mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCCCC(O)CC(=O)OC</smiles> is A  fatty acid methyl ester of 3-hydroxypalmitic acid. Its functional parent is 3-hydroxypalmitic acid. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>CC1(C=CC2=C(O1)C=CC3=C2NC(=C3C[C@H]4C(=O)N5CCC[C@H]5C(=O)N4)C(C)(C)C=C)C</smiles> is a pyranoindole that is notoamide S in which the phenolic hydrosy group at position 6 of the indole moiety has formal addition to the 3-methylbut-2-en-1-yl group at postion 7 of the indole moiety to give the corresponding 7,7-dimethyl-1,7-dihydropyrano[2,3-g]indole derivative. Isolated from a mussel-derived Aspergillus species. It has a role as a mycotoxin. It is a dipeptide, a pyrrolopyrazine, a notoamide and a pyranoindole. It derives from a notoamide S.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCC/C=C/C(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-7-hydroxyhept-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-7-hydroxyhept-2-enoic acid. It is a conjugate acid of an oscr#7(1-).
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC(O)=C(OC)C=C4)CO</smiles> is 8-Hydroxyluteolin 4'-methyl ether 8-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>Nc1ccc2ccccc2c1</smiles> is A naphthylamine carrying the amino group at position 2. It has the role of carcinogenic agent. It is also related to or classified as naphthylamine .
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)N)O</smiles> is a phosphosphingolipid that consists of sphingosine having a phospho group attached at position 1 It has a role as a vasodilator agent, a sphingosine-1-phosphate receptor agonist, a signalling molecule, a T-cell proliferation inhibitor and a mouse metabolite. It derives from a sphingosine. It is a conjugate acid of a sphingosine 1-phosphate(1-).
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCC/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 a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA.
The molecule <smiles>CC1=C[C@H]2[C@@H](CCC(=C2CC1)C)C(C)C</smiles> is a member of the cadinene family of sesquiterpenes in which the double bonds are located at the 4-4a and 7-8 positions, and in which the isopropyl group at position 1 is cis to the hydrogen at the adjacent bridgehead carbon (the 1S,8aR-enantiomer). It is a delta-cadinene and a cadinene. It is an enantiomer of a (-)-delta-cadinene.
The molecule <smiles>O1[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is A beta-D-Glcp-(1->6)-D-Galp in which the carbon bearing the anomeric hydroxy group has beta configuration. Its functional parent is beta-D-glucose. Its functional parent is beta-D-galactose. It is also related to or classified as beta-D-Glcp-(1->6)-D-Galp .
The molecule <smiles>CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)[C@@H](CCC(=O)[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 a conjugate base of a (R)-2-hydroxyglutaryl-CoA.
The molecule <smiles>C1=C(C=C(C(=C1O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C3=C(C=C4C(=CC(=O)C=C4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O3)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O</smiles> is an oxonium betaine obtained by deprotonation of the 7-hydroxy group of delphinidin 3,3',5-tri-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a delphinidin 3,3',5-tri-O-glucoside.
The molecule <smiles>C/C/1=C\\CC/C(=C/C[C@@H](CC1)C(C)(C)O)/C</smiles> is a germacrane sesquiterpenoid that is germacra-1(10),4-diene carrying an additional hydroxy substituent at position 11. It has a role as a plant metabolite and a volatile oil component. It is a germacrane sesquiterpenoid and a tertiary alcohol.
The molecule <smiles>CC1=CC[C@@H]2[C@@]([C@H]1CC/C(=C/CO)/C)(CCCC2(C)C)C</smiles> is a labdane diterpenoid in which the labdane skeleton has double bonds at C-7 and C-13 (the latter with E-stereochemistry) and carries a hydroxy group at the terminal C-15 atom. It is a labdane diterpenoid, a primary alcohol and a member of octahydronaphthalenes.
The molecule <smiles>C=1(C(=CC=C2C1OC(=CC2=O)C3=CC(=C(C=C3)O)O)[O-])OC</smiles> is major species at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>CC1=C(C(=CC=C1)C(=O)[O-])C</smiles> is a dimethylbenzoate in which the two methyl groups are located at positions 2 and 3. It derives from a benzoate. It is a conjugate base of a 2,3-dimethylbenzoic acid.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a triacyl-sn-glycerol in which the which the acyl groups at positions 1, 2 and 3 are specified as tetradecanoyl, hexadecanoyl and (9Z)-octadecenoyl respectively. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a TG(14:0/16:0/18:1).
The molecule <smiles>C1=2C(O[C@@H](CC1=O)C3=CC=C(C=C3)OC)=CC(=C(C2O)O)OC</smiles> is (2S)-carthamidin-4',7-dimethyl ether. It is also related to or classified as (2S)-flavan-4-one . It is also related to or classified as dimethoxyflavanone, dihydroxyflavanone.
The molecule <smiles>COCC(=O)N1[C@@H]([C@@H](C12CN(C2)C(=O)C3=CC=CC=C3)C4=CC=CC=C4)CO</smiles> is 1-[(2S,3S)-6-benzoyl-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-2-methoxyethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(=O)NCCC1=CN=CN1</smiles> is a member of the class of acetamides that is acetamide comprising histamine having an acetyl group attached to the side-chain amino function. It has a role as a human metabolite. It is a member of acetamides and a member of imidazoles. It derives from a histamine.
The molecule <smiles>CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4[C@@H](C([O-])=O)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C</smiles> is dianion of 13(2)-carboxypyropheophorbide a arising from deprotonation of both carboxylic acid functions. It is also related to or classified as cyclic tetrapyrrole anion.
The molecule <smiles>OC([C@H](CSCCNC(C)=O)N)=O</smiles> is an L-cysteine thioether resulting from the formal condensation of the carboxy group of acetic acid with the amino group of L-thialysine. Its functional parent is L-thialysine. It is also related to or classified as acetamides, L-cysteine thioether.
The molecule <smiles>[H+].C1CN(CCN1CCC2=C(C=C3C(=C2)CC(=O)N3)Cl)C4=NSC5=CC=CC=C54.O.[Cl-]</smiles> is the hydrochloride hydrate salt of ziprasidone. It is a hydrochloride and a hydrate. It contains a ziprasidone.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OC[C@@H](C(=O)O)N)CO)O)O</smiles> is a non-proteinogenic L-amino acid that is N-acetyl-alpha-D-galactosamine linked via an alpha glycosidic bond to the O at position 3 of L-serine. It is a L-serine derivative and a non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CC(C)NC(=O)N(C[C@H]1[C@H]([C@@H](N1C(=O)C)CO)C2=CC=CC=C2)C3CCCC3</smiles> is 1-[[(2R,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-1-cyclopentyl-3-propan-2-ylurea. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OCC(C(=O)O)O)O)O)N</smiles> is a nucleotide-aldonic acid, a monophosphoglyceric acid and a tetronic acid derivative. It is a conjugate acid of a 3-ADP-glycerate(3-).
The molecule <smiles>CC(=CCNC1=C2C(=NC(=S)N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C</smiles> is a nucleoside analogue in which an adenosine residue has been modified by substitution at C-2 by a mercapto (sulfanyl) group and at the 6-amino nitrogen by a Delta(2)-isopentenyl group. It is a nucleoside analogue and an aryl thiol. It derives from an adenosine.
The molecule <smiles>CC1CNCCN1S(=O)(=O)C2=CC=CC3=C2C=CN=C3.Cl.Cl</smiles> is a hydrochloride salt prepared from anileridine and two molar equivalents of hydrogen chloride. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor. It contains a 1-(5-isoquinolinesulfonyl)-2-methylpiperazine(2+).
The molecule <smiles>CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4c[nH]c(C(=O)Nc5c(O)c6ccc(O[C@@H]7OC(C)(C)[C@H](OC)[C@@H](O)[C@H]7O)c(C)c6oc5=O)c4C)c(=O)oc3c2C)OC1(C)C</smiles> is Coumermycin D.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>CC(C)OC(=O)C1=CC=CC=C1OP(=S)(N)OC</smiles> is an organothiophosphate insecticide, an organic phosphonate, a phosphonic ester, a member of salicylates and an isopropyl ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and an avicide. It derives from an isopropyl salicylate.
The molecule <smiles>C[C@H](CC[C@@H](C(C)C)OS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a steroid sulfate oxoanion obtained by deprotonation of the sulfo group of (24S)-hydroxycholesterol 24-sulfate. It is a conjugate base of a (24S)-hydroxycholesterol 24-sulfate.
The molecule <smiles>C[C@@H](O)[C@@H](O)C1=Nc2c(NC1)[nH]c(N)nc2=O</smiles> is A 7,8-dihydrobiopterin in which the 1,2-dihydroxypropyl group has (1S,2R)-configuration. It is also related to or classified as 7,8-dihydrobiopterin .
The molecule <smiles>C(=O)[O-].[Na+]</smiles> is an organic sodium salt which is the monosodium salt of formic acid. It has a role as a buffer and an astringent. It contains a formate.
The molecule <smiles>C=C(C(=O)[O-])OC1=CC=CC(=C1)C(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 3-[(1-carboxyvinyl)oxy]benzoic acid; major species at pH 7.3. It is a conjugate base of a 3-[(1-carboxyvinyl)oxy]benzoic acid.
The molecule <smiles>C1=CC(=CC(=C1)O)CC[NH3+]</smiles> is an ammonium ion that is the conjugate acid of m-tyramine; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a m-tyramine.
The molecule <smiles>CCCCCCCCCC\C=C/CCCCCCCC([O-])=O</smiles> is A unsaturated fatty acid anion that is the conjugate base of gadoleic acid, formed by deprotonation of the carboxylic acid group.  It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as unsaturated fatty acid anion, icosanoid anion.
The molecule <smiles>OC(=O)c1cc(O)c2ccc(O)c(O)c2n1</smiles> is A hydroxyquinoline that is kynurenic acid in which the hydrogens at positions 7 and 8 are replaced by hydroxy groups. Its functional parent is kynurenic acid. It is a conjugate acid of 7,8-dihydroxykynurenate. It is also related to or classified as quinolinemonocarboxylic acid, hydroxyquinoline.
The molecule <smiles>C[C@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-39438. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCC/C=C\\CCCCCCC/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 a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,11Z)-octadecadienoyl-CoA; major species at pH 7.3. It is a 2,3-trans-enoyl CoA(4-) and an octadecadienoyl-CoA(4-). It is a conjugate base of a (2E,11Z)-octadecadienoyl-CoA.
The molecule <smiles>CC1=NC=C(C(=N1)N)COP(=O)(O)O</smiles> is an aminopyrimidine having the amino group at the 4-position together with methyl and phosphooxymethyl groups at the 2- and 5-positions respectively. It has a role as an Escherichia coli metabolite. It is a monoalkyl phosphate and an aminopyrimidine. It is a conjugate acid of a 4-amino-2-methyl-5-phosphonatooxymethylpyrimidine(2-).
The molecule <smiles>CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(O)=O)[C@@H]4C)c4CC(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C</smiles> is pyropheophorbide a. It is a conjugate acid of pyropheophorbide a anion. It is also related to or classified as pheophorbide .
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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(CC[C@H](O5)C(C)(C)O)C</smiles> is a tetracyclic triterpenoid isolated from Aglaia abbreviata. It has a role as a plant metabolite. It is a member of oxolanes, a diol and a tetracyclic triterpenoid. It derives from a hydride of a dammarane.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCCC[NH3+])CO[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)C(=O)[O-])O)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O</smiles> is a glycoside that is beta-D-Gal-(1->4)-[beta-D-GalA(-)-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc in which the hydroxy group at the reducing-end anomeric centre is replaced by a 3-azaniumylpropyl group. It derives from a beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc.
The molecule <smiles>C[C@@H]([C@@H](C1=CC(=CC=C1)O)O)N</smiles> is a member of the class of phenylethanolamines that is 2-amino-1-phenylethanol substituted by a methyl group at position 2 and a phenolic hydroxy group at position 1. A sympathomimetic agent, it is used in the treatment of hypotension. It has a role as an alpha-adrenergic agonist, a sympathomimetic agent and a vasoconstrictor agent.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2)C4=CC=C(O)C=C4)COC(=O)/C=C/C5=CC=C(O)C=C5</smiles> is Buddlenoid A. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
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 alpha-D-galactopyranose and D-galactitol residues joined in sequence by a (1->4) glycosidic bond. Its functional parent is galactitol. Its functional parent is alpha-D-galactose. It is also related to or classified as glycosyl alditol.
The molecule <smiles>S(O)(O)(=O)=O.[C@@H]1(O[C@H](O[C@H]2[C@@H]([C@H]([C@@H](C[C@@H]2N)NC([C@H](CN)O)=O)O[C@H]3OC[C@@]([C@@H]([C@H]3O)NC)(O)C)O)[C@H](O)[C@@H](O)[C@@H]1O)CN</smiles> is isepamicin sulfate. Its functional parent is isepamicin. It is also related to or classified as aminoglycoside sulfate salt.
The molecule <smiles>[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCCC(=O)C(O)=O)C(O)=O</smiles> is A cephalosporin having an acetoxy group at the 3-position and a 5-carboxy-5-oxopentanamido group at the 7-position. It is a conjugate acid of (7R)-7-(5-carboxy-5-oxopentanamido)cephalosporanate(2-). It is also related to or classified as cephalosporin .
The molecule <smiles>CCC(C)[C@@H]1C(=O)N[C@@H](C(=O)N1)CC(=O)N</smiles> is a member of the class of 2,5-diketopiperazines that is 2,5-diketopiperazine substituted by an (aminocarbonyl)methyl group at position 3 and an isobutyl group at position 6. It is isolated from the fungus Cordyceps sinensis and exhibits significant cytotoxicity against L-929, A375 and HeLa cell lines. It has a role as a metabolite and an antineoplastic agent.
The molecule <smiles>CC1=CC[C@@H]2[C@@]([C@H]1CO)(CCCC2(C)C)C</smiles> is a sesquiterpenoid primary alcohol, being methanol in which one of the methyl hydrogens is substituted by a 2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl group. It is a sesquiterpenoid, a primary alcohol, a member of octahydronaphthalenes and a homoallylic alcohol. It derives from a hydride of a drimane.
The molecule <smiles>OC(=O)C(=O)c1cc(O)cc(O)c1</smiles> is A 2-oxo monocarboxylic acid that is glyoxylic acid in which the aldehyde hydrogen is substituted by a 3,5-dihydroxyphenyl group. Its functional parent is glyoxylic acid.  It is also related to or classified as 2-oxo monocarboxylic acid . It is also related to or classified as resorcinols.
The molecule <smiles>C=1C(=CC=C2C1OC(=CC2=O)C3=CC(=C(C=C3)O)OC)[O-]</smiles> is major species at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>CC(=O)N1[C@@H]([C@@H](C12CN(C2)C(=O)C3CC3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N)CO</smiles> is 4-[4-[(2S,3S)-1-acetyl-6-[cyclopropyl(oxo)methyl]-2-(hydroxymethyl)-1,6-diazaspiro[3.3]heptan-3-yl]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>COc1cc2occ(-c3ccc(O)cc3O)c(=O)c2c(O)c1CC=C(C)C</smiles> is A hydroxyisoflavone that is luteone in which the hydroxy group at position 7 is replaced by a methoxy group. It has the role of metabolite. It has the role of EC 1.1.1.21 (aldehyde reductase) inhibitor. Its functional parent is luteone. It is a conjugate acid of 7-O-methylluteone(1-). It is also related to or classified as 7-methoxyisoflavones . It is also related to or classified as hydroxyisoflavone.
The molecule <smiles>C1=CC2=C(C=C1O)NC=C2CC(C(=O)O)O</smiles> is 2-hydroxy monocarboxylic acid consisting of lactic acid having a 6-hydroxyindol-3-yl group at the 3-position. It derives from a rac-lactic acid. It is a conjugate acid of a 3-(6-hydroxyindol-3-yl)lactate.
The molecule <smiles>CCCCCCC=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCCC=CCCCCCC</smiles> is a CDP-diacylglycerol in which the acyl groups at positions 1 and 2 are specified as hexadec-9-enoyl. It has a role as a Mycoplasma genitalium metabolite.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)[C@H](O[C@H](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)=O</smiles> is UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-mannuronic acid. Its functional parent is UDP-alpha-D-mannuronic acid. It is a conjugate acid of UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-mannuronate. It is also related to or classified as UDP-sugar .
The molecule <smiles>[N][O-]</smiles> is oxidonitrate(2.1-) (triplet). It is also related to or classified as nitrogen oxide, inorganic radical anion.
The molecule <smiles>CCCCN(CCCC(=O)O)N=O</smiles> is a nitrosamine that has butyl and 4-carboxybutyl substituents. It is the principal metabolite of the bladder carcinogen N-butyl-N-(4-hydroxybutyl)nitrosamine (BHBN-4). It has a role as a carcinogenic agent. It is a nitrosamine and a monocarboxylic acid. It derives from a N-butyl-N-(4-hydroxybutyl)nitrosamine.
The molecule <smiles>C[C@H](CCCCC(=O)O)O</smiles> is a 6-hydroxyheptanoic acid that has R configuration at the chiral centre. It is an enantiomer of a (6S)-6-hydroxyheptanoic acid.
The molecule <smiles>Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=Nc2c(=O)[nH]1</smiles> is A folic acid derivative acted upon by dihydrofolate reductase to produce tetrahydrofolic acid. It interacts with bacteria during cell division and is targeted by various drugs to prevent nucleic acid synthesis. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of dihydrofolate(2-). It is also related to or classified as dihydrofolic acids.
The molecule <smiles>O=C1C=2C=NC(=CC2C(=CN1C)C=3C=C(OC)C(=C(OC)C3)CN4CCC(CN5CCC6(CN(C7=CC=C8C(=C7)C(=O)N(C8)C9C(=O)NC(=O)CC9)C6)CC5)CC4)N%10CCC%10</smiles> is fHD-609 is a PROTAC degrader and inhibitor of BRD9 (Bromodomain-containing protein 9). FHD-609 targets to ncBAF, can be used for research of wide range of cancers that contain a mutation in a BAF complex subunit. It is also related to or classified as organic molecular entity.
The molecule <smiles>O(C1C(O)C(O)C(OC1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)COC(=O)CC(O)=O)C5OC(C(O)C(O)C5O)C</smiles> is 6''-O-Malonylnaringin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1=CC2=C(C=C1Cl)C(=O)NC(=N2)C3=C(C=CC(=C3)Cl)OP(=O)(O)O</smiles> is an aryl phosphate, a member of quinazolines and a member of monochlorobenzenes. It has a role as a fluorochrome.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C[C@@H](/C=C/C=C\\CCCC(=O)O)OO</smiles> is a 9-HPETE in which the 9-hydroxy group has S stereochemistry. It has a role as a mouse metabolite. It derives from an icosa-5,7,11,14-tetraenoic acid. It is a conjugate acid of a 9(S)-HPETE(1-). It is an enantiomer of a 9(R)-HPETE.
The molecule <smiles>COC1=CC=C(C=C1)SCCC2=CC=NC=C2</smiles> is a member of the class of pyridines that is 2-(pyridin-4-yl)ethane-1-thiol in which the thiol hydrogen is replaced by a 4-methoxyphenyl group. It has a role as a VEGF activator. It is a member of pyridines, a monomethoxybenzene and an aryl sulfide. It is a conjugate base of a GS4012 free base(1+).
The molecule <smiles>C1=CC(=CC=C1CCNC(=O)CCCS)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)OS(=O)(=O)[O-])O)O</smiles> is the carbohydrate acid derivative anion formed from beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-[CH2]2NHC(O)[CH2]3SH by loss of two protons, one from each of its sulfo and carboxy groups. It is a conjugate base of a beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-[CH2]2NHC(O)[CH2]3SH.
The molecule <smiles>CCOCCOCC(=O)O</smiles> is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by a 2-ethoxyethoxy group. It has a role as a human urinary metabolite. It is a diether and a monocarboxylic 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 A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 6-phospho-D-gluconic acid. Its functional parent is D-gluconate. It is a conjugate acid of 6-phosphonatooxy-D-gluconate. 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>C1CC1CC(=O)N2[C@@H]([C@@H](C23CN(C3)C(=O)C4=CC=NC=C4)C5=CC=CC=C5)CO</smiles> is 2-cyclopropyl-1-[(2S,3S)-2-(hydroxymethyl)-6-[oxo(pyridin-4-yl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A glycosyloxyflavone that is luteolin substituted by a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has the role of antioxidant. It has the role of plant metabolite. Its functional parent is luteolin. It is a conjugate acid of luteolin 7-O-beta-D-glucoside(1-). It is also related to or classified as beta-D-glucoside .  It is also related to or classified as glycosyloxyflavone . It is also related to or classified as trihydroxyflavone, monosaccharide derivative.
The molecule <smiles>C1C([NH+]=C(S1)N)C(=O)[O-]</smiles> is an amino acid zwitterion obtained from 2-amino-Delta(2)-thiazoline-4-carboxylic acid by the transfer of a proton from the carboxy group to the thiazoline nitrogen. The major species at pH 7.3. It is a tautomer of a 2-amino-Delta(2)-thiazoline-4-carboxylic acid.