mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1[C@]2([C@]([C@]3([C@@](C(CC3)=O)(C1)C)[H])(CC[C@]4([C@@]2(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(O)=O)O)O)O)C)[H])[H])[H]</smiles> is A steroid glucosiduronic acid having etiocholanolone as the steroid component. It has the role of human xenobiotic metabolite. It has the role of marine xenobiotic metabolite. It has the role of human urinary metabolite. It has the role of human blood serum metabolite. It is a conjugate acid of etiocholanolone 3-glucuronide(1-). It is also related to or classified as 17-oxo steroid . It is also related to or classified as steroid glucosiduronic acid.
The molecule <smiles>S1SS[C@]23N([C@@H]4[C@@H](OC(=O)C)C=CC=C4C2)C([C@@](S1)(N(C)C3=O)CO)=O</smiles> is Acetylgliotoxin G. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>c1ccc2c[nH]cc2c1</smiles> is 2H-isoindole. It is also related to or classified as isoindole . It is also related to or classified as polycyclic heteroarene.
The molecule <smiles>O[C@@H]([C@H]([C@]1([C@@H]([C@H](C[C@@](O1)(C(=O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(C)=O)CO)O)O)O)NC(C)=O)[H])O)CO</smiles> is an amino trisaccharide consisting of N-acetyl-beta-D-galactosaminyl and 5-glycoloyl-alpha-neuraminyl residues linked respectively (1->4) and (2->3) to beta-D-galactose. It has the role of epitope. It is also related to or classified as amino trisaccharide.
The molecule <smiles>O=C(OC)CCCCCCCCCC(=CCCCCCC)C</smiles> is Methyl 11-metyloctadec-11-enoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>OC(=O)CCCCCCC#CCC#CCC#CCCCCCCC</smiles> is 8,11,14-Docosatriynoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>[H]C(CCCCCCCC)=C([H])CC([H])=C([H])CC([H])=C([H])CCCC(O)=O</smiles> is an icosatrienoic acid with three bonds at positions 5, 8 and 11. It is also related to or classified as fatty acid 20:3 .
The molecule <smiles>C=1(OS(O)(=O)=O)C=CC(=C(C1)OC)NC(C)=O</smiles> is A member of the class of acetamides that is paracetamol sulfate substituted by a methoxy group at position 3. It has the role of drug metabolite. Its functional parent is paracetamol sulfate. It is a conjugate acid of 2-methoxyacetaminophen sulfate(1-). It is also related to or classified as acetamides, monomethoxybenzene, aryl sulfate.
The molecule <smiles>O=C1C2=C(O)C(=CC=C2C(=O)C=3C1=CC4=C(O)C=C(C=C4C3O)C)C5OC(C(O)C(C5)OC6OC(C(OC7OC(C(O)C(C7)O)C)CC6)C)C</smiles> is Quanolirone I. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>CN(C=Nc1ccc(C)cc1C)C=Nc1ccc(C)cc1C</smiles> is A tertiary amino compound that is 1,3,5-triazapenta-1,4-diene substituted by a methyl group at position 3 and 2,4-dimethylphenyl groups at positions 1 and 5. It has the role of acaricide. It has the role of insecticide. It has the role of xenobiotic. It has the role of environmental contaminant.  It is also related to or classified as formamidines . It is also related to or classified as tertiary amino compound.
The molecule <smiles>OC(=O)CC/C=C/C\C=C\C\C=C\C\C=C\C\C=C\CCCCC</smiles> is 4,7,10,13,16-Docosapentaenoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>C=1(OS([O-])(=O)=O)C=CC(=C(C1)OC)NC(C)=O</smiles> is A phenyl sulfate oxoanion that is the conjugate base of 2-methoxyacetaminophen sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It has the role of drug metabolite. It is also related to or classified as phenyl sulfate oxoanion .
The molecule <smiles>ClC1=C(OC)C(C2=C3C(=O)C=4C(=O)C5=C(O)C=C(O)C=C5C(C4C(C3=CC(=C2)OC)=O)(C)C)=C(C)C=C1O</smiles> is Naphthacemycin A6. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>O=C(NC=CC(=N)N)C=1NC=C(C1)NC(=O)[C@H]2N=C(N)[C@@H](C2)O</smiles> is TAN-868 A. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1</smiles> is A member of the class of 1-benzofurans that is 1-benzofuran substituted by a butyl group at position 2 and a 4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl group at position 3. It is a  cardiovascular drug used for the treatment of cardiac dysrhythmias. It has the role of cardiovascular drug. It is also related to or classified as organoiodine compound . It is also related to or classified as 1-benzofurans, tertiary amino compound, aromatic ketone.
The molecule <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC(=O)[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is A steroid saponin that consists of (25R)-5alpha-spirostan-3beta-ol substituted by an oxo group at position 12 and a  beta-D-galactopyranosyl moiety at position 3 via a glycosidic linkage. It is also related to or classified as oxaspiro compound, steroid saponin, monosaccharide derivative.
The molecule <smiles>C(C(C(O)=O)O)(CCCSC)C(=O)O</smiles> is A 3-(omega-methylthio)alkylmalic acid in which the 3-alkyl group is specified as 3-(methylthio)propyl. It is a conjugate acid of 3-(3-methylthio)propylmalate(2-). It is also related to or classified as 3-(omega-methylthio)alkylmalic acid.
The molecule <smiles>O=C1C2=C(O)C(OC)=C(O)C=3C2=C(C(O)=C(O)C3C)C([C@@]1(O)C(C(=O)C)(C)C)=O</smiles> is Sculezonone B. It is also related to or classified as ortho- and peri-fused tricyclic hydrocarbon.
The molecule <smiles>[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)C1CCC(C)(C)O1</smiles> is shidasterone.  It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as phytoecdysteroid, 20-hydroxy steroid, 2beta-hydroxy steroid, 14alpha-hydroxy steroid, 6-oxo steroid.
The molecule <smiles>C(C(C([O-])=O)O)(CCCSC)C(=O)[O-]</smiles> is A 3-(omega-methylthio)alkylmalate(2-) obtained by deprotonation of both carboxy groups of 3-(3-methylthio)propylmalic acid; major species at pH 7.3. It is also related to or classified as 3-(omega-methylthio)alkylmalate(2-).
The molecule <smiles>ClC1=C(O)C(=O)C=2C=C3OC(C)=CC(C3=C(C2C1=O)O)=O</smiles> is 7-Chlorocanarione. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O1C=2C(=C(OC)C(OC)=C(OC)C2)C(=O)C=C1C3=CC(OC)=C(OCC=C(C)C)C(OC)=C3</smiles> is 2-[3,5-Dimethoxy-4-[(3-methyl-2-butenyl)oxy]phenyl]-5,6,7-trimethoxy-4H-1-benzopyran-4-one. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>O=O</smiles> is A reactive oxygen species that is the lowest excited state of the dioxygen molecule. It is also related to or classified as dioxygen . It is also related to or classified as reactive oxygen species.
The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@]1(C=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC=C(O[C@@H]5OC([C@@H](O)C(O)C5O)CO)C=C4)[H])CO)[C@@H]6OC([C@H](O)[C@H](O)C6O)C</smiles> is Vitexin 4'-O-glucoside-2''-O-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>OC1=CC=C2C(OC=C(C2=O)C2=CC=C(O)C(O)=C2)=C1</smiles> is A 7-hydroxyisoflavone that is daidzein  substituted by a hydroxy group at position 3'. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor. Its functional parent is daidzein. It is also related to or classified as 7-hydroxyisoflavones .
The molecule <smiles>C(=C/C(O)=O)(\CCCSC)/C(=O)O</smiles> is A 2-(omega-methylthio)alkylmaleic acid in which the 2-alkyl group is specified as 3-(methylthio)propyl. It is a conjugate acid of 2-(2-methylthio)propylmaleate(2-). It is also related to or classified as 2-(omega-methylthio)alkylmaleic acid.
The molecule <smiles>ClC1=C(O)C=C2CC(=CC=C[C@@H](OC)[C@]3(O)NC(O[C@H]([C@H]([C@H]4[C@]([C@H](CC(N(C1=C2)[C@H]5O[C@H]([C@H](OC(=O)N)[C@H]([C@@H]5O)OC)COC(=O)C)=O)OC(=O)NC)(O4)C)C)C3)=O)C</smiles> is Ansacarbamitocin A. It is also related to or classified as O-acyl carbohydrate, fatty acid derivative.
The molecule <smiles>[O-][N+](=O)N1CN(CN(CN(C1)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O</smiles> is A tetrazocane that is 1,3,5,7-tetrazocane in which the hydrogen atom attached to each of the nitrogens is replaced by a nitro group. It has the role of explosive. It is also related to or classified as N-nitro compound, tetrazocane.
The molecule <smiles>C(=C/C([O-])=O)(\CCCSC)/C(=O)[O-]</smiles> is A 2-(omega-methylthio)alkylmaleate(2-) obtained by deprotonation of both carboxy groups of 2-(3-methylthiopropyl)maleic acid; major species at pH 7.3. It is also related to or classified as 2-(omega-methylthio)alkylmaleate(2-).
The molecule <smiles>O=C1O[C@@H]2C(C)(C)[C@@H]3[C@]1([C@@H]4C=C([C@]5(C(O)=C(C([C@]5([C@]4(CC3)C)C(=O)OC)=O)C)C)C)CC2</smiles> is Atlantinone A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>Cl.CNCC[C@@H](Oc1ccccc1C)c1ccccc1</smiles> is the hydrochloride salt of atomoxetine. It has the role of antidepressant. It has the role of adrenergic uptake inhibitor. It is also related to or classified as hydrochloride.
The molecule <smiles>Oc1ccc(cc1)-c1cc(=O)c2c(O)c(c(O)cc2o1)-c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)cc1</smiles> is A biflavonoid that is obtained by oxidative coupling of two molecules of apigenin resulting in a bond between positions C-6 and C-8 of the two chromene rings. It has the role of antiviral agent. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of hepatoprotective agent. It is also related to or classified as hydroxyflavone, biflavonoid, biaryl.
The molecule <smiles>[H][H]</smiles> is an elemental molecule consisting of two hydrogens joined by a single bond. It has the role of electron donor. It has the role of antioxidant. It has the role of fuel. It has the role of human metabolite. It has the role of food packaging gas. It is also related to or classified as gas molecular entity, elemental molecule, elemental hydrogen.
The molecule <smiles>[H][C@@]12C[C@H](O)C(=O)C(C)(C)C1=CC[C@@]1([H])[C@]3(C)C[C@@H](O)[C@]([H])([C@@](C)(O)C(=O)\C=C\C(C)(C)O)[C@@]3(C)CC(=O)[C@@]21C</smiles> is A cucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at positions 5 and 23. It is also related to or classified as tertiary alpha-hydroxy ketone .  It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as cucurbitacin.
The molecule <smiles>O=C(O[C@H]1C2=C(C=3C=4C(C(O)=C5C3C[C@H](C)OC5)=C(OC)C=C(C4)O[C@@H]6O[C@@H]([C@@H](OC)[C@@H]([C@H]6O)O)CO)C=7C(=C(OC)C=C(C7)OC)C(=C2CO[C@H]1C)O)C</smiles> is [(3S,4S)-5-[(3S)-7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-10-hydroxy-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl] acetate. It is also related to or classified as glycoside . It is also related to or classified as lignan .
The molecule <smiles>[H][Bi]([H])([H])([H])[H]</smiles> is bismuthorane. It is a conjugate acid of bismuthanuide. It is also related to or classified as mononuclear parent hydride, bismuth hydride.
The molecule <smiles>Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]2O)c(=O)n1</smiles> is A cytidine 3'-phosphate compound with a monophosphate group at the 3'-position. It has the role of metabolite. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of 3'-CMP(2-). It is also related to or classified as cytidine 3'-phosphate, pyrimidine ribonucleoside 3'-monophosphate.
The molecule <smiles>O=[N+]([O-])C1=C2C(NC=C2C[C@@H]3N(C(=O)C(CC4=CC=CC=C4)N(C3=O)C)C)=CC=C1</smiles> is 14,20-Dideoxy-thaxtomin A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(=C/C(O)=O)(\CCSC)/C(=O)O</smiles> is A 2-(omega-methylthio)alkylmaleic acid in which the 2-alkyl group is specified as 2-methylthioethyl. It is a conjugate acid of 2-(2-methylthio)ethylmaleate(2-). It is also related to or classified as 2-(omega-methylthio)alkylmaleic acid.
The molecule <smiles>O=C1C=2C(=O)C3=C(O)C=C(O)C=C3C(C2C(=O)C4=C1C(C5=C(OC)C=C(OC)C=C5C)=CC(=C4)OC)(C)C</smiles> is Naphthacemycin A9. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>O=C1OC2=C3C(C(=O)OC4=C3C1=C(O)C=5C4=C(OC6OC(C(O)C(C6OC7OC(C(O)C(C7O)O)C)O)C)C=CC5)=C(C)C=C2</smiles> is 3''-Demethylchartreusin. It is also related to or classified as glycoside . It is also related to or classified as benzochromenone.
The molecule <smiles>O[Si](O)(O)O</smiles> is silicic acid. It is a conjugate acid of trihydrogensilicate(1-). It is also related to or classified as silicon oxoacid.
The molecule <smiles>c1ccc2cc3cc4cc5cc6cc7cc8cc9ccccc9cc8cc7cc6cc5cc4cc3cc2c1</smiles> is an acene that consists of nine ortho-fused benzene rings in a rectilinear arrangement. It is also related to or classified as acene . It is also related to or classified as nonacenes.
The molecule <smiles>C(=C/C([O-])=O)(\CCSC)/C(=O)[O-]</smiles> is A 2-(omega-methylthio)alkylmaleate(2-) obtained by deprotonation of both carboxy groups of 2-(2-methylthio)ethylmaleic acid; major species at pH 7.3. It is also related to or classified as 2-(omega-methylthio)alkylmaleate(2-).
The molecule <smiles>S1[C@]23N(C(=O)[C@]45S[C@H]6CC([C@H]([C@@H](N4C2=O)[C@@H]6O)C5)=O)[C@@H]7[C@H](C3)C([C@H]1[C@@H](O)[C@H]7O)=O</smiles> is Epicoccin E. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O1[C@@H]([C@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)COC(=O)C5=CC(O)=C(O)C(O)=C5</smiles> is Kaempferol 3-(6''-galloylgalactoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(C1(F)F)C(F)(F)C(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C21F</smiles> is perfluorophenanthrene. It has the role of radioopaque medium. It is also related to or classified as fluorocarbon .
The molecule <smiles>CCOC(=O)C1=C(COCCN)NC(C)=C(C1c1ccccc1Cl)C(=O)OC</smiles> is A fully substituted dialkyl 1,4-dihydropyridine-3,5-dicarboxylate derivative, which is used for the treatment of hypertension, chronic stable angina and confirmed or suspected vasospastic angina. It has the role of vasodilator agent. It has the role of antihypertensive agent. It has the role of calcium channel blocker. It is also related to or classified as ethyl ester . It is also related to or classified as methyl ester . It is also related to or classified as dihydropyridine . It is also related to or classified as primary amino compound, monochlorobenzenes.
The molecule <smiles>C(C(C(O)=O)O)(CCSC)C(=O)O</smiles> is A 3-(omega-methylthio)alkylmalic acid in which the 3-alkyl group is specified as 2-methylthioethyl. It is a conjugate acid of 3-(2-methylthioethyl)malate(2-). It is also related to or classified as 3-(omega-methylthio)alkylmalic acid.
The molecule <smiles>O=C(NC1=C(O)C=C(CO)C(=C1)O)C</smiles> is 2,5-Dihydroxy-4-hydroxymethyl-acetanilide. It is also related to or classified as anilide . It is also related to or classified as acetamides.
The molecule <smiles>C(C(C([O-])=O)O)(CCSC)C(=O)[O-]</smiles> is A 3-(omega-methylthio)alkylmalate(2-) obtained by deprotonation of both carboxy groups of 3-(2-methylthioethyl)malic acid; major species at pH 7.3. It is also related to or classified as 3-(omega-methylthio)alkylmalate(2-).
The molecule <smiles>FC(F)(F)C(F)(F)C(F)(F)C(=O)OC(=O)C(F)(F)C(F)(F)C(F)(F)F</smiles> is an acyclic carboxylic anhydride that is perfluorinated butyric anhydride. It is used as a derivatising reagent for gas chromatographic analyses. It has the role of chromatographic reagent. Its functional parent is butyric acid.  It is also related to or classified as organofluorine compound . It is also related to or classified as acyclic carboxylic anhydride.
The molecule <smiles>S1C(=N[C@](C1)(C(=O)O)C)C[C@H](O)[C@H]2N[C@@H]([C@@H]3N=C(C4=C(O)C=CC=C4)SC3)SC2</smiles> is Piscibactin. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(OC(=O)/C=C/C2=CC=CC=C2)[C@@H]1OC=3C(C=4OC5=C(C(=O)C4)C(O)=CC(OC)=C5OC)=CC=CC3)CO</smiles> is Skullcapflavone I 2'-(2''-E-cinnamoylglucoside). It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>c1ccc2cc3cc4cc5cc6cc7cc8ccccc8cc7cc6cc5cc4cc3cc2c1</smiles> is octacene. It is also related to or classified as acene . It is also related to or classified as octacenes.
The molecule <smiles>NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O</smiles> is the L-enantiomer of argininium(1+). It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is a conjugate acid of L-arginine. It is also related to or classified as argininium(1+) .
The molecule <smiles>S([C@@]12N(C(=O)[C@]3(SC)CC=4[C@H](N3C1=O)[C@@H](OC(=O)C(C(O)C(C(=O)/C(=C/C)/C)C)C)C=COC4)[C@@H]5[C@@H](O)C=CC=C5[C@H]2O)C</smiles> is [(1R,4S,5S,10R,11R,14S,15S)-5,10-dihydroxy-1,11-bis(methylsulanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-6,8,16,19-tetraen-15-yl] (E)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>S1C[C@@](N=C1[C@@]2(N=C(SC2)C=3N=C(SC3)C[C@H](OC)[C@@H]([C@H](O)[C@H]([C@@H](O)[C@@H](CCC)C)C)C)C)(C(=O)N[C@@H]([C@H](CC)C)[C@@H](O)[C@@H](C)C(OCC)=O)C</smiles> is Hoiamide C. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C3O[C@@H]([C@H](OC(=O)C)CC3=C(OC)C=C2O)C4=CC(O)=C(O)C=C4)CO</smiles> is Barbatoflavan. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>OC[C@H]1O[C@@H](SC(Cc2cn(c3ccccc23)S(O)(=O)=O)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an indolylmethylglucosinolic acid that is glucobrassicin bearing an additional sulfo group on the indole nitrogen. Its functional parent is glucobrassicin. It is a conjugate acid of sulfoglucobrassicin(1-). It is also related to or classified as indolyl carbohydrate, indolylmethylglucosinolic acid.
The molecule <smiles>Cc1c(cc(N)cc1[N+]([O-])=O)[N+]([O-])=O</smiles> is an amino-nitrotoluene that is 2,6-dinitrotoluene substituted at position 4 by an amino group. It has the role of explosive. It has the role of marine metabolite. It has the role of fungal xenobiotic metabolite. It is also related to or classified as amino-nitrotoluene.
The molecule <smiles>OC(=O)CCCCCCCCCCC#CC#CCCCCCCCCCC</smiles> is 12,14-Pentacosadiynoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>[Mg]</smiles> is magnesium atom. It has the role of macronutrient. It is also related to or classified as alkaline earth metal atom.
The molecule <smiles>O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O[C@H]2O[C@@H]([C@@H]([C@@H]([C@H]2O)O)O)CO)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 phospho oligosaccharide that consists of an alpha-D-Gal-(1->3)-alpha-D-GlcNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of alpha-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol(2-). It is also related to or classified as polyprenyl phospho oligosaccharide.
The molecule <smiles>Nc1[nH]cnc1C(O)=O</smiles> is an imidazole-4-carboxylic acid compound having an amino substituent at the 5-position. It is also related to or classified as aminoimidazole, imidazole-4-carboxylic acid.
The molecule <smiles>OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> is A perfluoroalkanesulfonic acid that is octane-1-sulfonic acid in which all seventeen of the hydrogens that are attached to carbons hvae been replaced by fluorines. It has the role of antilipemic drug. It has the role of persistent organic pollutant. Its functional parent is octane-1-sulfonic acid. It is also related to or classified as perfluoroalkanesulfonic acid.
The molecule <smiles>O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O[C@H]2O[C@@H]([C@@H]([C@@H]([C@H]2O)O)O)CO)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 an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of alpha-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>[H]C(c1ccc(O)cc1)=C(C)c1ccc(O)cc1</smiles> is 4,4'-dihydroxy-alpha-methylstilbene. It has the role of mouse metabolite. It is also related to or classified as stilbenol .
The molecule <smiles>c1ccc2cc3cc4cc5cc6ccccc6cc5cc4cc3cc2c1</smiles> is an acene that consists of six ortho-fused benzene rings in a rectilinear arrangement. It is also related to or classified as acene . It is also related to or classified as hexacenes.
The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=CC=C([C@H]3OC4=C(C(=O)C3)C=CC(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)=C4)C=C2)CO)[C@@H]6OCC(O)([C@@H]6O)CO</smiles> is Liquiritigenin 7-glucoside-4'-apiosyl-(1->2)-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>N[C@@H](CSC1=CC(=O)C(=O)c2[nH]cc(C[C@H](N)C(O)=O)c12)C(O)=O</smiles> is an L-tryptophan derivative that is L-tryptophan-6,7-dione in which a cysteine unit is attached at position 4 via its side-chain thiol group. It is also related to or classified as orthoquinones, L-cysteine thioether, L-tryptophan derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O</smiles> is A straight-chain saturated fatty acid anion that is the conjugate base of pentacosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as very long-chain fatty acid anion . It is also related to or classified as straight-chain saturated fatty acid anion.
The molecule <smiles>O[C@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)cc3)c2O[C@@H]1c1ccc(O)cc1</smiles> is A biflavonoid consisting of two molecules of afzelechin joined by a (4alpha->8) linkage. It has the role of plant metabolite. Its functional parent is afzelechin. It is also related to or classified as proanthocyanidin, biflavonoid.
The molecule <smiles>CC(=O)NCCCCC([O-])=O</smiles> is A 2-oxo monocarboxylic acid anion that is the conjugate base of 6-acetamido-2-oxopentanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 2-oxo monocarboxylic acid anion .
The molecule <smiles>OP([O-])(=O)C[C@@H](CN(C(C)=O)O)O</smiles> is major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCCCCCCCS(O)(=O)=O</smiles> is octane-1-sulfonic acid. It has the role of local anaesthetic. It is also related to or classified as organosulfonic acid .
The molecule <smiles>O1[C@@H]([C@H]1C#CC#CCCC(OC)=O)CCC\C=C/C=C\CC</smiles> is methyl 8R,9R-epoxy-13Z,15Z-eicosadien-4,6-diynoate. It is also related to or classified as fatty acid methyl ester .