is Lyngbyabellin P. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>[H]O[Mo]([O-])(=O)=O</smiles> is A monovalent inorganic anion that consists of molybdic acid where one of the two OH groups has been deprotonated. It is a conjugate acid of molybdate. It is also related to or classified as molybdenum oxoanion, monovalent inorganic anion.
The molecule <smiles>C1=CC=C(C2=C1C(=CN2)C(C(C3=CNC=4C3=CC=CC4Cl)C(C(=O)[O-])=[NH2+])C(C(=O)[O-])=[NH2+])Cl</smiles> is A zwitterion that is derived from 3,4-bis(7-chloroindol-3-yl)-2,5-diiminohexanedioic acid by deprotonation of both carboxylic acid groups and protonation of both amino groups; major species at pH 7.3. It is also related to or classified as zwitterion .
The molecule <smiles>F[Mo-4](F)(F)(F)(F)(F)(F)F</smiles> is octafluoromolybdate(4-). It is also related to or classified as molybdenum coordination entity, perfluorometallate anion.
The molecule <smiles>S(OC1C(O)(COC1OC2C(O)C(O)C(OC2OC=3C=C4OC(=CC(=O)C4=C(O)C3)C5=CC=C(O)C=C5)COC(=O)C)CO)(O)(=O)=O</smiles> is [2-({6-[(acetyloxy)methyl]-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl}oxy)-4-hydroxy-4-(hydroxymethyl)oxolan-3-yl]oxidanesulfonic acid. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>COCCO</smiles> is A hydroxyether that is ethanol substituted by a methoxy group at position 2. It has the role of solvent. It has the role of protic solvent. It is also related to or classified as glycol ether.
The molecule <smiles>[O-]S(=O)(=O)Oc1ccccc1</smiles> is A phenyl sulfate oxoanion resulting from the removal of a proton from the hydrogen sulfate group of phenyl hydrogen sulfate. Major structure at pH 7.3. It is also related to or classified as phenyl sulfate oxoanion .
The molecule <smiles>O=C/1N(O)[C@H](C(=O)N\C1=C/C2=CC=C(OC/C=C(/CC[C@H](O)C(O)(C)C)\C)C=C2)C</smiles> is Janthinolide B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=CC=CC2=C1C(=CN2)C(C(C3=CNC=4C3=CC=CC4)C(C(=O)O)=N)C(C(=O)O)=N</smiles> is A member of the class of indoles obtained by dimerisation of 2-imino-3-(indol-3-yl)propanoic acid. An intermediate in the biosynthesis of violacein. It has the role of bacterial metabolite. Its functional parent is 2-imino-3-(indol-3-yl)propanoic acid.  It is also related to or classified as ketimine . It is also related to or classified as indoles, dicarboxylic acid.
The molecule <smiles>OS(=O)(=O)CCN1CCN(CC1)CCS(O)(=O)=O</smiles> is A Good's buffer substance, pKa = 6.8 at 20 degreeC. It is a conjugate acid of 2,2'-piperazine-1,4-diylbisethanesulfonate. It is also related to or classified as PIPES.
The molecule <smiles>C[C@H](OS([O-])(=O)=O)C([O-])=O</smiles> is an organosulfate oxoanion arising from deprotonation of the sulfo and carboxy groups of (S)-2-O-sulfolactic acid. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as organosulfate oxoanion .
The molecule <smiles>COC(=O)CCC(N)C(O)=O</smiles> is A glutamic acid derivative that is glutamic acid in which the carboxy group at position 5 has been replaced by a methoxycarbonyl group.  It is also related to or classified as methyl ester . It is also related to or classified as glutamic acid derivative, non-proteinogenic alpha-amino acid.
The molecule <smiles>Br[Au-](Br)(Br)Br</smiles> is tetrabromoaurate(1-). It is also related to or classified as gold coordination entity, perbromometallate anion.
The molecule <smiles>BrC1=C(OC)C(O)=C(O)C(=C1C)OC</smiles> is Alcalinaphenol E. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COC(=O)CCCCC</smiles> is the 21-O-hexanoyl derivative of hydrocortisone. Its functional parent is cortisol. 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(4) steroid . It is also related to or classified as hexanoate ester . It is also related to or classified as cortisol ester, glucocorticoid, 17alpha-hydroxy steroid, 20-oxo steroid.
The molecule <smiles>C1CCC1</smiles> is cyclobutane.  It is also related to or classified as cycloalkane . It is also related to or classified as cyclobutanes.
The molecule <smiles>C1=CC=CC2=C1C(=CN2)C(C(C3=CNC=4C3=CC=CC4)C(C(=O)[O-])=[NH2+])C(C(=O)[O-])=[NH2+]</smiles> is A zwitterion that is derived from 2,5-diimino-3,4-bis(indol-3-yl)hexanedioic acid by deprotonation of both carboxylic acid groups and protonation of both amino groups; major species at pH 7.3. It has the role of bacterial metabolite. It is also related to or classified as zwitterion .
The molecule <smiles>OC(=O)c1ccccc1[N+]([O-])=O</smiles> is A nitrobenzoic acid carrying the nitro substituent at position 2. Its functional parent is benzoic acid. It is a conjugate acid of 2-nitrobenzoate. It is also related to or classified as nitrobenzoic acid.
The molecule <smiles>C[C@@H](OS(O)(=O)=O)C(O)=O</smiles> is the (R)-enantiomer of 2-O-sulfolactic acid. It is a conjugate acid of (R)-2-O-sulfonatolactate(2-). It is also related to or classified as 2-O-sulfolactic acid .
The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC)C=C(C=C2)C=3OC=4C(C(=O)C3OC)=C(O)C(OC)=C(OC)C4)CO</smiles> is Chrysosplenin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O=C(\C=C\c1ccccc1)c1ccccc1</smiles> is the trans-isomer of chalcone. It has the role of EC 3.2.1.1 (alpha-amylase) inhibitor. It is also related to or classified as chalcone .
The molecule <smiles>O=C1C2=C(O)C3=C(OC)C(=CC=C3C=C2C(=O)C4=C1CC[C@@](C4)(O)C)C</smiles> is M-4. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>CC(OS(O)(=O)=O)C(O)=O</smiles> is 2-O-sulfolactic acid. Its functional parent is rac-lactic acid. It is also related to or classified as carboxyalkyl sulfate.
The molecule <smiles>C(COP(=O)(O)O)(=O)[H]</smiles> is A member of the class of aldehydes that is glycolaldehyde in which the hydroxy hydrogen has been replaced by a phospho group. Its functional parent is glycolaldehyde. It is a conjugate acid of glycolaldehyde phosphate(2-). It is also related to or classified as aldehyde . It is also related to or classified as monoalkyl phosphate.
The molecule <smiles>[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O</smiles> is A tetracarboxylic acid anion formed by deprotonation of all four carboxy groups in ethylenediaminetetraacetic acid (EDTA). It is also related to or classified as tetracarboxylic acid anion.
The molecule <smiles>COc1cc2CCn3c(cc4c(C=C)cncc4c3=O)-c2cc1O</smiles> is A member of the class of isoquinolinonaphthyridines that is 5,6-dihydroisoquinolino[2,1-b][2,7]naphthyridin-8-one bearing additional hydroxy, methoxy and vinyl substituents at positions 2, 3 and 12 respectively. It has the role of plant metabolite.  It is also related to or classified as phenols .  It is also related to or classified as isoquinolinonaphthyridine . It is also related to or classified as isoquinoline alkaloid, aromatic ether, benzopyridoquinolizidine derivative, olefinic compound.
The molecule <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A glycosylglucose consisting of D-glucose with undefined anomeric stereochemistry and an alpha-D-glucosyl residue attached at the 3-position. It is also related to or classified as glycosylglucose.
The molecule <smiles>CC(CO)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is an N-glycosylzeatin that is zeatin in which the hydrogen attached to the nitrogen at position 9 of the adenine moiety is replaced by a beta-D-ribofuranosyl group. It has the role of cytokinin. Its functional parent is N-ribosyl-N(6)-isopentenyladenine. It is also related to or classified as adenosines, N-glycosylzeatin.
The molecule <smiles>C=1(C=C(C(O)=CC1)O)C(CNCCCCCCNCC(C2=CC(=C(C=C2)O)O)O)O.S(O)(O)(=O)=O</smiles> is hexoprenaline sulfate. Its functional parent is hexoprenaline. It is also related to or classified as ethanolamine sulfate salt.
The molecule <smiles>C(COP(=O)([O-])[O-])(=O)[H]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of glycolaldehyde phosphate; major microspecies at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C6[C@]2(CC[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)CO)CO)C6(C)C)[H])[H])C</smiles> is mogroside IVX. It has the role of plant metabolite.  It is also related to or classified as beta-D-glucoside . It is also related to or classified as mogroside.
The molecule <smiles>S1C(C(NC(=O)C(N)CO)C1(C)C)(C)C</smiles> is 2-amino-3-hydroxy-N-(2,2,4,4-tetramethylthietan-3-yl)propanimidic acid. It is also related to or classified as saturated organic heteromonocyclic parent, organosulfur heterocyclic compound.
The molecule <smiles>OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A glycosylglucose consisting of two D-glucopyranose units connected by an alpha-(1->6)-linkage. It has the role of metabolite. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as glycosylglucose.
The molecule <smiles>O=C1N[C@@H](C(=O)N(C1=CC2=CC=CC=C2)C)CCCO</smiles> is Pinodiketopiperazine A. 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]1OC(O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A galactopyranose having D-configuration. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is also related to or classified as D-galactose . It is also related to or classified as galactopyranose .
The molecule <smiles>OC(=O)CCCCCCCCCCCCCCCC([2H])([2H])[2H]</smiles> is Margaric acid(d3). It is also related to or classified as long-chain fatty acid . It is also related to or classified as deuterated fatty acid.
The molecule <smiles>FC(F)(F)C12C(F)(F)C3(F)C(F)(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F</smiles> is perfluoro-1-methyladamantane. Its functional parent is 1-methyladamantane. It is also related to or classified as fluorocarbon . It is also related to or classified as adamantanes.
The molecule <smiles>[O-]C(=O)c1ccccc1[N+]([O-])=O</smiles> is 2-nitrobenzoate. Its functional parent is benzoate. It is also related to or classified as nitrobenzoate.
The molecule <smiles>O=C1C(C(=O)N)=CN(CCO)C(=C1)[C@@H](OC(=O)C)C2=CC=CC=C2</smiles> is Penipyridone E. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>ClC1=C2C3=C4C=5[C@@H](OC([C@@H]6[C@]3(O)[C@H](C6)C(C2)=C)(C)C)C7(OC)CC[C@@]8([C@@]([C@]7(C5NC4=C1)C)(CC[C@H]9[C@@]8%10O[C@@H]%10[C@@H](O)[C@H](O9)C(=C)C)C)O</smiles> is Penitrem H. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.