mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@]1(Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)[C@H](OC)C(=O)[C@@H](O)[C@@H](C)O</smiles> is mithramycin. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of EC 2.7.7.6 (RNA polymerase) inhibitor.  It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as carbohydrate-containing antibiotic, anthracycline antibiotic, aureolic acid.
The molecule <smiles>OCC=1[C@H]([C@@H](CC1CO)O)CCO</smiles> is an alicyclic compound that is cyclopent-3-en-1-ol carrying additional hydroxymethyl substituents at positions 3 and 4 as well as a 2-hydroxyethyl substituent at position 2 (the 1R,2R-diastereomer). It has the role of sedative. It has the role of plant metabolite. It is also related to or classified as primary allylic alcohol . It is also related to or classified as tetrol, alicyclic compound.
The molecule <smiles>C[S+](C)CCC(=O)[O-]</smiles> is a sulfonium betaine obtained by deprotonation of the carboxy group of 3-dimethylsulfoniopropionic acid. It has a role as an osmolyte and a marine metabolite.
The molecule <smiles>O1C(CCC2=C1C(=C(OC)C(=C2O)C)C)C3=CC=4OCOC4C=C3O</smiles> is 5,2'-Dihydroxy-7-methoxy-6,8-dimethyl-4',5'-methylenedioxyflavan. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CC(=O)CC(=O)CC([O-])=O</smiles> is the conjugate base of triacetic acid; major species at pH 7.3. It is also related to or classified as dioxo monocarboxylic acid anion.
The molecule <smiles>Oc1ccc(cc1OS([O-])(=O)=O)-c1oc2cc(OS([O-])(=O)=O)cc(O)c2c(=O)c1OS([O-])(=O)=O</smiles> is trianion of quercetin 3,3',7-trissulfate arising from deprotonation of the three sulfate OH groups. It is a conjugate acid of quercetin 3,3',7-trissulfate(4-). It is also related to or classified as aryl sulfate oxoanion . It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>CC[C@H](C)[C@H]1C(=O)OC2N1C3=C(C4=C2C=C(C=C4O)C)C(=O)C5=C(C3=O)C(=CC=C5)O</smiles> is a organic heteropentacyclic compound that is 1,2,8,13-tetrahydro-3aH-benzo[b][1,3]oxazolo[3,2-f]phenanthridine which carries oxo groups at positions 2, 8 and 13, methyl group at position 5, hydroxy groups at positions 7 and 12, and a (2R)-butan-2-yl group at position 1. It is a mixture of epimers at the hemiaminal carbon (position 3a). It is a jadomycin, an organic heteropentacyclic compound, a member of p-quinones and a polyphenol.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)[O-])N[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O</smiles> is an organophosphate oxoanion resulting from deprotonation of the phosphate and carboxy groups of N-(5-phospho-beta-D-ribosyl)anthranilic acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an anthranilate. It is a conjugate base of a N-(5-phospho-beta-D-ribosyl)anthranilic acid.
The molecule <smiles>O=C1C2=C(O)C(=CC=C2C(=O)C=3C1=CC4=C(O)C=C(C=C4C3O)C)C5OC(C(O)C(C5)OC6OC(C(O)CC6)C)C</smiles> is Quanolirone II. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>N1CCCC[C@H]1C(O)=O</smiles> is the L-enantiomer of pipecolic acid. It is a metabolite of lysine. It has the role of plant metabolite. It has the role of human metabolite. It is a conjugate acid of L-pipecolate. It is also related to or classified as pipecolic acid .
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC</smiles> is 1-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Ni+2]</smiles> is a hydrate that is the hexahydrate of nickel sulfate. It has a role as a sensitiser. It contains a nickel sulfate.
The molecule <smiles>[NH3+]C(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O</smiles> is the amino acid zwitterion formed from thyroxine by transfer of a proton from the carboxy group 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=C(N[C@H](COC(=O)C)CCCCNC(=O)C[C@H](NC=O)C)C[C@H](NC=O)C</smiles> is SF2768 I. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1[C@](OC(C[C@@H](C(C([C@@H]([C@H]([C@H](CCC[C@@]2([C@]1(O2)[H])[H])C)O)C)=O)(C)C)O)=O)(/C(=C/C=3N=C(SC3)C)/C)[H]</smiles> is an epithilone that is epothilone C in which the double bond in the macrocyclic lactone ring has been oxidised to the corresponding epoxide (the 13R,14S diastereoisomer). It has the role of metabolite. It has the role of antineoplastic agent. It has the role of tubulin modulator. It has the role of microtubule-stabilising agent. It is also related to or classified as epoxide . It is also related to or classified as epothilone.
The molecule <smiles>CCC1(C(=O)NC(=O)N(C)C1=O)c1ccccc1</smiles> is A member of the class of barbiturates, the structure of which is that of barbituric acid substituted at N-1 by a methyl group and at C-5 by ethyl and phenyl groups. It has the role of anticonvulsant. It is also related to or classified as barbiturates .
The molecule <smiles>C(=NO)C=NO</smiles> is an aldoxime obtained by formal condensation of glyoxal with two molar equivalents of hydroxylamine. It derives from a glyoxal.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)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)NC(=O)C)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C)O)O)O)CO)O)O</smiles> is a branched amino hexasaccharide consisting of a D-glucose residue which carries an N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-glucosyl unit linked (1->6) and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl unit linked (1->4).
The molecule <smiles>O=C(OC)NC1=COC(=C1)C(=O)NC2=COC(=C2)C(=O)N</smiles> is Proximicin A. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>OC([C@H]1NC([C@](CC1)(CN)O)=O)=O</smiles> is A delta-lactam that is L-pipecolic acid carrying additional hydroxy and aminomethyl substituents at position 5 as well as an oxo substituent at position 6. It has the role of bacterial metabolite. Its functional parent is L-pipecolic acid.   It is also related to or classified as delta-lactam . It is also related to or classified as amino alcohol, N-acyl-L-alpha-amino acid.
The molecule <smiles>CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@]34CO4)O2)O)C)CO</smiles> is a trichothecene mycotoxin produced by Fusarium to which wheat, barley, maize (corn) and their products are susceptible to contamination. It has a role as a mycotoxin. It is a trichothecene, a cyclic ketone, a secondary alpha-hydroxy ketone, a primary alcohol, an enone and a triol.
The molecule <smiles>OCCN(CCO)CCS(O)(=O)=O</smiles> is A Good's buffer substance, pKa = 7.15 at 20 degreeC. It is a conjugate acid of 2-[bis(2-hydroxyethyl)amino]ethanesulfonate. It is also related to or classified as amino sulfonic acid, BES.
The molecule <smiles>CC[C@@H](C)C[C@@H](C)\C=C(C)\C=C\C=C\C(=O)c1c(O)c(cn(O)c1=O)[C@@]1(O)CC[C@H](O)CC1</smiles> is A pyridine alkaloid that is 1,4-dihydroxypyridin-2(1H)-one substituted by a cis-1,4-dihydroxycyclohexyl group at position 5 and a (2E,4E,6E,8R,10R)-6,8,10-trimethyldodeca-2,4,6-trienoyl moiety at position 3. It is isolated from the mycelium of the entomogenous fungus, Paecilomyces militaris and has been found to induce pronounced neurite sprouting. It has the role of metabolite.   It is also related to or classified as tertiary alcohol . It is also related to or classified as secondary alcohol .  It is also related to or classified as enone . It is also related to or classified as dihydroxypyridine, pyridine alkaloid, pyridone, aromatic ketone.
The molecule <smiles>CCCCCCC(C/C=C/CCCCCCCC(=O)O)OP(=O)(O)O</smiles> is a carboxyalkyl phosphate that is (9E)-octadecenoic acid carrying a phosphonooxy substituent at position 12. It derives from an elaidic acid. It is a conjugate acid of a (9E)-12-(phosphonooxy)octadecenoate(3-).
The molecule <smiles>O=C1C2=C(O)C(=CC=C2C(=O)C3=C1C=C4C(=O)C[C@@](CC4=C3O)(O[C@@H]5O[C@H]([C@@H](O[C@@H]6O[C@H](C(=O)C=C6)C)CC5)C)C)[C@@H]7O[C@@H]([C@H]8O[C@@H]9O[C@@H](C)C(C[C@@H]9O[C@@H]8C7)=O)C</smiles> is Grincamycin G. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>[H][C@@]12CCCCN1C[C@@H]1C[C@H]2CN2CCCC[C@]12[H]</smiles> is sparteine. It is also related to or classified as quinolizidine alkaloid, quinolizidine alkaloid fundamental parent.
The molecule <smiles>C[NH+]1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O</smiles> is an organic cation that is the conjugate acid of oxycodone, obtained by protonation of the tertiary amino group of oxycodone. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an oxycodone.
The molecule <smiles>O=C1C2=C(O)C=3C(=CC(O)=CC3CC(=O)C[C@@H](O)C)C=C2C(=O)C=4C1=C(O)C(=C(O)C4)C</smiles> is UCE-6. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
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)C(=O)NC(C)C</smiles> is 1-[[(3R,9S,10R)-16-[[(cyclohexylamino)-oxomethyl]amino]-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-9-yl]methyl]-1-methyl-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCC(C)(C)C1=CC2=C(C=C1)[C@@H]3CC(=CC[C@H]3C(O2)(C)C)C</smiles> is a dibenzopyran that is Delta(9)-tetrahydrocannabinol which is lacking the hydroxy group and in which the pentyl group at position 3 has been replaced by a 1,1-dimethylbutyl group. A potent and highly selective CB2 receptor agonist. It has a role as a CB2 receptor agonist, an antineoplastic agent, a vasodilator agent, an anti-inflammatory agent, an apoptosis inhibitor, an analgesic and an opioid analgesic. It is a dibenzopyran, an organic heterotricyclic compound and a benzochromene.
The molecule <smiles>[O-][N+](=O)NCN[N+]([O-])=O</smiles> is methylenedinitramine. It is also related to or classified as nitramine . It is also related to or classified as one-carbon compound.
The molecule <smiles>C1COCO1</smiles> is a cyclic acetal that is pentane in which the carbon atoms at positions 1 and 3 are replaced by oxygen atoms respectively. It is a dioxolane and a cyclic acetal.
The molecule <smiles>CC(C)=CCC\C(CC(O)=O)=C/C(=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 3-(4-methylpent-3-en-1-yl)pent-2-enedioyl-CoA. Its functional parent is coenzyme A. It is a conjugate acid of 3-(4-methylpent-3-en-1-yl)pent-2-enedioyl-CoA(5-). It is also related to or classified as 2-enoyl-CoA.
The molecule <smiles>O=C1Cc2ccccc2C1</smiles> is an indanone with an oxo substituent at position 2. It is a metabolite of indane. It has the role of xenobiotic metabolite. It is also related to or classified as indanone.
The molecule <smiles>CCC(C(=O)[O-])O</smiles> is a hydroxy fatty acid anion that is the conjugate base of 2-hydroxybutyric acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite. It derives from a butyrate. It is a conjugate base of a 2-hydroxybutyric acid.
The molecule <smiles>ClC1=C2C3=C4C=5[C@@H](OC([C@@H]6[C@]3(O)[C@H](C6)C(C2)=C)(C)C)[C@]7(O)CC[C@@]8([C@@]([C@]7(C5NC4=C1)C)(CC[C@H]9[C@@]8%10O[C@@H]%10[C@@H](O)[C@H](O9)C(=C)C)C)O</smiles> is 19-hydroxypenitrem A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>Cc1cc2Nc3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C</smiles> is dianion of reduced flavin mononucleotide arising from deprotonation of both phosphate OH groups. It has the role of cofactor. It has the role of Saccharomyces cerevisiae metabolite. It is a conjugate acid of FMNH2(3-). It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1=CC(=CC=C1N=NC2=CC(=C(C=C2)N)S(=O)(=O)O)S(=O)(=O)O</smiles> is a member of the class of azobenzenes that is azobenzene in which one of the phenyl groups is substituted at the para position by a sulfo group, while the other is substituted at a meta position by a sulfo group and at the para position by an amino group. The disodium salt is the biological stain 'fast yellow'. It is a member of azobenzenes, an amino sulfonic acid and a primary arylamine. It is a conjugate acid of a 4-aminoazobenzene-3,4'-disulfonate.
The molecule <smiles>C(CCCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCCCC</smiles> is A fluoroalkane that is hexadecane in which all of the hydrogen atoms at positions 1, 2, 3, 4, 5, and 6 have been replaced by fluorine atoms. It has the role of nonionic surfactant. It is also related to or classified as fluoroalkane . It is also related to or classified as fluorohydrocarbon.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C</smiles> is a cholesterol ester obtained by the formal condensation of cholesterol with palmitic acid. It has a role as a human metabolite and a mouse metabolite. It derives from a hexadecanoic acid.
The molecule <smiles>O=C1O[C@](C(=O)OC)(CC2=CC(OC)=C(O)C(=C2)CC(=O)C)C(=C1O)C3=CC=C(OC)C=C3</smiles> is Terrelactone B. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)C)O)O</smiles> is a cucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at positions 5 and 23; a hydroxy function at C-25 is acetylated. It is a cucurbitacin, a secondary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a hydride of a lanostane.
The molecule <smiles>C=12[N-]C(NC(C1NC=3C(N2C[C@@H]([C@@H]([C@@H](COP([O-])([O-])=O)O)O)O)=CC(=C(C3)C)C)=O)=O</smiles> is A organophosphate oxoanion obtained by deprotonation of the phosphate OH groups as well as position N1 of FMNH2. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>[C@H]1([C@H](C([C@H]([C@@H](C1[NH+]=C(N)N)O)O)O)O)O</smiles> is conjugate acid of 1-guanidino-1-deoxy-scyllo-inositol arising from protonation of the guanidino groups; major species at pH 7.3. It is a conjugate acid of a 1-guanidino-1-deoxy-scyllo-inositol.
The molecule <smiles>Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1</smiles> is A sulfonamide consisting of pyrimidine having methyl substituents at the 2- and 6-positions and a 4-aminobenzenesulfonamido group at the 4-position. It has the role of antiinfective agent. Its functional parent is sulfanilamide.   It is also related to or classified as sulfonamide . It is also related to or classified as pyrimidines, sulfonamide antibiotic.
The molecule <smiles>[Ge+4]</smiles> is germanium(4+).  It is also related to or classified as monoatomic tetracation . It is also related to or classified as germanium cation.
The molecule <smiles>O1CC(C(=O)C2=C1C=C3OC=CC3=C2)C4=C(OC)C=C(OC)C=C4</smiles> is Neoraunone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O</smiles> is an iodothyronine compound having iodo substituents at the 3-, 3'- and 5-positions. Although some is produced in the thyroid, most of the 3,3',5-triiodo-L-thyronine in the body is generated by mono-deiodination of L-thyroxine in the peripheral tissues. Its metabolic activity is about 3 to 5 times that of L-thyroxine. The sodium salt is used in the treatment of hypothyroidism. It has the role of thyroid hormone. It has the role of mouse metabolite. It has the role of human metabolite. It is a conjugate acid of 3,3',5-triiodo-L-thyroninate. It is also related to or classified as iodophenol .  It is also related to or classified as 2-halophenol . It is also related to or classified as iodothyronine.
The molecule <smiles>C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)OP(=O)(O)O)NC)(C=O)O</smiles> is a streptomycin phosphate having the phosphate group placed at the 3''-position. It is a conjugate base of a streptomycin 3''-phosphate(1+).
The molecule <smiles>CCCCCC1C(O1)C/C=C\\CCCCCCCC(=O)O</smiles> is a monounsaturated epoxy fatty acid composed of cis-9-octadecenoic acid having a 12,13-epoxy group. It has a role as a plant metabolite. It is an epoxy fatty acid, a monounsaturated fatty acid, a long-chain fatty acid and an epoxyoctadecenoic acid. It derives from an octadec-9-enoic acid. It is a conjugate acid of a vernolate.
The molecule <smiles>S([C@@]12N(C(=O)[C@]3(SC)CC=4[C@H](N3C1=O)[C@@H](OC(=O)C[C@@H](O)CCCCC)C=CC4)[C@@H]5[C@@H](OC(=O)C[C@@H](O)CCCCC)C=COC=C5C2)C</smiles> is Graphiumin F. 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]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is N-[(3S,9R,10S)-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]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=1(C=CC(=CC1)COC)O</smiles> is A member of the class of phenols that is p-cresol in which one of the methyl hydrogens has been replaced by a methoxy group. It has the role of plant metabolite. It is also related to or classified as phenols .
The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H](/C=C\\C=C\\C=C\\[C@@H](C/C=C\\CCC(=O)O)O)O</smiles> is a dihydroxydocosahexaenoic acid that is (4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 7R- and 14S-positions. It has a role as an anti-inflammatory agent, a human xenobiotic metabolite, a hepatoprotective agent and a specialised pro-resolving mediator. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
The molecule <smiles>COC(=O)C1(CO)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H]3C[C@H]1\C(CN23)=C/C</smiles> is Akuammidine. It is also related to or classified as methyl ester . It is also related to or classified as indole alkaloid.
The molecule <smiles>O1[C@@H](OC=2C(=C(O)C=C(O)C2)C(=O)/C=C/C3=CC=C(O)C=C3)C(O)[C@@H](O)[C@H](O)C1</smiles> is Chalconaringenin 2'-xyloside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O1[C@H]([C@H](OC(=O)C)C(O)C(O)[C@@H]1OC=2C=C3OC(=C(O[C@@H]4OC([C@H](O)C(O)[C@@H]4O)C)C(=O)C3=C(O)C2OC)C5=CC=C(O)C=C5)C</smiles> is 6-Methoxykaempferol 3-rhamnoside-7-(4'''-acetylrhamnoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>OC(=O)CCC1NC=NC1=O</smiles> is an imidazol-4-one having a 2-carboxyethyl substituent at the 5-position. It has the role of mouse metabolite. It is a conjugate acid of 5-(2-carboxylatoethyl)-4-oxo-4,5-dihydro-1H-imidazol-5-ide. It is a conjugate acid of 3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoate(1-). It is also related to or classified as imidazolone, monocarboxylic acid.
The molecule <smiles>CC(=O)[O-].[Tl+]</smiles> is an acetate salt comprising equal numbers of acetate and thallium ions. It has a role as a neurotoxin and an apoptosis inducer. It is a thallium molecular entity and an acetate salt. It contains a thallium(1+).
The molecule <smiles>O=C1O[C@]2(C(=C)[C@@]34[C@@]1(O[C@@]5(C(=C)[C@@]6(C(OC(=O)[C@H](C6)O)(C)C)C[C@H]([C@]35C)OC(=O)C)[C@@H]2OC(=O)C)[C@H](OC4=O)C)C</smiles> is 2-hydroacetoxydehydroaustin. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>CC(=O)OC\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> is retinyl acetate. Its functional parent is all-trans-retinol. It is also related to or classified as acetate ester .
The molecule <smiles>[C@H](C(NCC(=O)O)=O)(NC(CC[C@@H](C(=O)O)N)=O)CSC(=S)NCCC=1C=CC=CC1</smiles> is A glutathione conjugate in which the mercapto hydrogen of glutathione has been replaced by a (2-phenylethyl)carbamothioyl group. Its functional parent is phenethyl isothiocyanate. It is a conjugate acid of S-[(2-phenylethyl)carbamothioyl]glutathione(1-). It is also related to or classified as glutathione conjugate, dithiocarbamic ester.
The molecule <smiles>CC(=O)OCC[N+](C)(C)C</smiles> is actylcholine is an ester of acetic acid and choline, which acts as a neurotransmitter. It has a role as a vasodilator agent, a muscarinic agonist, a hormone, a human metabolite, a mouse metabolite and a neurotransmitter. It is an acetate ester and an acylcholine.
The molecule <smiles>CC(=O)N[C@@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=O</smiles> is conjugate base of N-acetyl-LL-2,6-diaminopimelic acid. It is also related to or classified as dicarboxylic acid monoanion.
The molecule <smiles>Cl.COc1ccc(OC)c(c1)C(O)CNC(=O)CN</smiles> is A hydrochloride resulting from the combination of equimolar amounts of midodrine and hydrogen chloride. Midodrine is a direct-acting sympathomimetic with selective alpha-adrenergic agonist activity. The hydrochloride salt is used as a peripheral vasoconstrictor in the treatment of certain hypotensive states. The main active moiety is its major metabolite, deglymidodrine. It has the role of sympathomimetic agent. It has the role of alpha-adrenergic agonist. It has the role of vasoconstrictor agent. It is also related to or classified as hydrochloride.
The molecule <smiles>CC1=CC2=C(C3=C(O)C4=CC=CC(O)=C4C(=O)C3=C2N)C(O)=C1</smiles> is an organic heterotetracyclic compound that is 10H-benzo[b]fluorene substituted by a methyl group at position 1, hydroxy groups at positions 4, 5 and 9, oxo group at position 10, and an amino group at position 11. It has the role of bacterial metabolite. It is also related to or classified as polyphenol, organic heterotetracyclic compound, primary amino compound.
The molecule <smiles>[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C1=CC(=O)OC1</smiles> is antioside. Its functional parent is antiogenin. It is also related to or classified as alpha-L-rhamnoside .
The molecule <smiles>CC[NH+](CC)CCNC(=O)C1=CC(=C(C=C1OC)[NH3+])Cl.O.[Cl-].[Cl-]</smiles> is a hydrate that is the monohydrate form of metoclopramide dihydrochloride. It has a role as an antiemetic, a dopaminergic antagonist and a gastrointestinal drug. It is a hydrochloride and a hydrate. It contains a metoclopramide hydrochloride and a metoclopramide(2+).
The molecule <smiles>O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2cncnc12</smiles> is the 5'-monophosphate of 6-deoxyinosine. Its functional parent is inosine. It is also related to or classified as purine ribonucleoside 5'-monophosphate.
The molecule <smiles>CC(\C=C\C1(O)C(CO)=CC(=O)CC1(C)C)=C\C(O)=O</smiles> is an oxo monocarboxylic acid that is abscisic acid in which a hydroxymethyl group replaces the methyl substituent beta- to the keto group. Its functional parent is 2-cis-abscisic acid. It is also related to or classified as primary alcohol . It is also related to or classified as tertiary alcohol . It is also related to or classified as oxo monocarboxylic acid.