mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C([O-])=O</smiles> is UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate. Its functional parent is D-glucuronate. It is also related to or classified as glucuronates, UDP-amino sugar.
The molecule <smiles>N[C@@H](C(=O)N[C@H]1[C@H]2CCC(Cl)=C(N2C1=O)C([O-])=O)c1ccccc1</smiles> is the conjugate base of loracarbef. It has the role of allergen. It is also related to or classified as carbacephem .
The molecule <smiles>C=1(C=CC=CC1OCC)O</smiles> is an aromatic ether that is catechol in which one of the hydroxy groups has been alkylated to give the corresponding ethyl ether. A low-melting (20-25 degreeC), high-boiling (216-217 degreeC) smoke flavour compound. It has the role of flavouring agent. Its functional parent is catechol.  It is also related to or classified as phenols . It is also related to or classified as volatile organic compound, aromatic ether.
The molecule <smiles>O1C[C@@](CC2=C1C(OC)=C(O)C=C2)(C=3C(OC)=C(OC)C(OC)=C(OC)C3)[H]</smiles> is (3S)-7-Hydroxy-2',3',4',5',8-pentamethoxyisoflavan. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>OC([C@]1([C@@]2([C@]([C@]3([C@]4(C[C@@](O[C@H]5[C@H](O)[C@H]([C@H](O)[C@H](O5)CO)O)(CC3)C(C4)=C)CC2)[H])(CCC1)C)[H])C)=O</smiles> is A beta-D-glucoside resulting from the formal condensation the tertiary allylic hydroxy group of steviol with beta-D-glucopyranose. Its functional parent is steviol. It is a conjugate acid of steviolmonoside(1-). It is also related to or classified as beta-D-glucoside . It is also related to or classified as monocarboxylic acid, bridged compound, ent-kaurane diterpenoid, tetracyclic diterpenoid, diterpene glycoside.
The molecule <smiles>OS(N[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)CO)O)(=O)=O</smiles> is A heparin hexasaccharide 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, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose groups joined in sequence by alpha-(1->4) linkages. Sequence: DUAp2S(1-4)-a-D-GlcNp2S6S (1-4)-a-L-IdoAp2S(1-4)-a-D-GlcNp2S6S(1-4)-a-L-IdoAp2S(1-4)-a-D-GlcNp2S. It is also related to or classified as heparin hexasaccharide, oligosaccharide sulfate, amino hexasaccharide.
The molecule <smiles>O([C@@H]1OC([C@H](O)C(O)[C@@H]1O)C)[C@@H]2[C@H](OC=3C(C2)=C(O)C=C(O)C3)C4=CC=C(O)C=C4</smiles> is Afzelechin 3-O-alpha-L-rhamnopyranoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[C@@H]1(OC([C@H]([C@H]1O)O)=O)CO</smiles> is an aldonolactone obtained by cyclocondensation of the carboxy group and the 4-hydroxy group of D-lyxonic acid. It has the role of plant metabolite. Its functional parent is D-lyxonic acid. It is also related to or classified as aldonolactone.
The molecule <smiles>S([C@@]12N(C(=O)[C@]3(SC)C[C@@H]4[C@H](N3C1=O)[C@@H](O)CCC4=O)[C@@H]5[C@@H](O)[C@@H](O)CC([C@@H]5C2)=O)C</smiles> is 7-dehydroxyepicoccin H. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCC(C)CCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(C[C@H]4NC(=O)[C@H](N)c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](NC4=O)C(=O)N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H]1NC(=O)[C@H](NC4=O)c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H](NC1=O)C(O)=O)c5)cc3Cl</smiles> is A teicoplanin A2 that has 8-methyldecanoyl as the variable N-acyl group. It has the role of bacterial metabolite. It is also related to or classified as teicoplanin A2 .
The molecule <smiles>O=C(OC)C=1OC(/C(=C/C)/C)=CC1</smiles> is Robillafuran. Its functional parent is 2-furoic acid. It is also related to or classified as carboxylic ester .
The molecule <smiles>C=1(C=CC=C(C1O)OC)O</smiles> is A member of the class of catechols that is catechol in which a hydrogen that is ortho to one of the hydroxy groups has been replaced by a methoxy group. It displays agonistic activity against G protein-coupled receptor 35 (GPR35). It has the role of G-protein-coupled receptor agonist. Its functional parent is pyrogallol. It is also related to or classified as catechols . It is also related to or classified as aromatic ether.
The molecule <smiles>C([C@@H]([C@@H]([C@@H](C(CO)=O)O)O)O)O</smiles> is the L-enantiomer of psicose. It has the role of antiviral agent. It is also related to or classified as psicose.
The molecule <smiles>O(C1OC=C(C2C1C(=CC2)CO)C(OC)=O)C3OC(C(O)C(O)C3O)CO</smiles> is Methyl 7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate. It is also related to or classified as glycoside . It is also related to or classified as iridoid monoterpenoid.
The molecule <smiles>OS(N[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]2O)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)(=O)=O</smiles> is A heparin hexasaccharide 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, beta-D-glucopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose connected in sequence by 1->4 linkages. Sequence: DUAp2S(1-4)-a-D-GlcNp2S6S (1-4)-a-L-IdoAp2S(1-4)-a-D-GlcNp2S6S(1-4)-b-D-GlcAp(1-4)-a-D-GlcNp2S6S. It is also related to or classified as heparin hexasaccharide, oligosaccharide sulfate, amino hexasaccharide.
The molecule <smiles>O(CC1C(CC=2C(C1C3=CC(OC)=C(O)C=C3)=CC(O)=C(OC)C2)CO)C4OC(C(O)C(O)C4O)CO</smiles> is Isolariciresinol 9'-O-beta-D-glucoside. It is also related to or classified as glycoside . It is also related to or classified as lignan .
The molecule <smiles>OC[C@@H]([C@H]([C@H](C(O)=O)O)O)O</smiles> is A lyxonic acid that has L-configuration. It has the role of human urinary metabolite. It has the role of rat metabolite. It is a conjugate acid of L-lyxonate. It is also related to or classified as lyxonic acid.
The molecule <smiles>CC1=CC(CO)=CC(C)=C1</smiles> is A methylbenzyl alcohol that is benzyl alcohol substituted by methyl groups at positions 3 and 5. It has the role of plant metabolite.  It is also related to or classified as aromatic primary alcohol . It is also related to or classified as methylbenzyl alcohol.
The molecule <smiles>O1C(OC2C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)C(O)C(O)C(O)C1CO</smiles> is Glucodistylin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C=12C(=CC=CC1)N=C(S2)C=3C=C(C=CC3OC(C=4C(=CC=CC4)OC(C)=O)=O)F</smiles> is A benzoate ester resulting from the formal condensation of the carboxy group of acetylsalicylic acid with the phenolic hydroxy group of 2-(1,3-benzothiazol-2-yl)-4-fluorophenol. The latter is a fluorophore which is to the aspirin moiety via an H2O2-responsive bond. It can be used as probe for imaging H2O2 (overproduction of H2O2 causes oxidative stress and is characteristic of vascular diseases).  In contrast to arylboronat-based probes, it shows high specificity for H2O2 over peroxynitrite (which is much more reactive than H2O2, but exists at much lower abundance). It has the role of pharmaceutical. Its functional parent is 2-(1,3-benzothiazol-2-yl)-4-fluorophenol. Its functional parent is acetylsalicylic acid.    It is also related to or classified as monofluorobenzenes . It is also related to or classified as salicylates, benzoate ester, benzothiazoles.
The molecule <smiles>CNC(=O)Oc1ccccc1C(C)C</smiles> is isoprocarb. 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. Its functional parent is 2-isopropylphenol. Its functional parent is methylcarbamic acid. It is also related to or classified as carbamate ester.
The molecule <smiles>O=C([C@]1([C@@]2([C@]([C@]3([C@]4(C[C@@](CC3)(C(C4)=C)O)CC2)[H])(CCC1)C)[H])C)O</smiles> is an ent-kaurane diterpenoid that is 5beta,8alpha,9beta,10alpha-kaur-16-en-18-oic acid in which the hydrogen at position 13 has been replaced by a hydroxy group. It has the role of antineoplastic agent. It is a conjugate acid of steviol(1-). It is also related to or classified as tertiary allylic alcohol . It is also related to or classified as monocarboxylic acid, bridged compound, ent-kaurane diterpenoid, tetracyclic diterpenoid.
The molecule <smiles>Oc1ccc(Oc2c(I)cc(CC(=O)C([O-])=O)cc2I)cc1I</smiles> is conjugate base of 3,5,3'-triiodothyropyruvic acid. It is also related to or classified as 2-oxo monocarboxylic acid anion . It is also related to or classified as organoiodine compound .
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)CO)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-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-HexA-GlcNSO3-HexA-GlcNSO3. It is also related to or classified as heparin octasaccharide, oligosaccharide sulfate, amino octasaccharide.
The molecule <smiles>CC1CCCC(C)CCC(C)(C)CCC1</smiles> is humulane. It is also related to or classified as sesquiterpene . It is also related to or classified as terpenoid fundamental parent.
The molecule <smiles>C([C@H]([C@@H]([C@@H](C(=O)[O-])O)O)O)O</smiles> is A lyxonate that is the conjugate base of D-lyxonic acid, obtained by the deprotonation of the carboxy group. It is also related to or classified as lyxonate.
The molecule <smiles>CSc1c(C)cc(O)cc1C</smiles> is 3,5-dimethyl-4-(methylsulfanyl)phenol. It is also related to or classified as phenols . It is also related to or classified as aryl sulfide.
The molecule <smiles>O(CC1C(C(C=2C(C1)=CC(OC)=C(O)C2)C3=CC(OC)=C(O)C=C3)CO)C4OC(C(O)C(O)C4O)CO</smiles> is Isolariciresinol 9-O-beta-D-glucoside. It is also related to or classified as glycoside . It is also related to or classified as lignan .
The molecule <smiles>CNC(=O)Oc1cccc(c1)N=CN(C)C</smiles> is formetanate. It has the role of acaricide. 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. Its functional parent is N'-(3-hydroxyphenyl)-N,N-dimethylformamidine. Its functional parent is methylcarbamic acid. It is also related to or classified as carbamate ester.
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[C@@H]6O[C@@H]([C@@H](O)[C@@H]([C@H]6O)O)CO)O)CO)=O)(CC1)[H])C)(CC[C@@](C2)(O[C@H]7[C@H](O[C@@H]8O[C@@H]([C@@H](O)[C@@H]([C@H]8O)O)CO)[C@H]([C@H](O)[C@H](O7)CO)O[C@@H]9O[C@@H]([C@@H](O)[C@@H]([C@H]9O)O)CO)C(C3)=C)[H]</smiles> is A rebaudioside that is rebaudioside A in which the hydroxy group at position 2 of the beta-D-glucosyl ester moiety has been converted to the corresponding beta-D-glucoside. Found in minute quantities in the leaves of Stevia rebaudiana. It has the role of sweetening agent. Its functional parent is rebaudioside A. Its functional parent is rebaudioside E. 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 sophoroside . It is also related to or classified as rebaudioside.
The molecule <smiles>Sc1ncccn1</smiles> is pyrimidine substituted at C-2 by a sulfanyl group. It has the role of allergen. It has the role of corrosion inhibitor.  It is also related to or classified as aryl thiol . It is also related to or classified as pyrimidines.
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]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]6O)O)C(=O)O)CO)C(=O)O)CO)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)-2-O-sulfo-D-xylo-hexopyranuronosyl, 2-deoxy-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(2SO4)-GlcNSO3-HexA-GlcNSO3-HexA-GlcNSO3. It is also related to or classified as heparin octasaccharide, oligosaccharide sulfate, amino octasaccharide.
The molecule <smiles>OC(C1=CC(OC)=C(O)C=C1)CC(O)=O</smiles> is 3-hydroxy-3-(4'-hydroxy-3'-methoxyphenyl)propionic acid. It is a conjugate acid of 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoate. It is also related to or classified as benzenes, monocarboxylic acid.
The molecule <smiles>C([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O</smiles> is A lyxonic acid that has D-configuration. It has the role of plant metabolite. It is a conjugate acid of D-lyxonate. It is also related to or classified as lyxonic acid.
The molecule <smiles>C1(=O)C=C(C2=CC(=C(C=C2)O)O)OC3=C1C([O-])=CC(=C3)OC</smiles> is major species at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)C([C@]2([C@@]3([C@]([C@]4([C@]5(C[C@@](CC4)(C(C5)=C)O[C@H]6[C@H](O)[C@H]([C@H](O)[C@H](O6)CO)O)CC3)[H])(CCC2)C)[H])C)=O</smiles> is A steviol glycoside that is steviol in which both the carboxy group and the tertiary allylic hydroxy group have been converted to their corresponding beta-D-glucosides. A precious bioactive natural sweetener which mainly exists the in Chinese sweet tea plant, Rubus suavissimus. It has the role of sweetening agent. It has the role of plant metabolite. Its functional parent is steviol.  It is also related to or classified as beta-D-glucoside . It is also related to or classified as steviol glycoside, bridged compound, tetracyclic diterpenoid.
The molecule <smiles>C=1(\C=C\C(=C\C=C\C(\C)=C/COC(CCCCCCCCCCCCC)=O)\C)C(C)(C)CCCC1C</smiles> is A retinyl ester obtained by formal condensation of the carboxy group of tetradecanoic acid with the hydroxy group of 13-cis-retinol. Its functional parent is 13-cis-retinol. It is also related to or classified as 13-cis-retinyl ester . It is also related to or classified as tetradecanoate ester . It is also related to or classified as retinyl ester .
The molecule <smiles>C(=C)C(C\C=C\C(C)(C)OO)(C)O</smiles> is linalool hydroperoxide where the hydroperoxy group is located at position 7 of the linalool skeleton; one of the two main allergenic hydroperoxides formed by autoxidation of linalool. It has the role of allergen. It is also related to or classified as linalool hydroperoxide.
The molecule <smiles>O=C1N[C@H](C(=O)N2[C@]1(OC)CCC2)CC3=CC=CC=C3</smiles> is Gallaecimonamide C. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O(C1C(O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)CO)[C@@H]5OC[C@@H](O)C(O)[C@H]5O</smiles> is Isorhamnetin 3-sambubioside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
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[C@@H]6O[C@@H]([C@@H](O)[C@@H]([C@H]6O)O)CO)O[C@@H]7O[C@@H]([C@@H](O)[C@@H]([C@H]7O)O)CO)CO)=O)(CC1)[H])C)(CC[C@@](C2)(O[C@H]8[C@H](O[C@@H]9O[C@@H]([C@@H](O)[C@@H]([C@H]9O)O)CO)[C@H]([C@H](O)[C@H](O8)CO)O[C@@H]%10O[C@@H]([C@@H](O)[C@@H]([C@H]%10O)O)CO)C(C3)=C)[H]</smiles> is A rebaudioside that is rebaudioside A in which the the hydroxy groups at positions 2 and 3 of the beta-D-glucosyl ester moiety have both been converted to the corresponding beta-D-glucoside. Found in very low concentraitions in the leaves of Stevia Rebaudiana, it is more than 200 times sweeter than sucrose. It has the role of sweetening agent. Its functional parent is rebaudioside A. Its functional parent is rebaudioside D. 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>OS(N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)OC2OC([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)OC4OC([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]6O)O)C(=O)O)CO)C(=O)O)CO)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)-2-O-sulfo-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-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(2SO4)-GlcNSO3-HexA(2SO4)-GlcNSO3-HexA-GlcNSO3. It is also related to or classified as heparin octasaccharide, oligosaccharide sulfate, amino octasaccharide.
The molecule <smiles>Cl.Cl.COC1=C(OCCCN2CCOCC2)C=CC2=C1N=C(NC(=O)C1=CN=C(N)N=C1)N1CCN=C21</smiles> is the dihydrochloride salt of copanlisib. It has the role of antineoplastic agent. It has the role of EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It has the role of apoptosis inducer. It is also related to or classified as hydrochloride.
The molecule <smiles>C(=C)C(C\C=C(\C(C)C)/OO)(C)O</smiles> is linalool hydroperoxide where the hydroperoxy group is located at position 6 of the linalool skeleton; one of the two main allergenic hydroperoxides formed by autoxidation of linalool. It has the role of allergen. It is also related to or classified as linalool hydroperoxide.
The molecule <smiles>[K+].Cl[Nb-](Cl)(Cl)(Cl)(Cl)Cl</smiles> is potassium hexachloroniobate(1-). It has the role of NMR chemical shift reference compound. It is also related to or classified as potassium salt, inorganic chloride, niobium molecular entity.
The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)O)CO)C([C@]3([C@@]4([C@]([C@]5([C@]6(C[C@@](CC5)(C(C6)=C)O[C@H]7[C@H](O[C@@H]8O[C@@H]([C@@H](O)[C@@H]([C@H]8O)O)CO)[C@H]([C@H](O)[C@H](O7)CO)O)CC4)[H])(CCC3)C)[H])C)=O</smiles> is A rebaudioside that is stevioside in which the hydroxy group at position 2 of the glucosyl ester moiety has been converted into the corresponding beta-D-glucoside. Its functional parent is stevioside.  It is also related to or classified as sophoroside . It is also related to or classified as rebaudioside.
The molecule <smiles>CCC1=CC=C(CO)C=C1</smiles> is A member of the class of benzyl alcohols in which the hydrogen at position 4 on the phenyl ring of benzyl alcohol has been replaced by an ethyl group.  It is also related to or classified as aromatic primary alcohol . It is also related to or classified as benzyl alcohols.
The molecule <smiles>NC(Cc1ccc(O)cc1)C([O-])=O</smiles> is an alpha-amino-acid anion that is the conjugate base of tyrosine, arising from deprotonation of the carboxy group. It is a conjugate acid of tyrosinate(2-). It is also related to or classified as alpha-amino-acid anion.
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]2OS(O)(=O)=O)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]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]6O)O)C(=O)O)CO)C(=O)O)CO)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)OS(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)-2-O-sulfo-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-D-xylo-hexopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DHexA-GlcNSO3-HexA(2SO4)-GlcNSO3-HexA(2SO4)-GlcNSO3-HexA(2SO4)-GlcNSO3. It is also related to or classified as heparin octasaccharide, oligosaccharide sulfate, amino octasaccharide.
The molecule <smiles>O=C1OC(C(NC(=O)C(C(O)C(O)C(N)CC)C)CC(C)C)CC=2C1=C(O)C=CC2</smiles> is Baciphelacin. Its functional parent is delta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O[C@@H]1[C@@H](CS(O)(=O)=O)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O</smiles> is A UDP-sugar having 6-sulfoquinovose as the sugar component. Its functional parent is quinovose. It is a conjugate acid of UDP-6-sulfoquinovose(3-). It is also related to or classified as UDP-sugar . It is also related to or classified as carbohydrate sulfonate.
The molecule <smiles>C[C@H](C[C@H](N)C(O)=O)C(O)=O</smiles> is A 4-methyl-L-glutamic acid in which the methyl group at position 4 adopts R-configuration. It has the role of excitatory amino acid agonist. It is a conjugate acid of (4R)-4-methyl-L-glutamate(1-). It is also related to or classified as 4-methyl-L-glutamic acid .
The molecule <smiles>[H]C(=N)N[C@@H](CCC(O)=O)C(O)=O</smiles> is the N-formimidoyl derivative of L-glutamic acid. It is a conjugate acid of N-formimidoyl-L-glutamate(2-). It is a conjugate acid of N-formimidoyl-L-glutamate(1-). It is also related to or classified as dicarboxylic acid, L-glutamic acid derivative.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCC(=O)COP([O-])([O-])=O</smiles> is A 1-acylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoylglycerone 3-phosphate; major species at pH 7.3. It is also related to or classified as 1-acylglycerone 3-phosphate(2-) .
The molecule <smiles>ClC1=CC=C(C=C1)C(=O)NNC(=O)C=CC2=CC=C(OC(F)(F)F)C=C2</smiles> is N'-(4-chlorobenzoyl)-3-[4-(trifluoromethoxy)phenyl]acrylohydrazide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.