mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)NC(=O)C)O)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O</smiles> is a branched hexasaccharide consisting of a linear sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-mannose and N-acetyl-D-glucosamine residues linked (1->4), (1->3) and (1->4), to the galactose residue of which is (1->6)-linked a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl disaccharide unit. It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>OC[C@H](COP([O-])([O-])=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is dianion of 2-(alpha-D-galactosyl)-sn-glycerol 3-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1=C(N=C2C(=N1)C=C(C=C2)Cl)OC3=CC=C(C=C3)OC(C(O)=O)C</smiles> is A monocarboxylic acid that is 2-phenoxypropanoic acid in which the phenyl group is substituted at the para position by a (6-chloroquinoxalin-2-yl)oxy group.   It is also related to or classified as organochlorine compound . It is also related to or classified as monocarboxylic acid, aromatic ether, quinoxaline derivative.
The molecule <smiles>CN1CC[C@@]23[C@@H]4Nc5ccccc5[C@]2(CCN4C)[C@@H]1Nc1ccccc31</smiles> is the principal alkaloid of the plant family Calycanthaceae. It is also related to or classified as aminal . It is also related to or classified as organonitrogen heterocyclic compound, calycanthaceous alkaloid.
The molecule <smiles>[H][C@@]1(OC2=C(O[C@@H]1CO)C=C(C=C2)[C@@]1([H])OC2=C(C(O)=CC(O)=C2)C(=O)[C@@H]1O)C1=CC(OC)=C(O)C=C1</smiles> is isosilybin A. It has the role of apoptosis inducer. It has the role of PPARgamma agonist. It has the role of plant metabolite. It has the role of Aspergillus metabolite. It is also related to or classified as flavonolignan.
The molecule <smiles>OCC(CO/C=C/[C@@H](C(=O)[O-])[NH3+])[NH3+]</smiles> is if you can find information about the stereoconfiguration of the second amino group, you are very welcome to add it. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CC/C=C\\CCCC(=O)O</smiles> is an octadecatetraenoic acid having four double bonds located at positions 5, 9, 12 and 15 (the all-cis-isomer). It has a role as an algal metabolite and a plant metabolite.
The molecule <smiles>CN(C)C(=O)C12C3C4C5C1[Fe]23451234C5C1C2C3(C45)C(O)=O</smiles> is A ferrocene inhibitor of the synthetic exo Diels-Alderase catalytic antibody 13G5, where the (dimethylamino)carbonyl group represents the dienophile and the carboxyl group represents the side chain of the diene. It has the role of inhibitor.  It is also related to or classified as metallocene . It is also related to or classified as ferrocenes.
The molecule <smiles>NC(=O)C=Cc1ccccc1</smiles> is the simplest member of the class of cinnamamides that consists of acrylamide bearing a phenyl substituent at the 3-position. It is also related to or classified as cinnamamides.
The molecule <smiles>CN1CCc2cccc3-c4ccccc4CC1c23</smiles> is an isoquinoline alkaloid that is the N-methyl derivative of  5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline. It is also related to or classified as aporphine alkaloid, isoquinoline alkaloid fundamental parent, tertiary amino compound.
The molecule <smiles>CC(=CC[C@@]12C3=C(C=C(C=C3)O)O[C@@]1(C(=O)C4=C(O2)C=C5C(=C4O)C[C@H](O5)C(C)(C)O)O)C</smiles> is an extended flavonoid that is 2,3,5a,10b-tetrahydro-5H-[1]benzofuro[3,2-b]furo[3,2-g]chromene substituted by hydroxy groups at positions 4, 5a and 8, a 2-hydroxypropan-2-yl group at position 2, a prenyl group at position 10b and an oxo group at position 5. It has been isolated from the twigs of Morus nigra. It has a role as a metabolite and a plant metabolite. It is an extended flavonoid, an organic heteropentacyclic compound and a polyphenol.
The molecule <smiles>C1=C(N=C2C(=N1)C=C(C=C2)Cl)OC3=CC=C(C=C3)O[C@@H](C(O)=O)C</smiles> is A 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid that has R configuration. An acetyl-CoA carboxylase inhibitor, it is used (generally as the corresponding ethyl or tefuryl ester proherbicides) for the control of annual and perennial grass weeds in sugar beet. It has the role of EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor.  It is also related to or classified as 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid . It is also related to or classified as quinoxaline herbicide.
The molecule <smiles>O=C1O[C@H](OC)[C@@]23O[C@@H]2[C@H]4OC([C@@]5([C@H]4[C@@]([C@]3(C1)O)(CCC5)C)C)=O</smiles> is Oidiodendrolide B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino pentasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the mannosyl group is substituted at position 3 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group. It is also related to or classified as glucosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CCC(C=C7C[C@@H]([C@@]56[H])O)=O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A steroidal acyl-CoA(4-) oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of 7beta-hydroxy-3-oxochol-4-en-24-oyl-CoA; major species at pH 7.3. It is also related to or classified as 3-oxo bile acid CoA thioester(4-) . It is also related to or classified as steroidal acyl-CoA(4-) .
The molecule <smiles>CS(=O)(=O)N1CCC(CC1)NC(=O)NC2=CC=C(C=C2)OC(F)(F)F</smiles> is a phenylurea that is urea substituted by 1-(methylsulfonyl)piperidin-4-yl and 4-(trifluoromethoxy)phenyl groups at positions 1 and 3 respectively. It has a role as an EC 3.3.2.10 (soluble epoxide hydrolase) inhibitor.
The molecule <smiles>CC1=C(N(C2=NC(=NC(=O)C2=N1)N)C[C@@H]([C@@H]([C@@H](CO)O)O)O)C</smiles> is a member of the family of pteridines that is 2-amino-6,7-dimethyl-4-oxo-4,8-dihydropteridine in which the hydrogen at position 8 is replaced by a D-ribityl group. It derives from a ribitol.
The molecule <smiles>CCCCC\C=C/CCC(O)=O</smiles> is A decenoic acid having a cis- double bond at position 4. It is a conjugate acid of cis-obtusilate. It is also related to or classified as decenoic acid, omega-6 fatty acid.
The molecule <smiles>[O-][N+]1=C(C#N)C(=NO1)C1=CC=CC=C1</smiles> is A 1,2,5-oxadiazole substituted by an oxido, cyano and phenyl groups at positions 2, 3 and 4, respectively. It is a vasodilator and inhibitor of platelet aggregation. It has the role of geroprotector. It has the role of vasodilator agent. It has the role of platelet aggregation inhibitor. It has the role of nitric oxide donor. It has the role of soluble guanylate cyclase activator. It is also related to or classified as nitrile .  It is also related to or classified as N-oxide . It is also related to or classified as benzenes, 1,2,5-oxadiazole.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCO</smiles> is A very long-chain primary fatty alcohol that is hexacosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has the role of insecticide. It has the role of plant metabolite. It is also related to or classified as very long-chain primary fatty alcohol . It is also related to or classified as hexacosanol.
The molecule <smiles>CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N</smiles> is a dipeptide formed from L-valine and L-proline residues. It has a role as a metabolite. It derives from a L-valine and a L-proline.
The molecule <smiles>NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is conjugate acid of 1-guanidino-1-deoxy-scyllo-inositol arising from protonation of the guanidino groups; major species at pH 7.3. It is a conjugate acid of 1-guanidino-1-deoxy-scyllo-inositol. It is also related to or classified as guanidinium ion .
The molecule <smiles>C(C/C=C\C[C@@H](\C=C\C=C/C=C/C=C/C([C@H](C/C=C\CC)O)=O)O)C([O-])=O</smiles> is A docosanoid anion that is the conjugate base of 16-oxoresolvin D2, obtained by deprotonation of the carboxy group; major species at pH 7.3.     It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as docosanoid anion, hydroxy fatty acid anion, oxo fatty acid anion, polyunsaturated fatty acid anion.
The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](O)COC(CCCCCCCCCCCCCCCCCC)=O</smiles> is A 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as nonadecanoyl. Its functional parent is nonadecanoic acid. It is also related to or classified as lysophosphatidylcholine 19:0 . It is also related to or classified as 1-O-acyl-sn-glycero-3-phosphocholine .
The molecule <smiles>O=C1C=2C(OC(=C1)C)=C(C3=C4OC(=CC(C4=C(O)C=5C3=CC(OC)=CC5O)=O)C)C6=CC(OC)=CC(=C6C2O)OC</smiles> is 6'-O-demethylnigerone. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CCC(C=C7C[C@H]([C@@]56[H])O)=O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A steroidal acyl-CoA(4-) oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of 7alpha-hydroxy-3-oxochol-4-en-24-oyl-CoA; major species at pH 7.3. It is also related to or classified as 3-oxo bile acid CoA thioester(4-) . It is also related to or classified as steroidal acyl-CoA(4-) .
The molecule <smiles>C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O</smiles> is a beta-D-glucoside, a furonaphthodioxole and an organic heterotetracyclic compound. It has a role as an antineoplastic agent and a DNA synthesis inhibitor. It derives from a podophyllotoxin and a 4'-demethylepipodophyllotoxin.
The molecule <smiles>C1CC[NH2+][C@@H](C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O</smiles> is an organic cation obtained by protonation of the secondary amino group of cobimetinib. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a cobimetinib.
The molecule <smiles>CCCCC\C=C/CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</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 cis-dec-4-enoic acid. Its functional parent is cis-4-decenoic acid. It is also related to or classified as monounsaturated fatty acyl-CoA, medium-chain fatty acyl-CoA.
The molecule <smiles>CC(=O)C=O</smiles> is a 2-oxo aldehyde derived from propanal. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a 2-oxo aldehyde and a member of propanals.
The molecule <smiles>C(C/C=C\CC(/C=C/C=C\C=C\C=C\[C@H]([C@H](C/C=C\CC)O)O)=O)C([O-])=O</smiles> is A docosanoid anion that is the conjugate base of 7-oxoresolvin D2, obtained by deprotonation of the carboxy group; major species at pH 7.3.     It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as docosanoid anion, hydroxy fatty acid anion, oxo fatty acid anion, polyunsaturated fatty acid anion.
The molecule <smiles>C[C@H](CCCCCCCCCCC[C@H](CC(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is (15R)-15-hydroxypalmitic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a (15R)-15-hydroxypalmitic acid.
The molecule <smiles>Brc1c[nH]c(=O)[nH]c1=O</smiles> is A pyrimidine having keto groups at the 2- and 4-positions and a bromo group at the 5-position. Used mainly as an experimental mutagen. It has the role of mutagen. Its functional parent is uracil. It is also related to or classified as pyrimidines, nucleobase analogue.
The molecule <smiles>CC/C=C\\C[C@H](/C=C/C=C\\C=C\\C=C\\[C@H]1[C@@H](O1)C/C=C\\CCC(=O)O)O</smiles> is a hydroxydocosahexaenoic acid that is (4Z,9E,11E,13Z,15E,19Z)-docosa-4,9,11,13,15,19-hexaenoic acid carrying an epoxy group at position 7S and a hydroxy group at position 17R. It is a metabolite of docosahexaenoic acid, and serves as a precursor to D-resolvins. It has a role as a metabolite. It is a hydroxydocosahexaenoic acid and an epoxy fatty acid.
The molecule <smiles>[C@@H]1([C@H]([C@@H]([C@@H](COP([O-])(=O)[O-])OC1O)O)O)NC(=O)C</smiles> is major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4([C@H](C[C@@]6([C@]7(CCC(C=C7CC[C@@]56[H])=O)C)[H])O)C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 12alpha-hydroxy-3-oxochol-4-en-24-oyl-CoA; major species at pH 7.3. It is also related to or classified as 3-oxo bile acid CoA thioester(4-) . It is also related to or classified as steroidal acyl-CoA(4-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCC[C@H](C)/C=C(\\C)/C(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O</smiles> is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2E,4S)-2,4-dimethyldocos-2-enoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
The molecule <smiles>[Ru++]</smiles> is ruthenium(2+).  It is also related to or classified as monoatomic dication . It is also related to or classified as ruthenium cation, divalent metal cation.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O</smiles> is an organosulfate oxoanion resulting from the removal of a proton from both the carboxy group and the sulfate group of 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-6-O-sulfo-D-galactopyranose arising from deprotonation of carboxy and sulfate groups; 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 organosulfate oxoanion . It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>C1=C(C=NC(=C1Cl)NC2=C(C=C(C(=C2[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F</smiles> is a member of the class of aminopyridines that is 2-amino-5-(trifluoromethyl)pyridine in which one of the amino hydrogens is replaced by a 3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl group. A fungicide used to control grey mould, downy mildew and other fungal pathogens. It has a role as an apoptosis inducer, an allergen, a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a C-nitro compound, a chloropyridine, an aminopyridine, a secondary amino compound, a member of monochlorobenzenes and a member of (trifluoromethyl)benzenes.
The molecule <smiles>OCC(=O)N[C@@H]1C(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> is N-glycoloyl-D-mannosamine 6-phosphate. Its functional parent is aldehydo-D-mannosamine. It is also related to or classified as aldehydo-N-acyl-D-mannosamine 6-phosphate .
The molecule <smiles>OC1C=Cc2c(O)cc(nc2C1O)C([O-])=O</smiles> is conjugate base of 7,8-dihydro-7,8-dihydroxykynurenic acid; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion, quinolinemonocarboxylate.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C3=C(OC(CC3=O)C4=CC=C(O)C=C4)C=C(O)C2)CO</smiles> is salipurposide. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>Nc1ccc(O)c(c1)C([O-])=O</smiles> is A hydroxybenzoate that is the conjugate base of mesalamine, arising from deprotonation of the carboxy group. Its functional parent is salicylate. It is also related to or classified as aminobenzoate, hydroxybenzoate.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a N-acylsphinganine-1-phosphocholine in which the acyl group specified is tetracosanoyl. It has a role as a mouse metabolite. It is a N-acylsphinganine-1-phosphocholine and a sphingomyelin 42:0. It derives from a tetracosanoic acid.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C(C=C2C[C@H](C1)O)=O)[H])(CC[C@@]4([C@H](C)CCCC(C)(C)O)[H])[H])C)[H])C</smiles> is 7-keto-25-hydroxycholesterol. It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as 3beta-sterol . It is also related to or classified as 7-oxo steroid . It is also related to or classified as cholestanoid, oxysterol.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CCC(C=C7C=C[C@@]56[H])=O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is 3-oxochol-4,6-dien-24-oyl-CoA(4-). It is also related to or classified as 3alpha-hydroxy bile acid CoA thioester(4-) . It is also related to or classified as steroidal acyl-CoA(4-) .
The molecule <smiles>CCCCCC(=O)/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1CCC(=O)O)O)O</smiles> is a prostanoid that is prostaglandin F2alpha which is lacking two methylenes in the carboxyalkyl chain and in which the hydroxy group at position 15 has been oxidised to the corresponding ketone. It has a role as a metabolite. It is a prostanoid, an oxo monocarboxylic acid, an enone and a secondary alcohol.
The molecule <smiles>[I-].[H]C(=C([H])C([H])=C1Sc2ccccc2N1CC)C([H])=C([H])c1sc2ccccc2[n+]1CC</smiles> is dithiazanine iodide. It has the role of anthelminthic drug. It has the role of fluorochrome. It is also related to or classified as benzothiazoles, organic iodide salt.
The molecule <smiles>COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC</smiles> is A diester compound consisting of pentane-1,5-diol with both hydroxyls bearing 3-[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolinium-2(1H)-yl]propanoyl groups. It has the role of nicotinic antagonist. It has the role of muscle relaxant. It is also related to or classified as quaternary ammonium ion . It is also related to or classified as diester .
The molecule <smiles>CC/C=C\\C/C=C\\CCC/C=C/C=C/C=C\\CCCC(=O)[O-]</smiles> is the conjugate base of (5Z,7E,9E,14Z,17Z)-icosapentaenoic acid; major species at pH 7.3. It is a conjugate base of a (5Z,7E,9E,14Z,17Z)-icosapentaenoic acid.
The molecule <smiles>C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)[O-])O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O</smiles> is a monocarboxylic acid anion that is the conjugate base of chlorogenic acid; major species at pH 7.3. It has a role as a plant metabolite. It derives from a (-)-quinate. It is a conjugate base of a chlorogenic acid.
The molecule <smiles>[O-]C([C@@H](CC[C@H](C)[NH3+])[NH3+])=O</smiles> is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino groups of (2R,5S)-2,5-diaminohexanoic acid; major species at pH 7.3. It is a conjugate acid of (2R,5S)-2,5-diaminohexanoic acid. It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>[Po]</smiles> is A radioactive metallic element discovered in 1898 by Marie Sklodowska Curie and named after her home country, Poland (Latin Polonia).  It is also related to or classified as chalcogen . It is also related to or classified as post-transition metal atom.
The molecule <smiles>O=C1C2=C(C3=C(NC4=C3C[C@@H]5CC[C@@]6([C@@]([C@@]45C)(CC[C@H]7[C@@]68O[C@@H]8[C@H](O)[C@H](O7)C(OCC=C(C)C)(C)C)C)O)C=C2)C[C@@H]9[C@@H]1C(OC9(C)C)(C)C</smiles> is Lolitrem E. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1(=CN=C(C(=C1C(=O)[O-])O)C)C=O</smiles> is A pyridinemonocarboxylate resulting from the deprotonation of the carboxy group of 5-formyl-3-hydroxy-2-methylpyridine-4-carboxylic acid. The major species at pH 7.3. It is also related to or classified as pyridinemonocarboxylate.
The molecule <smiles>O1C(C1)COC(=O)C(C)=C</smiles> is an enoate ester obtained by formal condensation of the carboxy group of methacrylic acid with the hydroxy group of glycidol. Its functional parent is methacrylic acid. Its functional parent is glycidol. It is also related to or classified as epoxide . It is also related to or classified as enoate ester .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 23 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2O1</smiles> is A disaccharide derivative that consists of hesperetin substituted by a 6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has the role of mutagen. Its functional parent is hesperetin. It is also related to or classified as 4'-methoxyflavanones . It is also related to or classified as rutinoside . It is also related to or classified as monomethoxyflavanone, dihydroxyflavanone, 3'-hydroxyflavanones, disaccharide derivative, flavanone glycoside.
The molecule <smiles>C[C@](CC(=O)[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)O</smiles> is an acyl-CoA oxoanion that results from the removal of all five protons from the phosphate and carboxylic acid groups of (3S)-3-hydroxy-3-methylglutaryl-CoA. It is a carboxylic acid anion and an acyl-CoA oxoanion. It is a conjugate base of a (3S)-3-hydroxy-3-methylglutaryl-CoA.
The molecule <smiles>[C@@H]1(OC=2C(=CC=CC2)CO)O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)COC(C)=O</smiles> is 6'-O-acetylsalicin. Its functional parent is salicin. It is also related to or classified as aryl beta-D-glucoside.
The molecule <smiles>[NH3+]C(Cc1c[nH]c2ccccc12)C(O)=O</smiles> is an alpha-amino-acid cation that is the conjugate acid of tryptophan, arising from protonation of the alpha-amino group. It is a conjugate acid of tryptophan. It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>[H]C(=O)c1cc(N)ccc1O</smiles> is A member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen para- to the hydroxy group is substituted by an amino group. Its functional parent is salicylaldehyde.  It is also related to or classified as phenols . It is also related to or classified as benzaldehydes, substituted aniline, primary amino compound.
The molecule <smiles>CC1=CC(=NN1)NC2=NC(=NC3=CC=CC=C32)C4=CC=CC=C4</smiles> is a member of the class of aromatic amines that is ammonia with two of the hydrogens replaced by 5-methylpyrazol-3-yl and 2-phenylquinazolin-4-yl groups. It has a role as an EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a member of quinazolines, a member of pyrazoles, a secondary amino compound and an aromatic amine.
The molecule <smiles>[Sc]</smiles> is scandium atom. It is also related to or classified as rare earth metal atom, scandium group element atom, d-block element atom.