mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COC1=CC=C(CC2NCCC3=C2C=C(OC)C(OC)=C3)C=C1OC</smiles> is A benzylisoquinoline alkaloid that is norlaudanosoline in which the four phenolic hydrogens have been replaced by methyl groups.    It is also related to or classified as polyether . It is also related to or classified as benzylisoquinoline alkaloid, benzyltetrahydroisoquinoline, aromatic ether, secondary amino compound.
The molecule <smiles>FC(F)(F)C1=CC(=CC(=C1)C1=NN(\C=C/C(=O)NNC2=NC=CN=C2)C=N1)C(F)(F)F</smiles> is A member of the class of triazoles that is 1H-1,2,4-triazole substituted by (1Z)-3-oxo-3-[2-(pyrazin-2-yl)hydrazinyl]prop-1-en-1-yl and 3,5-bis(trifluoromethyl)phenyl groups at positions 1 and 3, respectively. It is a prescription medicine approved for the treatment of adult patients with relapsed or refractory diffuse large B-cell lymphoma. It has the role of exportin 1 inhibitor. It has the role of antineoplastic agent. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It is also related to or classified as hydrazide .   It is also related to or classified as enamide . It is also related to or classified as triazoles, pyrazines, (trifluoromethyl)benzenes.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9R,10S)-9-[(dimethylamino)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-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1C(C(=O)OC)=CNC(=C1)[C@@H](O)C2=CC=CC=C2</smiles> is Penipyridone B. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>O(CCC(C)C)C(=O)C=1OC=CC1</smiles> is Isoamyl 2-furoate. Its functional parent is 2-furoic acid. It is also related to or classified as carboxylic ester .
The molecule <smiles>CC(C)(C)O</smiles> is A tertiary alcohol alcohol that is isobutane substituted by a hydroxy group at position 2. It has the role of human xenobiotic metabolite. It is also related to or classified as tertiary alcohol .
The molecule <smiles>C[C@@H](C[C@H]([C@@H](C(C)(C)O)O)O)[C@@H]1CC[C@@]23[C@@]1(C2)CC[C@H]4[C@]3([C@@H](C[C@@H]5[C@@]4(CC[C@H](C5(C)C)OC(=O)C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C</smiles> is a triterpenoid saponin that is 13,30-cyclodammarane-3,7,23,24,25-pentol esterified to the corresponding acetate at position 3 and attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Dysoxylum cumingianum, it exhibits antileukemic activity. It has a role as an antineoplastic agent and a plant metabolite. It is an acetate ester, a monosaccharide derivative, a pentacyclic triterpenoid, a triterpenoid saponin, a beta-D-glucoside and a secondary alcohol.
The molecule <smiles>CC1(C)Oc2cc3oc(=O)ccc3cc2C[C@@H]1O</smiles> is an organic heterotricyclic compound that is 7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-2-one substituted by a beta-hydroxy group at position 7 and two methyl groups at position 8. It is isolated from the roots of Angelica gigas and has been found to possess significant inhibitory activity against acetylcholinesterase enzyme (EC 3.1.1.7). It has the role of metabolite. It has the role of analgesic. It has the role of antineoplastic agent. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is also related to or classified as delta-lactone .  It is also related to or classified as secondary alcohol . It is also related to or classified as organic heterotricyclic compound, cyclic ether.
The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\CCCCCCCC(=O)O</smiles> is a hexacosenoic acid in which the double bond is located at position 9 and has Z configuration. It is a conjugate acid of a (17Z)-hexacosenoic acid.
The molecule <smiles>OC(=O)c1ccc(cc1)C(O)=O</smiles> is A benzenedicarboxylic acid carrying carboxy groups at positions 1 and 4. One of three possible isomers of benzenedicarboxylic acid, the others being phthalic and isophthalic acids. It is a conjugate acid of terephthalate(1-). It is also related to or classified as benzenedicarboxylic acid.
The molecule <smiles>C1COC1</smiles> is A saturated organic heteromonocyclic parent that is a four-membered ring comprising of three carbon atoms and an oxygen atom. It is also related to or classified as saturated organic heteromonocyclic parent, oxetanes.
The molecule <smiles>C[Si](C)(C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C</smiles> is an organosilicon compound that is phosphoric acid in which the three hydroxy groups are substituted by (trimethylsilyl)oxy groups. It is also related to or classified as organosilicon compound, phosphoric acid derivative.
The molecule <smiles>CCC(=C1C(=O)OC(=N1)C2=CC=CO2)NCC3=CC(=C(C=C3)Cl)Cl</smiles> is 4-[1-[(3,4-dichlorophenyl)methylamino]propylidene]-2-(2-furanyl)-5-oxazolone. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1</smiles> is A substituted aniline that is 2,6-dichloroaniline in which the hydrogen at position 4 has been replaced by a 2-(tert-butylamino)-1-hydroxyethyl group. It has the role of beta-adrenergic agonist. It has the role of bronchodilator agent. It has the role of sympathomimetic agent. It is also related to or classified as dichlorobenzene .   It is also related to or classified as primary arylamine . It is also related to or classified as ethanolamines, substituted aniline, secondary amino compound, amino alcohol.
The molecule <smiles>Cc1cc(O)cc(C)c1N</smiles> is A substituted aniline in which the aniline ring carries 4-hydroxy and 2,6-dimethyl substituents; a urinary metabolite of lidocaine. It has the role of drug metabolite. It is also related to or classified as phenols . It is also related to or classified as substituted aniline.
The molecule <smiles>Cc1cc(OS(O)(=O)=O)no1</smiles> is A heterocyclyl sulfate that is 1,2-oxazol-3-yl hydrogen sulfate substituted by a methyl group at position 5.  It is also related to or classified as isoxazoles . It is also related to or classified as heterocyclyl sulfate.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC(=O)/C=C/C2=CC(OC)=C(O)C(OC)=C2)CO</smiles> is 1-O-Sinapoylglucose. Its functional parent is hydroxycinnamic acid. It is also related to or classified as glycoside .
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is an anthocyanin cation that is cyanidin in which the hydroxyl hydrogens at positions 3 and 5 are replaced by rutinosyl and glucosyl residues respectively. Its functional parent is cyanidin cation. It is a conjugate acid of cyanidin 3-O-rutinoside 5-O-beta-D-glucoside betaine. It is also related to or classified as 5-hydroxyanthocyanin O-beta-D-glucoside . It is also related to or classified as rutinoside .  It is also related to or classified as anthocyanin cation . It is also related to or classified as disaccharide derivative.
The molecule <smiles>CC(C)C(=O)NCC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of N-isobutyrylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human urinary metabolite. It is a N-acylglycinate and a monocarboxylic acid anion. It is a conjugate base of a N-isobutyrylglycine.
The molecule <smiles>[N@+]1([C@]2(C[C@H](OC(C(C3=CC=CC=C3)(C4=CC=CC=C4)O)=O)C[C@@]1(CC2)[H])[H])(CCF)C.[Br-]</smiles> is the organic bromide salt of flutropium. It is used in Japan for the treatment asthma and chronic obstructive pulmonary disease. It has the role of muscarinic antagonist. It has the role of anti-asthmatic drug. It has the role of antispasmodic drug. It is also related to or classified as organic bromide salt.
The molecule <smiles>[NH3+]CCCC[NH3+]</smiles> is an alkane-alpha,omega-diammonium(2+) that is the dication of putrescine (1,4-butanediamine) arising from protonation of both primary amino groups; major species at pH 7.3. It has the role of human metabolite. It has the role of fundamental metabolite. It is a conjugate acid of putrescine. It is also related to or classified as alkane-alpha,omega-diammonium(2+).
The molecule <smiles>CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)C(=O)O)C</smiles> is an abietane diterpenoid that is abieta-8,11,13-triene substituted at position 18 by a carboxy group. It has a role as a metabolite and an allergen. It is an abietane diterpenoid, a monocarboxylic acid and a carbotricyclic compound. It derives from an abietic acid. It is a conjugate acid of a dehydroabietate.
The molecule <smiles>O(CCCCCCCCCCC)C(=O)C(NC(OCCOC)=O)CCC</smiles> is l-Norvaline, N-(2-methoxyethoxycarbonyl)-, undecyl ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>CC1(CC1)NC(=O)C1=CC=CC2=NN(C=C12)C1=CN=CC=C1</smiles> is A member of the class of indazoles that is 2H-indazole substituted by pyridin-3-yl and N-(1-methylcyclopropyl)aminoacyl groups at positions 2 and 4, respectively. It is an insecticide developed by FMC Corp. It has the role of insecticide. It is also related to or classified as secondary carboxamide . It is also related to or classified as pyridines, indazoles, cyclopropanes.
The molecule <smiles>O1C=2C(=C(O)C(=C(OC)C2)C)C(=O)C=C1C3=CC=CC=C3</smiles> is 5-Hydroxy-7-methoxy-6-methylflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>OC[C@H](O)[C@@H](O)[C@H](O)CO</smiles> is A pentitol (five-carbon sugar alcohol) having meso-configuration, being derived from xylose by reduction of the carbonyl group. It has the role of sweetening agent. It has the role of allergen. It has the role of hapten. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It has the role of algal metabolite. It is also related to or classified as pentitol .
The molecule <smiles>[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C([S-])[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c1nc(N)[nH]c3=O)O2</smiles> is an organophosphate oxoanion that is molybdopterin guanine dinucleotide protonated to pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>[Cl-].C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A member of the class of anthocyanin chlorides that has cyanidin 3-O-rutinoside as the cationic counterpart. It is also related to or classified as anthocyanin chlorides.
The molecule <smiles>COC(=O)CCCC(C(=C)C(=O)O)C(=O)OC</smiles> is a tensyuic acid that is itaconic acid which has been substituted at position 3 by a 3-(methoxycarbonyl)propyl group and in which the non-conjugated carboxy group has been converted to the corresponding methyl ester. The (+)-isomer, isolated from Aspergillus niger FKI-2342. It has a role as an Aspergillus metabolite. It is a tensyuic acid and a methyl ester.
The molecule <smiles>F[Ni--](F)(F)(F)(F)F</smiles> is hexafluoronickelate(2-). It is also related to or classified as nickel coordination entity, perfluorometallate anion.
The molecule <smiles>CC1=C(C=2C=CC(=CC2N1C3=CC=C(C=C3)OC)O)[N+]([O-])=O</smiles> is iD-8 is a DYRK inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>C(C[NH3+])C[NH2+]CCC[NH2+]CCC[NH2+]CCC[NH3+]</smiles> is an organic cation obtained by protonation of the five amino groups of caldopentamine. It has a role as a marine metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a caldopentamine(4+).
The molecule <smiles>BrCC(C)O</smiles> is A secondary alcohol that is propan-2-ol substituted by a bromo group at position 1. It has the role of human metabolite. It is also related to or classified as secondary alcohol . It is also related to or classified as organobromine compound .
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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=C(C=C3)F)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9R,10R)-9-[(dimethylamino)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]-4-fluorobenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1N([C@H](C(=O)N[C@H]1CC2=CC=C(OCC=C(C)C)C=C2)CC3=CC=C(OC)C=C3)C</smiles> is Alternarizine B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[C-]#N</smiles> is A pseudohalide anion that is the conjugate base of hydrogen cyanide. It has the role of EC 1.9.3.1 (cytochrome c oxidase) inhibitor. It is also related to or classified as pseudohalide anion.
The molecule <smiles>CC(C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of alanine; major species at pH 7.3. It is a tautomer of an alanine.
The molecule <smiles>C=1(C2C(C=CC1O)C(C(=CO2)C=3C=CC(=CC3)O)=O)[C@@H]4O[C@@H]([C@H](C([C@H]4O)=O)O)CO</smiles> is A dihydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 7 and 4' and a 3-oxo-beta-D-glucopyranosyl residue at position 8 via a C-glycosidic linkage. Its functional parent is puerarin. It is also related to or classified as C-glycosyl compound, hydroxyisoflavone.
The molecule <smiles>S(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@@H]4[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@@H]4O)CO)O)O[C@@H]([C@@H]3O)CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)(O)(=O)=O</smiles> is [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>CC1=CC[C@@H](CC1)[C@](C)(CCC=C(C)C)O</smiles> is a sesquiterpenoid that is bisabolane having double bonds at positions 2 and 9 as well as a hydroxy substituent at position 7. It derives from a hydride of a bisabolane.
The molecule <smiles>C[N+]1(CCCCC1)Cc1ccc(cc1)C(=O)NCCO</smiles> is benzamide substituted on nitrogen by a 2-hydroxyethyl group and at the 4-position by an (N-methylpiperidinio)methyl group. It has the role of hapten.   It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as benzamides, piperidinium ion.
The molecule <smiles>O(C(=O)CCCCCCCCCCC/C=C/CCCCCCCC)C</smiles> is 13-Docosenoic acid, methyl ester. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>O=C1NC2=C(N(C3CC3)C=4N=CC=CC41)NC(=O)C=C2C</smiles> is 2-Hydroxynevirapine. It is also related to or classified as aromatic amine, tertiary amino compound.
The molecule <smiles>C1OC(COP([O-])(=O)[O-])([C@H]([C@H]([C@@H]1O)O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phospohate OH groups of D-tagatopyranose 1-phosphate; major microspecies at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>O=C(C1=CC=CC=C1)C1=CC=CC=C1</smiles> is the simplest member of the class of benzophenones, being formaldehyde in which both hydrogens are replaced by phenyl groups. It has the role of photosensitizing agent. It has the role of plant metabolite. It is also related to or classified as benzophenones.
The molecule <smiles>CP(O)(=O)CC[C@@H](O)C(O)=O</smiles> is A butyric acid derivative having an (R)-hydroxy sbustituent at the 2-position and a hydroxymethylphosphinyl moiety at the 4-position. Its functional parent is butyric acid. It is a conjugate acid of (R)-2-hydroxy-4-(hydroxymethylphosphinyl)butyrate. It is also related to or classified as (2R)-2-hydroxy monocarboxylic acid .
The molecule <smiles>[At][H]</smiles> is hydrogen astatide. It is a conjugate acid of astatide. It is also related to or classified as hydrogen halide . It is also related to or classified as astatine molecular entity, mononuclear parent hydride.
The molecule <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C(O)=C4)CO</smiles> is Myricetin 3-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>OP(O)(=O)O[C@H]1[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O</smiles> is A myo-inositol pentakisphosphate that consists of myo-inositol having the five phospho groups located at positions 1, 2, 4, 5 and 6 as well as a diphospho group at position 3. Its functional parent is myo-inositol. It is a conjugate acid of 3-diphospho-1D-myo-inositol 1,2,4,5,6-pentakisphosphate(13-). It is also related to or classified as myo-inositol pentakisphosphate.
The molecule <smiles>C[C@H]1[C@@H]([C@@](C[C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)[NH3+])O</smiles> is a nucleotide-sugar oxoanion that is the conjugate base of dTDP-beta-L-4-epi-vancosamine, arising from deprotonation of the diphosphate group and protonation of the amino group. It is a conjugate base of a dTDP-beta-L-4-epi-vancosamine.
The molecule <smiles>OC(CC1=C(O)C=C(OC)C=C1)C</smiles> is Verimol J. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C=1C=CC=C(C1)CC(N[C@]2([C@@]3(N(C2=O)[C@](C(S3)(C)C)(C(OCOC(=O)C)=O)[H])[H])[H])=O</smiles> is A penicillanic acid ester that is the acetoxymethyl ester of benzylpenicillin. It is a prodrug for benzylpenicillin. It has the role of antibacterial drug. It has the role of prodrug. Its functional parent is benzylpenicillin. It is also related to or classified as penicillanic acid ester, semisynthetic derivative.
The molecule <smiles>CC(C)C(=O)CC(=O)[O-]</smiles> is the monocarboxylic acid anion formed from 3-oxo-4-methylpentanoic acid; principal microspecies at pH 7.3. It is a conjugate base of a 4-methyl-3-oxopentanoic acid.
The molecule <smiles>C(=S)(S)N(CCCC)CCCC</smiles> is A member of the class of dithiocarbamic acids that is dibutylcarbamic acid in which both of the oxygens are replaced by sulfur. It is a conjugate acid of dibutyldithiocarbamate. It is also related to or classified as dithiocarbamic acids .
The molecule <smiles>OC1C2C3(C(C(CC3)C(CC(OC4OC(C(O)C(O)C4O)CO)C=C(C)C)C)(CCC2(C5C(=C1)C(C(O)CC5)(C)C)C=O)C)C</smiles> is Momordicin II.  It is also related to or classified as glycoside . It is also related to or classified as cucurbitacin.
The molecule <smiles>O=C(CCC/C=C\C/C=C\CC(/C=C/[C@@H]1[C@H](CCCCC)O1)O)O</smiles> is an epoxy(hydroxy)icosatrienoic acid that is (5Z,8Z,12E)-icosatrienoic acid having the epoxide group across positions 14-15 and the hydroxy substituent located at position 11. It has the role of rat metabolite. It is a conjugate acid of 11 hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoate. It is also related to or classified as secondary allylic alcohol . It is also related to or classified as epoxy(hydroxy)icosatrienoic acid.
The molecule <smiles>CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O</smiles> is 5,6-Dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide in which hydrogens at the 4 and 6 positions are substituted by ethylamino and methyl groups, respectively (4S, trans-configuration). A carbonic anhydrase inhibitor, it is used as the hydrochloride in ophthalmic solutions to lower increased intraocular pressure in the treatment of open-angle glaucoma and ocular hypertension. It has the role of EC 4.2.1.1 (carbonic anhydrase) inhibitor. It has the role of antihypertensive agent. It has the role of antiglaucoma drug.  It is also related to or classified as sulfonamide . It is also related to or classified as thiophenes.
The molecule <smiles>[O-]C(=O)CC(=O)\C=C(\Cl)C([O-])=O</smiles> is an oxo dicarboxylic acid dianion resulting from the deprotonation of the two carboxy groups of 2-chloromaleylacetic acid; major species at pH 7.3. It is also related to or classified as oxo dicarboxylic acid dianion.
The molecule <smiles>O=C1OC(=O)[C@]2(C1=C[C@@H](C[C@@H](CC)C3=C(C2)C(=O)OC3=O)CC)C</smiles> is Aspergide. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>[C@@H]1(OP(=O)(O)O)[C@@H](OP(=O)(O)OP(O)(O)=O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)OP(O)(O)=O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O</smiles> is A 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 3 and 5. Its functional parent is myo-inositol. It is a conjugate acid of 3,5-bis(diphospho)-1D-myo-inositol 1,2,4,6-tetrakisphosphate(13-). It is also related to or classified as 1D-myo-inositol bis(diphosphate) tetrakisphosphate.
The molecule <smiles>CC1(C(NC(=O)C1[NH3+])CC2=CC=C(C=C2)O)C</smiles> is a primary ammonium ion that is the conjugate acid of 3-amino-5-[(4-hydroxyphenyl)methyl]-4,4-dimethylpyrrolidin-2-one, obtained from the protonation of the primary amino group. Major species at pH 7.3. It is a conjugate acid of a 3-amino-5-[(4-hydroxyphenyl)methyl]-4,4-dimethylpyrrolidin-2-one.
The molecule <smiles>O1C(CC(=O)C2=C1C=C(OC)C=C2)C3=CC=C(O)C=C3</smiles> is Methyl-liquiritigenin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O[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)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)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)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-ditrans,octacis-undecaprenol. It is a conjugate base of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-ditrans,octacis-undecaprenol.
The molecule <smiles>[NH3+]\C(=C\C=C/C=O)C([O-])=O</smiles> is an amino acid zwitterion resulting from the transfer of a proton from the carboxy to the amino group of 2-aminomuconic 6-semialdehyde; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C(=S)([S-])N(CCCC)CCCC</smiles> is A member of the class of dithiocarbamate anions resulting from the removal of the proton from the dithiocarbamic acid moiety of dibutyldithiocarbamic acid. It is also related to or classified as dithiocarbamate anions .
The molecule <smiles>COC(=O)CN(C1=CC=CC=N1)S(=O)(=O)C2=CC=CC=C2</smiles> is 2-[benzenesulfonyl(2-pyridinyl)amino]acetic acid methyl ester. It is also related to or classified as alpha-amino acid ester .