mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A  purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate substituted on N-6 by geminal methyl groups. Its functional parent is adenosine 5'-monophosphate. It is also related to or classified as purine ribonucleoside 5'-monophosphate.
The molecule <smiles>O1[C@]([C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1CO)(C3=C(O)C4=C(OC(=CC4=O)C5=CC=C(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C=C5)C=C3O)[H]</smiles> is Vaccarin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>NCC(=O)N1[C@H](C(=O)O)C[C@H](C1)O</smiles> is Gly-Hyp. Its functional parent is glycine. Its functional parent is trans-4-hydroxy-L-proline. It is also related to or classified as dipeptide .
The molecule <smiles>C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)C[NH2+][C@H](C([O-])=O)C(C)C</smiles> is major species at pH 7.3. It is also related to or classified as amino-acid betaine.
The molecule <smiles>C1(=C(C=C(C=C1OC)CC[NH+](C)C)OC)O</smiles> is major microspecies at pH 7.3. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)OC1[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[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[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)NC(=O)C)O)NC(=O)C</smiles> is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man9GlcNAc2Glc branched dodecasaccharide alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a conjugate acid of an alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-).
The molecule <smiles>C(=O)([C@@H](N)CC(C)C)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)CCCCN</smiles> is Leu-Lys-Asp. Its functional parent is L-leucine. Its functional parent is L-aspartic acid. Its functional parent is L-lysine. It is also related to or classified as tripeptide .
The molecule <smiles>[H]C([H])(C=O)[C@]([H])(N)[C@]([H])(O)[C@]([H])(C)O</smiles> is daunosamine. It is also related to or classified as hexosamine . It is also related to or classified as trideoxyhexose derivative.
The molecule <smiles>C1C[C@@H](C([C@]2([C@]1([C@@]3([C@@]([C@@H](C2)O)([C@@]45[C@@](CC3)([C@@](CC4)([C@@H]6C[C@@H](OC6O)[C@H]7C(C)(C)O7)[H])C5)C)[H])C)[H])(C)C)O</smiles> is protoglabretal.  It is also related to or classified as epoxide . It is also related to or classified as tetracyclic triterpenoid, organic heteroheptacyclic compound.
The molecule <smiles>C/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)/C(C)(C)/C=C/C(=O)O</smiles> is a multi-methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3,4,4-trimethylhepta-2,5-dienoic acid. It is an unsaturated fatty acyl-CoA and a multi-methyl-branched fatty acyl-CoA. It derives from a coenzyme A.
The molecule <smiles>CN1CN([C@@H]2O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of 7-methyl-7,8-dihydroguanosine-5'-diphosphate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C(=O)([C@@H](N)CC(C)C)NCC(=O)N[C@H](C(=O)O)CO</smiles> is Leu-Gly-Ser. Its functional parent is glycine. Its functional parent is L-leucine. Its functional parent is L-serine. It is also related to or classified as tripeptide .
The molecule <smiles>[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@](C)(CCC[C@@]21C)C([O-])=O</smiles> is A dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A12. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as gibberellin carboxylic acid anion.
The molecule <smiles>[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])C[C@H]2OC(CCC)O[C@@]12C(=O)CO</smiles> is A glucocorticoid steroid having a highly oxygenated pregna-1,4-diene structure. It is used mainly in the treatment of asthma and non-infectious rhinitis and for treatment and prevention of nasal polyposis. It has the role of anti-inflammatory drug. It has the role of bronchodilator agent. It has the role of drug allergen. It is also related to or classified as primary alpha-hydroxy ketone .   It is also related to or classified as 11beta-hydroxy steroid .   It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as glucocorticoid, 21-hydroxy steroid, 20-oxo steroid, cyclic acetal.
The molecule <smiles>C[C@@H]1[C@@H](C[C@@H]2[C@]13CC(C[C@H]3C=C2C(=O)O)(C)C)O</smiles> is a tricyclic sesquiterpenoid that is pentalenene in which the 13-methyl group is oxidsed to the carboxylic acid and a hydroxy substituent is located at position 11. It has a role as a metabolite. It is a sesquiterpenoid, a carbotricyclic compound and a 5-hydroxy monocarboxylic acid. It derives from a pentalenene. It is a conjugate acid of a 1-deoxy-11beta-hydroxypentalenate.
The molecule <smiles>C=1C=C(C=C(C1)NC(=O)NC2CC(OC=3C2=CC(=CC3)NC(OC(C)(C)C)=O)(C)C)C#N</smiles> is A member of the class of chromanes that acts as an inhibitor of histone deacetylase class III and exhibits anti-cancer properties. It has the role of antineoplastic agent. It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor.  It is also related to or classified as nitrile . It is also related to or classified as phenylureas, carbamate ester, chromanes.
The molecule <smiles>C1C[C@@H](C([C@]2([C@]1([C@@]3([C@@]([C@@H](C2)O)(C=4[C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](O[C@H]5OC(C)=O)[C@H]6C(C)(C)O6)[H])C)C)[H])C)[H])(C)C)O</smiles> is 21-O-acetyl-isomeliandiol.  It is also related to or classified as epoxide . It is also related to or classified as acetate ester . It is also related to or classified as tetracyclic triterpenoid, organic heterohexacyclic compound.
The molecule <smiles>[C-]#N.[C-]#[O+].[C-]#[O+].[Fe]</smiles> is an iron coordination entity consisting of two carbonyl and one cyano group coordinated to a central iron atom. The product of HydG, which is then passed onto HydE and HydF to form the H-cluster of the [FeFe]-hydrogenase enzymes. It is a metal carbonyl and an iron coordination entity.
The molecule <smiles>C1=CC(=CC=C1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O</smiles> is a beta-D-glucosiduronic acid having a 4-nitrophenyl substituent at the anomeric position. It has a role as a chromogenic compound. It is a beta-D-glucosiduronic acid and a C-nitro compound. It derives from a 4-nitrophenol.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)CO)[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C</smiles> is Isorhamnetin-3-O-nehesperidine. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C/C=C(/[C@@H]([C@@H](/C=C(/C=C/C/C(=C/CC=1C(=C(C(=C(N1)OC)OC)O)C)/C)\C)C)O)\C</smiles> is A member of the class of monohydroxypyridines that acts as an irreversible mitochondrial Complex I inhibitor that strongly associates with ubiquinone binding sites in both mitochondrial and bacterial forms of NADH:ubiquinone oxidoreductase. It has the role of mitochondrial respiratory-chain inhibitor. It has the role of antimicrobial agent. It has the role of EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor. It has the role of bacterial metabolite. It is also related to or classified as secondary allylic alcohol . It is also related to or classified as methylpyridines, aromatic ether, monohydroxypyridine.
The molecule <smiles>COC(=O)CC(=O)C([O-])=O</smiles> is conjugate base of oxaloacetic acid 4-methyl ester; major species at pH 7.3. It is also related to or classified as 2-oxo monocarboxylic acid anion .
The molecule <smiles>CCCCCCCCCCCCCCCCCCN\\1C2=CC=CC=C2O/C1=C\\C=C\\C3=[N+](C4=CC=CC=C4O3)CCCCCCCCCCCCCCCCCC.[O-]Cl(=O)(=O)=O</smiles> is a member of 1,3-benzoxazoles, an organic perchlorate salt and a Cy3 dye. It has a role as a fluorochrome. It contains a diOC18(3)(1+).
The molecule <smiles>C(=O)([C@@H](N)CCC(O)=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(N[C@H](C(=O)O)CCCNC(=N)N)=O)CC1=CNC2=C1C=CC=C2</smiles> is A tetrapeptide composed of L-glutamic acid, L-tryptophan, L-aspartic acid, and L-arginine joined in sequence by peptide linkages. Its functional parent is L-glutamic acid. Its functional parent is L-arginine. Its functional parent is L-tryptophan. Its functional parent is L-aspartic acid. It is also related to or classified as tetrapeptide .
The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC)C=C(CC3C(CC4=CC(OC)=C(O)C=C4)C(OC3)=O)C=C2)CO)C5OCC(O)(C5O)CO</smiles> is (-)-Matairesinol 4'-[apiosyl-(1->2)-glucoside]. It is also related to or classified as glycoside . It is also related to or classified as lignan .
The molecule <smiles>C(=C/C(=O)O)\\C=C\\C(=O)O</smiles> is a hexadienedioic acid with unsaturation at positions 2 and 4. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 5-carboxypenta-2,4-dienoate.
The molecule <smiles>O1C(C(C(C1)CC2=CC(OC)=C(O)C=C2)CO)C3=CC(OC)=C(OC4OC(C(O)C(O)C4O)CO)C=C3</smiles> is Lariciresinol 4-o-glucoside. It is also related to or classified as glycoside . It is also related to or classified as lignan .
The molecule <smiles>C(=O)([C@@H](N)CS)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC=1NC=NC1)CC=2C=CC=CC2)CCSC</smiles> is Cys-Met-Phe-His. Its functional parent is L-histidine. Its functional parent is L-methionine. Its functional parent is L-phenylalanine. Its functional parent is L-cysteine. It is also related to or classified as tetrapeptide .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acyl-L-carnitine in which the acyl group is specified as palmitoyl (hexadecanoyl). It has the role of EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is hexadecanoic acid. It is also related to or classified as saturated fatty acyl-L-carnitine . It is also related to or classified as long-chain fatty acyl-L-carnitine . It is also related to or classified as O-palmitoylcarnitine .
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C=C\\C(C/C=C\\CCCC(=O)[O-])OO</smiles> is an icosanoid anion that is the conjugate base of (5Z,9E,11Z,14Z,17Z)-8-hydroperoxyicosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3 It is a long-chain fatty acid anion and a hydroperoxyicosapentaenoate. It derives from an all-cis-5,8,11,14,17-icosapentaenoate. It is a conjugate base of a (5Z,9E,11Z,14Z,17Z)-8-hydroperoxyicosapentaenoic acid.
The molecule <smiles>C\C(\C=N\NC(N)=N)=N/NC(N)=N</smiles> is A hydrazone obtained by formal condensation of the two carbonyl groups of methylglyoxal with the primary amino groups of two molecules of aminoguanidine. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of EC 4.1.1.50 (adenosylmethionine decarboxylase) inhibitor. Its functional parent is methylglyoxal. Its functional parent is aminoguanidine.  It is also related to or classified as hydrazone . It is also related to or classified as guanidines.
The molecule <smiles>[C@]([C@@](/C=C/CCCCCCCCCCC)(O)[H])(NC(=O)CCCCCCCCCCCCCCCC)([H])CO</smiles> is Cer(d16:1/17:0). Its functional parent is heptadecanoic acid. It is also related to or classified as Cer(d33:1) .
The molecule <smiles>CN1CN([C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12</smiles> is A purine ribonucleoside 5'-diphosphate having 7-methyl-7,8-dihydroguanine as the nucleobase. It is a conjugate acid of 7-methyl-7,8-dihydroguanosine-5'-diphosphate(3-). It is also related to or classified as purine ribonucleoside 5'-diphosphate.
The molecule <smiles>COc1c(oc2cc([O-])cc(O)c2c1=O)-c1ccc(O)c(O)c1</smiles> is the conjugate base of 3',4',5,7-tetrahydroxy-3-methoxyflavone arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>CC1=C2C=CC=C(C2=C(C3=C1C[C@H]4[C@@H](C(=O)C(=C([C@]4(C3=O)O)[O-])C(=O)N)[NH3+])O)O</smiles> is a zwtterion obtained by transfer of a proton from the 2-hydroxy to the primary amino group of 4-amino-4-de(dimethylamino)anhydrotetracycline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a 4-amino-4-de(dimethylamino)anhydrotetracycline.
The molecule <smiles>C(=O)([C@@H](N)CC(=O)N)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)[C@H](O)C)CCSC</smiles> is Asn-Met-Thr-Thr. Its functional parent is L-methionine. Its functional parent is L-threonine. Its functional parent is L-asparagine. It is also related to or classified as tetrapeptide .
The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(=C2)C(O)=CC(=O)C3)C4=CC(O)=C(O)C=C4)COC(=[OH+])/C=C/C5=CC(O)=C(O)C=C5)C6OC(C(O)C(O)C6O)CO</smiles> is [3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene][(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl]oxidanium. It is also related to or classified as glycoside . It is also related to or classified as flavonoid .
The molecule <smiles>C(CCCCCCCC[C@@H](CCCCCCCC)O)(O)=O</smiles> is A hydroxy fatty acid that is octadecanoic acid (stearic acid) in which the pro-R hydrogen has been replaced by a hydroxy group. It is a conjugate acid of (R)-10-hydroxyoctadecanoate. It is also related to or classified as hydroxyoctadecanoic acid.
The molecule <smiles>C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)C[NH2+][C@H](C([O-])=O)CC(C)C</smiles> is major species at pH 7.3. It is also related to or classified as amino-acid betaine.
The molecule <smiles>C[C@H]1C[C@@]12C(=O)OC[C@H](C(=O)N[C@H](C(=O)N([C@H]3[C@@H](SC[C@@H](C(=O)N2C)N(C(=O)[C@@H](NC(=O)[C@@H](COC(=O)[C@@]4(C[C@@H]4C)N(C3=O)C)NC(=O)C5=NC6=CC=CC=C6C=C5O)C)C)SC(C)C)C)C)NC(=O)C7=NC8=CC=CC=C8C=C7O</smiles> is a cyclodepsipeptide antibiotic that is isolated from Streptomyces sp. SNA15896 and also exhibits antitumour activity. It has a role as a bacterial metabolite. It is a peptide antibiotic, a hydroxyquinoline, a heterodetic cyclic peptide, a dithioacetal and a cyclodepsipeptide.
The molecule <smiles>C(=O)([C@@H](N)CC(=O)N)N[C@H](C(=O)N[C@@H](CCC(=O)N)C(N1[C@H](C(=O)O)CCC1)=O)CCSC</smiles> is Asn-Met-Gln-Pro. Its functional parent is L-methionine. Its functional parent is L-asparagine. Its functional parent is L-proline. Its functional parent is L-glutamine. It is also related to or classified as tetrapeptide .
The molecule <smiles>C(CN1C(NC(C1CCCCCCC(O)=O)=O)=O)C(C2CCCCC2)O</smiles> is A imidazolidine-2,4-dione that is 7-(2,5-dioxoimidazolidin-4-yl)heptanoic acid in which the imidazoline ring as substituted at position 3 by a 3-(3-cyclohexyl-3-hydroxypropyl) group.   It is also related to or classified as secondary alcohol . It is also related to or classified as imidazolidine-2,4-dione, monocarboxylic acid.
The molecule <smiles>C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C([NH3+])COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1O</smiles> is conjugate acid of 7''-O-phosphohygromycin B arising from protonation of the three amino groups and deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate acid of 7''-O-phosphohygromycin B. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C[C@@H]([C@H](C)O)[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion resulting from a transfer of a proton from the carboxy to the amino group of (4S)-4-hydroxy-L-isoleucine; major species at pH 7.3. It has a role as a plant metabolite. It is a tautomer of a (4S)-4-hydroxy-L-isoleucine.
The molecule <smiles>[NH3+][C@@H](CCCNC(=[NH2+])NC(CC([O-])=O)C([O-])=O)C([O-])=O</smiles> is conjugate base of (N(omega)-L-arginino)succinic acid. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as tricarboxylic acid anion.
The molecule <smiles>C(=O)([C@@H](N)CCCNC(=N)N)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)[C@H](O)C)[C@H](O)C</smiles> is Arg-Thr-Thr-Asp. Its functional parent is L-arginine. Its functional parent is L-threonine. Its functional parent is L-aspartic acid. It is also related to or classified as tetrapeptide .
The molecule <smiles>C1=C(CC[NH+](C)C)C=C(C(=C1OC)OC)OC</smiles> is major microspecies at pH 7.3. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCC(=O)[O-]</smiles> is a long-chain fatty acid anion that is the conjugate base of 13-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a conjugate base of a 13-PAHSA.
The molecule <smiles>[H][C@]12C[C@]3([H])[C@@]([H])(C1)[C@]3(C)[C@]2(C)CCC=C(C)C</smiles> is A sesquiterpene consisting of a tricyclo[2.2.1.0(2,6)]heptane skeleton substituted by methyl groups at positions 1 and 7 and by a 4-methylpent-3-en-1-yl group at position 7 (the 1S,2R,4S,6R,7R diastereoisomer). It is also related to or classified as sesquiterpene . It is also related to or classified as bridged compound.
The molecule <smiles>CCN1C2=NC=C(C(=C2C=N1)NN=C(C)C)C(=O)OCC</smiles> is A pyrazolopyridine that is 1H-pyrazolo[3,4-b]pyridine which is substituted at positions 1, 4, and 5 by ethyl, 2-isopropylidenehydrazino, and ethoxycarbonyl groups, respectively. A phosphodiesterase IV inhibitor with antidepressant and anxiolytic properties. It has the role of antidepressant. It has the role of anxiolytic drug. It has the role of antipsychotic agent. It has the role of GABA agent. It has the role of neuroprotective agent. It has the role of phosphodiesterase IV inhibitor. It has the role of alpha-secretase activator. It is also related to or classified as ethyl ester . It is also related to or classified as hydrazone . It is also related to or classified as pyrazolopyridine.
The molecule <smiles>C1[C@]2([C@@]3([C@]2([C@]([C@]1(C3)[H])(C)CC/C=C(/C(=O)O)\C)C)[H])[H]</smiles> is A sesquiterpenoid that is (+)-alpha-santalene in which one of the methyl groups attached to the C=C double bond has been oxidised to form the corresponding carboxylic acid. It has the role of insecticide. It has the role of plant metabolite. It is also related to or classified as sesquiterpenoid, bridged compound, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>C1CC(=O)N(C1=O)I</smiles> is a five-membered cyclic dicarboximide compound having an iodo substituent on the nitrogen atom. It is a dicarboximide and a pyrrolidinone. It derives from a succinimide.
The molecule <smiles>C(O)(=O)CCCCC#CCC#CCC#CCC#CCC#CCC#CCC</smiles> is 6,9,12,15,18,21-tetracosahexaynoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)Cc1cccnc1</smiles> is indinavir. It has the role of HIV protease inhibitor. It is also related to or classified as dicarboxylic acid diamide, N-(2-hydroxyethyl)piperazine, piperazinecarboxamide.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O</smiles> is an N-acetyl-D-galactosamine having alpha-configuration at the anomeric centre. It has a role as an epitope. It derives from an alpha-D-galactosamine.
The molecule <smiles>C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O</smiles> is the tetra-anion obtained by removing protons from the phosphate and carboxylic acid groups of coenzyme gamma-F420-2. It has the role of coenzyme. Its functional parent is 7,8-didemethyl-8-hydroxy-5-deazariboflavin. It is also related to or classified as ribitol phosphate, tricarboxylic acid anion, dialkyl phosphate anion, pyrimidoquinolines.
The molecule <smiles>O=C1C(C(CC1)CC(OC)=O)C/C=C\CC</smiles> is MeJA. Its functional parent is jasmonic acid. It is also related to or classified as Jasmonate derivatives.
The molecule <smiles>C(O)(=O)CCC[C@H]1[C@@H](/C=C/C=C/C=C\C/C=C\C=C\[C@H](CC)O)O1</smiles> is an epoxy fatty acid that is (7E,9E,11Z,14Z,16E)-icosa-7,9,11,14,16-pentaenoic acid carrying an epoxy group at position 5S and a hydroxy group at position 18S. It is an intermediate in resolvin E1 biosynthesis. It has the role of metabolite.  It is also related to or classified as long-chain fatty acid . It is also related to or classified as hydroxy polyunsaturated fatty acid, epoxy fatty acid.
The molecule <smiles>O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O</smiles> is an organophosphate oxoanion that is a trianion arising from deprotonation of phosphate and carboxylic acid functions of 6-phospho-D-gluconic acid. It has the role of fundamental metabolite. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as organophosphate oxoanion, carbohydrate acid derivative anion.
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as tertadecanoyl (myristoyl). It has a role as a plant metabolite and a human metabolite. It is a lysophosphatidylcholine 14:0 and a 2-acyl-sn-glycero-3-phosphocholine.
The molecule <smiles>O1C(OC2=C3C(CC(OC3=C4CC(O)C(OC4=C2)C5=CC(O)=C(O)C=C5)=O)C6=CC(OC)=C(O)C=C6)C(O)C(O)C(O)C1CO</smiles> is 12-(3,4-dihydroxyphenyl)-13-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,11-dioxatricyclo[8.4.0.0?,?]tetradeca-1,7,9-trien-4-one. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCCCC(=O)C(=O)[O-]</smiles> is the anion of 2-oxononanoic acid. It derives from a nonanoate. It is a conjugate base of a 2-oxononanoic acid.
The molecule <smiles>C12=CC=C(C=C2C=3CC(NC4=CC=CC=C4C3N1)=O)[N+](=O)[O-]</smiles> is an organic heterotetracyclic compound that is 1,3-dihydro-2H-1-benzazepin-2-one which shares its 4-5 bond with the 3-2 bond of 5-nitro-1H-indole. It has the role of antineoplastic agent. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It has the role of anti-HIV-1 agent. It has the role of apoptosis inducer. It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It has the role of EC 2.7.11.26 (tau-protein kinase) inhibitor. Its functional parent is paullone. It is also related to or classified as caprolactams, C-nitro compound, organic heterotetracyclic compound.
The molecule <smiles>CCS(=O)(=O)O</smiles> is an alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is ethyl. It is a conjugate acid of an ethanesulfonate.
The molecule <smiles>O=C1CC2=C(NC3=CC=CC=C23)C2=CC=CC=C2N1</smiles> is an indolobenzazepine that is 5,6,7,12-tetrahydroindolo[3,2-d][1]benzazepine carrying an oxo substituent at position 6. It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It has the role of EC 2.7.11.26 (tau-protein kinase) inhibitor.  It is also related to or classified as lactam . It is also related to or classified as indolobenzazepine.