mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COC1=C(C=CC(=C1)C(CO)C(C2=CC(=C(C=C2)O)OC)O)O</smiles> is a member of the class of propane-1,3-diols that is propane-1,3-diol substituted by 4-hydroxy-3-methoxyphenyl groups at positions 1 and 2 respectively. It has a role as a plant metabolite. It is a member of propane-1,3-diols and a member of guaiacols.
The molecule <smiles>CCCCCCCCCC\C=C/CCCCCCCCCC([O-])=O</smiles> is A straight-chain, monounsaturated fatty acid anion that is the conjugate base of cetoleic acid.  It is also related to or classified as docosenoate .  It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as straight-chain fatty acid anion, unsaturated fatty acid anion.
The molecule <smiles>O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)C(=O)C([O-])=O</smiles> is 6-phospho-2-dehydro-D-gluconate(1-). It is a conjugate acid of 6-phospho-2-dehydro-D-gluconate(3-). It is also related to or classified as ketoaldonic acid phosphate.
The molecule <smiles>CCCCC\C=C/CCC([O-])=O</smiles> is A medium-chain fatty acid anion and the conjugate base of obtusilic acid, arising from deprotonation of the carboxylic acid group.  It is also related to or classified as medium-chain fatty acid anion . It is also related to or classified as straight-chain fatty acid anion.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O)OC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C(CCCCCCCCCCCCCCC)O</smiles> is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with stearic acid, and at the 3-position with a hydroxyphthioceranoic acid (an octamethyl-branched dextrogyre C32 long chain where the stereochemistry at all methyl branches is L). It has a role as an antigen. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
The molecule <smiles>C[NH+]1[C@H]2CC[C@@H]1[C@H]([C@H](C2)O)C(=O)OC</smiles> is the conjugate acid of ecgonine methyl ester arising from protonation of the tertiary amino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of an ecgonine methyl ester.
The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 3-sn-phosphatidyl-L-serine in which the acyl substituents at positions 1 and 2 are specified as heptadecanoyl and arachidonoyl respectively. It derives from a heptadecanoic acid and an arachidonic acid. It is a conjugate acid of a 1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphoserine(1-).
The molecule <smiles>[H][C@]1(CCCC[NH2+]1)C([O-])=O</smiles> is the zwitterion of L-pipecolic acid formed by proton transfer from the carboxy group to nitrogen; major species at pH 7.3. It is also related to or classified as zwitterion .
The molecule <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CNCC(=O)N4[C@@H]3CO</smiles> is (6R,7R,8S)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)CO)O)O)O</smiles> is a trisaccharide that is alpha-D-galactopyranose in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding alpha-D-glucopyranosyl and alpha-L-fucopyranosyl derivatives, respectively. It derives from an alpha-D-Glcp-(1->3)-alpha-D-Galp.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=O)CC(=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 (8Z,11Z,14Z,17Z)-3-oxoicosatetraenoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of an (8Z,11Z,14Z,17Z)-3-oxoicosatetraenoyl-CoA(4-).
The molecule <smiles>CCC1=C(CO)C2=[N+]3C1=Cc1c(C)c4C(=O)[C@H](C(=O)OC)C5=C6[C@@H](CCC([O-])=O)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2</smiles> is A cyclic tetrapyrrole anion that is the conjugate base of 7(1)-hydroxychlorophyllide a, arising from deprotonation of the carboxy group. It is a conjugate acid of 7(1)-hydroxychlorophyllide a(2-). It is also related to or classified as cyclic tetrapyrrole anion.
The molecule <smiles>Cn1cnc(c1Sc1ncnc2nc[nH]c12)[N+]([O-])=O</smiles> is A thiopurine that is 6-mercaptopurine in which the mercapto hydrogen is replaced by a 1-methyl-4-nitroimidazol-5-yl group. It is a prodrug for mercaptopurine and is used as an immunosuppressant, prescribed for the treatment of inflammatory conditions and after organ transplantation and also for treatment of Crohn's didease and MS. It has the role of antimetabolite. It has the role of antineoplastic agent. It has the role of immunosuppressive agent. It has the role of prodrug. It has the role of carcinogenic agent. It has the role of hepatotoxic agent. It has the role of DNA synthesis inhibitor. It is also related to or classified as imidazoles, thiopurine, aryl sulfide, C-nitro compound.
The molecule <smiles>C1=2C(C(C=C(O1)C=3C=CC(O)=CC3)=O)=C(C=C(C2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> is A glycosyloxyflavone that is apigenin substituted by a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has the role of metabolite. It has the role of antibacterial agent. It has the role of non-steroidal anti-inflammatory drug. Its functional parent is apigenin. It is a conjugate acid of apigenin 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 dihydroxyflavone, monosaccharide derivative.
The molecule <smiles>C(C(C(=O)[O-])N)[NH3+]</smiles> is an amino acid zwitterion of 3-aminoalanine where the 3-amino group is protonated. It is a tautomer of a 3-aminoalanine.
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OCC4C(=C(C5C(O4)NC6=C(N5)C(=O)NC(=N6)N)[S-])[S-])O)O)N=C(NC2=O)N.C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OCC4C(=C(C5C(O4)NC6=C(N5)C(=O)NC(=N6)N)[S-])[S-])O)O)N=C(NC2=O)N.[W]</smiles> is a W-molybdopterin cofactor comprising two molecules of molybdopterin guanine dinucleotide attached via their sulfur atoms to a central tungsten atom. It is a molybdopterin dinucleotide and a W-molybdopterin cofactor. It is a conjugate acid of a tungsten-bis(molybdopterin guanine dinucleotide)(4-).
The molecule <smiles>CCOC(=O)C(C1=CC=CC=C1)O</smiles> is the ethyl ester of mandelic acid. It is an ethyl ester and a secondary alcohol. It derives from a mandelic acid.
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,3S,4R)-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>O=C1C(OC)=C(OC)C(=O)C(=C1C)CCCCCCCCCC[P+](C=2C=CC=CC2)(C=3C=CC=CC3)C=4C=CC=CC4</smiles> is mitoquinone is based on a novel technology, targeted lipophilic cations, that transport and concentrate antioxidants into the mitochondria -- organelles inside cells that provide energy for life processes -- where they accumulate up to a thousand fold. It is also related to or classified as organic molecular entity.
The molecule <smiles>CN(C[C@@H]1[C@H]([C@@H](N1CC2=CC=CC=N2)CO)C3=CC=CC=C3)S(=O)(=O)C</smiles> is N-[[(2S,3R,4R)-4-(hydroxymethyl)-3-phenyl-1-(2-pyridinylmethyl)-2-azetidinyl]methyl]-N-methylmethanesulfonamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)[O-].C1CN(C[C@@H]1[NH3+])C2=C(C=C3C(=O)C(=CN(C3=N2)C4=C(C=C(C=C4)F)F)C(=O)O)F.O</smiles> is a hydrate that is the monohydrate form of (S)-tosufloxacin tosylate. It contains a (R)-tosufloxacin tosylate. It is an enantiomer of a (S)-tosufloxacin tosylate hydrate.
The molecule <smiles>C1=CC=C(C=C1)CC(=O)C(=O)[O-]</smiles> is a 2-oxo monocarboxylic acid anion resulting from deprotonation of the carboxy group of keto-phenylpyruvic acid. It has a role as a human metabolite, a chromogenic compound and a Saccharomyces cerevisiae metabolite. It is a 2-oxo monocarboxylic acid anion and a phenylpyruvate. It derives from a pyruvate. It is a conjugate base of a keto-phenylpyruvic acid.
The molecule <smiles>C=CC(=O)N1CCC[C@H](C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N</smiles> is a member of the class of acrylamides that is (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine in which the piperidine nitrogen is replaced by an acryloyl group. A selective and covalent inhibitor of the enzyme Bruton's tyrosine kinase, it is used for treatment of B-cell malignancies. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a pyrazolopyrimidine, an aromatic amine, an aromatic ether, a member of acrylamides, a N-acylpiperidine and a tertiary carboxamide.
The molecule <smiles>O(C1=CC(=CC(OC)=C1O)/C=C/C(=O)NC=2C(=CC=CC2)C(O)=O)C</smiles> is Avenanthramide 1s. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CCC(=O)N1C[C@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N</smiles> is 4-[4-[(6R,7S,8S)-8-(hydroxymethyl)-2-oxo-4-(1-oxopropyl)-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>CCCC(SC[C@@H](C([O-])=O)[NH3+])CCO</smiles> is an S-conjugate L-cysteine zwitterion substituted by a 3-sulfanylhexan-1-ol group; major species at pH 7.3. It is also related to or classified as S-alkyl-L-cysteine zwitterion .
The molecule <smiles>S(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO)[C@@H](O[C@@H]4[C@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]5CO)O[C@H]6[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]6CO[C@@H]7O[C@H]([C@@H](O)[C@H](O)[C@@H]7O)C)O)O[C@@H]([C@H]4O)CO[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O[C@@H]9O[C@@H]([C@@H](O)[C@H](O)[C@H]9NC(=O)C)CO)CO[C@@H]%10O[C@@H]([C@@H](O)[C@H](O)[C@H]%10NC(=O)C)CO)O[C@@H]2CO)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O)(O)(=O)=O</smiles> is [(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2R,3S,4S,5S,6R)-6-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](COC(=O)C)O)O)(C(=O)O)OC)O</smiles> is a member of the class of N-acetylneuraminic acids that is N-acetyl-9-O-acetyl-alpha-neuraminic acid in which the hydroxy group at position 2 (adjacent to the carboxy group) has been methylated to give the corresponding methoxy group. It is a member of N-acetylneuraminic acids, a cyclic acetal and an acetate ester. It derives from a N-acetyl-9-O-acetyl-alpha-neuraminic acid.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)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[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)NC(=O)C)O)CO)O)O)NC(=O)C)CO)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O</smiles> is an amino oligosaccharide that is a tridecasaccharide derivative in which two pentasaccharide branches, each formed from alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose, are linked (1->3) and (1->6) to the mannose residue of a trisaccharide chain consisting of mannose and two N-acetylglucosamine residues all linked beta(1->4) with a beta-configuration of the anomeric carbon of the N-acetylglucosamine residue at the reducing end. It has a role as an epitope. It is an amino oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>O=C1C=CC(=CN1CC(=O)C=2C=C(N(C2C)CC=3C=CC=CC3)C)C(F)(F)F</smiles> is cYM-5478 is a potent and highly selective S1P2 agonist with an EC50 of 119 nM in a TGFa-shedding assay. CYM-5478 protects neural-derived cell lines against Cisplatin toxicity. It is also related to or classified as organic molecular entity.
The molecule <smiles>C/C=C/C(=O)[O-]</smiles> is the conjugate base of crotonic acid; used by some bacterial species as a carbon and energy source. It is a conjugate base of a crotonic acid.
The molecule <smiles>CNNC.Cl.Cl</smiles> is a hydrochloride resulting from the reaction of 1,2,dimethylhydrazine with 2 mol eq. of hydrogen chloride. It contains a 1,2-dimethylhydrazine(2+).
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@@H](C)CO</smiles> is N-[[(2R,3S)-8-(1-cyclohexenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-fluoro-N-methylbenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C=C(C(=O)O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=CC(=O)NC2=O)COP(=O)(O)O</smiles> is a uridine 5'-phosphate that is UMP in which the hydroxy hydrogen at position 3 has been replaced by an enolpyruvyl group. It has a role as a bacterial metabolite. It is a pyrimidine ribonucleoside 5'-monophosphate and a uridine 5'-phosphate. It derives from a uridine.
The molecule <smiles>CC(=CCC1=C(C2=CC=CC=C2C(=C1)O)O)C</smiles> is a polyprenylnaphthohydroquinone that is naphthalene-1,4-diol having a polyprenyl substituent of unspecified chain-length at the 2-position. It is a polyprenylhydroquinone and a naphthohydroquinone.
The molecule <smiles>COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1OC(C)=O</smiles> is 7-O-acetylsalutaridinol. Its functional parent is (7S)-salutaridinol. It is also related to or classified as morphinane alkaloid.
The molecule <smiles>C=C[C@H](CC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O</smiles> is the stereoisomer of xi-progoitrin that has S at the carbon bearing the allylic hydroxy group. It has a role as a plant metabolite. It is a conjugate acid of an epi-progoitrin(1-).
The molecule <smiles>C1=CC(=CC=C1COP(=O)(CCCC(=O)NCC(=O)O)O)[N+](=O)[O-]</smiles> is an N-acylglycine whose structure comprises a glycine core carrying an N-(4-{hydroxy[(4-nitrobenzyl)oxy]phosphoryl}butanoyl) substituent. It is an organic phosphonate, a C-nitro compound and a N-acylglycine.
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)C2O)C4=CC(O)=C(O)C=C4)CO</smiles> is Quercetagitrin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@]12CC[C@H](C)[C@@]1([H])[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is 7-deoxyloganin. Its functional parent is loganin. It is also related to or classified as beta-D-glucoside . It is also related to or classified as methyl ester . It is also related to or classified as alpha,beta-unsaturated carboxylic ester.
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO</smiles> is N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC1=C(C(=O)C[C@@H]1O)[C@@H]2[C@H](C(=C)C(=O)O2)CCC(=O)C</smiles> is a sesquiterpene lactone isolated from Artemisia rutifolia and Artemisia iwayomogi and has been shown to inhibit nitric oxide synthase. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a butan-4-olide, a sesquiterpene lactone, a methyl ketone, a secondary alcohol and an enone.
The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])[O-])CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)OP(=O)([O-])[O-])C(=O)[O-])OP(=O)([O-])[O-])OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is the lipid IVA oxoanion that is (KDO)-lipid IVA(5-) phosphorylated at the 4 position on the KDO moiety; protonated to pH 7.3. It derives from a (KDO)-lipid IVA(5-).
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> is 1-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCCCCC(=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 polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (23Z,26Z,29Z,32Z)-octatriacontatetraenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (23Z,26Z,29Z,32Z)-octatriacontatetraenoyl-CoA.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@H]([C@H]2OP(=O)([O-])[O-])O)O)O)O)O)O)O)O</smiles> is a phosphate monoester dianion obtained by deprotonation of the phosphate OH groups of mannose-1D-myo-inositol 1-phosphate; major species at pH 7.3. It is a conjugate base of a mannose-1D-myo-inositol 1-phosphate.
The molecule <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)C(=C9CCC([O-])=O)C)[Mg-2]735)C(C(C8C6C)=O)C(=O)OC)C(=C4C=O)CC)C(=C2C)C=C</smiles> is major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as cyclic tetrapyrrole anion.
The molecule <smiles>OC[C@H]1OC(C[C@@H](O)[C@@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A UDP-sugar having 2-deoxyglucose as the sugar component. Its functional parent is UDP-D-glucose. It is also related to or classified as UDP-sugar .
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC(O)=C(O)C=C4)COC5OC(C(O)C(O)C5O)CO</smiles> is Hypoletin 8-gentiobioside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC1([C@@H]2CC[C@@H](C2)C1=C)C</smiles> is a camphene (2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane) that has R configuration at position 1 and S configuration at position 4. It is an enantiomer of a (-)-camphene.
The molecule <smiles>C[C@@H]1[C@@H]([C@H](O[C@H]1C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C</smiles> is a lignan that consists of a 3,4-dimethyloxolane ring substituted by 4-hydroxyphenyl groups at positions 2 and 5 respectively (the 2R,3R,4S,5S-stereoisomer). Isolated from the roots of Krameria lappacea, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a NF-kappaB inhibitor and a plant metabolite. It is a lignan, a member of oxolanes and a member of phenols.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> is A beta-D-glucoside having a beta-D-apiosyl residue at the 2-position and a 5,4'-dihydroxyflavon-7-yl moiety at the anomeric position. It has the role of EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It has the role of plant metabolite. Its functional parent is apigenin. It is a conjugate acid of apiin(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 dihydroxyflavone.
The molecule <smiles>C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)C3=CC=NC=C3)O)O[C@@H]1CC(=O)NCC4=CC(=CC(=C4)F)F</smiles> is 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[oxo(pyridin-4-yl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3,5-difluorophenyl)methyl]acetamide. It is also related to or classified as pyridinemonocarboxylic acid, aromatic carboxylic acid.
The molecule <smiles>C([C@@H]1C(=C(C(=O)O1)[O-])O)O</smiles> is an organic anion that is the conjugate base of dehydro-D-arabinono-1,4-lactone, arising from selective deprotonation of the 3-hydroxy group; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dehydro-D-arabinono-1,4-lactone.
The molecule <smiles>CC[N+](=C1C=CC2=NC3=C(C=C(C(=C3)C)N)OC2=C1)CC.CC[N+](=C1C=CC2=NC3=C(C=C(C(=C3)C)N)OC2=C1)CC.Cl[Zn-2](Cl)(Cl)Cl</smiles> is an organic tetrachlorozincate salt having 3-amino-7-(diethylamino)-2-methylphenoxazin-5-ium as the counterion. Used for the staining of reticulocytes and platelets. It has a role as a histological dye and a fluorochrome. It contains a brilliant cresyl blue(1+).
The molecule <smiles>CCCCCCCC[C@@H](/C=C/CCCCCCC(=O)[O-])OO</smiles> is an unsaturated fatty acid anion that is the conjugate base of (8E,10S)-10-hydroperoxy-8-octadecenoic acid, obtained by deprotonation of the carboxy group. It is a long-chain fatty acid anion, a hydroperoxy fatty acid anion, an unsaturated fatty acid anion and a hydroperoxyoctadecenoate. It is a conjugate base of an (8E,10S)-10-hydroperoxy-8-octadecenoic acid.
The molecule <smiles>OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A disaccharide phosphate consisting of cellobiose having a monophosphate group at the 6'-position. Its functional parent is cellobiose. It is a conjugate acid of 6-phosphonato-beta-D-glucosyl-(1->4)-D-glucose(2-). It is also related to or classified as disaccharide phosphate.
The molecule <smiles>NC1=NC2=C(N=C(CNC3=CC=C(C=C3)C(O)=O)C=N2)C(=O)N1</smiles> is 4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoic acid. Its functional parent is 2-aminopteridin-4(3H)-one. It is a conjugate acid of 4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoate. It is also related to or classified as pteroic acid.
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 conjugate base of pyropheophorbide a arising from deprotonation of the carboxylic acid function. It is also related to or classified as cyclic tetrapyrrole anion.
The molecule <smiles>CCCNC(=O)N1[C@@H]([C@@H]([C@@H]1CO)C2=CC=C(C=C2)C3=CCCC3)CNC(=O)C</smiles> is (2S,3S,4R)-2-(acetamidomethyl)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-N-propyl-1-azetidinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C</smiles> is an organochlorine compound that is 2-chloroacetamide substituted by a (2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl) group at the nitrogen atom. It is an aromatic amide, an ether, a member of benzenes and an organochlorine compound.