mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1C2=N[C@@](CC3=C([C@](C(=N3)/C(=C\\4/[C@H]([C@]([C@@]([N-]4)([C@H]5[C@@H]([C@@](C1=N5)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O)/C)(C)CC(=O)O)CCC(=O)O)(C(=C2CCC(=O)O)C)C.[Co]</smiles> is a cobalt corrinoid that is precorrin-8 in which the four pyrrole-type nitrogens are bound to a central cobalt atom. It derives from a precorrin-8X. It is a conjugate acid of a cobalt-precorrin-8(6-).
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(O)(=O)=O)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2COS(O)(=O)=O)O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@@H]2O)[C@@H]1O</smiles> is an amino tetrasaccharide comprised of two N-acetylated glucosamine residues sulfated on O-6, of which one is at the non-reducing end, and two galactosyl residues, of which one is at the reducing end. It is an intermediate in the keratan sulfate degradation pathway. It has the role of mouse metabolite. It is also related to or classified as amino tetrasaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of 13-(octadecanoyloxy)octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13-(octadecanoyloxy)octadecanoic acid.
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O)O)N=C(NC2=O)N</smiles> is trianion of GTP arising from deprotonation of three of the four phosphate OH groups. It has a role as a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and a guanosine 5'-phosphate. It is a conjugate base of a GTP. It is a conjugate acid of a GTP(4-).
The molecule <smiles>C1=CC(=CN=C1)C(=O)NN=CC2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]</smiles> is N-[[5-(4-nitrophenyl)-2-furanyl]methylideneamino]-3-pyridinecarboxamide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](COS(O)=O)O[C@H]1O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O</smiles> is an amino pentasaccharide comprised of two N-acetylated glucosamine residues sulfated on O-6, and three galactosyl residues, of which one is at the reducing end and another is at the non-reducing end. It is an intermediate in the keratan sulfate degradation pathway. It has the role of mouse metabolite. It is also related to or classified as amino pentasaccharide.
The molecule <smiles>CCCCC/C=C\\C[C@H]1[C@@H](O1)/C=C/[C@@H](C/C=C\\CCCC(=O)O)O</smiles> is an epoxy(hydroxy)icosatrienoic acid consisting of (5Z,9E,14Z)-icosa-5,9,14-trienoic acid having additional (8R)-hydroxy- and (11S,12S)-epoxy groups. It derives from a (5Z,9E,14Z)-icosa-5,9,14-trienoic acid. It is a conjugate acid of an (8R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,9E,14Z)-trienoate.
The molecule <smiles>C1=CC(=C(C=C1Cl)Cl)CO/N=C(\\CN2C=CN=C2)/C3=C(C=C(C=C3)Cl)Cl.[N+](=O)(O)[O-]</smiles> is an organic nitrate salt resulting from the reaction of equimolar amounts of oxiconazole and nitric acid. An antifungal agent, it is used in creams and powders for the topical treatment of fungal skin infections. It has a role as an antiinfective agent. It is an organic nitrate salt, a conazole antifungal drug and an imidazole antifungal drug. It contains an oxiconazole(1+).
The molecule <smiles>O=C1O[C@@](NN=C1[C@H](CC)C)(C(=O)OCC)[C@H](CC)C</smiles> is Conflamide F. 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@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O</smiles> is kainic acid. It has the role of antinematodal drug. It has the role of excitatory amino acid agonist. It is a conjugate acid of kainate(1-). It is also related to or classified as dicarboxylic acid, pyrrolidinecarboxylic acid, non-proteinogenic L-alpha-amino acid, L-proline derivative.
The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)C=O</smiles> is 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-al with S-configuration at C-24. It is also related to or classified as 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-al .
The molecule <smiles>C1=CC=C(C(=C1)C2=NN=CO2)O</smiles> is a biaryl that is phenol which is substituted at position 2 by a 1,3,4-oxadiazol-2-yl group. Formerly used as a hypnotic drug. It has a role as a sedative. It is a member of 1,3,4-oxadiazoles, a member of phenols and a biaryl.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC</smiles> is a phosphatidylcholine 38:4 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and (5Z,8Z,11Z)-eicosatrienoyl respectively. It derives from an oleic acid and a (5Z,8Z,11Z)-icosatrienoic acid.
The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O)C(O[C@H]1C)O)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A disaccharide that is L-fucopyranose in which the hydroxy group at position 4 has been converted into the corresponding alpha-D-galactopyranoside. It is also related to or classified as alpha-D-galactoside . It is also related to or classified as glycoside .
The molecule <smiles>O/C(/C(O)=O)=C\O</smiles> is (2Z)-2,3-dihydroxyacrylic acid. Its functional parent is acrylic acid. It is also related to or classified as dihydroxy monocarboxylic acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>[NH3+]C(CCC([O-])=O)C([O-])=O</smiles> is an alpha-amino-acid anion that is the conjugate base of glutamic acid, having anionic carboxy groups and a cationic amino group. It has the role of fundamental metabolite. It is a conjugate acid of glutamate(2-). It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>O1[C@H](O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)CO)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is A glycosyl alditol consisting of D-glucitol in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranosyl derivative. It is also related to or classified as glycosyl alditol.
The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)C=O</smiles> is 3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-al with S-configuration at C-24. It is also related to or classified as 3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-al .
The molecule <smiles>CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2.[Cl-]</smiles> is a (synthetic) quaternary ammonium salt that is benzyldimethylamine in which the nitrogen is quaternised by a 2-{2-[p-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethyl group, with chloride as the counter-ion. An antiseptic and disinfectant, it is active against a broad spectrum of bacteria, fungi, moulds and viruses. It has a role as an antiseptic drug, a disinfectant, an antibacterial agent, an antiviral agent and an antifungal agent. It is a quaternary ammonium salt, a chloride salt and an aromatic ether.
The molecule <smiles>C[C@@]1([C@H]2[C@@H]([C@@]34CC(=C)[C@@](C3)(CC[C@H]4C2=CC(=O)[C@@H]1O)O)C(=O)O)C(=O)O</smiles> is a tetracyclic diterpenoid obtained by catabolism of gibberellin A8. It has a role as a metabolite. It is a dicarboxylic acid, an enone, a tetracyclic diterpenoid and a secondary alpha-hydroxy ketone. It derives from a gibberellin A8. It derives from a hydride of an ent-gibberellane.
The molecule <smiles>CCN(C1=CC=CC=C1)C2=NC3=C(C(=O)S2)SC=C3</smiles> is 2-(N-ethylanilino)-4-thieno[3,2-d][1,3]thiazinone. It is also related to or classified as aromatic amine, tertiary amino compound.
The molecule <smiles>OC(=O)C=C</smiles> is A alpha,beta-unsaturated monocarboxylic acid that is ethene substituted by a carboxy group. It has the role of metabolite. It is a conjugate acid of acrylate. It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]4O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](COS(O)(=O)=O)O[C@H]1O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O</smiles> is an amino pentasaccharide comprised of two N-acetylated glucosamine residues sulfated on O-6, and three galactosyl residues, one of which (at the non-reducing end) is sulfated on O-6 while another of which is at the reducing end. It is an intermediate in the keratan sulfate degradation pathway. It has the role of mouse metabolite. It is also related to or classified as amino pentasaccharide.
The molecule <smiles>C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)[C@@]5(CCC(=O)O5)C</smiles> is a tetracyclic triterpenoid isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a gamma-lactone and a secondary alcohol.
The molecule <smiles>OC(CC)CC#CCCC</smiles> is an acetylenic compound that is 5-nonyne carrying a hydroxy substituent at position 3. It is also related to or classified as secondary alcohol . It is also related to or classified as acetylenic compound .
The molecule <smiles>CCC/C=C\\C/C=C\\CCCCCCCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (9Z,12Z)-hexadecadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, a long-chain fatty acid anion and a hexadecadienoate. It is a conjugate base of a (9Z,12Z)-hexadecadienoic acid.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC(C/C=C\CCCCCCCCCC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is 3-oxo-(5Z)-hexadec-5-enoyl-CoA(4-). It is also related to or classified as long-chain 3-oxo-fatty acyl-CoA(4-) . It is also related to or classified as monounsaturated fatty acyl-CoA(4-) .
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)CO)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide consisting of a beta-D-galactopyranose residue and two beta-D-glucopyranose residues joined in sequence by (1->2) and (1->6) glycosidic bonds. Its functional parent is beta-D-Glcp-(1->6)-beta-D-Glcp. It is also related to or classified as trisaccharide.
The molecule <smiles>CC(CC(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion that is 3-aminobutanoic acid in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a conjugate acid of a 3-aminobutyrate. It is a tautomer of a 3-aminobutanoic acid.
The molecule <smiles>CC(=O)NS(=O)(=O)c1ccc(N)cc1</smiles> is A sulfonamide that is sulfanilamide acylated on the sulfonamide nitrogen. It has the role of antimicrobial agent. It has the role of antiinfective agent. It has the role of antibacterial drug. It has the role of EC 2.5.1.15 (dihydropteroate synthase) inhibitor. Its functional parent is sulfanilamide. It is a conjugate acid of sulfacetamide(1-).  It is also related to or classified as N-sulfonylcarboxamide . It is also related to or classified as substituted aniline.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H](/C=C/C=C/CCCCCCC)O</smiles> is a ceramide phosphoethanolamine (37:2) in which the acyl and sphingoid base specified is tricosanoyl and (4E,6E)-tetradecasphingadienine respectively. It derives from a tricosanoic acid.
The molecule <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCC</smiles> is A phytoceramide in which the ceramide N-acyl group is specified as 2-hydroxytetradecanoyl. It is also related to or classified as N-acylphytosphingosine .
The molecule <smiles>C1[C@@H](OC2=CC=CC=C2C1=O)C3=CC=CC=C3</smiles> is the (R)-enantiomer of flavanone. It is an enantiomer of a (2S)-flavanone. It derives from a hydride of a (2R)-flavan.
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino octasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the mannosyl group is substituted at position 3 by a beta-D-GlcNAc-(1->2)-[beta-D-GlcNAc-(1->6)]-alpha-D-Man group, while the beta-D-GlcNAc residue at the reducing end carries two alpha-L-Fuc residues via (1->3) and (1->6) linkages. It is also related to or classified as glucosamine oligosaccharide, amino octasaccharide.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)C1O[C@H]2[C@H](O)[C@H](OC2O)CO)COC3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO</smiles> is A trisaccharide consisting of a D-mannopyranose residue and two D-arabinofuranose residues joined in sequence by (1->5) and (1->2) glycosidic bonds. The stereochemistry of the anomeric centres of the three residues is not stated. It is also related to or classified as partially-defined glycan, trisaccharide.
The molecule <smiles>CP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)([O-])[O-])O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and phosphonate OH groups of alpha-D-ribose 1-methylphosphonate 5-phosphate; major species at pH 7.3. It is an organophosphate oxoanion and an organophosphonate oxoanion. It is a conjugate base of an alpha-D-ribose 1-methylphosphonate 5-phosphate.
The molecule <smiles>CS([O-])(=O)=O.Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)[C@H](O)C[NH2+]C(C)(C)C</smiles> is the methanesulfonate salt of (S)-bitolterol. It is also related to or classified as bitolterol mesylate .
The molecule <smiles>CC1=NN(C(=O)C1C=C2C(=O)NC(=S)N2)C3=CC=CC=C3</smiles> is 5-methyl-4-[(5-oxo-2-sulfanylidene-4-imidazolidinylidene)methyl]-2-phenyl-4H-pyrazol-3-one. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2C(O)=O</smiles> is A steroid acid, the 4-carboxy derivative of zymosterol. Its functional parent is zymosterol. It is a conjugate acid of 4-carboxyzymosterol(1-).  It is also related to or classified as 3beta-sterol . It is also related to or classified as monocarboxylic acid, steroid acid.
The molecule <smiles>COCCOCCOCCO</smiles> is a hydroxypolyether that is the monomethyl ether derivative of triethylene glycol. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a triethylene glycol.
The molecule <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCC</smiles> is A phytoceramide in which the ceramide N-acyl group is specified as tetradecanoyl (myristoyl). It is also related to or classified as N-acylphytosphingosine .
The molecule <smiles>C[Se]CC(C(=O)O)NC(=O)CCC(C(=O)O)N</smiles> is a dipeptide obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of Se-methylselenocysteine. It has a role as an antineoplastic agent and a plant metabolite. It derives from a Se-methylselenocysteine and a glutamic acid.
The molecule <smiles>O([C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)CO)C[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide that is D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding alpha-D-glucopyranosyl and alpha-D-galactopyransoyl derivatives, respectively. It is also related to or classified as trisaccharide.
The molecule <smiles>[H][C@@]12CC=C3CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(C)=O</smiles> is A C21-steroid that is pregnane which contains a double bond between positions 5 and 6 and is substituted by oxo groups at positions 3 and 20 as well as a hydroxy group at position 17. It is also related to or classified as 17alpha-hydroxy-C21-steroid . It is also related to or classified as tertiary alpha-hydroxy ketone .  It is also related to or classified as 3-oxo-Delta(5)-steroid .  It is also related to or classified as C21-steroid . It is also related to or classified as 20-oxo steroid, 17alpha-hydroxy steroid.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O</smiles> is a steroid glucosiduronic acid that is 4-methoxy-17beta-estradiol having a single beta-D-glucuronic acid residue attached at position 3. It is a beta-D-glucosiduronic acid, a 17beta-hydroxy steroid, an aromatic ether and a steroid glucosiduronic acid. It derives from a 4-methoxy-17beta-estradiol. It is a conjugate acid of a 4-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide)(1-).
The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCC</smiles> is A dihydroceramide in which the ceramide N-acyl group is specified as 2-hydroxytetradecanoyl. It is also related to or classified as N-(2-hydroxyacyl)sphinganine .
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F)CO)O</smiles> is a pyrimidine 2'-deoxyribonucleoside compound having 5-fluorouracil as the nucleobase; used to treat hepatic metastases of gastrointestinal adenocarcinomas and for palliation in malignant neoplasms of the liver and gastrointestinal tract. It has a role as an antineoplastic agent, an antimetabolite, an antiviral drug and a radiosensitizing agent. It is a pyrimidine 2'-deoxyribonucleoside, an organofluorine compound and a nucleoside analogue.
The molecule <smiles>O=C1C2=C(OC=3[C@]1(C(=O)OC)[C@@H](O)[C@H](C)[C@H](C3O)C)C(O)=C(C4=C(O)C=5OC6=C(O)C[C@@H](C)[C@H]([C@@]6(COC7OC(C(O)C(C7O)O)C)C(C5C=C4C)=O)O)C(=C2)C</smiles> is Hirtusneanoside. It is also related to or classified as glycoside . It is also related to or classified as lignan .
The molecule <smiles>CC(CC(CC(CC(C)(C)C)C)(C)C)(C)C</smiles> is A branched alkane that is nonane carrying seven methyl substituents at positions 2, 2, 4, 4, 6, 8 and 8. It is also related to or classified as alkane .
The molecule <smiles>CCN1C=NC2=C(C1=O)C(=C(S2)C(=O)N(CC3=CC=C(C=C3)N(C)C)CC4=CC=CO4)C</smiles> is N-[[4-(dimethylamino)phenyl]methyl]-3-ethyl-N-(2-furanylmethyl)-5-methyl-4-oxo-6-thieno[2,3-d]pyrimidinecarboxamide. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C(O)=O)[C@]1([H])CC3)[C@H](C)CCC=C(C)C</smiles> is A steroid acid, the 4-carboxy-4-methyl derivative of zymosterol. Its functional parent is zymosterol.  It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as monocarboxylic acid, steroid acid.
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)OP(=O)([O-])[O-])N=C(NC2=O)N</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of guanosine 2'-monophosphate. It is a conjugate base of a guanosine 2'-monophosphate.
The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCC</smiles> is A dihydroceramide in which the ceramide N-acyl group is specified as tetradecanoyl (myristoyl). It is also related to or classified as N-acylsphinganine .
The molecule <smiles>CC(C)[C@@H](C(=O)O)NO</smiles> is an N-hydroxyamino acid that is derived from L-valine. It is a N-hydroxy-alpha-amino-acid, a member of hydroxylamines and a hydroxy-L-valine. It is a conjugate acid of a N-hydroxy-L-valinate.
The molecule <smiles>O[Si]([O-])([O-])[O-]</smiles> is A trivalent inorganic anion obtained by removal of three protons from silicic acid. It is a conjugate acid of silicate(4-). It is also related to or classified as silicate ion, trivalent inorganic anion.
The molecule <smiles>CN1CCC2=C(C1)SC3=C2C(=O)N(C(=N3)SCC(=O)OC)C4=CC=CC=C4</smiles> is 2-[(7-methyl-4-oxo-3-phenyl-6,8-dihydro-5H-pyrido[2,3]thieno[2,4-b]pyrimidin-2-yl)thio]acetic acid methyl ester. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2C</smiles> is A 3beta-hydroxy steroid, the 4-methyl derivative of zymosterol. Its functional parent is zymosterol. It is also related to or classified as 3beta-hydroxy steroid .
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC[C@@H](CO)O</smiles> is a 3-acyl-sn-glycerol where arachidonoyl is the 3-acyl group. It is a 1-arachidonoylglycerol and a 3-acyl-sn-glycerol. It is an enantiomer of a 1-arachidonoyl-sn-glycerol.
The molecule <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCCCC</smiles> is A phytoceramide in which the ceramide N-acyl group is specified as 2-hydroxyhexadecanoyl. It is also related to or classified as N-acylphytosphingosine .
The molecule <smiles>C/C=C\\CCCCCCCCCCCCC(=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 a hexadecenoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (14Z)-hexadecenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (14Z)-hexadecenoyl-CoA.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C3=C4C(OC2C5=CC(OC)=C(O)C(OC)=C5)=CC(=[OH+])C=C4OC(=C3)C6=CC(O)=C(O)C=C6)CO</smiles> is Pinotin A. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>COc1ccc2[nH]c(nc2c1)S(=O)Cc1ncc(CO)c(OC)c1C</smiles> is A sulfoxide that is omeprazole in which one of the methyl hydrogens at position 5 on the pyridine ring is substituted by a hydroxy group. It has the role of drug metabolite. Its functional parent is omeprazole. It is also related to or classified as sulfoxide . It is also related to or classified as benzimidazoles, pyridines, aromatic ether.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 25 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCCCC</smiles> is A dihydroceramide in which the ceramide N-acyl group is specified as 2-hydroxyhexadecanoyl. It is also related to or classified as N-(2-hydroxyacyl)sphinganine .
The molecule <smiles>C(OC)(OC)(C(C(O)C(O)CO)O)C(OC)OC</smiles> is A tetrol that is hexane-1,2,3,4-tetrol carrying two methoxy substituents at both position 5 and position 6. It is also related to or classified as tetrol, ketal.
The molecule <smiles>CC1=C(OC(=O)C(=C1O)C)CC/C(=C/C(=C/C(=C/C(=C/C2=CC=C(C=C2)[N+](=O)[O-])/C)/C)/C)/C</smiles> is a polyketide that is deoxyspectinabilin in which the methoxy group at position 2 of the pyranone moiety has been replaced by a hydroxy group. It is an enol, a member of 4-pyranones, a C-nitro compound and a polyketide. It derives from a deoxyspectinabilin. It is a conjugate acid of a demethyldeoxyspectinabilin(1-).
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@@H]2O)CO)CO[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose consisting of three alpha-D-glucopyranose residues joined in sequence by (1->6) and (1->2) glycosidic bonds. Its functional parent is alpha-D-Glcp-(1->2)-alpha-D-Glcp. It is also related to or classified as glucotriose.
The molecule <smiles>CC1=NN2C(=C(SC2=N1)C(C3=CC=CS3)N4CCN(CC4)C(=O)C5=CC=CO5)O</smiles> is 2-furanyl-[4-[(6-hydroxy-2-methyl-5-thiazolo[3,2-b][1,2,4]triazolyl)-thiophen-2-ylmethyl]-1-piperazinyl]methanone. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.