mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCOC(=O)C1C(C(=C(N=C1C)C)C(=O)OCC)C(=O)OCC(=O)N2CCC3=CC=CC=C32</smiles> is 2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylic acid O4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] ester O3,O5-diethyl ester. It is also related to or classified as indoles.
The molecule <smiles>CC(C)(C)C(=O)OCOP(=O)(COCCN1C=NC2=C1N=CN=C2N)OCOC(=O)C(C)(C)C</smiles> is an organic phosphonate that is the dipivoxil ester of adefovir. A prodrug for adefovir, an HIV-1 reverse transcriptase inhibitor, adefovir pivoxil is used to treat chronic hepatitis B viral infection. It has the role of antiviral drug. It has the role of prodrug. It has the role of nephrotoxic agent. It has the role of HIV-1 reverse transcriptase inhibitor. It has the role of DNA synthesis inhibitor. Its functional parent is adefovir. It is also related to or classified as 6-aminopurines . It is also related to or classified as ether . It is also related to or classified as organic phosphonate, carbonate ester.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is N-[[(3R,9R,10S)-16-(benzenesulfonamido)-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]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=CNNC(=O)C2=CC=C(C=C2)Cl)N=C1</smiles> is 4-chloro-N'-(2-pyrrolylidenemethyl)benzohydrazide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>[H]C(=O)[C@@H](O)[C@@H](O)[C@@H](O)CO</smiles> is aldehydo-L-ribose. It is also related to or classified as L-ribose . It is also related to or classified as aldehydo-ribose .
The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC[C@@H](C)[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)C(NC1=O)C(C)C)[C@H](C)C(C)C</smiles> is A cyclodepsipeptide antibiotic, which is isolated from the filamentous fungus Aureobasidium pullulans R106 and is toxic to yeast at low concentrations (0.1-0.5 ug/ml). It has the role of inositol phosphorylceramide synthase inhibitor.  It is also related to or classified as cyclodepsipeptide . It is also related to or classified as peptide antibiotic.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCCCCC(=O)OCC(CO)O</smiles> is a fatty acid ester resulting from the formal condensation of the hydroxy group at position-1 of glycerol with the carboxy group of (15Z)-tetracosenoic acid. It is a 1-monoglyceride and a fatty acid ester. It derives from a glycerol and a (15Z)-tetracosenoic acid.
The molecule <smiles>CCC(C)C(C(=O)O)NC</smiles> is an isoleucine derivative that is isoleucine in which one of the hydrogens attached to the alpha-nitrogen is substituted by a methyl group. It is an isoleucine derivative and a N-methyl-amino acid.
The molecule <smiles>[H][C@]1(OC[C@](O)(CO)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H](CO)O[C@H]1OCCc1ccc(O)cc1</smiles> is A  phenylethanoid that is the 4-O-E-caffeoyl-O-[beta-D-apiofuranosyl-(1->2)]-beta-D-glucopyranosyl derivative of 4-(2-hydroxyethyl)phenol. Isolated from  Lepisorus contortus, it exhibits inhibitory activities against  aromatase and NF-kappaB. It has the role of EC 1.14.14.14 (aromatase) inhibitor. It has the role of NF-kappaB inhibitor. 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 alkyl caffeate ester . It is also related to or classified as phenylethanoid.
The molecule <smiles>CC(C)CC(C(=O)O)[NH3+]</smiles> is an alpha-amino-acid cation that is the conjugate acid of leucine, arising from protonation of the amino group. It is a conjugate acid of a leucine.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)NCCOP(=O)(O)O</smiles> is a N-acylethanolamine phosphate in which the acyl group is specifed as (9Z)-octadec-9-enoyl. It is a lysophosphatidic acid-1 (LPA1) receptor agonist. It derives from an oleic acid.
The molecule <smiles>O(C(C)(C)C)C(=O)N1CC(NCCC1)C(OCC)=O</smiles> is 1-tert-Butyl 3-ethyl 1,4-diazepane-1,3-dicarboxylate. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>COC1=CC(=CC(=C1O)O)/C=C/C(=O)O</smiles> is ferulic acid in which the ring hydrogen at position 5 is substituted by a hydroxy group. It is a hydroxycinnamic acid and a methoxycinnamic acid. It is a conjugate acid of a 5-hydroxyferulate.
The molecule <smiles>[Na+].CCC#CC(C)C1(CC=C)C(=O)N=C([O-])N(C)C1=O</smiles> is the sodium salt of methohexital. It has the role of intravenous anaesthetic. It is also related to or classified as organic sodium salt.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl</smiles> is N-[(3S,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H]3CO[C@@](C)(O[C@@H]3[C@H](O)[C@H]2NC(C)=O)C(O)=O)[C@H]1O</smiles> is an amino trisaccharide consisting of beta-L-rhamnose at the reducing end having a 4,6-O-[(1S)-1-carboxyethylidene]-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl group attached at the 4-position. It is also related to or classified as amino trisaccharide, cyclic ketal, carbohydrate derivative.
The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCCC(=O)[O-])OO</smiles> is a monocarboxylic acid anion that is the conjugate base of N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]-gamma-aminobutanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and a N-acyl-gamma-aminobutyrate. It is a conjugate base of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutyric acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OCC</smiles> is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of arachidic (icosanoic) acid with the hydroxy group of ethanol. It derives from an icosanoic acid.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O</smiles> is a flavone C-glycoside that is luteolin substituted by a 2-O-alpha-L-rhamnopyranosyl-(1''->2')]-beta-D-xylopyranosyl residue at positon 6. It has been isolated from the leaves and roots of Petrorhagia velutina. It has a role as a plant metabolite. It is a disaccharide derivative, a flavone C-glycoside and a tetrahydroxyflavone. It derives from a luteolin.
The molecule <smiles>CN1C(=CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O</smiles> is a member of the class of dihydrofolic acids that is dihydrofolic acid carrying a methyl substituent at position 5. It has a role as a mouse metabolite, a rat metabolite and a human xenobiotic metabolite.
The molecule <smiles>C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)OC(=O)C(C)C)C)O)F)C</smiles> is a steroid ester, an 11beta-hydroxy steroid, a 20-oxo steroid, an acetate ester, a fluorinated steroid and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a betamethasone.
The molecule <smiles>N1(C(=CC(C(=C1C2=CC=C(C=C2)Cl)C(=O)[O-])=O)C)CC</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of karetazan. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=NC=CN=C3</smiles> is 2-methoxy-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO[C@@]8(C[C@@H]([C@H]([C@@H](O8)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O</smiles> is a branched amino oligosaccharide that is a dodecasaccharide derivative comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the reducing-end N-acetyl-beta-D-glucosamine residue of which is linked (1->6) an alpha-L-fucosyl residue, while to the beta-D-mannose residue are linked two N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide units via (1->3) and (1->6) linkages. It is a glucosamine oligosaccharide and an amino oligosaccharide.
The molecule <smiles>CC[C@H](C)C(=O)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A monosaccharide derivative that consists of multifidol attached to a  beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. Isolated from Acacia mearnsii, it exhibits anti-inflammatory activity. It has the role of metabolite. It has the role of cyclooxygenase 1 inhibitor. It has the role of anti-inflammatory agent. Its functional parent is multifidol. It is also related to or classified as beta-D-glucoside . It is also related to or classified as butanone, resorcinols, monosaccharide derivative.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C</smiles> is (4S,7R,8S)-N-(3,5-dimethyl-4-isoxazolyl)-14-[[(3-fluoroanilino)-oxomethyl]amino]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3[C@H]([C@H]2/C=C/C4=[NH+]C=C(C=C4)C5=CC(=CC=C5)F)[C@H](OC3=O)C</smiles> is a pyridinium ion obtained by protonation of the pyridine nitrogen in vorapaxar. It is a conjugate acid of a vorapaxar.
The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP(O)(=O)O[C@H]1OC[C@H](N)[C@H](O)[C@H]1O</smiles> is A lipid A derivative in which the phospho group at the anomeric carbon is esterified with a 4-amino-4-deoxy-beta-L-arabinopyranosyl group. It is a conjugate acid of lipid IIA(3-). It is a conjugate acid of lipid IIA(2-). It is also related to or classified as lipid As.
The molecule <smiles>CSCCC(=O)/C(=C/[O-])/O</smiles> is conjugate base of 1,2-dihydroxy-5-(methylthio)pent-1-en-3-one arising from deprotonation of the 2-hydroxy group. It is a conjugate base of a 1,2-dihydroxy-5-(methylthio)pent-1-en-3-one.
The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)NCC(=O)[O-]</smiles> is an N-acylglycinate resulting from the deprotonation of the carboxy group of N-[(9Z)-hexadecenoyl]glycine. The major species at pH 7.3. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-[(9Z)-hexadecenoyl]glycine.
The molecule <smiles>[O-]c1ccccc1[N+]([O-])=O</smiles> is the conjugate base of 2-nitrophenol; major apecies at pH 7.3. It is also related to or classified as phenolate anion.
The molecule <smiles>C1=CC(=CC(=C1)C(F)(F)F)C(=O)O</smiles> is a benzoic acid carrying a trifluoromethyl substituent at the 3-position. It is a member of benzoic acids and a member of (trifluoromethyl)benzenes.
The molecule <smiles>C[C@H](C[C@@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C)O)C(C)C</smiles> is a brassinosteroid that is 6-deoxocathasterone in which the hydroxy group at position 3 has been oxidised to the corresponding ketone. It is a brassinosteroid, a 22-hydroxy steroid and a 3-oxo-5alpha-steroid. It derives from a hydride of a campestane.
The molecule <smiles>C1CC2=C(C1)SC3=C2C(=O)NC(=N3)SCCCC(=O)NCCCO</smiles> is N-(3-hydroxypropyl)-4-[(1-oxo-2,6,7,8-tetrahydrocyclopenta[2,3]thieno[2,4-b]pyrimidin-3-yl)thio]butanamide. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)[O-])O)SC[C@@H](C(=O)NCC(=O)[O-])[NH3+]</smiles> is the leukotriene anion that is the monoanion of leukotriene D4 arising from deprotonation of the two carboxy groups and protonation of the cysteinyl alpha-amino group. It is a leukotriene anion and a peptide anion. It is a conjugate base of a leukotriene D4.
The molecule <smiles>I[H]</smiles> is A diatomic molecule containing covalently bonded hydrogen and iodine atoms. It has the role of mouse metabolite. It is a conjugate acid of iodide.  It is also related to or classified as hydrogen halide . It is also related to or classified as gas molecular entity, mononuclear parent hydride.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC</smiles> is 1-(3-fluorophenyl)-3-[(4R,7R,8R)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])(=O)O[C@H]1OC[C@H](N)[C@H](O)[C@H]1O</smiles> is the lipid oxoanion formed from lipid IIA by deprotonation of the phosphate hydroxy groups. It is also related to or classified as lipid A oxoanion.
The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4([C@@H](CO)O)O)C)O</smiles> is a 17alpha-hydroxy-C21-steroid that is cortisol in which the 20-oxo group has been reduced to a hydroxy group. It is a metabolite of cortisol identified in the urine of horses and humans, and its urinary excretion is increased in obesity. It has a role as a human urinary metabolite and a mammalian metabolite. It is a 21-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 20-hydroxy steroid, an 11beta-hydroxy steroid and a 17alpha-hydroxy-C21-steroid. It derives from a cortisol.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=CC3=C(N=CN=C32)N)CO)O</smiles> is an N-glycosylpyrrolopyrimidine that is tubercidin in which the hydroxy group at position 2 of the ribose moiety has been replaced by a hydrogen. It is a deoxyribonucleoside and a N-glycosylpyrrolopyrimidine.
The molecule <smiles>COc1cc(CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A monosaccharide derivative that consists of 4-(hydroxymethyl)-2,6-dimethoxyphenol attached to a  beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. Isolated from  Acacia mearnsii it exhibits cytotoxic activity. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as primary alcohol .  It is also related to or classified as beta-D-glucoside . It is also related to or classified as benzyl alcohols, aromatic ether, monosaccharide derivative.
The molecule <smiles>OS(=O)O</smiles> is a sulfur oxoacid. It is a conjugate acid of a hydrogensulfite. It is a tautomer of a sulfonic acid.
The molecule <smiles>CCN(C(=O)N)N=O</smiles> is a member of the class of N-nitrosoureas that is urea in which one of the nitrogens is substituted by ethyl and nitroso groups. It has a role as an alkylating agent, a mutagen, a carcinogenic agent and a genotoxin. It derives from a urea.
The molecule <smiles>[O]S[O-]</smiles> is dioxidosulfate(.1-). It is also related to or classified as sulfur oxoanion, inorganic radical anion, sulfur oxide.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)CCC(F)(F)F</smiles> is LSM-40489. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is 1-[(5R,6R,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-fluorophenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CC(=O)NS(=O)(=O)O1</smiles> is a sulfamate ester that is 1,2,3-oxathiazin-4(3H)-one 2,2-dioxide substituted by a methyl group at position 6. It has a role as a xenobiotic, an environmental contaminant and a sweetening agent. It is a sulfamate ester, an organonitrogen heterocyclic compound, an oxacycle and an organic heteromonocyclic compound.
The molecule <smiles>C(CCN)C[C@@H](C(=O)O)NC(=O)[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O</smiles> is an L-lysine derivative arising from amide formation between N-2 of L-lysine and the carboxy group of alpha-D-galactopyranuronic acid. It has a role as an epitope.
The molecule <smiles>COc1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A monosaccharide derivative that consists of 2-methoxybenzene-1,4-diol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. It is  isolated from Acacia mearnsii. It has the role of metabolite. It is also related to or classified as beta-D-glucoside . It is also related to or classified as phenols . It is also related to or classified as aromatic ether, monosaccharide derivative.
The molecule <smiles>CN1CC[C@H]2CC[C@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> is LSM-40494. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is an alpha-D-galactoside having a methyl substituent at the anomeric position.  It is also related to or classified as alpha-D-galactoside . It is also related to or classified as methyl D-galactoside, monosaccharide derivative.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)[O-]</smiles> is a long-chain fatty acid anion that is the conjugate base of 9-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite, a hypoglycemic agent and an anti-inflammatory agent. It is a conjugate base of a 9-PAHSA.
The molecule <smiles>CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O</smiles> is an oxazinoquinolone carrying carboxy, fluoro, methyl and 4-methylpiperazino substituents. A synthetic fluoroquinolone antibacterial agent, it inhibits the supercoiling activity of bacterial DNA gyrase, halting DNA replication. It has a role as a DNA synthesis inhibitor, an antiinfective agent and an antibacterial drug. It is an oxazinoquinoline, a N-alkylpiperazine, a N-arylpiperazine, a 3-oxo monocarboxylic acid, an organic heterotricyclic compound, a quinolone antibiotic and a fluoroquinolone antibiotic.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a ceramide 1-phosphate that is the N-icosanoyl derivative of sphingosine. It derives from a sphingosine and an icosanoic acid. It is a conjugate acid of a N-eicosanoylsphingosine 1-phosphate(2-).
The molecule <smiles>C([C@@H](C(=O)[O-])N)SSC[C@@H](C(=O)[O-])N</smiles> is the L-alpha-amino acid anion that is a conjugate base of L-cystine, formed by loss of a proton from each of the carboxy groups. It is the major microspecies at pH > 9.4. It has a role as a human metabolite. It is a conjugate base of a L-cystine.
The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC(=C4)F</smiles> is (6R,7S,8R)-4-(3-fluorophenyl)sulfonyl-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC1CC(CC(C1)(C)C)NC(=O)C2=NC=NN2</smiles> is N-(3,3,5-trimethylcyclohexyl)-1H-1,2,4-triazole-5-carboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>CSCCC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is an thia-alkylglucosinolic acid that is propylglucosinolic acid in which a hydrogen attached to the terminal carbon of the propyl group has been replaced by a methylsulfanediyl group. It is a thia-alkylglucosinolic acid and an organic sulfide. It derives from a propylglucosinolic acid. It is a conjugate acid of a glucoiberverin(1-).
The molecule <smiles>O[C@@H]1CO[C@H](O)[C@H](O)[C@@H]1O</smiles> is A D-ribopyranose with an alpha-configuration at the anomeric position. It is also related to or classified as D-ribopyranose .
The molecule <smiles>O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)ccc34)c3cc(O)c(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> is A  ring assembly that consist of (+)-catechin and epirobinetinidol units. Isolated from Acacia mearnsii, it exhibits inhibitory activity against alpha-amylase. It has the role of metabolite. It has the role of EC 3.2.1.1 (alpha-amylase) inhibitor. Its functional parent is (+)-catechin. It is also related to or classified as ring assembly, hydroxyflavan.
The molecule <smiles>C([C@@H](C(=O)[O-])N)S(=O)[O-]</smiles> is dianion of 3-sulfino-L-alanine arising from deprotonation of carboxy and sulfinate groups. It is a L-alpha-amino acid anion and an alkanesulfinate. It is a conjugate base of a 3-sulfino-L-alanine(1-).
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H](C(=C)O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of UDP-N-acetylgalactosamine-5,6-ene. It has a role as a bacterial metabolite. It is a conjugate base of an UDP-N-acetylgalactosamine-5,6-ene.
The molecule <smiles>C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl</smiles> is an organochlorine compound that is diphenylmethane in which each of the phenyl groups is substituted by chlorines at positions 2, 3, and 5, and by a hydroxy group at position 6. An antiseptic that is effective against Gram-positive organisms, it is used in soaps and creams for the treatment of various skin disorders. It is also used in agriculture as an acaricide and fungicide, but is not approved for such use within the European Union. It has a role as an antiseptic drug, an acaricide, an antibacterial agent and an antifungal agrochemical. It is a polyphenol, a trichlorobenzene and a bridged diphenyl fungicide.
The molecule <smiles>CCC(=C)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine compound having 2-ethylacryloyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine. It is a tautomer of an O-tiglylcarnitine.
The molecule <smiles>O[C@@H]1C=C(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]1N1C=CC(=O)NC1=O</smiles> is ddhUTP. Its functional parent is UTP. It is a conjugate acid of 3'-deoxy-3',4'-didehydro-UTP(4-). It is also related to or classified as pyrimidone.