mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>OS(N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)OC2OC([C@H]([C@@H]([C@H]2O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)OC4OC([C@H]([C@@H]([C@H]4O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6O)O)C(=O)O)CO)C(=O)O)COS(O)(=O)=O)C(=O)O)CO)O[C@H]7[C@@H]([C@H](C(OC7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8CO)O)NS(O)(=O)=O)O)O)O)(=O)=O</smiles> is A heparin octasaccharide consisting of 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DHexA-GlcNSO3-HexA-GlcNSO3(6SO4)-HexA-GlcNSO3-HexA-GlcNSO3. It is also related to or classified as heparin octasaccharide, oligosaccharide sulfate, amino octasaccharide.
The molecule <smiles>CC(=O)N[C@H]([C@@H](O)CC(=O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO</smiles> is an N-acetylneuraminic acid that is keto-neuraminic acid in which one of the hydrogens of the amino group is replaced by an acetyl group. Its functional parent is keto-neuraminic acid. It is a conjugate acid of aceneuramate.  It is also related to or classified as 2-oxo monocarboxylic acid . It is also related to or classified as N-acetylneuraminic acids, acetamides.
The molecule <smiles>CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O</smiles> is A leukotriene that is (5S,7E,9E,11Z,14Z)-5-hydroxyicosa-7,9,11,14-tetraenoic acid in which a glutathionyl group is attached at position 6 via a sulfide linkage. It has the role of bronchoconstrictor agent. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is icosa-7,9,11,14-tetraenoic acid. It is a conjugate acid of leukotriene C4(2-). It is also related to or classified as leukotriene .
The molecule <smiles>CCSCc1ccccc1O</smiles> is 2-[(ethylsulfanyl)methyl]phenol. Its functional parent is o-cresol. It is also related to or classified as organic sulfide . It is also related to or classified as phenols .
The molecule <smiles>COC(=O)C(C1CCCC[NH2+]1)c1ccccc1</smiles> is methylphenidate(1+). It is a conjugate acid of methylphenidate. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCC</smiles> is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a N-(sulfooxy)pentanimidoyl group at the anomeric sulfur. It is a conjugate acid of butylglucosinolate. It is also related to or classified as alkylglucosinolic acid.
The molecule <smiles>C123[C@]4([C@]5([C@@H](C(=O)O[C@]5([C@@H]1O)[H])C)O)O[C@H]6C2([C@](C(C)(C)C)(C[C@]3(OC4=O)[H])[H])[C@H](C(=O)O6)O</smiles> is A ginkgolide in which the pro-R hydrogens at positions 6, 12, and 17 of the  8-tert-butyl-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0(1,11).0(3,7).0(7,11).0(13,17)]nonadecane-5,15,18-trione ginkgolide skeleton have been replaced by hydroxy groups. It has the role of platelet-activating factor receptor antagonist. It has the role of antineoplastic agent. It has the role of neuroprotective agent. It is also related to or classified as ginkgolide, diterpene lactone.
The molecule <smiles>OS(N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)OC2OC([C@H]([C@@H]([C@H]2O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)OC4OC([C@H]([C@@H]([C@H]4O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6O)O)C(=O)O)CO)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)O[C@H]7[C@@H]([C@H](C(OC7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8CO)O)NS(O)(=O)=O)O)O)O)(=O)=O</smiles> is A heparin octasaccharide consisting of 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DHexA-GlcNSO3-HexA-GlcNSO3(6SO4)-HexA-GlcNSO3(6SO4)-HexA-GlcNSO3. It is also related to or classified as heparin octasaccharide, oligosaccharide sulfate, amino octasaccharide.
The molecule <smiles>COc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(OC)c(c1)-c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)cc1</smiles> is A biflavonoid that is the  7,4'-dimethyl ether derivative of amentoflavone. Isolated from Ginkgo biloba and Dioon, it exhibits anti-HSV-1, antineoplastic and inhibitory activities towards arachidonate 5-lipoxygenase and cyclooxygenase 2. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of cyclooxygenase 2 inhibitor. It has the role of anti-HSV-1 agent. It has the role of EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. Its functional parent is amentoflavone. It is also related to or classified as hydroxyflavone, methoxyflavone, ring assembly, biflavonoid.
The molecule <smiles>CC(C)CCCC(C)C1CCC2C3[C@H](O)C[C@H]4CC(=O)CCC4(C)C3C[C@H](O)C12C</smiles> is 7alpha,12alpha-Dihydroxy-5alpha-cholestan-3-one. It is also related to or classified as 3-oxo-5alpha-steroid . It is also related to or classified as cholestanoid.
The molecule <smiles>Nc1ccn(C[C@@H](CO)OCP(O)(O)=O)c(=O)n1</smiles> is cytosine substituted at the 1 position by a 3-hydroxy-2-(phosphonomethoxy)propyl group (S configuration). A nucleoside analogue, it is an injectable antiviral used for the treatment of cytomegalovirus (CMV) retinitis in AIDS patients. It has the role of antineoplastic agent. It has the role of antiviral drug. It has the role of photosensitizing agent. It has the role of anti-HIV agent. It is a conjugate acid of cidofovir(1-). It is a conjugate acid of cidofovir(2-). It is also related to or classified as phosphonic acids, pyrimidone.
The molecule <smiles>CNC(=O)ON=C(C)SC</smiles> is A carbamate ester obtained by the formal condensation of  methylcarbamic acid with the hydroxy group of  1-(methylsulfanyl)acetaldoxime. It has the role of acaricide. It has the role of insecticide. It has the role of nematicide. It has the role of agrochemical. It has the role of xenobiotic. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of environmental contaminant. Its functional parent is 1-(methylsulfanyl)acetaldoxime. Its functional parent is methylcarbamic acid. It is also related to or classified as aliphatic sulfide, carbamate ester.
The molecule <smiles>O1C=2C(C(=O)C=C1C3=CC(O)=C(O)C=C3)=C(O)C=C(OC)C2</smiles> is Luteolin 7-methyl ether. It is a conjugate acid of luteolin-5-olate 7-methyl ether. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCOC(=O)N(C)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12</smiles> is furathiocarb. It has the role of agrochemical. It has the role of carbamate insecticide. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is also related to or classified as carbamate ester, 1-benzofurans.
The molecule <smiles>O1C(O)[C@H](O)[C@H](OC(CC)=O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-]</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of 3''-O-butanoyl-ADP-D-ribose; major species at pH 7.3. Its functional parent is ADP-D-ribose(2-). It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>OCC(O)c1ccc(O)c(O)c1</smiles> is A tetrol composed of ethyleneglycol having a 3,4-dihydroxyphenyl group at the 1-position. It has the role of metabolite. It has the role of mouse metabolite. It is also related to or classified as catechols . It is also related to or classified as tetrol.
The molecule <smiles>COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=C(C(Cl)=NN2C)C2=NOCC(C)O2)=N1</smiles> is 3-chloro-N-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]-1-methyl-4-(5-methyl-5,6-dihydro-1,4,2-dioxazin-3-yl)-1H-pyrazole-5-sulfonamide.   It is also related to or classified as organochlorine compound .    It is also related to or classified as N-sulfonylurea . It is also related to or classified as pyrazoles, aromatic ether, pyrimidines, diether, tertiary amino compound, dioxazine.
The molecule <smiles>N=1C(N(C[C@H](OCP(=O)([O-])[O-])CO)C=CC1N)=O</smiles> is the dianion obtained by removal of two protons from the phosphonic acid group of cidofovir. It is also related to or classified as pyrimidone, organophosphonate oxoanion.
The molecule <smiles>CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C</smiles> is A erythromycin derivative that is erythromycin A in which the hydroxy group at position 3R is substituted by a (4-ethoxy-4-oxobutanoyl)oxy group. It is used for the treatment of a wide variety of bacterial infections. Its functional parent is erythromycin A. It is also related to or classified as ethyl ester . It is also related to or classified as succinate ester, cyclic ketone, erythromycin derivative.
The molecule <smiles>OS(N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)OC2OC([C@H]([C@@H]([C@H]2O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)OC4OC([C@H]([C@@H]([C@H]4O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6O)O)C(=O)O)CO)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)O[C@H]7[C@@H]([C@H](C(OC7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8COS(O)(=O)=O)O)NS(O)(=O)=O)O)O)O)(=O)=O</smiles> is A heparin octasaccharide consisting of 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DHexA-GlcNSO3-HexA-GlcNSO3(6SO4)-HexA-GlcNSO3(6SO4)-HexA-GlcNSO3(6SO4). It is also related to or classified as heparin octasaccharide, oligosaccharide sulfate, amino octasaccharide.
The molecule <smiles>O[As](O)(=O)c1ccc(cc1)\N=N\c1ccc(cc1)[As](O)(O)=O</smiles> is the monoazo compound formed from arsanilic acid. It is used as an immunologic research tool. It has the role of allergen. It has the role of hapten. Its functional parent is arsanilic acid. It is also related to or classified as organoarsonic acid, monoazo compound.
The molecule <smiles>C[N+](C)([O-])CCCN1c2ccccc2Sc2ccc(Cl)cc12</smiles> is an organochlorine compound that is chlorpromazine in which the acyclic tertiary amino group has been converted into the corresponding N-oxide. It has the role of metabolite. Its functional parent is chlorpromazine. It is also related to or classified as tertiary amine oxide . It is also related to or classified as organochlorine compound . It is also related to or classified as phenothiazines.
The molecule <smiles>N=1C(N(C[C@H](OCP(=O)([O-])O)CO)C=CC1N)=O</smiles> is A organophosphonate oxoanion obtained by removal of a proton from the phosphonate group of cidofovir. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of cidofovir(2-). It is also related to or classified as organophosphonate oxoanion.
The molecule <smiles>[H][C@]12CN3CCCC[C@@]3([H])[C@]([H])(CN3C(=O)CCC[C@]13[H])C2</smiles> is the delta-lactam obtained by formal oxidation at the 2-position of sparteine. The major alkaloid from the seeds of Lupinus exaltatus, L. mexicanus and L. rotundiflorus, it is among the most important of the tetracyclic quinolizidine alkaloids.  It is also related to or classified as tertiary amine . It is also related to or classified as delta-lactam . It is also related to or classified as quinolizidine alkaloid.
The molecule <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(OC)C(=O)C3=C(O)C2)C4=CC=C(O)C=C4)C</smiles> is Isokaempferide 7-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H]C(=O)CS(N)(=O)=O</smiles> is an aldehyde that is acetaldehyde substituted by a sulfamoyl group at position 2. It has the role of bacterial metabolite. It is also related to or classified as aldehyde . It is also related to or classified as sulfonamide .
The molecule <smiles>[H][C@@]12CC[C@@]3(C[C@]1(CC3=C)CC[C@]1([H])[C@@](C)(CCC[C@@]21C)C([O-])=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of rebaudioside B. The major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>FC(F)(F)C1=CC(NC=C([N+]([O-])=O)C(OCC)=O)=CC(=C1)C(F)(F)F</smiles> is ethyl 3-[3,5-di(trifluoromethyl)anilino]-2-nitroacrylate. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>OS(O[C@H]1[C@@H](O[C@H]([C@H]([C@@H]1O)O[C@H]2O[C@@H]([C@H]([C@@H]([C@H]2NS(O)(=O)=O)O)O[C@@H]3O[C@H]([C@H]([C@@H]([C@H]3OS(O)(=O)=O)O)O[C@H]4O[C@@H]([C@H]([C@@H]([C@H]4NS(O)(=O)=O)O)O[C@@H]5O[C@H]([C@H]([C@@H]([C@H]5OS(O)(=O)=O)O)O[C@H]6O[C@@H]([C@H]([C@@H]([C@H]6NS(O)(=O)=O)O)O[C@@H]7OC(=C[C@@H]([C@H]7OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8COS(O)(=O)=O)O)NS(O)(=O)=O)O)(=O)=O</smiles> is A heparin octasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose joined in sequence by alpha-(1->4) linkages. Sequence: DUAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S. It is also related to or classified as heparin octasaccharide, oligosaccharide sulfate, amino octasaccharide.
The molecule <smiles>O(C(C(O)C1=CC(OC)=C(O)C=C1)CO)C2=C(OC)C=C(C=C2OC)C=3OC=4C(C(=O)C3)=C(O)C=C(O)C4</smiles> is 2-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-5,7-dihydroxychromen-4-one. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>N1(C2=C(C(N)=NC=N2)N=C1)CCOCP(O)(=O)O</smiles> is A member of the class of phosphonic acids that is methylphosphonic acid in which one of the methyl hydrogens has been replaced by a 2-(6-amino-9H-purin-9-yl)ethoxy group. An inhibitor of HIV-1 reverse transcriptase, the bis(t-butoxycarbonyloxymethyl) ester (dipivoxil ester) prodrug is used to treat chronic hepatitis B viral infection. It has the role of antiviral drug. It has the role of drug metabolite. 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 adenine. It is a conjugate acid of adefovir(1-). 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 phosphonic acids.
The molecule <smiles>NC(=O)NC(=O)c1ccccc1</smiles> is an N-acylurea that is urea in which one of the hydrogens is replaced by a benzoyl group. It is also related to or classified as N-acylurea.
The molecule <smiles>O1C(OC2C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)C(O)C(O)C1CO</smiles> is 3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H](CN1CCC(CC2=CC=CC=C2)CC1)[C@@H](O)C1=CC=C(O)C=C1</smiles> is A member of the class of piperidines that is 4-benzylpiperidine substituted by a 3-hydroxy-3-(4-hydroxyphenyl)-2-methylpropyl group at position 1 (the 1R,2S-stereoisomer). It is a potent antagonist of the GluN2B subunit of the N-methyl-D-aspartate (NMDA) receptor. It has the role of antidepressant. It has the role of anticonvulsant. It has the role of NMDA receptor antagonist. It has the role of neuroprotective agent.   It is also related to or classified as phenols . It is also related to or classified as secondary alcohol . It is also related to or classified as benzenes, piperidines, tertiary amino compound.
The molecule <smiles>[C@]123[C@]([C@]4([C@@]([C@](CCC4)(C)C(O[C@@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O)O)CO)=O)(CC1)[H])C)(CC[C@@](C2)(O[C@H]6[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@@H]([C@H]7O)O)CO)[C@H]([C@H](O)[C@H](O6)CO)O[C@@H]8O[C@@H]([C@@H](O)[C@@H]([C@H]8O)O)CO)C(C3)=C)[H]</smiles> is A rebaudioside that is rubusoside in which the hydroxy groups at positions 3 and 4 of the beta-D-glucopyranosyloxy group at the 13alpha position have both been converted to the corresponding beta-D-glucopyranoside. It has the role of sweetening agent. Its functional parent is rubusoside. Its functional parent is beta-D-Glcp-(1->2)-[beta-D-Glcp-(1->3)]-beta-D-Glcp.  It is also related to or classified as beta-D-glucoside . It is also related to or classified as rebaudioside.
The molecule <smiles>O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O[C@H]2O[C@@H]([C@H]([C@@H]([C@H]2NS(O)(=O)=O)O)O[C@@H]3O[C@H]([C@H]([C@@H]([C@H]3OS(O)(=O)=O)O)O[C@H]4O[C@@H]([C@H]([C@@H]([C@H]4NS(O)(=O)=O)O)O[C@@H]5O[C@H]([C@H]([C@@H]([C@H]5OS(O)(=O)=O)O)O[C@H]6O[C@@H]([C@H]([C@@H]([C@H]6NS(O)(=O)=O)O)O[C@@H]7OC(=C[C@@H]([C@H]7OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8COS(O)(=O)=O)O)NS(O)(=O)=O)O</smiles> is A heparin octasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS6S-GlcA-GlcNS6S. It is also related to or classified as heparin octasaccharide, oligosaccharide sulfate, amino octasaccharide.
The molecule <smiles>[C@H]1(C(N(C1)[C@H](C=2C=CC(=CC2)O)C(=O)[O-])=O)NC([C@@H](C3=CC=C(C=C3)OCC[C@H](C([O-])=O)[NH3+])NO)=O</smiles> is major species at pH 7.3. It is also related to or classified as alpha-amino-acid zwitterion .
The molecule <smiles>C1=2C(N=CN1CCOCP(O)([O-])=O)=C(N=CN2)N</smiles> is A organophosphonate oxoanion obtained by removal of a proton from the phosphonate group of adefovir, a nucleoside reverse transcriptase inhibitor. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as organophosphonate oxoanion.
The molecule <smiles>O=C1N[C@H](C(=O)N2[C@]1(OC)CCC2)CC(C)C</smiles> is Gallaecimonamide B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[O-]C([C@]1([C@@]2([C@]([C@]3([C@]4(C[C@@](O)(CC3)C(C4)=C)CC2)[H])(CCC1)C)[H])C)=O</smiles> is A monocarboxylic acid anion that is the conjugate base of steviol, obtained by deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O[C@H]2O[C@@H]([C@H]([C@@H]([C@H]2NC(=O)C)O)O[C@@H]3O[C@H]([C@H]([C@@H]([C@H]3O)O)O[C@H]4O[C@@H]([C@H]([C@@H]([C@H]4NS(O)(=O)=O)O)O[C@@H]5O[C@H]([C@H]([C@@H]([C@H]5OS(O)(=O)=O)O)O[C@H]6O[C@@H]([C@H]([C@@H]([C@H]6NS(O)(=O)=O)O)O[C@@H]7OC(=C[C@@H]([C@H]7OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8COS(O)(=O)=O)O)NS(O)(=O)=O)OS(O)(=O)=O</smiles> is A heparin octasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, alpha-L-idopyranuronosyl, 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA-GlcNAc6S-GlcA-GlcNS3S6S. It is also related to or classified as heparin octasaccharide, oligosaccharide sulfate, amino octasaccharide.
The molecule <smiles>O1C(C1C(O)=O)C2=CC=CC=C2</smiles> is 3-phenyloxirane-2-carboxylic acid. It is also related to or classified as epoxide . It is also related to or classified as carboxylic acid .
The molecule <smiles>NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O</smiles> is an iodothyronine compound having iodo substituents at the 3-, 3'-, 5- and 5'-positions. It has the role of mitogen. 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, tyrosine derivative, non-proteinogenic alpha-amino acid.
The molecule <smiles>O=C([C@]1([C@@]2([C@]([C@]3([C@]4(C[C@@](CC3)(C(C4)=C)O[C@H]5[C@H](O)[C@H]([C@H](O)[C@H](O5)CO)O)CC2)[H])(CCC1)C)[H])C)[O-]</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of steviolmonoside. The major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8COS(O)(=O)=O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@H]9C(=O)O)O[C@H]%10[C@@H]([C@H]([C@H](O[C@@H]%10COS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O</smiles> is A heparin decasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by alpha-(1->4) linkages. Sequence: DUAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S. It is also related to or classified as heparin decasaccharide, oligosaccharide sulfate, amino decasaccharide.
The molecule <smiles>CC1=NCCO1</smiles> is A 5-membered heterocyclic compound, which is substituted in the 2-position with a methyl group and which is often used as a monomer in polymerisation reactions. It is also related to or classified as oxazoline.
The molecule <smiles>COC(=O)c1c(OC)cc2cc3C(=O)[C@@]4(O)C(=O)C(OC)=CC(=O)[C@@]4(OC)C(=O)c3c(O)c2c1C</smiles> is tetracenomycin X. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as methyl ester . It is also related to or classified as tetracenomycin.
The molecule <smiles>O1C(C(C2=C1C=C(O)C3=C2N(C4=C(C3=O)C=CC(O)=C4OC)C)C=5C(O)=C6C(N(C7=C(C6=O)C=CC(OC)=C7OC)C)=CC5OC)C(O)(C)C</smiles> is Citbismine C. Its functional parent is acridone. It is also related to or classified as acridines.