mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](C[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O)OC(=O)CCC(O)=O</smiles> is A steroid ester that is the O-succinoyl derivative of 11alpha-hydroxyprogesterone. Its functional parent is succinic acid. Its functional parent is 11alpha-hydroxyprogesterone.    It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as hemisuccinate, 20-oxo steroid, steroid ester, dicarboxylic acid monoester.
The molecule <smiles>CC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acyl-D-carnitine in which the acyl group specified is acetyl. It is an O-acetylcarnitine and an O-acyl-D-carnitine. It is an enantiomer of an O-acetyl-L-carnitine.
The molecule <smiles>[Ba++].[O-]C([O-])=O</smiles> is an inorganic carbonate salt of barium. It is also related to or classified as inorganic barium salt, carbonate salt.
The molecule <smiles>C1=CC=C(C(=C1)NC2=NC(=NC(=N2)Cl)Cl)Cl</smiles> is a member of the class of triazenes that is dichlorotriazene in which the hydrogen is replaced by an o-chloroanilino group. A fungicide formerly used to control leaf spots and downy mildew, it is no longer approved for use within the European Union. It has a role as an antifungal agrochemical. It is a member of triazines, an organochlorine pesticide, a secondary amino compound and a member of monochlorobenzenes.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O</smiles> is a lysophosphatidylinositol 18:0(1-) that is a 1-acyl-sn-glycero-3-phospho-D-myo-inositol which has octadecanoyl as the acyl group and a free hydroxy group at position 2 of the glycerol moiety. It is a lysophosphatidylinositol 18:0(1-) and a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-). It is a conjugate base of a 1-stearoyl-sn-glycero-3-phospho-1D-myo-inositol.
The molecule <smiles>[H][C@@]1(C[C@@]2([H])[C@@H](O)[C@]3([H])C(=C)[C@H](CC[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)OC(C)=O)OC(C)=O</smiles> is A taxane diterpenoid that is taxusin substituted by a hydroxy group at position 2alpha. It has the role of plant metabolite. Its functional parent is taxusin. It is also related to or classified as secondary alcohol .  It is also related to or classified as acetate ester . It is also related to or classified as carbotricyclic compound, taxane diterpenoid.
The molecule <smiles>OC[C@H]1OC(OC2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A glycosyl glycoside D-xylopyraonse and D-glucopyranose joined by a (1<->1) glycosidic linkage. Its functional parent is D-glucopyranose. Its functional parent is D-xylopyranose. It is also related to or classified as glycosyl glycoside.
The molecule <smiles>COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O</smiles> is a glycosyloxyflavone that is chrysoeriol in which the hydroxyl hydrogen at position 7 is replaced by a gentiobiosyl moiety. It has a role as a metabolite. It is a monomethoxyflavone, a dihydroxyflavone, a disaccharide derivative, a gentiobioside and a glycosyloxyflavone. It derives from a 4',5,7-trihydroxy-3'-methoxyflavone.
The molecule <smiles>COCC(=O)NC[C@H]1[C@H]([C@H](N1C(=O)C2CC2)CO)C3=CC=C(C=C3)C4=CCCC4</smiles> is N-[[(2R,3R,4S)-3-[4-(1-cyclopentenyl)phenyl]-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-methoxyacetamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C([C@H]1NCCC1)(=O)NCC(O)=O</smiles> is A dipeptide consisting of glycine having an L-prolyl group attached to its alpha-amino nitrogen. It is also related to or classified as dipeptide .
The molecule <smiles>[H][C@@]12C[C@@](C)(CC=C1C)[C@@]1(C)CCC[C@@]21C</smiles> is A carbotricyclic compound and sesquiterpene that is 1,2,3,3a,4,5,8,8a-octahydro-4,8-methanoazulene that is substituted by methyl groups at the 3a, 4, 7 and 8a positions (the 3aR,4R,8R,8aS-diastereoisomer). It is also related to or classified as sesquiterpene . It is also related to or classified as carbotricyclic compound.
The molecule <smiles>[H][C@@]12CCC(=C)C=C1[C@H](CC[C@H]2C)C(C)C</smiles> is A carbobicyclic compound that is 1,2,3,4,4a,5,6,7-octahydronaphthalene which is substituted at positions 1, 4, and 7 by a propan-2-yl, methyl and methylidene groups, respectively (the 1R,4R,4aS-diastereoisomer). It is also related to or classified as sesquiterpene . It is also related to or classified as carbobicyclic compound.
The molecule <smiles>[H][C@@]12CC=C(C)C=C1[C@H](CC[C@H]2C)C(C)C</smiles> is A carbobicyclic compound that is 1,2,3,4,4a,5-hexahydronaphthalene which is substituted at position 1 by a propan-2-yl group and at positions 4 and 7 by methyl groups (the 1R,4R,4aS-diastereoisomer). It is also related to or classified as sesquiterpene . It is also related to or classified as carbobicyclic compound.
The molecule <smiles>OC1CCC(NC1)C(O)=O</smiles> is A  piperidinemonocarboxylic acid that is pipecolic acid with a hydroxy substituent at position 5. It has the role of metabolite. Its functional parent is pipecolic acid. It is also related to or classified as piperidinemonocarboxylic acid.
The molecule <smiles>[H][C@]12C=C(C)CC[C@@]1(O)[C@@H](C)CC[C@@H]2C(C)C</smiles> is A carbobicyclic compound that is cis-decalin substituted by a propan-2-yl group at position 1, methyl groups at position 4 and 7, and a hydroxy group at position 4a, and containing a double bond between positions 7 and 8 (the 1R,4S,4aR,8aS diastereoisomer).   It is also related to or classified as tertiary alcohol . It is also related to or classified as octahydronaphthalenes, sesquiterpenoid.
The molecule <smiles>[H][C@]12C=C(C)CC=C1[C@@H](C)CC[C@@H]2C(C)C</smiles> is A sesquiterpene that is 1,6-dimethyl-4-(propan-2-yl)naphthalene in which the naphthalene ring has been hydrogenated at the 1, 2, 3, 4, 4a and 7 positions (the 1S,4R,4aS diastereoisomer). It is also related to or classified as sesquiterpene . It is also related to or classified as carbobicyclic compound.
The molecule <smiles>CC(C)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> is A C5-acylcarnitine having isovaleryl as the acyl substituent. It has the role of human metabolite. Its functional parent is isovaleric acid. It is also related to or classified as C5-acylcarnitine .
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O</smiles> is A menaquinol whose structure comprises a 2-methylbenzohydroquinone nucleus and a side chain of eight isoprenoid units. It has the role of electron donor. It is also related to or classified as menaquinol .
The molecule <smiles>C[Te]([O-])(=O)=O</smiles> is A tellurium oxoanion that is the conjugate base of methanetelluronic acid. It is also related to or classified as tellurium oxoanion.
The molecule <smiles>COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O</smiles> is A ubiquinone whose structure comprises a 2,3-dimethoxy-5-methylbenzoquinone nucleus (common to all ubiquinones) and a side chain of eight isoprenoid units. It has the role of biomarker. It is also related to or classified as ubiquinones .
The molecule <smiles>[NH3+]CC(=O)N1CCC[C@H]1C([O-])=O</smiles> is A peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Gly-Pro. It is also related to or classified as dipeptide zwitterion .
The molecule <smiles>COc1c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c(O)c1OC</smiles> is A ubiquinol in which the polyprenyl substituent is octaprenyl. It has the role of antineoplastic agent. It is also related to or classified as ubiquinol . It is also related to or classified as polyprenylhydroquinone.
The molecule <smiles>CCCCCCCC\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (5Z)-tetradecenoyl-CoA; major species at pH 7.3. Its functional parent is (7Z)-3-oxohexadecenoyl-CoA(4-). It is also related to or classified as monounsaturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) .
The molecule <smiles>C[C@H]1CCC[C@@]2(C)CCC=CC12</smiles> is an ortho-fused bicyclic hydrocarbon with a structure consisting of decalin hydrogenated across C(7)-C(8) and with methyl groups at C(1) and C(4a) which both have S configuration. It is also related to or classified as octahydronaphthalenes, ortho-fused bicyclic hydrocarbon.
The molecule <smiles>CCCCCCCC(C)O</smiles> is A secondary alcohol that is nonane substituted by a hydroxy group at position 2. It has the role of pheromone. It has the role of volatile oil component. It has the role of flavouring agent. It has the role of plant metabolite. It has the role of bacterial metabolite. It has the role of rat metabolite.  It is also related to or classified as secondary alcohol . It is also related to or classified as nonanol.
The molecule <smiles>CC(C)=CCC[C@@]1(C)[C@H]2CC=C(C)[C@@H]1C2</smiles> is A cis-alpha-bergamotene that has (S,S,S)-configuration. It has the role of plant metabolite. It is also related to or classified as cis-alpha-bergamotene .
The molecule <smiles>CC(CCC)O</smiles> is A secondary alcohol that is pentane substituted by a hydroxy group at position 2. It has the role of fragrance. It has the role of polar solvent. It has the role of plant metabolite.  It is also related to or classified as secondary alcohol . It is also related to or classified as pentanol.
The molecule <smiles>OC(=O)CCCC\C=C/CCCCCC[C@@H]1CCC=C1</smiles> is A 13-cyclopent-2-en-1-yltridec-6-enoic acid having R-configuration and a cis-double bond at position 6. It is also related to or classified as 13-cyclopent-2-en-1-yltridec-6-enoic acid .
The molecule <smiles>COc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O</smiles> is A methoxyisoflavone that is  isoflavone substituted by a methoxy group at position 6 and hydroxy groups at positions 5, 7 and 4' respectively. It has the role of anti-inflammatory agent. It has the role of plant metabolite. Its functional parent is isoflavone.  It is also related to or classified as 7-hydroxyisoflavones . It is also related to or classified as methoxyisoflavone.
The molecule <smiles>OC(=O)CCCCCCCCCC[C@@H]1CCC=C1</smiles> is an optically active form of hydnocarpic acid having (R)-configuration. It is also related to or classified as hydnocarpic acid .
The molecule <smiles>O.[H][C@]12C[C@@H](C#N)N(C(=O)[C@@H](N)C34CC5CC(CC(O)(C5)C3)C4)[C@@]1([H])C2</smiles> is A hydrate that is the monohydrate form of anhydrous saxagliptin. Used for the treatment of Type II diabetes. It has the role of hypoglycemic agent. It has the role of EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor. It is also related to or classified as hydrate.
The molecule <smiles>COc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)cc2oc(cc(=O)c2c1O)-c1ccccc1</smiles> is the monocarboxylic acid anion that is the conjugate base of oroxylin A 7-O-beta-D-glucuronide. 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>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]1[C@@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O</smiles> is an amino trisaccharide consisting of N-acetyl-alpha-D-glucosamine, beta-D-galactose and N-acetyl-D-galactosamine residues linked sequentially (1->4) and (1->3). It has the role of epitope. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>[H]C(CCCCCCC1CCC=C1)=C([H])CCCCC(O)=O</smiles> is A cyclopentenyl fatty acid composed of 6-tridecenoic acid having a 2-cyclopentenyl ring at position 13. It is also related to or classified as long-chain fatty acid . It is also related to or classified as cyclopentenyl fatty acid, polyunsaturated fatty acid.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O</smiles> is A linear amino trisaccharide comprising N-acetyl-alpha-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (1->3) and (1->4). It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>OC(=O)CCCCCCCCCCC1CCC=C1</smiles> is A cyclopentenyl fatty acid consisting of undecanoic acid having a cyclopent-2-enyl group at the 11-position. It is also related to or classified as long-chain fatty acid . It is also related to or classified as cyclopentenyl fatty acid, monounsaturated fatty acid.
The molecule <smiles>O[C@@H]1O[C@H](CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A glycosylgalactose consisting of beta-D-galactose substituted on O-6 with a beta-D-glucopyranuronosyl (beta-D-glucopyranosyluronic acid) group. It has the role of epitope. It is also related to or classified as glycosylgalactose.
The molecule <smiles>COc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc2oc(cc(=O)c2c1O)-c1ccccc1</smiles> is the glycosyloxyflavone which is the 7-O-glucuronide of oroxylin A. It has the role of plant metabolite. Its functional parent is oroxylin A. It is a conjugate acid of oroxylin A 7-O-beta-D-glucuronate.  It is also related to or classified as monomethoxyflavone .  It is also related to or classified as glycosyloxyflavone . It is also related to or classified as beta-D-glucosiduronic acid, monohydroxyflavone, monosaccharide derivative.
The molecule <smiles>Oc1cccc(OS(O)(=O)=O)c1</smiles> is an aryl sulfate that is resorcinol with one of the two hydroxy groups substituted by a sulfo group. Its functional parent is resorcinol. It is also related to or classified as phenols . It is also related to or classified as aryl sulfate.
The molecule <smiles>COc1c(O)cc2oc(cc(=O)c2c1O)-c1ccccc1</smiles> is A dihydroxy- and monomethoxy-flavone in which the hydroxy groups are positioned at C-5 and C-7 and the methoxy group is at C-6. It has the role of antineoplastic agent. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a conjugate acid of oroxylin A(1-). It is also related to or classified as monomethoxyflavone . It is also related to or classified as dihydroxyflavone.
The molecule <smiles>[O-]C(=O)c1cnccn1</smiles> is A monocarboxylic acid anion that is the conjugate base of pyrazine-2-carboxylic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O[C@H]2O[C@H](COP([O-])(=O)O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O</smiles> is an organophosphate oxoanion that results from the removal of a proton from the phosphate group of 3-O-(6-O-alpha-D-xylosylphospho-alpha-D-mannopyranosyl)-alpha-D-mannopyranose. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C=1C(=CC=NC1)CC(NCC(O)=O)=O</smiles> is an N-acylglycine in which the acyl group is specified as 4-pyridylacetyl. It is also related to or classified as N-acylglycine . It is also related to or classified as pyridines.
The molecule <smiles>OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O[C@H]2O[C@H](COP(O)(=O)O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O</smiles> is A xylose phosphate that is 3-O-(6-O-phosphono-alpha-D-mannopyranosyl)-alpha-D-mannopyranose in which the dihydrogen phosphate group is condensed with the anomeric hydroxy group of alpha-D-xylose. It is a conjugate acid of 3-O-(6-O-alpha-D-xylosylphospho-alpha-D-mannopyranosyl)-alpha-D-mannopyranose(1-). It is also related to or classified as xylose phosphate.
The molecule <smiles>[Ca++].O[C@H](C[C@H](O)\C=C\c1c(nc2ccccc2c1-c1ccc(F)cc1)C1CC1)CC([O-])=O.O[C@H](C[C@H](O)\C=C\c1c(nc2ccccc2c1-c1ccc(F)cc1)C1CC1)CC([O-])=O</smiles> is the calcium salt of pitavastatin. Used for treatment of hypercholesterolemia (elevated levels of cholesterol in the blood) on patients unable to sufficiently lower their cholesterol levels by diet and exercise. It has the role of antioxidant. It is also related to or classified as calcium salt, statin (synthetic).
The molecule <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A glycosylmannose consisting of two alpha-D-mannopyranose residues joined via a (1->3)-linkage. It is also related to or classified as glycosylmannose.
The molecule <smiles>[H][C@]12CN(C)C[C@]1([H])c1cc(Cl)ccc1Oc1ccccc21</smiles> is A 5-chloro-2-methyl-2,3,3a,12b-tetrahydrodibenzo[2,3:6,7]oxepino[4,5-c]pyrrole in which both of the stereocentres have S configuration. It is also related to or classified as 5-chloro-2-methyl-2,3,3a,12b-tetrahydrodibenzo[2,3:6,7]oxepino[4,5-c]pyrrole .
The molecule <smiles>C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1NC(C)=O</smiles> is A dTDP-sugar having 4-acetamido-4,6-dideoxy-D-galactose as the sugar portion. Its functional parent is dTDP-galactose. Its functional parent is 4-acetamido-4,6-dideoxy-D-galactose. It is a conjugate acid of dTDP-4-acetamido-4,6-dideoxy-D-galactose(2-). It is also related to or classified as dTDP-sugar .
The molecule <smiles>[H][C@@]12CN(C)C[C@@]1([H])c1cc(Cl)ccc1Oc1ccccc21</smiles> is A 5-chloro-2-methyl-2,3,3a,12b-tetrahydrodibenzo[2,3:6,7]oxepino[4,5-c]pyrrole in which both of the stereocentres have R configuration. It is also related to or classified as 5-chloro-2-methyl-2,3,3a,12b-tetrahydrodibenzo[2,3:6,7]oxepino[4,5-c]pyrrole .
The molecule <smiles>CCSSCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A beta-D-galactoside comprising phenyl beta-D-galactoside having a 15-(ethyldisulfanyl)pentadecanoyl group attached at the 6-position. It is also related to or classified as beta-D-galactoside . It is also related to or classified as organic disulfide . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>CN1CC2C(C1)c1cc(Cl)ccc1Oc1ccccc21</smiles> is an organic heterotetracyclic compound that is 2,3,3a,12b-tetrahydrodibenzo[2,3:6,7]oxepino[4,5-c]pyrrole bearing methyl and chloro substituents at positions 2 and 5 respectively. It is also related to or classified as organochlorine compound . It is also related to or classified as cyclic ether, organic heterotetracyclic compound, tertiary amino compound.
The molecule <smiles>CCSSCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](OC)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A beta-D-galactoside comprising methyl beta-D-galactoside having a 15-(ethyldisulfanyl)pentadecanoyl group attached at the 6-position. It is also related to or classified as beta-D-galactoside . It is also related to or classified as organic disulfide . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>NCC(=O)NCC(=O)NCCCC[C@H](N)C(O)=O</smiles> is an L-alpha-amino acid consisting of L-lysine, to the epsilon amino group of which is attached a glycylglycine dipeptide through an isopeptide bond. It is also related to or classified as non-proteinogenic L-alpha-amino acid.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC(=O)CCCCCCCCCCCCCCSSCC)[C@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C</smiles> is A cholesteryl 6-O-acyl-beta-D-galactoside having 15-(ethyldisulfanyl)pentadecanoyl as the 6-O-acyl group. It is also related to or classified as organic disulfide . It is also related to or classified as cholesteryl 6-O-acyl-beta-D-galactoside .
The molecule <smiles>[H][C@]12C[NH+](C)C[C@]1([H])c1cc(Cl)ccc1Oc1ccccc21</smiles> is an organic cation that is the conjugate acid of (S,S)-asenapine, obtained by protonation of the tertiary amino group. It is a conjugate acid of (S,S)-asenapine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C</smiles> is A cholesteryl 6-O-acyl-beta-D-galactoside having acetyl as the 6-O-acyl group. It is also related to or classified as cholesteryl 6-O-acyl-beta-D-galactoside .
The molecule <smiles>[H][C@@]12C[NH+](C)C[C@@]1([H])c1cc(Cl)ccc1Oc1ccccc21</smiles> is an organic cation that is the conjugate acid of (R,R)-asenapine, obtained by protonation of the tertiary amino group. It is a conjugate acid of (R,R)-asenapine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC(=O)CCCCC)[C@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C</smiles> is A cholesteryl 6-O-acyl-beta-D-galactoside having hexanoyl as the 6-O-acyl group. It is also related to or classified as cholesteryl 6-O-acyl-beta-D-galactoside . It is also related to or classified as hexanoate ester .
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC(=O)CCCCCCCCC)[C@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C</smiles> is A cholesteryl 6-O-acyl-beta-D-galactoside having decanoyl as the 6-O-acyl group. It is also related to or classified as cholesteryl 6-O-acyl-beta-D-galactoside . It is also related to or classified as decanoate ester .
The molecule <smiles>OC(=O)\C=C/C(O)=O.[H][C@]12CN(C)C[C@]1([H])c1cc(Cl)ccc1Oc1ccccc21</smiles> is A maleate salt obtained by combining equimolar amounts of (S,S)-asenapine and maleic acid. It is also related to or classified as maleate salt.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC(=O)CCCCCCCCCCCCCCC)[C@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C</smiles> is A cholesteryl 6-O-acyl-beta-D-galactoside having palmitoyl (hexadecanoyl) as the 6-O-acyl group. It is also related to or classified as cholesteryl 6-O-acyl-beta-D-galactoside .
The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CF</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of Co-A with the carboxylic acid group of fluoroacetic acid. Its functional parent is fluoroacetic acid. It is a conjugate acid of fluoroacetyl-CoA(4-). It is also related to or classified as haloacyl-CoA.
The molecule <smiles>OC(=O)\C=C/C(O)=O.[H][C@@]12CN(C)C[C@@]1([H])c1cc(Cl)ccc1Oc1ccccc21</smiles> is A maleate salt obtained by combining equimolar amounts of (R,R)-asenapine and maleic acid. It is also related to or classified as maleate salt.
The molecule <smiles>COC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of malonic acid monomethyl ester. Its functional parent is malonic acid. It is a conjugate acid of malonyl-CoA methyl ester(4-). It is also related to or classified as acyl-CoA . It is also related to or classified as methyl ester .
The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C(\S)=C\CC(O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (2Z)-2-sulfanylpent-2-enedioic acid. It is a conjugate acid of (2Z)-4-carboxylato-2-sulfanylbut-2-enoyl-CoA(5-). It is also related to or classified as acyl-CoA .
The molecule <smiles>CC1(C)N[C@@H](C(O)=O)C(C)(C)S1</smiles> is A thiazolidinemonocarboxylic acid having the carboxy group at the 4-position and four additional methyl substituents at positions 2, 2, 5 and 5. It has the role of allergen. It is also related to or classified as thiazolidinemonocarboxylic acid.