mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>OC[C@@H](Cc1ccc2OCOc2c1)[C@@H](CO)Cc1ccc2OCOc2c1</smiles> is Dihydrocubebin, rel-. It has the role of metabolite. It is also related to or classified as lignan .
The molecule <smiles>N1C=C(C(NC1=O)=O)CNCCCCN</smiles> is an N-substituted putrescine that is thymine in which a hydrogen of the methyl group has been replaced by one of the amino groups of putrescine. It replaces about half of the thymine residues in the DNA of bacetriophage phiW-14. Its functional parent is thymine.  It is also related to or classified as pyrimidine nucleobase . It is also related to or classified as N-substituted putrescine, pyrimidone, secondary amino compound, tertiary amino compound.
The molecule <smiles>OC(=O)c1cc(=O)[nH]c2ccccc12</smiles> is 2-oxo-1,2-dihydroquinoline-4-carboxylic acid. It is a conjugate acid of 2-oxo-1,2-dihydroquinoline-4-carboxylate. It is also related to or classified as quinolinemonocarboxylic acid.
The molecule <smiles>CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C3C[C@H]4C=CO[C@H]4O3)[C@H]1[C@H](O)[C@@H](O)C(O)C25CO5</smiles> is derivative of Areptin B present in adults of Athalia rosae. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H]1CC2=C(O1)C3=C(C(=CC=C3)O)C(=O)C2=O</smiles> is a naphthofuran that is 2,3-dihydronaphtho[1,2-b]furan-4,5-dione substitutd by a hydroxy group at position 6 and a methyl group at position 2. It is isolated from Norcardia sp.TC-A0248 and acts as a protein tyrosine phosphatase inhibitor. It has a role as a metabolite, an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor, an antifungal agent and an antimicrobial agent. It is a naphthofuran, a member of phenols and a member of orthoquinones.
The molecule <smiles>O[C@@H]([C@H]1COC(=O)[C@@H]1Cc1ccc2OCOc2c1)c1ccc2OCOc2c1</smiles> is A lignan isolated from the leaves Piper sanguineispicum. It has the role of plant metabolite. It is also related to or classified as lignan . It is also related to or classified as gamma-lactone . It is also related to or classified as benzodioxoles.
The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C=CC=CCC=CCC=CCC=CCC</smiles> is (2E,4Z,7Z,10Z,13Z)-hexadecapentaenoyl-CoA(4-). It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) . It is also related to or classified as (2E,4Z)-dienoyl-CoA(4-) .
The molecule <smiles>C1=CN=CC=C1N</smiles> is an aromatic amine that is pyridine bearing a single amino substituent at position 4. An orphan drug in the US, it is used to improve walking in adults with multiple sclerosis. It has a role as an avicide, a potassium channel blocker and an orphan drug. It is an aromatic amine and an aminopyridine.
The molecule <smiles>CCCCCCCCC(O)CCCCC</smiles> is A secondary fatty alcohol that is tetradecane substituted by a hydroxy group at position 6. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as tetradecanol.
The molecule <smiles>CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\\C)/CCC(=O)[O-])O.[Na+]</smiles> is an organic sodium salt that is the sodium salt of mycophenolic acid. An immunosuppressant, it is widely used to prevent tissue rejection following organ transplants and for the treatment of certain autoimmune diseases. It has a role as an EC 1.1.1.205 (IMP dehydrogenase) inhibitor and an immunosuppressive agent. It contains a mycophenolate.
The molecule <smiles>CC(=O)O[C@@H]([C@@H]1[C@H](COC1=O)C(=O)c1ccc2OCOc2c1)c1ccc2OCOc2c1</smiles> is A lignan isolated from the leaves of  Piper sanguineispicum. It has the role of plant metabolite. It is also related to or classified as lignan . It is also related to or classified as gamma-lactone . It is also related to or classified as benzodioxoles.
The molecule <smiles>[C@@H]1(N2C=3C(=C(N=CN3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)[C@@H](CCC(=O)[O-])O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A 2-hydroxyglutaryl-CoA(5-) that results from the removal of all five protons from the phosphate and carboxylic acid groups of (R)-2-hydroxyglutaryl-CoA; major species at pH 7.3. It is also related to or classified as 2-hydroxyglutaryl-CoA(5-) .
The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC=CCCC=CCC=CCC=CCC</smiles> is (3E,7Z,10Z,13Z)-hexadecatetraenoyl-CoA(4-). It is also related to or classified as trans-3-enoyl-CoA(4-) . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) .
The molecule <smiles>C1=CC=C(C(=C1)[O-])[O-]</smiles> is a phenolate anion that is the conjugate base of catecholate(1-). It has a role as a plant metabolite. It is a conjugate base of a catecholate(1-).
The molecule <smiles>CCCCCCCCCC(O)CCCC</smiles> is A secondary fatty alcohol that is tetradecane substituted by a hydroxy group at position 5. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as tetradecanol.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC/C=C/C(=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 unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-hexacosenoic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a very long-chain fatty acyl-CoA, a trans-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a trans-2-hexacosenoic acid. It is a conjugate acid of a trans-2-hexacosenoyl-CoA(4-).
The molecule <smiles>COc1ccc(cc1OC)[C@@H](OC(C)=O)[C@H]1COC(=O)[C@@H]1C(=O)c1ccc2OCOc2c1</smiles> is A  lignan isolated from the leaves of Piper sanguineispicum. It has the role of plant metabolite. It is also related to or classified as lignan . It is also related to or classified as gamma-lactone . It is also related to or classified as benzodioxoles.
The molecule <smiles>[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H]([C@@H](C[C@@]21[H])C#N)C(C)=O</smiles> is pregnenolone 16alpha-carbonitrile. Its functional parent is pregnenolone. It is also related to or classified as aliphatic nitrile .
The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@H]4CO[C@H]([C@H]4C(C)C)[C@@]([H])(N(C)C1)[C@@]23C</smiles> is dendrobane. It is also related to or classified as sesquiterpene alkaloid, terpene alkaloid fundamental parent.
The molecule <smiles>CCCCCCCCCCC(O)CCC</smiles> is A secondary fatty alcohol that is tetradecane substituted by a hydroxy group at position 4. It has the role of plant metabolite. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as tetradecanol.
The molecule <smiles>C#CC1(CCCCC1)OC(=O)N</smiles> is a carbamate ester that is the 1-vinylcyclohexyl ester of carbamic acid. A short-acting sedative-hypnotic, it was formerly used to treat insomnia. It has a role as a sedative. It is a carbamate ester and a terminal acetylenic compound.
The molecule <smiles>O[C@@H]([C@@H]1COC(=O)[C@@H]1C(=O)c1ccc2OCOc2c1)c1ccc2OCOc2c1</smiles> is A lignan isolated from the leaves of Piper sanguineispicum. It has the role of plant metabolite. It is also related to or classified as lignan . It is also related to or classified as gamma-lactone . It is also related to or classified as benzodioxoles.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O</smiles> is a fatty acyl-AMP(1-) obtained by deprotonation of the phosphate OH group of tetradecanoyl-AMP; major species at pH 7.3. It is a saturated fatty acyl-AMP(1-) and a long-chain fatty acyl-AMP(1-). It is a conjugate base of a tetradecanoyl-AMP.
The molecule <smiles>CCCCCCCCCCCC(O)CC</smiles> is A secondary fatty alcohol that is tetradecane substituted by a hydroxy group at position 3. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as tetradecanol.
The molecule <smiles>C1=CC2=C(C=C1O)OC(=O)C(=C2O)C3=C(C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> is a beta-D-glucoside in which a beta-D-glucopyranosyl residue is attached at position 4' of asphodelin A via a glycosidic linkage. It is isolated from the roots of Asphodelus microcarpus and exhibits antimicrobial activity against bacteria like Staphylococcus aureus, Escherichia coli and Pseudomonas aeruginosa and fungal microorganisms like Candida albicans and Botrytis cinerea. It has a role as a metabolite, an antibacterial agent and an antifungal agent. It is a beta-D-glucoside, a hydroxycoumarin and a polyphenol. It derives from an asphodelin A.
The molecule <smiles>O[C@@H]([C@H]1COC(=O)[C@@H]1C(=O)c1ccc2OCOc2c1)c1ccc2OCOc2c1</smiles> is A lignan isolated from the leaves of Piper sanguineispicum. It has the role of plant metabolite. It is also related to or classified as lignan . It is also related to or classified as gamma-lactone . It is also related to or classified as benzodioxoles.
The molecule <smiles>[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O</smiles> is isosorbide mononitrate. It has the role of vasodilator agent. It has the role of nitric oxide donor. It is also related to or classified as nitrate ester, glucitol derivative.
The molecule <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(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]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C([O-])=O)C([O-])=O</smiles> is A trianionic form of UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysine having anionic carboxylic acid and diphosphate groups and a protonated primary amino group (at the side-chain of the lysine residue; major species at pH7.3. It is also related to or classified as dicarboxylic acid anion, nucleotide-sugar oxoanion.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)O)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 2-hydroxy-17beta-estradiol having a single beta-D-glucuronic acid residue attached at position 3. It is a steroid glucosiduronic acid, a beta-D-glucosiduronic acid, a 17beta-hydroxy steroid and a 2-hydroxy steroid. It derives from a 2-hydroxy-17beta-estradiol. It is a conjugate acid of a 2-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide)(1-).
The molecule <smiles>C1=CC(=CC=C1C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N</smiles> is pteropterin is a crystalline conjugate of folic acid, having general properties of a polypeptide. Pteropterin differs from folic acid in that it consists of three molecules of glutamic acid instead of one. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1=C(N=CC(=O)N1)O</smiles> is a pyrazine substituted by a hydroxy group at positions 2 and 5. It is a member of pyrazines and a diol.
The molecule <smiles>CCCCCCC[C@H](C)OC(=O)\C=C\c1ccc(O)c(O)c1</smiles> is an alkyl caffeate ester obtained by the formal condensation of trans-caffeic acid with  nonan-2-ol.  Isolated from the leaves of Piper sanguineispicum, it has been shown to exhibit antileishmanial activity. It has the role of antileishmanial agent. It has the role of plant metabolite. Its functional parent is nonan-2-ol. It is also related to or classified as alkyl caffeate ester .
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O)NC(=O)C</smiles> is a nucleotide-sugar oxoanion that is the conjugate base of UDP-N,N'-diacetylbacillosamine, having an anionic diphosphate function; major microspecies present at pH 7.3. It is a conjugate base of an UDP-N,N'-diacetylbacillosamine.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(/C=C/CCCCCCCCC)O</smiles> is this compound belongs to the class of organic compounds known as phosphoethanolamines. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O)NC(=O)C)NC(=O)C)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)NC(=O)C)O</smiles> is a linear tetrasaccharide derivative consisting of beta-D-glucose, N-acetyl-alpha-D-fucosamine, N-acetyl-alpha-L-quinovosamine and N-acetyl-beta-D-glucosamine residues linked sequentially (1->6), (1->3) and (1->3). It forms an important epitope of the Proteus vulgaris O-specific polysaccharide. It has a role as an epitope.
The molecule <smiles>CCCCC[C@H](C)OC(=O)\C=C\c1ccc(O)c(O)c1</smiles> is an alkyl caffeate ester obtained by the formal condensation of trans-caffeic acid with heptan-2-ol. It has been isolated from the leaves of Piper sanguineispicum. It has the role of plant metabolite. It is also related to or classified as alkyl caffeate ester .
The molecule <smiles>[H][C@@]12CC[C@H](C)CN1C[C@@]1([H])[C@]3(O)C[C@]45O[C@]6(O)[C@H](O)CC[C@@]4(C)[C@]6([H])CC[C@@]5([H])[C@]3(O)C[C@H](O)[C@]1(O)[C@]2(C)O</smiles> is A steroid consisting of cevane having an oxygen bridge between positions 4 and 9 and carrying seven additional hydroxy substituents. It has the role of insecticide. It is also related to or classified as steroid .
The molecule <smiles>C(C[C@@H](C#N)O)CCCCCC</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Hevea brasiliensis (https://doi.org/doi:10.1016/s0040-4039(00)74084-6). It is also related to or classified as cyanohydrin .
The molecule <smiles>C#CC[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy group to the amino group of L-propargylglycine. The major species at pH 7.3. It has a role as an antimicrobial agent. It is a tautomer of a L-propargylglycine.
The molecule <smiles>CCC[C@H](C)OC(=O)\C=C\c1ccc(O)c(O)c1</smiles> is an alkyl caffeate ester obtained by the formal condensation of trans-caffeic acid with  2-pentanol. Isolated from the leaves of Piper sanguineispicum, it has been shown to exhibit antileishmanial activity. It has the role of antileishmanial agent. It has the role of plant metabolite. Its functional parent is pentan-2-ol. It is also related to or classified as alkyl caffeate ester .
The molecule <smiles>C[N+](C)(C)c1ccc(cc1)[N+]#N</smiles> is an aromatic diazonium ion consiting of a benzene core with diazonium and trimethylammonium groups para to one another. It is also related to or classified as quaternary ammonium ion . It is also related to or classified as aromatic diazonium ion.
The molecule <smiles>[H][C@@]12C[C@H](CC)[C@H](CC)CN1CC[C@@]21CNc2ccccc12</smiles> is corynoxan. It is also related to or classified as indole alkaloid fundamental parent, indole alkaloid.
The molecule <smiles>Cl[Os--](Cl)(Cl)(Cl)(Cl)#N</smiles> is pentachloro(nitrido)osmate(2-). It is also related to or classified as osmium coordination entity, chlorometallate anion.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C(=O)C=O</smiles> is a member of the class of indoles that is glyoxal in which one of the hydrogens has been replaced by an indol-3-yl group. It is a member of indoles, a 2-oxo aldehyde and an aromatic ketone. It derives from a glyoxal.
The molecule <smiles>C(C[C@@H](C#N)O)CCC</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Hevea brasiliensis (https://doi.org/doi:10.1016/s0040-4039(00)74084-6). It is also related to or classified as cyanohydrin .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@H](OC([C@@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)CO)O)CO)O)O</smiles> is an amino trisaccharide that is D-galactopyranose in which the hydroxy groups at positions 2 and 3 have been converted into the corresponding alpha-D-glucopyranosyl and 2-acetamido-2-deoxy-alpha-D-glucopyranosyl derivatives, respectively. It is an amino trisaccharide and a member of acetamides.
The molecule <smiles>[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O</smiles> is isosorbide dinitrate. It has the role of vasodilator agent. It has the role of nitric oxide donor. It is also related to or classified as nitrate ester, glucitol derivative.
The molecule <smiles>O([C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)C(C)C</smiles> is 1-O-isopropyl-beta-D-glucopyranoside. It has the role of metabolite. It is also related to or classified as glycoside .
The molecule <smiles>CCC(C)CCO</smiles> is a primary alcohol that is pentanol substituted by a methyl group at position 3. It has a role as a plant metabolite.
The molecule <smiles>CC1=CC=C(C=C1)N2C(=O)C3=CC=CC4=C3C(=CC(=C4N)S(=O)(=O)O)C2=O</smiles> is a member of the class of benzoisoquinolines that is 1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5-sulfonic acid substituted by 4-tolyl and amino groups at positions 2 and 6 respectively. The monosodium salt is the biological stain 'lissamine flavine FF'. It is a benzoisoquinoline, an arenesulfonic acid, an aromatic amine and a dicarboximide. It is a conjugate acid of a lissamine flavine FF(1-).
The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CCCC=CCC=CCCCCC</smiles> is (5Z,8Z)-tetradecadienoyl-CoA(4-). It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain 3-substituted propanoyl-CoA(4-) .
The molecule <smiles>C(CNC(=O)CC)(=O)[O-]</smiles> is A monocarboxylic acid anion that is the conjugate base of propionylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C(C[C@@H](C#N)O)C</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Hevea brasiliensis (https://doi.org/doi:10.1016/s0040-4039(00)74084-6). It is also related to or classified as cyanohydrin .
The molecule <smiles>C1=CC(=CC=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)O)O</smiles> is a glycosyloxyflavone that is kaempferol attached to a beta-D-galactopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a metabolite. It is a beta-D-galactoside, a monosaccharide derivative, a trihydroxyflavone, a glycosyloxyflavone and a member of flavonols. It derives from a kaempferol.
The molecule <smiles>C[C@H]1CC[C@@H]([C@H](O)C1)C(C)=C</smiles> is neo-isopulegol, rel-. It has the role of metabolite. It is also related to or classified as p-menthane monoterpenoid.
The molecule <smiles>CCN(CC)c1ccc2c(-c3cc(ccc3C(O)=O)N=C=S)c3ccc(cc3oc2c1)=[N+](CC)CC</smiles> is the 6-isomer of rhodamine B isothiocyanate. It has the role of fluorochrome. It is also related to or classified as rhodamine B isothiocyanate.
The molecule <smiles>COCc1c(nc(C(C)C)c(\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)c1-c1ccc(F)cc1)C(C)C</smiles> is (3R,5S)-3,5-dihydroxyhept-6-enoic acid in which the (7E)-hydrogen is substituted by a 4-(4-fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)pyridin-3-yl group. Formerly used (as its sodium salt) to lower cholesterol and prevent cardiovascular disease, it was withdrawn from the market worldwide in 2001 following reports of a severe form of muscle toxicity. It is a conjugate acid of cerivastatin(1-). It is also related to or classified as pyridines, dihydroxy monocarboxylic acid, statin (synthetic).
The molecule <smiles>[K+].[K+].Cl[Os--](Cl)(Cl)(Cl)(Cl)#N</smiles> is potassium pentachloro(nitrido)osmate(2-). It is also related to or classified as potassium salt, chlorometallate salt.
The molecule <smiles>C1=CC(=CC=C1C2=C3C=CC4=C(C=CN=C4C3=NC=C2)C5=CC=C(C=C5)S(=O)(=O)O)S(=O)(=O)O</smiles> is a member of the class of phenanthrolines that is 4,7-diphenyl-1,10-phenanthroline carrying two additional sulfo substituents at positions 4' and 4'' It has a role as an iron chelator. It is a member of phenanthrolines and an arenesulfonic acid. It derives from a hydride of a 4,7-diphenyl-1,10-phenanthroline.
The molecule <smiles>C=1(C=COC1)[C@H](O)C#N</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Manihot esculenta (https://doi.org/doi:10.1002/anie.199604371). It is also related to or classified as cyanohydrin .
The molecule <smiles>CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CSC3=CC=NC=C3)SC1)C(=O)[O-]</smiles> is the anion of cephapirin obtained by removal of a proton form the carboxylic acid group. It is a conjugate base of a cephapirin.
The molecule <smiles>C[C@@H]1CC[C@H]([C@H](O)C1)C(C)=C</smiles> is isopulegol. It has the role of metabolite. It is also related to or classified as p-menthane monoterpenoid.
The molecule <smiles>[Cl-].CCN(CC)c1ccc2c(-c3ccc(cc3C(O)=O)N=C=S)c3ccc(cc3oc2c1)=[N+](CC)CC</smiles> is the 5-isomer of rhodamine B isothiocyanate. It has the role of fluorochrome. It is also related to or classified as rhodamine B isothiocyanate.
The molecule <smiles>[NH2-]</smiles> is a nitrogen hydride and a monovalent inorganic anion. It is a conjugate base of an ammonia. It is a conjugate acid of a hydridonitrate(2-).
The molecule <smiles>C1=C2OCOC2=CC(=C1)[C@H](O)C#N</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Manihot esculenta (https://doi.org/doi:10.1002/anie.199604371). It is also related to or classified as cyanohydrin .
The molecule <smiles>CC/C=C/CC/C=C/C=C/CCCCCCCC(=O)O</smiles> is any octadecatrienoic acid with three double bonds at positions 9, 11 and 15. It is a conjugate acid of a 9,11,15-octadecatrienoate.
The molecule <smiles>CC(CCOC(C)=O)CCC=C(C)C</smiles> is A monoterpenoid that is the acetate ester of citronellol. It has been isolated from Citrus hystrix. It has the role of plant metabolite. Its functional parent is citronellol.  It is also related to or classified as acetate ester . It is also related to or classified as monoterpenoid.
The molecule <smiles>COCC(=O)N([C@H](C)C(=O)OC)c1c(C)cccc1C</smiles> is A methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)alaninate that is the more active R-enantiomer of metalaxyl. A systemic fungicide, it is active against phytopathogens of the order Peronosporales and is used to conrtrol Pythium in a number of vegetable crops. It has the role of agrochemical. Its functional parent is D-alanine. It is also related to or classified as methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)alaninate . It is also related to or classified as D-alanine derivative, acylamino acid fungicide, anilide fungicide.
The molecule <smiles>CC1CCC2C(C1)C2(C)C</smiles> is A carbobicyclic compound that is bicyclo[4.1.0]heptane substituted by methyl groups at positions 3, 7 and 7. It is also related to or classified as monoterpene . It is also related to or classified as terpenoid fundamental parent, carbobicyclic compound.
The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C=CCCCC=CCC=CCCCCC</smiles> is (2E,7Z,10Z)-hexadecatrienoyl-CoA(4-). It is also related to or classified as 2,3-trans-enoyl CoA(4-) . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) .
The molecule <smiles>C1[C@@H](CN=C1C(=O)O)O</smiles> is a 4-hydroxy-1-pyrroline-2-carboxylic acid in which the 4-hydroxy group has S-configuration. It is a conjugate acid of a (S)-4-hydroxy-1-pyrroline-2-carboxylate.
The molecule <smiles>C1([C@@H](C#N)O)CCCCC1</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Manihot esculenta (https://doi.org/doi:10.1002/anie.199604371). It is also related to or classified as cyanohydrin .
The molecule <smiles>COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC)O</smiles> is an anthocyanidin cation consisting of benzopyrylium with hydroxy substituents at positions 3 and 7, a methoxy group at position 5 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 2 respectively. It has a role as a plant metabolite.
The molecule <smiles>[H][C@]12C[C@H](CC[C@]1(C)CCC[C@]2(C)O)C(C)(C)O</smiles> is (+)-4-epi-cryptomeridiol. It has the role of metabolite. It is also related to or classified as eudesmane sesquiterpenoid.