mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O(C(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)C</smiles> is A fatty acid methyl ester obtained from the formal condensation of methanol and gamma-linolenic acid. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of bacterial metabolite. Its functional parent is gamma-linolenic acid. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>CC(=O)CCC(N)C(O)=O</smiles> is 2-amino-5-oxohexanoic acid. Its functional parent is hexanoic acid. It is a conjugate acid of 2-amino-5-oxohexanoate. It is also related to or classified as 5-oxo monocarboxylic acid, non-proteinogenic alpha-amino acid.
The molecule <smiles>C([C@@H](C(=O)[O-])[NH3+])SS(=O)(=O)[O-]</smiles> is an alpha-amino-acid anion that is the conjugate base of S-sulfo-L-cysteine; major species ar pH 7.3. It is a conjugate base of a S-sulfo-L-cysteine.
The molecule <smiles>O[C@H](Cc1c[nH]c2ccccc12)C([O-])=O</smiles> is the conjugate base of (R)-indole-3-lactic acid. Its functional parent is propionate. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>O=C1C(C(=O)NC(=O)CC(C)C)=CNC(=C1)[C@@H](O)C2=CC=CC=C2</smiles> is Penipyridone C. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>NC(=[NH2+])NCC1COC2(CCCCC2)O1</smiles> is A guanidinium ion resulting from the protonation of the guanidyl group of guanadrel. It is a conjugate acid of guanadrel. It is also related to or classified as guanidinium ion .
The molecule <smiles>C1(=CNC=2C1=CC=CC2)C(=C([N+]#[C-])[H])[H]</smiles> is an isocyanide that is indole which is substituted at position 3 by a 2-isocyanovinyl group. The Z isomer has been isolated from a Pseudomonas species and has antibacterial properties.  It is also related to or classified as isocyanide . It is also related to or classified as indoles, olefinic compound.
The molecule <smiles>C([C@@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O)O</smiles> is a D-idopyranose in which the carbon bearing the anomeric hydroxy group has beta configuration. It is an enantiomer of a beta-L-idopyranose.
The molecule <smiles>N12C([C@H]([C@]1(SC([C@@H]2C(O)=O)(C)C)[H])NC(CC3=CC=CC=C3)=O)=O</smiles> is A penicillin in which the substituent at position 6 of the penam ring is a phenylacetamido group. It has the role of antibacterial drug. It has the role of epitope. It has the role of drug allergen. It is a conjugate acid of benzylpenicillin(1-).  It is also related to or classified as penicillin . It is also related to or classified as penicillin allergen.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)NCCOP(=O)([O-])OC[C@@H](CO)O</smiles> is an N-acyl-sn-glycero-3-phosphoethanolamine(1-) in which the N-acyl group is specified as octadecanoyl (stearoyl); major species at pH 7.3. It is a conjugate base of a N-octadecanoyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>C(=S)(S)N(CC)CC</smiles> is A member of the class of dithiocarbamic acids that is diethylcarbamic acid in which both of the oxygens are replaced by sulfur. It has the role of copper chelator. It has the role of chelator. It is a conjugate acid of diethyldithiocarbamate. It is also related to or classified as dithiocarbamic acids .
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is 4,4,4-trifluoro-N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC1([C@@]2([C@]([C@]3([C@@]([C@@]4(C(CC3)=CC(=O)[C@@H](C4)CO)C)(CC2)[H])[H])(CC1)[H])C)C#C</smiles> is 17-Hydroxymethylethisterone. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)C</smiles> is a hydroxycalciol that is calcidiol in which the pro-S hydrogen of calcidiol is replaced by a hydroxy group. It is the active form of vitamin D3, produced fom calciol via hydoxylation in the liver to form calcidiol, which is subsequently oxidised in the kidney to give calcitriol. It has a role as a bone density conservation agent, an antipsoriatic, an immunomodulator, an antineoplastic agent, a calcium channel modulator, a nutraceutical, a vitamin, a calcium channel agonist, a metabolite, a hormone, a human metabolite and a mouse metabolite. It is a hydroxycalciol, a member of D3 vitamins and a triol.
The molecule <smiles>C\[N+]([O-])=N/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is cycasin. Its functional parent is methylazoxymethanol. It is also related to or classified as beta-D-glucoside .
The molecule <smiles>CCCCCCCCCCCCCCCCOCC(=O)COP(=O)([O-])[O-]</smiles> is a 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-palmitylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-palmitylglycerone 3-phosphate.
The molecule <smiles>Oc1ccccc1Cl</smiles> is 2-chlorophenol. It is also related to or classified as monochlorophenol . It is also related to or classified as 2-halophenol .
The molecule <smiles>CN1CCC2=C3[C@H]1CC4=C(C3=CC=C2)C(=C(C=C4)O)O</smiles> is an aporphine alkaloid. It has a role as an alpha-adrenergic drug, a serotonergic drug, an antidyskinesia agent, a dopamine agonist, an antiparkinson drug and an emetic. It derives from a hydride of an aporphine.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3</smiles> is 1-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1[C@@]2([NH+]3CC[C@@]42[C@]5(N(C=6C4=CC=CC6)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])[H]</smiles> is an indole alkaloid cation obtained by protonation of the tertiary amino group of strychnine. It is a conjugate acid of strychnine. It is also related to or classified as indole alkaloid cation.
The molecule <smiles>NC(=O)C(=C\N1C=NC(=N1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)\C1=CN=CN=C1</smiles> is A member of the class of triazoles that is 1H-1,2,4-triazole substituted by (1E)-3-amino-3-oxo-2-(pyrimidin-5-yl)prop-1-en-1-yl and 3,5-bis(trifluoromethyl)phenyl groups at positions 1 and 3, respectively. It is a second-generation exportin 1 inhibitor that is currently in phase II clinical trial for the treatment of patients with higher relapsed/refractory myelodysplastic neoplasms. It has the role of exportin 1 inhibitor. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It is also related to or classified as primary carboxamide .   It is also related to or classified as enamide . It is also related to or classified as triazoles, pyrimidines, (trifluoromethyl)benzenes.
The molecule <smiles>C(=S)([S-])N(CC)CC</smiles> is A member of the class of dithiocarbamate anions resulting from the removal of the proton from the dithiocarbamic acid moiety of diethyldithiocarbamic acid. It is also related to or classified as dithiocarbamate anions .
The molecule <smiles>CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O</smiles> is A p-menthan-3-ol which has (1R,2S,5R)-stereochemistry. It is the most common naturally occurring enantiomer. It has the role of antitussive. It has the role of antispasmodic drug. It has the role of antipruritic drug. It is also related to or classified as p-menthan-3-ol .
The molecule <smiles>C/C=C(/C)\\C(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3</smiles> is an alpha,beta-unsaturated carboxylic ester obtained by formal condensation of the carboxy group of angelic acid with the hydroxy group of 2-[(8S)-2-oxo-8,9-dihydro-2H-furo[2,3-h][1]benzopyran-8-yl]propan-2-ol. It has a role as an anti-inflammatory agent, an apoptosis inducer, a hepatoprotective agent, an antineoplastic agent, a rat metabolite and a plant metabolite. It is a furanocoumarin and an alpha,beta-unsaturated carboxylic ester. It derives from an angelic acid.
The molecule <smiles>Nc1ccc2c(cc(=O)oc2c1)C(F)(F)F</smiles> is 7-amino-4-(trifluoromethyl)coumarin. It has the role of fluorochrome. It is also related to or classified as 7-aminocoumarins.
The molecule <smiles>[Br-].CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C</smiles> is the bromide salt of neostigmine. It is also related to or classified as bromide salt.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CNC</smiles> is 4,4,4-trifluoro-N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O(C(=O)CCC(CCCC)C)C</smiles> is formyl 4-methyl-octanoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>Oc1c(Cl)cc(Cl)cc1Cl</smiles> is A trichlorophenol with phenolic substituents on positions 2, 4 and 6. It has the role of carcinogenic agent. It is a conjugate acid of 2,4,6-trichlorophenolate. It is also related to or classified as trichlorophenol.
The molecule <smiles>CCCCC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])O</smiles> is a hydroxydocosapentaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14S,16Z)-14-hydroxydocosapentaenoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,12E,14S,16Z)-14-hydroxydocosapentaenoic acid.
The molecule <smiles>B([C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)C1=CC=CC(=N1)C2=CC=CC=C2)(O)O</smiles> is a C-terminal boronic acid peptide inhibitor which induces apoptosis in multiple myeloma, hematological and solid tumor cell lines. It has a role as a proteasome inhibitor, an apoptosis inducer and an antineoplastic agent. It is a threonine derivative, a phenylpyridine, a C-terminal boronic acid peptide and a secondary alcohol. It derives from a L-threonine.
The molecule <smiles>[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C(O)=O)[C@H](O)[C@H]1NS([O-])(=O)=O</smiles> is an organic sodium salt, being the decasodium salt of fondaparinux. It is also related to or classified as organic sodium salt.
The molecule <smiles>C(=S)([S-])N(CC)CC.C(=S)([S-])N(CC)CC.[Zn+2]</smiles> is A dithiocarbamate salt that is the zinc salt of diethyldithiocarbamic acid. It is an accelerator and activator for natural rubber. It has the role of antifungal agrochemical. Its functional parent is diethyldithiocarbamic acid. It is also related to or classified as zinc molecular entity, dithiocarbamate salt.
The molecule <smiles>OC(CCCC)/C=C/C(=O)CCC1=CC(OC)=C(O)C=C1</smiles> is 6-Hydroxyshogaol.  It is also related to or classified as phenols . It is also related to or classified as enone . It is also related to or classified as monomethoxybenzene.
The molecule <smiles>OC[C@H](O)[C@H](O)[C@@H](O)C(O)=O</smiles> is the L-enantiomer of arabinonic acid. It is a conjugate acid of L-arabinonate. It is also related to or classified as arabinonic acid.
The molecule <smiles>CCCCNC(=N)NC(N)=N</smiles> is A member of the class of biguanides that is biguanide substituted by a butyl group at position 1. It is an antidiabetic drug with potential antitumor effect. It has the role of radiosensitizing agent. It has the role of geroprotector. It has the role of antiviral agent. It has the role of hypoglycemic agent. It has the role of antineoplastic agent. Its functional parent is biguanide. It is also related to or classified as biguanides.
The molecule <smiles>Oc1nc(O)nc(O)n1</smiles> is the enol tautomer of isocyanuric acid. It has the role of xenobiotic. It is also related to or classified as 1,3,5-triazines, heteroaryl hydroxy compound.
The molecule <smiles>C1=C(C2=C(C(=C1O)O)C(=O)C3=C(C2=O)C(=C(C=C3O)O)O)O</smiles> is a hexahydroxyanthraquinone that is anthracene-9,10-dione in which the six hydroxy substituents are located at positions 1, 2, 4, 5, 6 and 8. Used as as a hematoxylin substitute in H&E staining. It has a role as a histological dye.
The molecule <smiles>CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C</smiles> is A  quaternary ammonium ion comprising an anilinium ion core having three methyl substituents on the aniline nitrogen, and a 3-[(dimethylcarbamoyl)oxy] substituent at position 3. It is a parasympathomimetic which acts as a reversible acetylcholinesterase inhibitor. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of antidote to curare poisoning. It is also related to or classified as quaternary ammonium ion .
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCC</smiles> is a 1-acyl-2-tetradecanoyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of both phosphate OH groups of 1,2-ditetradecanoyl-sn-glycerol-3-phosphate(; major species at pH 7.3. It is a conjugate base of a 1,2-ditetradecanoyl-sn-glycerol-3-phosphate.
The molecule <smiles>CC(=C)[C@H](CCC(C)=O)CC(O)=O</smiles> is an optically active form of 3-isopropenyl-6-oxoheptanoic acid having (3R)-configuration. Its functional parent is (4R)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one. It is a conjugate acid of (3R)-3-isopropenyl-6-oxoheptanoate. It is also related to or classified as 3-isopropenyl-6-oxoheptanoic acid .
The molecule <smiles>CCCC\C=C/CCCCCCCCC(O)=O</smiles> is the cis-isomer of pentadec-10-enoic acid. It has the role of metabolite. It is also related to or classified as 10-pentadecenoic acid .
The molecule <smiles>CCOC(=O)CN1C(=NC2=C1C(=O)NC(=O)N2C)CN(CC3=CC=CC=C3)CC4=CC=CC=C4</smiles> is 2-[8-[[bis(phenylmethyl)amino]methyl]-3-methyl-2,6-dioxo-7-purinyl]acetic acid ethyl ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O</smiles> is A nucleotide-sugar oxoanion resutling from the deprotonation of both free OH groups of the diphosphate group of ADP alpha-D-glucoside. It has the role of human metabolite. It is also related to or classified as ribonucleoside 5'-diphosphate-alpha-D-glucose(2-) . It is also related to or classified as NDP-alpha-D-glucose(2-) .
The molecule <smiles>CC(C)=CCSC[C@H](N)C(O)=O</smiles> is A prenylcysteine where the prenyl moiety is attached to the side-chain sulfur atom of L-cysteine. It is also related to or classified as S-hydrocarbyl-L-cysteine, prenylcysteine, L-cysteine thioether.
The molecule <smiles>OC(=O)c1cc(cc(c1)C(O)=O)C(O)=O</smiles> is A tricarboxylic acid that consists of benzene substituted by carboxy groups at positions 1, 3 and 5. It is a conjugate acid of benzene-1,3,5-tricarboxylate(1-). It is also related to or classified as benzoic acids, tricarboxylic acid.
The molecule <smiles>OC[C@H](O)[C@@H](O)[C@H](O)COP(O)(O)=O</smiles> is xylitol 5-phosphate. Its functional parent is xylitol. It is a conjugate acid of xylitol 5-phosphate(2-). It is also related to or classified as alditol 5-phosphate, xylitol phosphate.
The molecule <smiles>CN1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1</smiles> is an organic heterotricyclic compound that is 4,9-dihydro-10H-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one which is substituted at position 4 by a 1-methylpiperidin-4-ylidene group. A blocker of histamine H1 receptors with a stabilising action on mast cells, it is used (usually as its hydrogen fumarate salt) for the treatment of asthma, where it may take several weeks to exert its full effect. It has the role of H1-receptor antagonist. It has the role of anti-asthmatic drug. It is also related to or classified as piperidines, organic heterotricyclic compound, organosulfur heterocyclic compound, cyclic ketone, tertiary amino compound, olefinic compound.
The molecule <smiles>C1=CC(=C(C=C1Br)Cl)O</smiles> is a halophenol that is phenol in which the hydrogens at positions 2 and 4 have been replaced by chlorine and bromine, respectively. It is a halophenol, a member of monochlorobenzenes and an organobromine compound.
The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)[O-])/O2)O)O</smiles> is conjugate base of prostaglandin I2. It has a role as a human metabolite. It is a conjugate base of a prostaglandin I2.
The molecule <smiles>C(OC)(=O)CCCCCCCC/C=C\CCCC</smiles> is A fatty acid methyl ester resulting from the formal condensation of the carboxy group of cis-10-pentadecenoic acid with the hydroxy group of methanol. It has the role of algal metabolite. Its functional parent is cis-10-pentadecenoic acid. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>OC[C@@H](O)[C@H](O)[C@@H](O)C(O)=O</smiles> is A xylonic acid with D configuration. It is a conjugate acid of D-xylonate. It is also related to or classified as xylonic acid.
The molecule <smiles>[O-]S(=O)(=O)[O-].[Ba+2]</smiles> is a metal sulfate with formula BaO4S. Virtually insoluble in water at room temperature, it is mostly used as a component in oil well drilling fluid it occurs naturally as the mineral barite. It has a role as a radioopaque medium. It is a barium salt and a metal sulfate.
The molecule <smiles>C\C(CO)=C/CNC1=C2N=CNC2=NC=N1</smiles> is the trans-isomer of zeatin. It has the role of plant metabolite. It is also related to or classified as zeatin .
The molecule <smiles>COc1cc(OC)c(cc1OC)-c1coc2cc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2c1=O</smiles> is A 7-[beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy]isoflavone having four methoxy substituents at the 2'-, 4'-, 5'- and 6-positions. It is also related to or classified as 4'-methoxyisoflavones . It is also related to or classified as 7-[beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy]isoflavone.
The molecule <smiles>[H][C@@]1(C)CNC(=O)CC[C@]2(C)[C@@H](CC(N)=O)[C@@]3([H])N4C2=C(C)C2=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]3(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co-3]457(C#N)[n+]3cn([C@H]4O[C@H](CO)[C@@H](OP([O-])(=O)O1)[C@H]4O)c1cc(C)c(C)cc31)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O</smiles> is A complex cob(III)alamin in which cobalt is positioned in the centre of a planar corrin tetrapyrrole ring and bound axially to a 5,6-dimethylbenzimidazole moiety and a cyano group. It is one of several forms of the vitamin known as vitamin B12. It is also related to or classified as R-cob(III)alamin . It is also related to or classified as cob(III)alamins.
The molecule <smiles>CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O.CC(C)(C)N</smiles> is an addition compound. It has a role as an antihypertensive agent and an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It contains a perindopril(1-).
The molecule <smiles>O=C(CCC1=CC(OC)=C(O)C=C1)\C=C\CCCCCCC</smiles> is [8]-Shogaol.  It is also related to or classified as phenols . It is also related to or classified as enone . It is also related to or classified as monomethoxybenzene.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a very long-chain omega-3 fatty acid that is hexatriacontanoic acid having five double bonds located at positions 21, 24, 27, 30 and 33 (the 21Z,24Z,27Z,30Z,33Z-isomer). It is an omega-3 fatty acid and a hexatriacontapentaenoic acid. It is a conjugate acid of a (21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoate.
The molecule <smiles>O=C(O)/C=C/C=C/[C@@H]1[C@@H](C(=C[C@H]2[C@H]1[C@H](C[C@H](C2)O)C)C)C(=CCO)C</smiles> is Carneic acid G. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@H](O)CCCCCCCCCCCCCC)O)N</smiles> is A sphingoid derived from degradation of mammalian alpha-linked galactosylceramides by removal of the fatty acid by acid ceramidase. It is also related to or classified as sphingoid .
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCOCCO</smiles> is A  hydroxyether that is the  ethyl ether derivative of ethylene glycol. It has the role of protic solvent. It has the role of teratogenic agent. Its functional parent is ethylene glycol. It is also related to or classified as primary alcohol . It is also related to or classified as glycol ether.
The molecule <smiles>OC(=O)\C=C\C(O)=O.[H]C(=O)Nc1cc(ccc1O)[C@@H](O)CN[C@H](C)Cc1ccc(OC)cc1.[H]C(=O)Nc1cc(ccc1O)[C@@H](O)CN[C@H](C)Cc1ccc(OC)cc1</smiles> is A fumarate salt prepared from arformoterol by reaction of one molecule of fumaric acid for every two molecules of arformoterol. It has the role of beta-adrenergic agonist. It has the role of bronchodilator agent. It is also related to or classified as fumarate salt.
The molecule <smiles>[H][C@]1(OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is zanamivir. It has the role of antiviral agent. It has the role of EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is also related to or classified as guanidines.
The molecule <smiles>COc1cc(OC)c(cc1OC)-c1coc2cc(O)c(OC)cc2c1=O</smiles> is A member of the class of 7-hydroxyisoflavones that is isoflavone having four methoxy substituents at the 2'-, 4'-, 5'- and 6-positions and a hydroxy group at position 7. It is a conjugate acid of dalnigrein(1-). It is also related to or classified as 4'-methoxyisoflavones . It is also related to or classified as 7-hydroxyisoflavones .
The molecule <smiles>CC(=CCC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)C)C)C)C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)C</smiles> is a triterpene glycoside that consists of lanost-8,24-dien-21-oic acid substituted at by a alpha-acetyloxy group at position 3 and a beta-D-xylopyranosyl moiety at position 21 via a glycosidic linkage. Isolated from the fruit body of Fomitopsis pinicola, it exhibits inhibitory activity against COX-1 and COX-2. It has a role as a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor and a fungal metabolite. It is a beta-D-xyloside, an acetate ester, a tetracyclic triterpenoid, a triterpenoid saponin and a monosaccharide derivative. It derives from a hydride of a lanostane.
The molecule <smiles>C1=C(C(=O)NC(=C1O)Cl)Cl</smiles> is a hydroxypyridine that is pyridine substituted by hydroxy groups at positions 2 and 5 and chloro groups at positions 3 and 6. It is a metabolite of the agrochemical chlorpyrifos. It has a role as a bacterial xenobiotic metabolite. It is a chloropyridine and a hydroxypyridine. It is a conjugate acid of a 3,6-dichloropyridine-2,5-diol(1-).
The molecule <smiles>FC(F)(C(F)(F)COC(=O)CCC(OC(C(C)C)CC)=O)C(F)(F)C(F)F</smiles> is Succinic acid, 2,2,3,3,4,4,5,5-octafluoropentyl 2-methylpent-3-yl ester. It is also related to or classified as fatty acid ester .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCCCC)O</smiles> is a mannosylinositol phosphorylceramide(1-) having a hexacosanoyl group amide-linked to a C20 sphinganine base, with no hydroxylation at C-4 of the long-chain base or on the C26 very-long-chain fatty acid. It is a conjugate base of a Man-1-2-Ins-1-P-Cer(d20:0/26:0).
The molecule <smiles>O1C2=C(C(OC)=C(OC)C=C2)C(=O)C=C1C3=CC=CC=C3</smiles> is 5,6-Dimethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.