mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1CC[C@@]23C[C@H](O)C(=O)[C@@]2(O)[C@]1(C)[C@@H](C[C@H]([C@@H]3C)C1=CCN2N(C1)C(=O)N(C2=O)C1=CC=CC=C1)OC(=O)CCl</smiles> is A triazolopyridazine that is 5,8-dihydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-1,3(2H)-dione substituted by phenyl and (2S,3aS,4S,5S,7R,8S,8aS,9R)-7-[(chloroacetyl)oxy]-2,8a-dihydroxy-4,8,9-trimethyl-1-oxooctahydro-1H-3a,8-propanoazulen-5-yl groups at positions 2 and 6, respectively. It is a small molecule inhibitor of thioredoxin, a key component of the antioxidant system in cells. It induces rapid ferroptotic death in immortalized cancer cell lines and primary cancer cells from patients. It has the role of ferroptosis inducer. It has the role of thioredoxin inhibitor. It has the role of antineoplastic agent.  It is also related to or classified as tertiary alcohol . It is also related to or classified as carboxylic ester . It is also related to or classified as secondary alcohol . It is also related to or classified as organochlorine compound . It is also related to or classified as benzenes, carbotricyclic compound, cyclic ketone, triazolopyridazine.
The molecule <smiles>C1=C(C(=O)NC(=O)N1)CNCCCCN</smiles> is an N-substituted putrescine that is thymine in which a hydrogen of the methyl group has been replaced by one of the amino groups of putrescine. It replaces about half of the thymine residues in the DNA of bacetriophage phiW-14. It is a pyrimidone, a N-substituted putrescine, a secondary amino compound, a tertiary amino compound and a pyrimidine nucleobase. It derives from a thymine.
The molecule <smiles>[H][C@@]1(CC[C@H](C)[C@@]1([H])C=O)C(=C)C=O</smiles> is A dialdehyde that is cyclopentanecarbaldehyde substituted by a methyl group at position 2 and a 3-oxo-prop-1-en-2yl group at position 5. It has been found to occur in pheromones of insects such as aphids. It has the role of volatile oil component. It has the role of animal metabolite. It has the role of plant metabolite. It is also related to or classified as dialdehyde, iridoid monoterpenoid, olefinic compound.
The molecule <smiles>CNC1=NC(NC2=CC=C3NN=CC3=C2)=C(C=C1)[N+]([O-])=O</smiles> is A member of the class of indazoles that is 1H-indazole substituted by a [6-(methylamino)-3-nitropyridin-2-yl]amino group at position 5. It is an inhibitor of heat shock factor 1 (IC50 = 1.2muM) and suppresses tumour growth in mouse xenograft models. It has the role of heat shock factor 1 inhibitor. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It is also related to or classified as C-nitro compound, aminopyridine, indazoles, aromatic amine.
The molecule <smiles>OC(=O)c1cccnc1C([O-])=O</smiles> is A quinolinate(1-) that is the tautomer of 2-carboxypyridine-3-carboxylate. It is also related to or classified as quinolinate(1-) .
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> is LSM-40723. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(O)=O)[C@@]1([H])CCCC2)C(O)=O</smiles> is A heterobicyclic compound that is trandolapril in which the ethyl ester group has been hydrolysed to the corresponding acid group. It is the active metabolite of the prodrug trandolapril. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It has the role of antihypertensive agent. It has the role of drug metabolite. It has the role of human xenobiotic metabolite. It is also related to or classified as tertiary carboxamide .   It is also related to or classified as dipeptide . It is also related to or classified as organic heterobicyclic compound, dicarboxylic acid, secondary amino compound.
The molecule <smiles>[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> is A 3-oxo-5beta-steroid that is 5beta-cholestan-3-one bearing two additional hydroxy substituents at positions 7alpha and 12alpha. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as 3-oxo-5beta-steroid . It is also related to or classified as 7alpha-hydroxy steroid . It is also related to or classified as 12alpha-hydroxy steroid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a tetracosanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
The molecule <smiles>O(C(=O)C1C(C(=CC2=C1C(O)=C(O)C=C2)C(OC(CC3=CC(O)=C(O)C=C3)C(O)=O)=O)C4=CC(O)=C(O)C=C4)C(CC5=CC(O)=C(O)C=C5)C(O)=O</smiles> is Salvianolic acid L. It is also related to or classified as benzenes, naphthalenes, ring assembly.
The molecule <smiles>O=C1OC[C@H]2[C@H](O)[C@H]3OC([C@@]4([C@H]3[C@@](C2=C1)(CCC4)C)C)=O</smiles> is Botryosphaerin F. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[H][C@](O)(CO)[C@@]([H])(O)C=O</smiles> is the L-stereoisomer of threose; a major in vivo degradation product of ascorbate. It is also related to or classified as threose.
The molecule <smiles>CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC=C2)N3CCOCC3)C4=CC5=C(C=C4)C(=NO5)C6CCNCC6</smiles> is a biaryl resulting from the formal oxidative coupling of the 6 position of 3-(piperidin-4-yl)-1,2-benzoxazole with the 3 position of p-toluic acid and subsequent condensation of the carboxy group with the primary amino group of 3-(morpholin-4-yl)aniline to give the corresponding carboxamide. An inhibitor of p38-alpha MAP kinase. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a biaryl, a member of morpholines, a member of benzamides, a member of 1,2-benzoxazoles, a member of piperidines and a secondary amino compound.
The molecule <smiles>C1=CC=CC(=C1)CC[C@H](N[C@H](C(N2C(N(C[C@H]2C(O)=O)C)=O)=O)C)C(=O)O</smiles> is A member of the class of imidazolidines that is imidapril in which the ethyl ester group has been hydrolysed to the corresponding acid group. It is the active metabolite of imidapril used to treat hypertension. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It has the role of antihypertensive agent. It has the role of drug metabolite. Its functional parent is imidapril.   It is also related to or classified as dipeptide . It is also related to or classified as dicarboxylic acid, imidazolidines, secondary amino compound, N-acylurea.
The molecule <smiles>C1=CC(=C(C=C1CC(=O)C(=O)O)O)O</smiles> is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3,4-dihydroxyphenyl group. It has a role as a metabolite. It derives from a pyruvic acid. It is a conjugate acid of a 3,4-dihydroxyphenylpyruvate.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)Nc1ccccc1</smiles> is the fatty amide resulting from the formal condensation of oleic acid and aniline. Its functional parent is oleic acid. It is also related to or classified as anilide . It is also related to or classified as fatty amide.
The molecule <smiles>CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1</smiles> is A tertiary amino compound that is N-ethyl-N-methylethanamine substituted by a 4-[(methylsulfonyl)amino]phenoxy and a 4-[(methylsulfonyl)amino]phenyl group at the terminal carbon atoms respectively. It is used as an  anti-arrhythmia drug. It has the role of anti-arrhythmia drug. It has the role of potassium channel blocker. It is also related to or classified as sulfonamide . It is also related to or classified as aromatic ether, tertiary amino compound.
The molecule <smiles>C=1C2=C(C=C(C1F)N3C(N(C(N(C3=O)C)=S)C)=O)N(C(C(O2)(F)F)=O)CC#C</smiles> is A member of the class of 1,3,5-triazinanes that is 6-sulfanylidene-1,3,5-triazinane-2,4-dione in which the hydrogens attached to the nitrogens adjacent to the thioxo group have been replace by methyl groups and in which the hydrogen attached to the remaining nitrogen has replaced by a 2,2,7-trifluoro-3-oxo-4-(prop-2-yn-1-yl)-3,4-dihydro-1,4-benzoxazin-6-yl group. A protoporphyrinogen oxidase inhibitor, it is used as a herbicide. It has the role of herbicide. It has the role of agrochemical. It has the role of EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is also related to or classified as organofluorine compound . It is also related to or classified as 1,3,5-triazinanes, benzoxazine.
The molecule <smiles>C/C(=C\\C=C\\C(C)(C)O)/C=C/C(=O)/C(=C/1\\C(=O)C[C@@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@H]([C@]3(C)C(=O)[O-])OC(=O)C)C)C)/C.[Na+]</smiles> is an organic sodium salt that is the monosodium of globostellatic acid A. Isolated from the marine sponge Stelletta globostellata, it exhibits cytotoxicity against P-388 murine leukemia cells. It has a role as a metabolite and an antineoplastic agent. It contains a globostellatate A(1-).
The molecule <smiles>CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)Nc1ccccc1</smiles> is A fatty amide conjugate of alpha-linolenic acid and aniline. Its functional parent is alpha-linolenic acid. It is also related to or classified as anilide . It is also related to or classified as fatty amide.
The molecule <smiles>O1C(C(C2=C1C=C(O)C3=C2N(C4=C(C3=O)C=CC(O)=C4OC)C)C=5C(O)=C6C(NC7=C(C6=O)C=CC(OC)=C7OC)=CC5OC)C(O)(C)C</smiles> is Citbismine B. Its functional parent is acridone. It is also related to or classified as acridines.
The molecule <smiles>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</smiles> is LSM-40724. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C=1(N(N=C(C1C(C=2C=CC(=CC2S(C)(=O)=O)C(F)(F)F)=O)C)C)O</smiles> is A pyrazole pesticide that is 1,3-dimethylpyrazol-5-ol in thich the hydrogen at position 4 has been replaced by a 2-(methylsulfonyl)-4-(trifluoromethyl)benzoyl group. A 4-hydroxyphenylpyruvate dioxygenase inhibitor, it is used as a herbicide (particularly in conjunction with the safener mefenpyr-diethyl) to control various broad-leaved weeds. It has the role of carotenoid biosynthesis inhibitor. It has the role of herbicide. It has the role of agrochemical. It has the role of EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor. It is also related to or classified as sulfone . It is also related to or classified as pyrazole pesticide, aromatic ketone, (trifluoromethyl)benzenes.
The molecule <smiles>CCC/C=C/C/C=C/C=C/C=N/NN=O</smiles> is a nitroso compound that is N-undecylnitrous hydrazide carrying double bonds at positions 1,2,4, and 7. It is a long-chain fatty acyl CoA synthetase inhibitor and interferes with lipid metabolism by inhibiting the de novo synthesis of glycerolipids and cholesterol esters. It has a role as an EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor, a vasodilator agent, an apoptosis inhibitor, a bacterial metabolite, an EC 3.1.1.64 (retinoid isomerohydrolase) inhibitor and an antimalarial. It is a nitroso compound, an olefinic compound and a hydrazone.
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)CC(=C)C(O)=O</smiles> is the S-itaconyl derivative of coenzyme A. It has the role of mouse metabolite. Its functional parent is coenzyme A. It is a conjugate acid of itaconyl-CoA(5-). It is also related to or classified as monounsaturated fatty acyl-CoA, 3-enoyl-CoA.
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino oligosaccharide that is an octadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear pentasaccharide group via a (1->3) linkage and a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched nonasaccharide group via a (1->6) linkage, while to the N-acetyl-beta-D-glucosamine residue at the reducing end is linked (1->6) an alpha-L-fucose residue. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)CC5=CC=C(C=C5)C(F)(F)F</smiles> is 1-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-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>[Cl-].COc1ccc(CC[NH2+]CC(O)COc2cccc(C)c2)cc1OC</smiles> is the hydrochloride salt of bevantolol. 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 hydrochloride.
The molecule <smiles>O1C(OC2C(O)C(OC3OC(CO)C(C3O)O)C(N)C(C2N)O)C(N)C(O)C(C1CN)O</smiles> is Neomycin K. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>C(CCCCCCCCCC(O[C@@H]1CC=2[C@]([C@]3(CC[C@]4([C@]([C@@]3(CC2)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])(C)CC1)=O)C=5N6[B-]([N+]7=C(C=CC7=CC6=CC5)C=8C=CC(=CC8)OC)(F)F</smiles> is A BODIPY dye in which the 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene skeleton is substituted at position 5 by a p-methoxyphenyl group and at position 3 by an 11-[(3beta)-cholest-5-en-3-yloxy]-11-oxoundecyl group. An orange-red BODIPY dye. It is also related to or classified as cholesteryl ester . It is also related to or classified as BODIPY dye, organic molecular entity.
The molecule <smiles>C1=CC=C(C=C1)OS(=O)(=O)O</smiles> is an aryl sulfate that is phenol bearing an O-sulfo substituent. It has a role as a human xenobiotic metabolite. It derives from a phenol. It is a conjugate acid of a phenyl sulfate.
The molecule <smiles>O(CC(C(COC1OC(C(O)C(O)C1O)CO)CC2=CC(OC)=C(O)C=C2)CC3=CC(OC)=C(O)C=C3)C4OC(C(O)C(O)C4O)CO</smiles> is Secoisolariciresinol 9,9'-diglucoside. It is also related to or classified as glycoside . It is also related to or classified as lignan .
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)CC4CC4</smiles> is 1-cyclohexyl-3-[(3S,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]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]urea. 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@@H]([NH3+])[C@H](CCC[N+](C)(C)C)O</smiles> is major microspecies at pH 7.3. Its functional parent is (3S)-3-hydroxy-L-lysine(1+) residue. Its functional parent is N(6),N(6),N(6)-trimethyl-L-lysine zwitterion. It is also related to or classified as 3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysine zwitterion .
The molecule <smiles>CC(C)(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 acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of 3-hydroxyisovaleryl-CoA. Major species at pH 7.3. It is also related to or classified as acyl-CoA oxoanion.
The molecule <smiles>CC1=CC(=CC(=C1)C(=O)OC2C[C@H]3CC[C@@H](C2)N3C)C</smiles> is a tropane alkaloid that consists of tropine in which the hydrogen of the hydroxy function is substituted by a 3,5-dimethylbenzoyl group. It has a role as a serotonergic antagonist. It is a tropane alkaloid and a benzoate ester. It derives from a tropine.
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=CS3)[C@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is N-[(3S,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-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-16-yl]-2-thiophenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(C=2NC(=C(C2C#N)Br)C(F)(F)F)=CC=C1Cl</smiles> is A pyrrole resulting from the N-dealkylation of the ethoxymethyl group of chlorfenapyr. It is the active insecticide of the proinsecticide chlorfenapyr. It has the role of acaricide. It has the role of insecticide. It has the role of antifouling biocide. It is also related to or classified as nitrile .   It is also related to or classified as organobromine compound . It is also related to or classified as organochlorine insecticide, pyrroles, organochlorine acaricide, organofluorine insecticide, organofluorine acaricide, monochlorobenzenes.
The molecule <smiles>C1C[C@H](NC1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)O</smiles> is a tripeptide composed of L-proline, L-arginine and L-proline joined in sequence by peptide linkages. It derives from a L-proline and a L-arginine.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC(=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C(=O)C3=C(O)C2)C5=CC(O)=C(O)C=C5)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO</smiles> is Quercetin-3-O-beta-D-glucose-7-O-beta-D-gentiobioside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>COc1ccc(cc1)[N+]([O-])=O</smiles> is A member of the class of 4-nitroanisoles that is anisole in which one the hydrogen meta to the methoxy group is replaced by a nitro group. It is also related to or classified as 4-nitroanisoles .
The molecule <smiles>O[C@@H]([C@H](O)C(O)=O)C(O)=O.O[C@@H]([C@H](O)C(O)=O)C(O)=O.[H][C@]12CN(CC(CC)=C1)Cc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@]1([H])[C@@](O)([C@H](OC(C)=O)[C@]3(CC)C=CCN4CC[C@]21[C@]34[H])C(=O)OC</smiles> is the D-(-)-tartrate salt of vinorelbine. It has the role of antineoplastic agent. It is also related to or classified as tartrate salt.
The molecule <smiles>O(C12C3C4N(CC5(C(C4(C6C1C(C(O)(C6)C(OC)C2)C(=O)C7=CC=C(OC)C=C7)C(OC)CC5)C3OC)COC)CC)C(=O)C</smiles> is Bulleyaconitine a. Its functional parent is aconitane. It is also related to or classified as diterpene alkaloid.
The molecule <smiles>C(CC(C[C@@H](C([O-])=O)[NH3+])O)[NH3+]</smiles> is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino groups of 4-hydroxy-L-lysine: major species at pH 7.3. It is a conjugate acid of 4-hydroxy-L-lysine. It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>C(C(=O)N)N(CC(=O)[O-])CC(=O)[O-]</smiles> is an ADA and a dicarboxylic acid dianion. It is a conjugate base of a 2,2'-[(2-amino-2-oxoethyl)imino]diacetate(1-). It is a conjugate acid of a 2,2'-[(2-azanidyl-2-oxoethyl)imino]diacetate(3-).
The molecule <smiles>[NH3+][C@@H](CCC[C@H](NC(=O)CCC([O-])=O)C([O-])=O)C([O-])=O</smiles> is dianion of N-succinyl-LL-2,6-diaminopimelic acid having anionic carboxy groups and an ionic primary amino group; major species at pH 7.3. It is also related to or classified as N-acyl-L-alpha-amino acid anion .
The molecule <smiles>OC=1CCC(C1)C</smiles> is an alicyclic compound that is cyclopentene substituted at positions 1 and 3 by hydroxy and methyl groups respectively.  It is also related to or classified as enol . It is also related to or classified as alicyclic compound.
The molecule <smiles>C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OS(=O)(=O)[O-])C)O</smiles> is a steroid sulfate oxoanion that is the conjugate base of (3beta,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a (3beta,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate.
The molecule <smiles>CNCCCC1C2=CC=CC=C2C=CC3=CC=CC=C13</smiles> is an organic tricyclic compound. It has a role as an antidepressant. It derives from a hydride of a dibenzo[a,d][7]annulene.
The molecule <smiles>NC(CC(=O)C(O)=O)C(O)C(O)COP(O)(O)=O</smiles> is AminoDAHP. It is a conjugate acid of 4-amino-3,4-dideoxy-D-arabino-heptulosonate 7-phosphate. It is also related to or classified as carbohydrate phosphate, monosaccharide derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a very long-chain fatty acid that is tricosane in which one of the methyl groups has been oxidised to the corresponding carboxylic acid. It has a role as a plant metabolite, a human metabolite and a Daphnia magna metabolite. It is a straight-chain saturated fatty acid and a very long-chain fatty acid. It is a conjugate acid of a tricosanoate.
The molecule <smiles>CN(CC(=O)N1CCC2=CC=CC=C21)S(=O)(=O)C3=CC=C(S3)Br</smiles> is 5-bromo-N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-methyl-2-thiophenesulfonamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(C(=O)C(=O)[O-])F</smiles> is the anion of 3-fluoropyruvic acid. It derives from a pyruvate. It is a conjugate base of a 3-fluoropyruvic acid.
The molecule <smiles>C[C@@H](COC1=CC=CC=C1CC2=CC=CC=C2)N3CCCCC3</smiles> is a 1-[1-(2-benzylphenoxy)propan-2-yl]piperidine that has S configuration. The racemate comprising equimolar amounts of (R)- and (S)-benproperine is used as a cough suppressant. It is a conjugate base of a (S)-benproperine(1+). It is an enantiomer of a (R)-benproperine.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCC/C=C/C(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion resulting from the deprotonation of the carboxy group of oscr#7. The conjugate base of oscr#7 and the major species at pH 7.3. It is a conjugate base of an oscr#7.
The molecule <smiles>CCCCCCCCCCCCCC/C=C/OC[C@H](COP(=O)([O-])OCC[NH3+])O</smiles> is 1-(alk-1-enyl)-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl group is specified as (E)-hexadec-1-enyl. It is a tautomer of a 1-[(E)-hexadec-1-enyl]-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>CN(C)CCOC1=CC=C(C=C1)C2=NC(=C(N2)C3=CC=NC=C3)C4=CC5=C(C=C4)C(=NO)CC5</smiles> is a ketoxime that is the oxime of indan-1-one in which the hydrogen at position 5 has been replaced by an imidazol-5-yl group which has itself been substituted at positions 2 and 4 by p-[2-(dimethylamino)ethoxy]phenyl and pyridin-4-yl groups, respectively. It is a ketoxime, a member of imidazoles, a tertiary amino compound, an aromatic ether and a member of pyridines.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)[O-])O)C4=CC=C(C=C4)O)O)O)O</smiles> is a flavonoid oxonion resulting from the deprotonation of the hydroxy group at position 7 of the flavone moiety of afzelin (kaempferol 3-O-alpha-L-rhamnoside). The major species at pH 7.3. It is a conjugate base of an afzelin.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=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 A 3-oxo-fatty acyl-CoA arising from deprotonation of the phosphate and diphosphate functions of 3-oxodocosanoyl-CoA; principal microspecies at pH 7.3. It is also related to or classified as long-chain 3-oxo-fatty acyl-CoA(4-) . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-) .