mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(OC4OC(C(O)C(O)C4O)C(O)=O)=C(O)C=C(O)C3C2=O)C5=CC(O)=C(O)C=C5)CO</smiles> is Gossypetin 8-glucuronide 3-glucoside. It is also related to or classified as glucosiduronic acid, flavonoids.
The molecule <smiles>O1C(C(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C1OC4=C(OC=5C(C4=O)=C(O)C=C(O)C5)C6=CC=C(O)C=C6)C</smiles> is 2'',3''-Di-O-p-coumaroylafzelin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O=C1O[C@@H](CC=2C1=C(O)C3=C(O)C(C4=C(O)C=5C(=O)C=C(OC)C(C5C=C4C)=O)=C(OC)C=C3C2)C</smiles> is Xanthoradone A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCC(N)=O</smiles> is A fatty amide of  lauric acid. It has the role of metabolite. Its functional parent is dodecanoic acid. It is also related to or classified as primary fatty amide .
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkos#30-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>O.[Cl-].[Cl-].CCO.[H][C@@]12[C@@H](C)c3cccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@]1([H])[C@H]2O.[H][C@@]12[C@@H](C)c3cccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@]1([H])[C@H]2O</smiles> is the hemiethanolate hemihydrate of doxycycline hydrochloride. A semi-synthetic tetracycline antibiotic, it is used to inhibit bacterial protein synthesis and treat non-gonococcal urethritis and cervicitis, exacerbations of bronchitis in patients with chronic obstructive pulmonary disease (COPD), and adult periodontitis. It has the role of antibacterial drug. It is also related to or classified as hydrate.
The molecule <smiles>[Cl-].[H][C@@]12[C@@H](C)c3cccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@]1([H])[C@H]2O</smiles> is the hydrochloride salt of doxycycline. It has the role of geroprotector. It is also related to or classified as hydrochloride.
The molecule <smiles>COCCOC(=O)C1=C(C)NC2=C(C1C1=CC=CC(O)=C1)C(=O)CC(C2)C1=CC=CC=C1OC</smiles> is A quinolone that is 4,6,7,8-tetrahydroquinolin-5(1H)-one substituted by methyl, (2-methoxyethoxy)carbonyl, 3-hydroxyphenyl, and 2-methoxyphenyl groups at positions 2, 3, 4, and 7, respectively. It is a Hedgehog signaling pathway inhibitor. It has the role of Hedgehog signaling pathway inhibitor. It has the role of antineoplastic agent.   It is also related to or classified as phenols . It is also related to or classified as enoate ester . It is also related to or classified as ether . It is also related to or classified as quinolone, monomethoxybenzene.
The molecule <smiles>BrC1=C(OC2=C(Br)C(=C(Br)C(=C2)O)C)C(Br)=C(C)C(=C1O)Br</smiles> is 4,6,2',4',6'-Pentabromo-3,3'-dihydroxy-5,5'-dimethyldiphenyl Ether.  It is also related to or classified as organobromine compound . It is also related to or classified as aromatic ether.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is coA ester of bkos#30. It is also related to or classified as organic molecular entity.
The molecule <smiles>NC(Cc1ccc(O)c(F)c1)C(O)=O</smiles> is 3-fluorotyrosine. Its functional parent is tyrosine. It is also related to or classified as fluorophenol, fluoroamino acid, tyrosine derivative, non-proteinogenic alpha-amino acid.
The molecule <smiles>[H]OS(=O)(=O)SS(=O)(=O)O[H]</smiles> is trithionic acid. It is a conjugate acid of trithionate(1-). It is also related to or classified as sulfur oxoacid.
The molecule <smiles>O1[C@@]23[C@]([C@]4([C@]([C@]5([C@@]([C@](CC5)([C@@H](C/C=C/C(OC)(C)C)C)[H])(CC4)C)C)(C=C2)[H])C1)(CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@@H](O)[C@H]6O)CO)C3(C)C)[H]</smiles> is Momordicoside G.  It is also related to or classified as glycoside . It is also related to or classified as cucurbitacin.
The molecule <smiles>O1[C@@]2(OC(C)(C)[C@H]([C@H]2O)C)[C@H]([C@@H]3[C@@]4([C@@]1(C5=C(C(=C(OC)C=C5)C)CC4)CC3)C)C</smiles> is Blazeispirol C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCC(=O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkos#30. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1(CC(C([C@]2([C@]1([C@@]3([C@@]([C@@H](C2)O)(C=4[C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](O[C@H]5OC(C)=O)[C@H]6C(C)(C)O6)[H])C)C)[H])C)[H])(C)C)=O)OC(C)=O</smiles> is (21S)-1,21-diacetoxy-apo-melianone.  It is also related to or classified as epoxide . It is also related to or classified as acetate ester . It is also related to or classified as tetracyclic triterpenoid, organic heterohexacyclic compound.
The molecule <smiles>O=C(O)CC=1C2=C(C=CC=C2)N(C1)C3OC(C(O)C(C3O)O)CO</smiles> is 1-(1-b-Glucopyranosyl)-1H-indole-3-acetic acid. It is also related to or classified as N-glycosyl compound . It is also related to or classified as indoles.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkos#28-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>O1C23C(C4(C(C5(C(C(CC5)C(C/C=C/C(O)(C)C)C)(CC4)C)C)C=C2)C1OC)CCC(OC6OC(C(O)C(O)C6O)CO)C3(C)C</smiles> is Goyaglycoside a.  It is also related to or classified as glycoside . It is also related to or classified as cucurbitacin.
The molecule <smiles>[H][C@@]12C[C@@H](O)CN1C(=O)[C@@H](NC(=O)[C@H](C[C@@H](O)[C@H](NC(=O)[C@]1([H])[C@@H](O)[C@@H](C)CN1C(=O)[C@@H](NC(=O)[C@@H](NC2=O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@@H](C)O)OCC[N+](C)(C)C)NC(=O)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=C(OCCCCC)C=C1)[C@@H](C)O</smiles> is A member of the family of echinocandins that inhibits 1,3-beta-D-glucan synthase. It is developed by Cidara Therapeutics and approved for the treatment of candidaemia and invasive candidiasis in patients aged >= 18 years who have limited or no alternative treatment options.  It is also related to or classified as quaternary ammonium ion . It is also related to or classified as homodetic cyclic peptide, aromatic ether, azamacrocycle, echinocandin, antibiotic antifungal drug.
The molecule <smiles>O(C1=C(O)C(OC)=CC(=C1O)C)C</smiles> is 2,4-dimethoxy-6-methylbenzene-1,3-diol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is coA ester of bkos#28. It is also related to or classified as organic molecular entity.
The molecule <smiles>N[C@H](Cc1ccc(O)c(F)c1)C(O)=O</smiles> is A member of the class of  monofluorobenzenes that is D-tyrosine substituted by a fluoro group at position 3. It is also related to or classified as D-alpha-amino acid . It is also related to or classified as monofluorobenzenes . It is also related to or classified as D-tyrosine derivative.
The molecule <smiles>CCCCCCCCCCCCOS([O-])(=O)=O</smiles> is dodecyl sulfate. It has the role of xenobiotic. It is also related to or classified as organosulfate oxoanion .
The molecule <smiles>P(=O)(OC[C@@H](O)[C@@H](O)[C@H](O[C@@H](C(=O)O)C)[C@@H](N)C=O)(O)O</smiles> is (2R)-2-[(2R,3R,4R,5R)-2-amino-4,5-dihydroxy-1-oxo-6-phosphonooxyhexan-3-yl]oxypropanoic acid. It is also related to or classified as carbohydrate phosphate, monosaccharide derivative.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCC(=O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkos#28. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1</smiles> is A dication whose structure comprises a pentane backbone linking two 1-methylpyrrolidinium groups; a nicotinic antagonist used as a ganglionic blocking agent in hypertension. It is also related to or classified as organic cation.
The molecule <smiles>NCCc1cc[nH]n1</smiles> is pyrazole in which a hydrogen adjacent to one of the nitrogen atoms is substituted by a 2-aminoethyl group. It is a histamine H2-receptor agonist used clinically to test gastric secretory function. It has the role of diagnostic agent. It has the role of histamine agonist. It has the role of gastrointestinal drug. It is also related to or classified as pyrazoles, primary amino compound.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)COC(=O)C5=CC(O)=C(O)C(O)=C5</smiles> is Eriodictyol 7-(6-galloylglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>Cc1ncc(C[n+]2cccc(CCO)c2C)c(O)n1</smiles> is A pyridinium ion having methyl and 2-hydroxyethyl groups at positions 2 and 3 respectively as well as a 4-hydroxy-2-methylpyrimid-5-ylmethyl attached to the nitrogen. It is also related to or classified as pyridinium ion.
The molecule <smiles>CC(=O)CC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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</smiles> is an oxo- and hydroxy fatty acyl-CoA whose S-acyl component is derived from 3-hydroxy-5-oxohexanoic acid. It has the role of mouse metabolite. Its functional parent is hexanoyl-CoA. Its functional parent is 3-hydroxy-5-oxohexanoic acid. It is also related to or classified as hydroxy fatty acyl-CoA, oxo-fatty acyl-CoA.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkos#26-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1=CC(C([C@]2([C@]1([C@@]3([C@@]([C@@H](C2)O)(C=4[C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](O[C@H]5OC(C)=O)[C@H]6C(C)(C)O6)[H])C)C)[H])C)[H])(C)C)=O</smiles> is epi-neemfruitin B.  It is also related to or classified as epoxide . It is also related to or classified as acetate ester . It is also related to or classified as tetracyclic triterpenoid, organic heterohexacyclic compound.
The molecule <smiles>[H][C@@]12CCC(=O)[C@@]1(C)CCC1=C2C=CC2=CC(O)=CC=C12</smiles> is A 3-hydroxy steroid that is estrone which carries two double bonds at positions 6 and 8. It is found in the urine of pregnant mare's and extensively used for estrogen replacement therapy in postmenopausal women. It has the role of antioxidant. It has the role of mammalian metabolite. It is also related to or classified as 17-oxo steroid . It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>OC1C(C2(C(C3C(C(=O)C2)(C4C(=CC3)C(C(=O)C(OC5OC(C(O)C(O)C5O)CO)=C4)(C)C)C)(C1)C)C)C(O)(C)C(=O)/C=C/C(O)(C)C</smiles> is Cucurbitacin I 2-glucoside.  It is also related to or classified as glycoside . It is also related to or classified as cucurbitacin.
The molecule <smiles>O=C(O)C1=C(OC)C(=CC=C1OC2=C(O)C=C(C)C=C2C(OC)OC)[C@@H](O)CC(C)C</smiles> is (S)-tenellic acid B dimethyl acetal. It is also related to or classified as aromatic ether.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is coA ester of bkos#26. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(=O)CC(O)CC([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxy-5-oxohexanoic acid obtained by deprotonation of the carboxy group. Its functional parent is hexanoate. It is also related to or classified as 5-oxo monocarboxylic acid anion, hydroxy monocarboxylic acid anion.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCC(=O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkos#26. It is also related to or classified as organic molecular entity.
The molecule <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)nc1N</smiles> is conjugate base of 5-methyldeoxycytidine 5'-(trihydrogen diphosphate). It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CSSCC=C(C)C</smiles> is an organic disulfide that is 3-methylbut-2-ene-1-thiol in which the thiol group is replaced by a methyldisulfanediyl group. It is a flavouring agent. It has the role of flavouring agent. Its functional parent is 3-Methyl-2-butene-1-thiol. It is also related to or classified as organic disulfide . It is also related to or classified as olefinic compound.
The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1[C@H](CC)C)C(C)C</smiles> is (3S,6S)-3-[(2S)-butan-2-yl]-6-propan-2-ylpiperazine-2,5-dione. 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](OCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkos#24-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCOP(=O)(Sc1ccccc1)Sc1ccccc1</smiles> is an organic thiophosphate that is the O-ethyl-S,S-diphenyl ester of phosphorodithioic acid.  Used to control a variety of fungal diseases on rice including blast, ear blight and stem rot. Edifenphos is moderately toxic to mammals and fish but poses more of a risk to aquatic invertebrates. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of neurotoxin. It has the role of phospholipid biosynthesis inhibitor. It has the role of antifungal agrochemical. It is also related to or classified as organic thiophosphate.
The molecule <smiles>CC(=O)N[C@H]1[C@H](OC[C@H]([NH3+])C([O-])=O)O[C@H](CO)[C@H](O)[C@@H]1OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is zwitterionic form of O-(3-O-D-galactosyl-N-acetyl-beta-D-galactosaminyl)-L-serine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>O=C1C2=C3OC(=CC(C3=C(O)C=C2C(=O)C=4C1=C(O)C(=CC4)C5OC(C(OC6OC(C(O)C(C6)OC)C)C(C5)(NC)C)C)=O)C7(OC7C)C</smiles> is Altromycin H. It is also related to or classified as glycoside . It is also related to or classified as benzochromenone.
The molecule <smiles>O=C(Oc1ccccc1)Oc1ccccc1</smiles> is A carbonate ester that is the diphenyl ester of carbonic acid. It is also related to or classified as carbonate ester.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is coA ester of bkos#24. It is also related to or classified as organic molecular entity.
The molecule <smiles>O([C@H]1[C@H](OC)[C@@H](OC)[C@@H](OC1)OC2=C3C(=C(C=4C2=CC(OC)=C(OC)C4)C5=CC=6OCOC6C=C5)C(OC3)=O)[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO</smiles> is Ramontoside. It is also related to or classified as glycoside . It is also related to or classified as lignan .
The molecule <smiles>O=C(O[C@@H](CC(=O)O)C)C1=C(O)C=C(OC)C=C1C[C@H](OC(=O)C[C@H](OC(=O)C2=C(O)C=C(O)C=C2C[C@H](OC(=O)C[C@H](O)CO)C)C)C</smiles> is Calcaride D. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCC(=O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkos#24. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CCC(=O)O2</smiles> is Estrololactone. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC</smiles> is A propanolamine that is 3-aminopropane-1,2-diol in which the hydrogen of the primary hydroxy group is substituted by 3-methylphenyl and one of the hydrogens attached to the nitrogen is substituted by 2-(3,4-dimethoxyphenyl)ethyl. A beta1 adrenoceptor antagonist, it has been shown to be as effective as other beta-blockers for the treatment of angina pectoris and hypertension. It has the role of beta-adrenergic antagonist. It has the role of antihypertensive agent. It has the role of anti-arrhythmia drug. It has the role of calcium channel blocker. It is also related to or classified as propanolamine .
The molecule <smiles>O([C@@H]1C([C@@]2([C@](C3[C@@](CC2)([C@@]4(C(=CC3OC)C(C(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC4)(C)C)[H])C)(C1)C)C)C(CCC=C(C)C)C)[C@@H]6O[C@@H]([C@@H](O)[C@@H](O)[C@H]6O)CO</smiles> is Hebevinoside X.  It is also related to or classified as glycoside . It is also related to or classified as cucurbitacin.
The molecule <smiles>O(C1=C(C(C#CC(=C)C)=C(O)C=C1)CO)C</smiles> is 2-hydroxy-5-methoxy-6-(3-methylbut-3-en-1-ynyl)benzylalcohol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkos#22-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>O=C1C=CC2OC2CCC(=CC3C14C(=O)NC(C4C(C)C(=C3)C)CC(C)C)C</smiles> is Aspochalasin G. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is coA ester of bkos#22. It is also related to or classified as organic molecular entity.
The molecule <smiles>O([C@@H]1[C@@]([C@@]2([C@](C3[C@@](CC2)([C@@]4(C(=CC3O)C(C(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC4)(C)C)[H])C)(C1)C)C)([C@@H](CCC=C(C)C)C)[H])[C@@H]6O[C@@H]([C@@H](O)[C@@H](O)[C@H]6O)CO</smiles> is Hebevinoside VI.  It is also related to or classified as glycoside . It is also related to or classified as cucurbitacin.
The molecule <smiles>CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O)[C@@H](O)CCCC([O-])=O</smiles> is the leukotriene anion that is the dianion of leukotriene C4 arising from deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group. It has the role of human metabolite. It is also related to or classified as peptide anion, leukotriene anion.
The molecule <smiles>S1C(=NC(=C1)/C=C(/[C@@H](OC)CC(=O)O)\C)C</smiles> is Methoxycarboxylic acid 42. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCC(=O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkos#22. It is also related to or classified as organic molecular entity.
The molecule <smiles>N[C@@H](Cc1ccc([O-])cc1)C([O-])=O</smiles> is the L-enantiomer of tyrosinate(2-). It has the role of fundamental metabolite. It is also related to or classified as tyrosinate(2-) .
The molecule <smiles>O=C(O)CCCCCC1=C(C=CC=C1)/C=C/C(=O)C</smiles> is Lahorenoic acid A. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@]2(O)C#C</smiles> is A 17beta-hydroxy steroid that is testosterone in which the 17beta hydrogen is replaced by an ethynyl group. Ethisterone was the first orally active progestin and is a metabolite of danazol. It has the role of drug metabolite. It has the role of progestin. Its functional parent is testosterone. It is also related to or classified as tertiary alcohol . It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as terminal acetylenic compound .
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkos#20-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>COc1ccc2c(c[n+](C)c3c4cc5OCOc5cc4ccc23)c1OC</smiles> is A benzophenanthridine alkaloid isolated from the root of Zanthoxylum simulans, Chelidonium majus L., and other Papaveraceae. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of EC 2.7.11.13 (protein kinase C) inhibitor. It is also related to or classified as organic cation, benzophenanthridine alkaloid.
The molecule <smiles>O1C([C@H]2O[C@@H]3[C@@]4([C@@]5(O)[C@]([C@]6(C=7NC=8C=C(CC(O)C(O)(C)C)C=CC8C7C[C@@H]6CC5)C)(C)CC3)[C@@H]([C@@H]2O[C@@H]1C(O)C(O)(C)C)O4)(C)C</smiles> is TC-705A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is coA ester of bkos#20. It is also related to or classified as organic molecular entity.
The molecule <smiles>[H][C@]12[C@@H](O)Cc3cc4OCOc4cc3[C@@]1([H])N(C)Cc1c3OCOc3ccc21</smiles> is chelidonine. It is also related to or classified as alkaloid fundamental parent, benzophenanthridine alkaloid, alkaloid antibiotic.
The molecule <smiles>O(C(C(OC(=O)CC(CC(O)=O)C(O)=O)C(CCCC)C)CC(CCCCCCC(O)CC(O)C([N+]=1C=C(O)C=CC1)C)C)C(=O)CC(CC(O)=O)C(O)=O</smiles> is Fumonisin FP2. Its functional parent is pentacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>O=C1NC(=CC=2C1=C(O)C=3C4=C(O)C=5C(=O)C6=C(C(O)=C(OC)C=C6O)C(C5C(=C4CCC3C2)O)=O)/C=C/C=C/C</smiles> is Fredericamycin B. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC</smiles> is A palmitate ester resulting from the formal condensation of palmitic acid with dodecan-1-ol. It is A wax ester synthesised by retinal pigment epithelial membranes. It has the role of metabolite. Its functional parent is dodecan-1-ol. It is also related to or classified as wax ester . It is also related to or classified as hexadecanoate ester .
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCC(=O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkos#20. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H]([NH3+])C([O-])=O</smiles> is zwitterionic form of L-alanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is also related to or classified as alanine zwitterion .
The molecule <smiles>O=C(O)CCCCCCCC1=C(C=C(C)C=C1)CC=C</smiles> is Solwaric acid A. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkos#1-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H](C[NH+]1CCCC1)C(=O)C1=CC=C(C=C1)C(F)(F)F</smiles> is A tertiary ammonium ion that is the conjugate acid of lanperisone resulting from the protonation of the pyrrolidine nitrogen. Major microspecies at pH 7.3. It is a conjugate acid of lanperisone. It is also related to or classified as tertiary ammonium ion .
The molecule <smiles>O=C1OC[C@@H]2C=C[C@H]3[C@H]([C@@]2([C@]1(O)CO)C)CC[C@H](C3)C</smiles> is Oblongolide W2. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.