mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O.Cl.Cl.O=S(=O)(N1CCCNCC1)C1=CC=CC2=C1C=CN=C2.O=S(=O)(N1CCCNCC1)C1=CC=CC2=C1C=CN=C2</smiles> is A hydrate that is the hemihydrate form of fasudil hydrochloride. It is a drug indicated for the prevention of cerebral vasospasm and ensuing cerebral ischemia following surgery for subarachnoid hemorrhage. It has the role of vasodilator agent. It has the role of antihypertensive agent. It has the role of calcium channel blocker. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It has the role of neuroprotective agent. It has the role of nootropic agent. It is also related to or classified as hydrate.
The molecule <smiles>C1=CC(=CC=C1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 4-(5-O-phospho-beta-D-ribofuranosyl)phenol; major species at pH 7.3. It derives from a D-ribofuranose 5-phosphate(2-). It is a conjugate base of a 4-(5-O-phospho-beta-D-ribofuranosyl)phenol.
The molecule <smiles>[H][C@@]12CC[C@](O)([C@@H](O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is A glucocorticoid that is prednisolone in which the oxo group at position 20 has been reduced to the corresponding beta-hydroxy group. It is a metabolite of prednisolone. It has the role of mammalian metabolite. It has the role of human metabolite. Its functional parent is prednisolone.    It is also related to or classified as 11beta-hydroxy steroid .  It is also related to or classified as C21-steroid . It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as glucocorticoid, 17alpha-hydroxy steroid, 21-hydroxy steroid, 20-hydroxy steroid.
The molecule <smiles>C1=CC=C2C(=C1)C=CC=C2CC(=O)O</smiles> is a naphthylacetic acid substituted by a carboxymethyl group at position 1. It has a role as a synthetic auxin.
The molecule <smiles>Cc1c(F)c(F)c(COC(=O)[C@H]2[C@@H](\C=C(/Cl)C(F)(F)F)C2(C)C)c(F)c1F</smiles> is A 2,3,5,6-tetrafluoro-4-methylbenzyl 3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate in which both of the stereocentres have S configuration. It is also related to or classified as 2,3,5,6-tetrafluoro-4-methylbenzyl 3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate .
The molecule <smiles>OCc1cc(O)c2c3C(=O)c4cccc(O)c4C(=O)c3ccc2c1</smiles> is 19-hydroxytetrangulol. Its functional parent is tetrangulol. It is also related to or classified as tetraphenes.
The molecule <smiles>O=C(CCC/C=C\C/C=C\C/C=C\C/C=C\[C@@H](CCCC)O)[O-]</smiles> is A 16-HETE(1-) that is the conjugate base of 16(R)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 16-HETE(1-) .
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>N12[C@@H](CC34C5([C@@H]1NC6=CC=CC=C56)CC7N([C@H]3NC8=CC=CC=C48)C[C@@H]([NH2+]C7)C(C)C)CN([C@H](C2)C(C)C)C(C)=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as secondary ammonium ion . It is also related to or classified as piperazines.
The molecule <smiles>O=C(O)C(CC(=O)OC(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CC(O)CCCCCC(O)C(O)CNC(=O)C)C)C(CCCC)C)CC(=O)O</smiles> is 2-[2-[19-acetamido-6-(3,4-dicarboxybutanoyloxy)-11,17,18-trihydroxy-5,9-dimethylnonadecan-7-yl]oxy-2-oxoethyl]butanedioic acid. Its functional parent is pentacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>O[C@@H]1COC(OC[C@H]2OC(Oc3c(oc4ccccc4c3=O)-c3ccccc3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A glycosyloxyflavone that consists of flavonol attached to a D-xylosyl-D-galactosyl residue at position 3 via a glycosidic linkage. Its functional parent is flavonol. It is also related to or classified as xylosylgalactoside . It is also related to or classified as glycosyloxyflavone . It is also related to or classified as disaccharide derivative.
The molecule <smiles>O=C([O-])[C@@H]([NH3+])CC=1C=CC(=CC1)OS([O-])(=O)=O</smiles> is an L-alpha-amino acid anion that is the conjugate base of O(4')-sulfo-L-tyrosine; major species ar pH 7.3. It has the role of human metabolite. It is also related to or classified as L-alpha-amino acid anion .
The molecule <smiles>C[C@H]1[C@@H]2[C@@H](C(=O)[C@]3([C@H]([C@]2(C=CC1=O)C)CC[C@@H]\\4[C@@]3(C[C@@H](/C4=C(/CCC=C(C)C)\\C(=O)[O-])OC(=O)C)C)C)OC(=O)C</smiles> is the steroid acid anion formed by loss of a proton from the carboxy group of helvolic acid; major microspecies at pH 7.3. It is a conjugate base of a helvolic acid.
The molecule <smiles>CC(C)C(O)(O)C(O)=O</smiles> is A 2-hydroxy fatty acid that is  isovaleric acid  bearing two hydroxy substituents at position 2. Its functional parent is isovaleric acid. It is a conjugate acid of 2,2-dihydroxy-3-methylbutanoate. It is also related to or classified as 2-hydroxy fatty acid .
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is 4,4,4-trifluoro-N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[O-]C(=O)C[C@H](CCCNC(=O)C)[NH3+]</smiles> is A 6-acetamido-3-aminohexanoic acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of (3S)-6-acetamido-3-aminohexanoic acid; major species at pH 7.3. It is also related to or classified as 6-acetamido-3-aminohexanoic acid zwitterion .
The molecule <smiles>O=C1C2=C(O)C3=C(OC)C=C(OC)C(=C3C=C2OC(=C1)C)C4=C5OC(O)(CC(C5=C(O)C=6C4=CC(OC)=CC6OC)=O)C</smiles> is Rubasperone E. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O1[C@@H]([C@H]([C@H]([C@@H]([C@H]1CO)O)O)O)C2=C(C3=C(N2)C=CC=C3)C[C@@H](C(=O)O)N</smiles> is A C-glycosyl compound that is L-tryptophan in which the hydrogen at position 2 on the indole protion has been replaced by an alpha-mannosyl residue. Its functional parent is alpha-D-mannose. It is also related to or classified as C-glycosyl compound, L-tryptophan derivative.
The molecule <smiles>CCOP(=S)(CC)SC1=CC=CC=C1</smiles> is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor and an agrochemical.
The molecule <smiles>FC(F)C(F)(F)Oc1c(Cl)cc(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl</smiles> is an N-acylurea that is urea in which a hydrogen attached to one of the nitrogens is replaced by a 2,6-difluorobenzoyl group, while a hycrogen attached to the other nitorgen is replaced by a 3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl group. It is also related to or classified as dichlorobenzene . It is also related to or classified as organochlorine insecticide, aromatic ether, benzoylurea insecticide, organofluorine insecticide, N-acylurea.
The molecule <smiles>NCCC(=O)c1cc(O)ccc1NC=O</smiles> is A hydroxykynurenamine that is 5-hydroxykynurenamine with the hydrogen on the aryl amine  replaced by a formyl group. It has the role of metabolite. It has the role of mouse metabolite. Its functional parent is 5-hydroxykynurenamine. It is also related to or classified as hydroxykynurenamine, primary amino compound.
The molecule <smiles>Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C[C@H](O)[C@H](O)[C@H]3COP(O)(=O)O3)c2cc1C</smiles> is A flavin mononucleotide that is riboflavin (vitamin B2) in which the 4' and 5' hydroxy groups have been converted into a cyclic hydrogen phosphate ester. It has the role of metabolite. Its functional parent is riboflavin. It is a conjugate acid of riboflavin cyclic 4',5'-phosphate(2-). It is also related to or classified as flavin mononucleotide, ribitol phosphate.
The molecule <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)cc(C)c2O1</smiles> is A tocopherol in which the chroman-6-ol core is substituted by a methyl group at position 8. It is found particularly in maize (corn) oil and soya bean (soybean) oils. It has the role of plant metabolite. It has the role of food antioxidant. It is also related to or classified as tocopherol . It is also related to or classified as vitamin E.
The molecule <smiles>CC(\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C</smiles> is the all-trans-stereoisomer of violaxanthin. It has the role of food colouring. It is also related to or classified as violaxanthin.
The molecule <smiles>C(SC)C[C@H](C(=O)[O-])NC(=O)N</smiles> is an N-carbamoyl-D-alpha-amino acid anion obtained by deprotonation of the carboxy group of N-carbamoyl-D-methionine. Major microspecies at pH 7.3. It is also related to or classified as N-carbamoyl-D-alpha-amino acid anion .
The molecule <smiles>C1[C@H](O[C@H]([C@H]([C@H]1O)O)O[C@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3[C@H]([C@@H]([C@H](O[C@H]3O)CO)O)O)CO)O)O)CO</smiles> is a trisaccharide consisting of three mannopyranose residues linked beta(1->2), of which the residue at the non-reducing end is dehydroxylated at C-4.
The molecule <smiles>O=C(OC)C1=CC[C@H]2[C@H](/C=C/C=C/C=C/C(=O)OC)[C@](O)([C@]3(O[C@@H]3[C@@H](CC)C)C)C(=C[C@@H]2C1)C</smiles> is Cladobotric acid F. It is also related to or classified as fatty acid ester .
The molecule <smiles>C1C=C[As]=C1</smiles> is that one of the three tautomers of arsole that has the double bonds at positions 1 and 4. It is also related to or classified as arsole .
The molecule <smiles>O1[C@@H]([C@H]([C@H]([C@@H]([C@H]1CO)O)O)O)C2=C(C3=C(N2)C=CC=C3)C[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-alpha-amino acid zwitterion that is 2'-alpha-mannosyl-L-tryptophan in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion .
The molecule <smiles>C[C@@H]1[C@@H](C[C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O)O[C@H]3[C@@H](O[C@H]([C@@H]([C@@H]3O)O)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CCC=C(C)C)CO)O)C)CO)O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of alpha-D-abequosyl-(1->3)-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol. It is a conjugate base of an alpha-D-abequosyl-(1->3)-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol.
The molecule <smiles>OC(=O)CC(CC(O)=O)NC=O</smiles> is A 1,5-dicarboxylic acid compound having a 3-formamido substituent. Its functional parent is glutaric acid. It is also related to or classified as formamides, dicarboxylic acid.
The molecule <smiles>S(OC1C(O)C(O)C(OC1OC2=CC(=CC(O)=C2)/C=C\C3=CC=C(O)C=C3)CO)(O)(=O)=O</smiles> is (Z)-Resveratrol 3-(2''-sulfoglucoside). It is also related to or classified as glycoside . It is also related to or classified as stilbenoid.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is 1-cyclohexyl-3-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OC(=C(O)C(=O)C3C(OC)=C2)C4=CC(O)=C(O)C(O)=C4)CO</smiles> is Myricetin 5-methyl ether 7-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[C@@H]1(NC(=O)NC1=O)CCSC</smiles> is A D-5-monosubstituted hydantoin in which the substituent is specified as 2-(methylthio)ethyl. Its functional parent is D-methionine. It is also related to or classified as D-5-monosubstituted hydantoin .
The molecule <smiles>Br/C(=C/CCCC(=O)O)/CCCCC#CC#C/C=C\C#C</smiles> is 6-bromo-(5E,15Z)-octadeca-5,15-diene-11,13,17-triynoic acid methyl ester. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>[O-]S(OC=1C=CC(=CC1OC)CC=C)(=O)=O</smiles> is A phenyl sulfate oxoanion that is the conjugate base of eugenol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as phenyl sulfate oxoanion .
The molecule <smiles>CC/C=C\\C/C=C\\C=C\\C(CCCCCCCC(=O)OC)O</smiles> is a fatty acid methyl ester isolated from leaves and twigs of Ehretia dicksonii. It exhibits anti-inflammatory and inhibition of lipoxygenase activities. It has a role as a metabolite, an anti-inflammatory agent and a lipoxygenase inhibitor.
The molecule <smiles>C1C=CC=[As]1</smiles> is that one of the three tautomers of arsole that has the double bonds at positions 1 and 3. It is also related to or classified as arsole .
The molecule <smiles>S1C(OC(N2C=CC(=NC2=O)N)C1)COP(OP(OP(O)(O)=O)(O)=O)(O)=O</smiles> is Lamivudine-triphosphate. It is also related to or classified as nucleobase-containing molecular entity, carbohydrate derivative.
The molecule <smiles>CCCCCCCC(=O)OCCCCC</smiles> is an octanoate ester obtained by the formal condensation of carboxy group of octanoic acid with pentan-1-ol. It has the role of flavouring agent. It has the role of plant metabolite. Its functional parent is pentan-1-ol. It is also related to or classified as octanoate ester .
The molecule <smiles>CC(=O)OC1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is an O-acyl carbohydrate consisting of maltose carrying an anomeric O-acetyl substituent. Its functional parent is maltose. It is also related to or classified as O-acyl carbohydrate, disaccharide derivative.
The molecule <smiles>O=C1N2[C@@H](C(=O)N[C@H]1CC3=CC=C(O)C=C3)CCC2</smiles> is Cyclo(D-Pro-L-Tyr). 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]1O[C@@H]1P(O)(O)=O</smiles> is A phosphonic acid having an (R,S)-1,2-epoxypropyl group attached to phosphorus. It has the role of antimicrobial agent. It has the role of EC 2.5.1.7 (UDP-N-acetylglucosamine 1-carboxyvinyltransferase) inhibitor. Its functional parent is phosphonic acid. It is a conjugate acid of (1R,2S)-epoxypropylphosphonate(1-).  It is also related to or classified as epoxide . It is also related to or classified as phosphonic acids.
The molecule <smiles>COC1=CC(CC=C)=CC=C1O</smiles> is A phenylpropanoid formally derived from guaiacol with an allyl chain substituted para to the hydroxy group. It is a major component of clove essential oil, and exhibits antibacterial, analgesic and antioxidant properties. It has been widely used in dentistry to treat toothache and pulpitis. It has the role of sensitiser. It has the role of volatile oil component. It has the role of antibacterial agent. It has the role of analgesic. It has the role of antineoplastic agent. It has the role of flavouring agent. It has the role of EC 1.4.3.4 (monoamine oxidase) inhibitor. It has the role of voltage-gated sodium channel blocker. It has the role of anaesthetic. It has the role of radical scavenger. It has the role of allergen. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It has the role of NF-kappaB inhibitor. It has the role of human blood serum metabolite. Its functional parent is guaiacol.    It is also related to or classified as phenols . It is also related to or classified as alkenylbenzene, monomethoxybenzene, phenylpropanoid.
The molecule <smiles>CC(C)C(C(=O)NC(=O)N)Br</smiles> is an N-acylurea that is urea in which one of the hydrogens is replaced by a 2-bromo-3-methybutanoyl group. It is a N-acylurea and an organobromine compound.
The molecule <smiles>O1C(C=2C(OC)=C(O)C(OC)=C(OC)C2)=CC(=O)C=3C1=CC(OC)=CC3O</smiles> is 5,3'-Dihydroxy-7,2',4',5'-tetramethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C1CC[NH2+]C1</smiles> is the ion formed by protonating nitrogen in pyrrolidine. It is a conjugate acid of pyrrolidine. It is also related to or classified as secondary ammonium ion .
The molecule <smiles>CC\C=C/C[C@H]1[C@@H](CCCCCCCC(O)=O)CCC1=O</smiles> is an 8-{3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}octanoic acid that has 1S,2S-configuration. It has the role of plant metabolite. It is a conjugate acid of 8-[(1S,2S)-3-oxo-2-{(Z)-pent-2-en-1-yl}cyclopentyl]octanoate. It is also related to or classified as 8-{3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}octanoic acid .
The molecule <smiles>O=C1OC(C2=CN=CC=C2)=CC3=C1C[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]57CO[C@@](C6(C)C)(O)CC7)C)C)O3</smiles> is Decaturin C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[Rb-]</smiles> is rubidide. It is also related to or classified as monoatomic monoanion . It is also related to or classified as rubidium molecular entity.
The molecule <smiles>OS(OC=1C=CC(=CC1OC)CC=C)(=O)=O</smiles> is A phenylpropanoid that is eugenol in which the phenolic hydrogen has been replaced by a sulfo group. Its functional parent is eugenol. It is a conjugate acid of eugenol sulfate(1-). It is also related to or classified as monomethoxybenzene, phenylpropanoid, aryl sulfate.
The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCS(=O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-sulfinopropionic acid. It has a role as a bacterial metabolite. It derives from a 3-sulfinopropionic acid. It is a conjugate acid of a 3-sulfinopropionyl-CoA(5-).
The molecule <smiles>Ic1cn[nH]c1</smiles> is 4-iodopyrazole.  It is also related to or classified as organoiodine compound . It is also related to or classified as pyrazoles.
The molecule <smiles>[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@@H](O)C2=CC(=O)C=C[C@]12C</smiles> is A glucocorticoid that is prednisolone carrying a hydroxy group at the 6beta position. It is a metabolite of prednisolone found in human urine. It has the role of human urinary metabolite. Its functional parent is prednisolone. It is also related to or classified as primary alpha-hydroxy ketone . It is also related to or classified as tertiary alpha-hydroxy ketone .    It is also related to or classified as 11beta-hydroxy steroid .   It is also related to or classified as C21-steroid . It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as glucocorticoid, 17alpha-hydroxy steroid, 21-hydroxy steroid, 6beta-hydroxy steroid, 20-oxo steroid.
The molecule <smiles>O=C1O[C@@](O)(CCC(=O)OC)C(C1)=C(C(=O)OCCCC)C(=O)OCCCC</smiles> is Ghanamycin B. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>COc1c(O)cc2O[C@@H]([C@@H](OC(C)=O)C(=O)c2c1O)c1ccc(O)cc1</smiles> is A trihydroxyflavanone that is aromadendrin 3-O-acetate substituted by a methoxy group at position 6. Its functional parent is (+)-dihydrokaempferol. It is also related to or classified as 4'-hydroxyflavanones .   It is also related to or classified as acetate ester . It is also related to or classified as monomethoxyflavanone, trihydroxyflavanone.
The molecule <smiles>O=C(N)CCCCCCCCCCCCC</smiles> is A fatty amide of myristic acid. It has the role of human metabolite. Its functional parent is tetradecanoic acid. It is also related to or classified as primary fatty amide . It is also related to or classified as primary carboxamide .
The molecule <smiles>C1CNCN1</smiles> is imidazolidine. It is also related to or classified as saturated organic heteromonocyclic parent, azacycloalkane, imidazolidines.
The molecule <smiles>N12[C@@H](CC34C5([C@@H]1NC6=CC=CC=C56)CC7N([C@H]3NC8=CC=CC=C48)C[C@@H]([NH+](C7)C)C(C)C)CN([C@H](C2)C(C)C)C(=O)C</smiles> is major microspecies at pH 7.3. It is also related to or classified as tertiary ammonium ion . It is also related to or classified as piperazines.
The molecule <smiles>OCC=1C=2C(N=CC1)=CC=CC2</smiles> is 4-Hydroxymethylquinoline.  It is also related to or classified as aromatic alcohol . It is also related to or classified as quinolines.
The molecule <smiles>O(S([O-])(=O)=O)C=1C=C2C(=CC1)C=CN2</smiles> is an organosulfate oxoanion that is the conjugate base of 6-hydroxyindole sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as aryl sulfate oxoanion .
The molecule <smiles>CC(=CCC/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\\CC/C(=C\\COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@H](CO1)NC=O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl glycosyl phosphate consisting of 4-deoxy-4-formamido-alpha-L-arabinopyranose attached at the 1-position to di-trans,poly-cis-undecaprenyl phosphate. It derives from a 4-amino-4-deoxy-alpha-L-arabinopyranose. It is a conjugate acid of a 4-deoxy-4-formamido-alpha-L-arabinopyranosyl ditrans,polycis-undecaprenyl phosphate(1-).
The molecule <smiles>[H][C@]12OC(=O)c3c(OC)c4OCOc4cc3[C@@]1([H])[C@]1([H])N(C)CCC1=C[C@@H]2O</smiles> is Candimine. It has the role of metabolite. It is also related to or classified as alkaloid .
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(=O)NC3=CC=CC4=CC=CC=C43</smiles> is 1-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>N[C@@H](CCCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O</smiles> is the glyco-amino-acid anion formed by loss of a proton from the carboxy group of fructosyllysine. It is also related to or classified as glyco-amino-acid anion.
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)CCCO</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-hydroxybutyric acid. Its functional parent is 4-hydroxybutyric acid. It is a conjugate acid of 4-hydroxybutyryl-CoA(4-). It is also related to or classified as hydroxyacyl-CoA.
The molecule <smiles>ClC=1C(=N)C=2NC(C(=O)OC)=CC=3C2C(C1N)=[N+](C3)C</smiles> is Ammosester A. It is also related to or classified as organohalogen compound . It is also related to or classified as quinolines.
The molecule <smiles>OC[C@@]([C@@](CCCCCCCCCCCCCC)(O)[H])(N)[H]</smiles> is heptadecasphinganine.  It is also related to or classified as sphingoid . It is also related to or classified as aminodiol.
The molecule <smiles>S([C@@]12N(C(=O)[C@]3(SC)C[C@H]4[C@H](N3C1=O)[C@@H](O)CC[C@@H]4O)[C@@H]5[C@@H](O)CCC([C@@H]5C2)=O)C</smiles> is Epicoccin L. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCNc1nc(N)nc(Cl)n1</smiles> is A diamino-1,3,5-triazine that is N-ethyl-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6. It has the role of bacterial xenobiotic metabolite. It has the role of marine xenobiotic metabolite. Its functional parent is 6-chloro-1,3,5-triazine-2,4-diamine. It is also related to or classified as chloro-1,3,5-triazine, diamino-1,3,5-triazine.