mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](C)C(C)C</smiles> is A phytosterol consiting of ergostane having double bonds at the 5,6- and 7,8-positions as well as a 3beta-hydroxy group.  It is also related to or classified as 3beta-sterol . It is also related to or classified as phytosterols, ergostanoid.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4=CN=CC=C4</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(CC(=O)OC1=C(C(=C(C(=C1C2=CC=C(C=C2)O)OC(=O)CC(C)OC(=O)C)OC(=O)C)C3=CC=C(C=C3)O)OC(=O)CC(C)OC(=O)C)O</smiles> is a para-terphenyl that consists of 1,4-diphenylbenzene substituted by acetyloxy group at position 3', hydroxy groups at positions 4 and 4'' a (3-hydroxybutanoyl)oxy group at position 6' and [3-(acetyloxy)butanoyl]oxy groups at positions 2' and 5' respectively. It is isolated from the fruit body of the mushroom Paxillus curtisii and exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is an acetate ester, a member of phenols and a para-terphenyl. It derives from a 3-hydroxybutyric acid. It derives from a hydride of a 1,4-diphenylbenzene.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)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)O)NC(=O)C)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)NCCC(=O)CCCCC(=O)N[C@@H](CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)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[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O)O</smiles> is a ganglioside derivative derived from a GM1 skeleton linked to a GD1a skeleton through their respective amino nitrogen atoms by an adipoyl (hexanedioyl) group. It derives from a ganglioside GM1 and an alpha-NeuNAc-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-NeuNAc-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine having (7Z,10Z,13Z,16Z)-docosatetraenoyl as the acyl substituent. It has a role as a metabolite. It derives from a carnitine.
The molecule <smiles>OP(O)(O)=O.N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12</smiles> is A phosphate salt obtained by reaction ruxolitinib with one equivalent of phosphoric acid. Used for the treatment of patients with intermediate or high-risk myelofibrosis, including primary myelofibrosis, post-polycythemia vera myelofibrosis and post-essential thrombocythemia myelofibrosis. It has the role of antineoplastic agent. It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is also related to or classified as phosphate salt.
The molecule <smiles>C[NH+]1[C@@H]2CC[C@H]1CC(C2)O</smiles> is conjugate acid of tropine arising from protonation of the tertiary amino group. It is a conjugate acid of a tropine.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CC3CC3)C</smiles> is N-[(4R,7S,8S)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12C=C(CO)[C@@H](O)[C@]3(O)[C@@H](OC(=O)C(\C)=C/C)C(C)=C[C@]3([C@H](C)C[C@]3([H])[C@@]1([H])C3(C)C)C2=O</smiles> is A tetracyclic diterpenoid ester obtained by formal condensation of the carboxy group of (2Z)-2-methylbut-2-enoic (angelic) acid with the 3-hydroxy group of ingenol. Used for the topical treatment of actinic keratosis. It has the role of antineoplastic agent. Its functional parent is angelic acid. Its functional parent is ingenol. It is also related to or classified as carboxylic ester . It is also related to or classified as cyclic terpene ketone, tetracyclic diterpenoid.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@H]([C@H](O[C@@H]([C@@H]4O)O[C@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](OC([C@@H]([C@H]6O)O)O)CO)CO)CO)O)NC(=O)C)CO)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)NC(=O)C)O)O)O</smiles> is a branched amino heptasaccharide comprising N-acetyl-alpha-D-galactosamine, beta-D-galactose, N-acetyl-beta-D-galactosamine, alpha-D-galactose, beta-D-galactose and D-glucose residues linked sequentially (1->3), (1->3), (1->3), (1->4) and (1->4), to the beta-D-galactose residue nearest to the non-reducing end is also linked (1->2) an alpha-L-fucose residue. It is an amino heptasaccharide and a galactosamine oligosaccharide.
The molecule <smiles>C(CCCCCCC(CC)C)CCCCC(O)=O</smiles> is A methyl-branched fatty acid that is pentadecanoic acid substituted by a methyl group at position 13. It has the role of mammalian metabolite. It has the role of Caenorhabditis elegans metabolite. It is also related to or classified as long-chain fatty acid . It is also related to or classified as saturated fatty acid, methyl-branched fatty acid.
The molecule <smiles>C[C@H]1CCCCC[C@@H](C(=O)[C@H](CC(=O)O1)O)O</smiles> is a hexaketide lactone isolated from the sponge-associated fungus Cladosporium sp. It is a diastereoisomer of pandangolide 1. It has a role as a metabolite. It is a hexaketide, a secondary alpha-hydroxy ketone and a macrolide.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)NC(=O)CO)O)O)OP(=O)(O)O</smiles> is an N-acyl-D-glucosamine phosphate in which the N-acyl group is specified as glycoloyl and the phosphate group is located at position 6. An intermediate in the N-glycolylneuraminic acid (Neu5Gc) degradation pathway
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](C(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H]([C@H](CCCCCCCCCCCCCC)O)O)O)O</smiles> is an inositol phosphophytoceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-Cer(t18:0/2,3-OH-24:0).
The molecule <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP([O-])(=O)OP([O-])(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](C)[C@H](O)C[C@H]4O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@H]1O)=C(C)CCC=C(C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of alpha-D-abequosyl-(1->3)-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C/C/1=C\\CC/C(=C/[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)/C</smiles> is a germacranolide with anthelminthic, antiparasitic and antiviral activities. It has a role as an anthelminthic drug, an antiinfective agent, an antineoplastic agent, an antiparasitic agent, an antiviral drug and a metabolite. It is a germacranolide and a heterobicyclic compound.
The molecule <smiles>CCCCC[C@@H](CC[C@H]1[C@@H](C[C@H]2[C@@H]1CC3=C(C2)C(=CC=C3)OCC(=O)O)O)O</smiles> is a carboxylic acid and a carbotricyclic compound. It has a role as a platelet aggregation inhibitor, a vasodilator agent, an antihypertensive agent, a cardiovascular drug, a vitamin K antagonist and a human blood serum metabolite.
The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (15S)-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl. It has a role as a human xenobiotic metabolite and a mouse metabolite.
The molecule <smiles>Cn1cc[nH]c1=S</smiles> is A member of the class of imidazoles that it imidazole-2-thione in which a methyl group replaces the hydrogen which is attached to a nitrogen. It has the role of antithyroid drug. It is also related to or classified as 1,3-dihydroimidazole-2-thiones .
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=C4F</smiles> is N-[(4S,7R,8R)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN(C)C(=O)C1=CC=C(C=C1)S(=O)(=O)C1=CC(Cl)=C(NC(=O)[C@@](C)(O)C(F)(F)F)C=C1</smiles> is A sulfone that is benzene substituted by [4-(dimethylcarbamoyl)phenyl]sulfonyl, chloro and [(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino groups at positions 1, 3 and 4, respectively. It is a potent and non-ATP-competitive inhibitor of pyruvate dehydrogenase kinase 2 (PDHK2) with IC50 of 6.4 nM and exhibits glucose-lowering activity. Also inhibits PDHK1 at higher levels (IC50 = 36.8 nM). It has the role of EC 2.7.11.2 - [pyruvate dehydrogenase (acetyl-transferring)] kinase inhibitor. It has the role of hypoglycemic agent. It is also related to or classified as secondary carboxamide . It is also related to or classified as tertiary carboxamide .  It is also related to or classified as tertiary alcohol . It is also related to or classified as sulfone . It is also related to or classified as organofluorine compound . It is also related to or classified as benzamides, monochlorobenzenes.
The molecule <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP([O-])(=O)OP([O-])(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@H]1O)=C(C)CCC=C(C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>[O-][Se](=O)(=O)[O-].[Na+].[Na+]</smiles> is an inorganic sodium salt having selenate as the counterion. It has a role as an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor, an anticonvulsant and a fertilizer. It contains a selenate.
The molecule <smiles>C1=CC(=C(C=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC(=C(C=C6)O)O)CO)O)O)O)O)O)O)O</smiles> is a carboxylic ester resulting from the formal condensation of caffeic acid with the hydroxy group at position 6 of the terminal glucose residue of quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside. It is a tetrahydroxyflavone and a carboxylic ester. It derives from a quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside and a trans-caffeic acid. It is a conjugate acid of a quercetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-beta-D-glucoside](2-).
The molecule <smiles>CCCCCCCCCCC/C=C\\CCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an octadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z)-octadecenoic acid. It is an 11,12-saturated fatty acyl-CoA and an octadecenoyl-CoA. It derives from a petroselinic acid. It is a conjugate acid of a (6Z)-octadecenoyl-CoA(4-).
The molecule <smiles>CN=NNC1=C(NC=N1)C(=O)N</smiles> is a monocarboxylic acid amide that is dacarbazine in which one of the methyl groups is replaced by a hydrogen. It is the active metabolite of dacarbazine, and is also produced by spontaneous hydrolysis of temozolomide in the body. It has a role as an alkylating agent and an antineoplastic agent. It is a monocarboxylic acid amide, a member of imidazoles and a triazene derivative.
The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O</smiles> is a homoflavonoid glycoside that is ophioglonol attached to beta-D-glucopyranosyl residues at positions 7 and 4' respectively via glycosidic linkages. It has been isolated from the whole plants of Ophioglossum pedunculosum. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a homoflavonoid glycoside and a hydroxy homoflavonoid. It derives from an ophioglonol.
The molecule <smiles>Oc1cc(Br)c(O)c(Br)c1</smiles> is 2,6-dibromohydroquinone. Its functional parent is hydroquinone. It is also related to or classified as bromohydrocarbon.
The molecule <smiles>CNC(=O)c1ccccc1Sc1ccc2c(\C=C\c3ccccn3)n[nH]c2c1</smiles> is an indazole substituted at position 3 by a 2-(pyridin-2-yl)vinyl group and at position 6 by a 2-(N-methylaminocarboxy)phenylsulfanyl group. Used for the treatment of advanced renal cell carcinoma after failure of a first line systemic treatment. It has the role of antineoplastic agent. It has the role of tyrosine kinase inhibitor. It has the role of vascular endothelial growth factor receptor antagonist. It is also related to or classified as benzamides, pyridines, aryl sulfide, indazoles.
The molecule <smiles>C[C@@H]1CC(=O)CC(C1=O)(C)C</smiles> is a member of the class of cyclohexanones that is cyclohexane-1,4-dionecarrying a gem-dimethyl group at position 2 and an additional methyl substituent at position 6 (the R-enantiomer). It has a role as a bacterial metabolite. It derives from a cyclohexane-1,4-dione.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C3=NC=NC(=C3NC2=O)N)COP(=O)(O)OP(=O)(O)O)O</smiles> is a purine 2'-deoxyribonucleoside 5'-diphosphate that is the 8-oxo derivative of dADP. It derives from a dADP. It is a conjugate acid of an 8-oxo-dADP(3-). It is a tautomer of an 8-hydroxy-dADP.
The molecule <smiles>OC(C(O)C(NC(=O)C)C=N)C(O)CO</smiles> is A tetrol that is N-(1-iminohexan-2-yl)acetamide in which the four hydroxy substituents are located at positions 3, 4, 5 and 6. It is also related to or classified as acetamide . It is also related to or classified as aldimine . It is also related to or classified as tetrol.
The molecule <smiles>C1(CC1=C)CCCC=C</smiles> is A member of the class of cyclopropanes that is 1-methylidenecyclopropane carrying an additional pent-4-en-1-yl substituent at position 2. It is also related to or classified as cyclopropanes, olefinic compound.
The molecule <smiles>CC(C)(C)OO</smiles> is an alkyl hydroperoxide in which the alkyl group is tert-butyl. It is widely used in a variety of oxidation processes. It has a role as an antibacterial agent and an oxidising agent.
The molecule <smiles>C[C@@]12CC[C@]3(CCC(C=C3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)(C)C)C(=O)O</smiles> is a pentacyclic triterpenoid that is olean-18-ene substituted at position 3 by an oxo group and position 28 by a carboxy group. It has a role as a metabolite, an anti-HSV-1 agent and an anti-HIV agent. It derives from a hydride of an oleanane.
The molecule <smiles>CCCCC\C=C/C\C=C/[C@H](O)[C@@H](O)CCCCCC([O-])=O</smiles> is conjugate base of 7(S),8(S)-DiHODE arising from deprotonation of the carboxylic acid function. It is also related to or classified as octadecanoid anion, hydroxy monocarboxylic acid anion.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C(Oc3c2)=Cc2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A beta-D-glucoside in which a beta-D-glucopyranosyl residue is attached at position 6 of bracteatin via a glycosidic linkage. Its functional parent is bracteatin. It is also related to or classified as beta-D-glucoside .
The molecule <smiles>NC(C[S])C(O)=O</smiles> is an alpha-amino-acid radical derived from  cysteine. Its functional parent is cysteine. It is also related to or classified as alpha-amino-acid radical.
The molecule <smiles>C[C@H]([C@H](/C=C/C1=CSC(=N1)C2=CSC(=N2)C(C)C)OC)/C(=C\\C(=O)OC)/OC</smiles> is an organonitrogen heterocyclic antibiotic that is 2,4'-bi-1,3-thiazole substituted by an isopropyl group at position 2' and a 3,5,7-trimethoxy-4-methyl-7-oxohepta-1,5-dien-1-yl group at position 4 (the 2E,4R,5S,6E stereoisomer). It is isolated from the culture broth of myxobacterium, Cystobacter fuscus, and exhibits antifungal and cytotoxic activity. It has a role as an antifungal agent, an antineoplastic agent and a bacterial metabolite. It is an organonitrogen heterocyclic antibiotic, a member of 1,3-thiazoles, an enol ether, an enoate ester, a biaryl and a methyl ester.
The molecule <smiles>OC(=O)C1CC1</smiles> is cyclopropanecarboxylic acid. It is a conjugate acid of cyclopropanecarboxylate. It is also related to or classified as monocarboxylic acid, cyclopropanes.
The molecule <smiles>OC(=O)[C@@H](N)CC[S@@](=O)C</smiles> is the (S)-oxido diastereomer of L-methionine S-oxide. It is also related to or classified as L-methionine S-oxide .
The molecule <smiles>COC1=C(C=CC(=C1)O)C(=O)CC(=O)C2=CC=C(C=C2)O</smiles> is a beta-diketone that is licodione in which the hydroxy group at position 2 of the 2,4-dihyroxyphenyl moiety has been converted into the its methyl ether. It is an aromatic ether, a beta-diketone, a member of phenols, a member of dihydrochalcones and an aromatic ketone. It derives from a licodione. It is a conjugate acid of a 2'-O-methyllicodione(1-).
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O</smiles> is a long-chain fatty acid that is a C20, polyunsaturated fatty acid having four (Z)-double bonds at positions 5, 8, 11 and 14. It has a role as a human metabolite, an EC 3.1.1.1 (carboxylesterase) inhibitor, a Daphnia galeata metabolite and a mouse metabolite. It is an icosa-5,8,11,14-tetraenoic acid, an omega-6 fatty acid and a long-chain fatty acid. It is a conjugate acid of an arachidonate. It derives from a hydride of a (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraene.
The molecule <smiles>CS(=O)(=O)OC1=C(C(=CC=C1)Cl)C2CC(=NO2)C3=CSC(=N3)C4CCN(CC4)C(=O)CN5C(=CC(=N5)C(F)F)C(F)F</smiles> is a member of the class of 1,3-thiazoles that is 4-(1,3-thiazol-2-yl)piperidine in which the piperidine amino group is substituted by a [3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl group and position 4 of the thiazole ring is substituted by a 5-{2-chloro-6-[(methylsulfonyl)oxy]phenyl}-4,5-dihydro-1,2-oxazol-3-yl group. It is an organofluorine compound, a member of 1,3-thiazoles, a N-acylpiperidine, an isoxazoline, a member of pyrazoles, a tertiary carboxamide, a member of monochlorobenzenes and a methanesulfonate ester.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)\C=C\c3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A beta-D-glucoside in which a beta-D-glucopyranosyl residue is attached at position 4' of 2',4,4',6'-tetrahydroxychalcone via a glycosidic linkage. Its functional parent is 2',4,4',6'-tetrahydroxychalcone. It is a conjugate acid of 2',4,4',6'-tetrahydroxychalcone 4'-O-beta-D-glucoside(1-). It is also related to or classified as beta-D-glucoside .
The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)OP(=O)([O-])[O-]</smiles> is a organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of uridine 2'-phosphate. Major structure at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a uridine 2'-phosphate.
The molecule <smiles>[C@@H](C(CCCCCCCCCCCCCCC)=O)(CO)NC(=O)CCCCCCCCCCCCC</smiles> is N-myristoyl-3-ketodihydrosphingosine. Its functional parent is tetradecanoate. It is also related to or classified as N-acyl-3-ketodihydrosphingosine .
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)COC(=O)CCC(=O)O)CCC4=CC(=O)CC[C@]34C</smiles> is a dicarboxylic acid monoester that is the 21-(hydrogen succinate) derivative of 11-deoxycorticosterone. It is a 3-oxo-Delta(4) steroid, a 20-oxo steroid, a dicarboxylic acid monoester, a steroid ester and a hemisuccinate. It derives from an 11-deoxycorticosterone and a succinic acid.
The molecule <smiles>C1=CC=C(C(=C1)C2=C3C=C(C(=O)C=C3OC4=C(C(=C(C=C24)Br)[O-])[Hg])Br)C(=O)[O-].O.[Na+].[Na+]</smiles> is an organic sodium salt that is 2,7-dibromo-4-hydroxymercurifluorescein in which the carboxy group and the phenolic hydroxy group have been deprotonated and the resulting charge is neutralised by two sodium ions. It has a role as an antiseptic drug, a fluorochrome and a histological dye. It contains a 2,7-dibromo-4-hydroxymercurifluorescein(2-).
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3CCCCC3)C</smiles> is 1-[(4R,7R,8R)-5-[cyclohexyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)\C(Oc3c2)=C\c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A beta-D-glucoside in which a beta-D-glucopyranosyl residue is attached at position 6 of aureusidin via a glycosidic linkage. Its functional parent is aureusidin. It is also related to or classified as beta-D-glucoside . It is also related to or classified as hydroxyaurone.
The molecule <smiles>C[C@@H](COC[C@@H](C)OC[C@@H](C)OC[C@H](C)OC[C@H](C)OC[C@@H](C)OC[C@@H](C)OC[C@@H](C)OC[C@H](C)OCCOC)N</smiles> is a polyether composed of eight propylene glycol units capped at both ends by methoxyethyl and 2-aminopropyl groups (PBD entry:1NGX). It has a role as an epitope.
The molecule <smiles>C[C@]12CC[C@H]([C@H]([C@@H]1CCC2=O)CCC(=O)O)O</smiles> is a dioxo monocarboxylic acid that consists of hydrindane bearing oxo and hydroxy substituents at positions 1 and 5 respectively as well as a 2-carboxyethyl substituent at position 4 (the 3aS,4S,5R,7aS diastereomer). It has a role as a bacterial metabolite. It is a carbobicyclic compound, a 5-hydroxy monocarboxylic acid, an alicyclic ketone, an oxo monocarboxylic acid and a secondary alcohol. It is a conjugate acid of a 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoate. It derives from a hydride of a hydrindane.
The molecule <smiles>OCC(SC1=CC=C(Br)C=C1)C(=O)C(\CC(=O)NCCC(O)=O)=C/SC1=CC=C(Br)C=C1</smiles> is an organosulfur compound that is a di-thiol hapten resulting from the reaction of the mycotoxin patulin with 4-bromothiophenol followed by condensation of the resultant adduct with beta-alanine. Used in research into developing user-friendly and rapid immunoanalytical techniques for the decontamination by patulin in foodstuffs. It has the role of reagent. It has the role of hapten. Its functional parent is patulin.  It is also related to or classified as organobromine compound . It is also related to or classified as organosulfur compound, amino-acid derivative.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylcholine 38:1 in which the acyl groups specified at positions 1 and 2 are hexadecanoyl and (13Z)-docosenoyl respectively. It derives from a hexadecanoic acid and an erucic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 18 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>OI</smiles> is hypoiodous acid. It is a conjugate acid of hypoiodite. It is also related to or classified as iodine oxoacid.
The molecule <smiles>ClCCN(CCO)CC</smiles> is A tertiary amino compound that is ethanolamine in which the two amino hydrogens have been replaced by ethyl and 2-chloroethyl groups. Its functional parent is ethanolamine. It is also related to or classified as primary alcohol . It is also related to or classified as organochlorine compound . It is also related to or classified as tertiary amino compound.