mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O(C1C(O)C(O)C(OC1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)CO)C5OC(C(O)C(O)C5O)COC(=O)C=CC6=CC(O)=C(O)C=C6</smiles> is ({6-[(4,5-dihydroxy-2-{[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-5H-chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl)[3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]oxidanium. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C([C@@H](C(=O)[O-])N)[Se]</smiles> is a selenocysteinate(1-). It is a conjugate base of a L-selenocysteine. It is a conjugate acid of a L-selenocysteinate(2-). It is an enantiomer of a D-selenocysteinate(1-).
The molecule <smiles>CC\C=C/C\C=C/C\C=C/CCCCCCCC(=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 octadecatrienoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of alpha-linolenoyl-CoA. It is also related to or classified as octadecatrienoyl-CoA(4-) .
The molecule <smiles>OS(O)(=O)=O.CNc1ccc(O)cc1.CNc1ccc(O)cc1</smiles> is the sulfate salt of 4-methylaminophenol. Its functional parent is 4-methylaminophenol. It is also related to or classified as organic sulfate salt.
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 gulonic acid derivative that is L-gulonic acid carrying a phosphate group at position 6. It is also related to or classified as gulonic acid derivative.
The molecule <smiles>[Na+].F[P-](F)(F)(F)(F)F</smiles> is an inorganic sodium salt having hexafluorophosphate(1-) as the counterion. It is an electrolyte used in sodium-ion batteries. It is also related to or classified as inorganic sodium salt.
The molecule <smiles>C(\[C@H](CCCC([O-])=O)O)=C\C=C\C=C\[C@@H](C\C=C/C=C/C(CC)=O)O</smiles> is an icosanoid anion resulting from the removal of a proton from the carboxy group of 18-oxoresolvin E1; major species at pH 7.3. It has the role of human xenobiotic metabolite. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as hydroxy fatty acid anion, oxo fatty acid anion, icosanoid anion, polyunsaturated fatty acid anion.
The molecule <smiles>C1=CC=CC=C1[C@H](C)NC(C)=O</smiles> is an N-(1-phenylethyl)acetamide that has S configuration. Its functional parent is (1S)-1-phenylethanamine. It is also related to or classified as N-(1-phenylethyl)acetamide .
The molecule <smiles>CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)C</smiles> is pelitinib. It has the role of protein kinase inhibitor. It is also related to or classified as nitrile . It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as aminoquinoline . It is also related to or classified as monochlorobenzenes.
The molecule <smiles>CC1=CSC(=N1)NC(=O)C2=C(C3=CC=CC=C3N(C2=O)CC(C)C)O</smiles> is a member of the class of quinolones that is the amide obtained from formal condensation of the carboxy group of 4-hydroxy-1-isobutyl-2-oxo-1,2-dihydroquinoline-3-carboxylic acid with the amino group of 2-amino-4-methyl-1,3-thiazole. It is a member of 1,3-thiazoles, a monocarboxylic acid amide, a monohydroxyquinoline and a quinolone.
The molecule <smiles>O1C(=CC=C1[N+]([O-])=O)C(OC)=O</smiles> is Methyl 5-nitro-2-furoate. Its functional parent is 2-furoic acid. It is also related to or classified as carboxylic ester .
The molecule <smiles>C(C=1C(=CC(=CC1)OC=2C=CC(=CC2)Cl)C(F)(F)F)(CN3N=CN=C3)(C)O</smiles> is an aromatic ether that is diphenyl ether substituted by a 2-hydroxy-1-(1H-1,2,4-triazol-1-yl)propan-2-yl group at position 1, trifluoromethyl group at position 2 and a chloro group at position 4. It is also related to or classified as tertiary alcohol . It is also related to or classified as aromatic ether, triazoles, monochlorobenzenes, (trifluoromethyl)benzenes.
The molecule <smiles>CSCC[C@H]([NH3+])C([O-])=O</smiles> is zwitterionic form of L-methionine having a anionic carboxy group and a cationic amino group; major species at pH 7.3. It is also related to or classified as methionine zwitterion .
The molecule <smiles>OC[C@H]1O[C@H](O)[C@H](OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O</smiles> is A partially-defined glycan that is alpha-D-galactopyranose in which the hydroxy group at position 2 has been glycosylated to give the corresponding D-glucopyranoside. It is also related to or classified as partially-defined glycan, glycosylgalactose.
The molecule <smiles>C1=CC=CC=C1[C@@H](C)[NH3+]</smiles> is an ammonium ion resulting from the protonation of the amino group of (R)-1-phenylethanamine; major microspecies at pH 7.3. It is a conjugate acid of (1R)-1-phenylethanamine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylcholine 36:2 in which the phosphatidyl acyl groups at positions 1 and 2 are both oleoyl. It is a 1-acyl-2-oleoyl-sn-glycero-3-phosphocholine betaine and a 1,2-di-octadecenoyl-sn-glycero-3-phosphocholine. It derives from an oleic acid. It is a conjugate base of a 1,2-dioleoyl-sn-glycero-3-phosphocholine(1+).
The molecule <smiles>OC(CCCC=CCC=CCC=CCC=CCCCC(O)=O)C</smiles> is 19(R)-hete. It is also related to or classified as hydroxy fatty acid, polyunsaturated fatty acid.
The molecule <smiles>OCc1[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]cc(CCC([O-])=O)c4CC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O)c(CCC([O-])=O)c2CC([O-])=O)c(CCC([O-])=O)c1CC([O-])=O</smiles> is octaanion of preuroporphyrinogen arising from global deprotonation of the eight carboxy groups; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as linear tetrapyrrole anion.
The molecule <smiles>C1=CC=CC=C1[C@H](C)[NH3+]</smiles> is an ammonium ion resulting from the protonation of the amino group of (S)-1-phenylethanamine; major microspecies at pH 7.3. It is a conjugate acid of (1S)-1-phenylethanamine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CCCCS(=N)(=O)CC[C@H](N)C(O)=O</smiles> is A 2-amino-4-(S-butylsulfonimidoyl)butanoic acid which has S-configuration. It is a inhibitor of gamma-glutamylcysteine synthetase and glutathione (GSH) biosynthesis and is capable of enhancing the apoptotic effects of several chemotherapeutic agents. It has the role of ferroptosis inducer. It has the role of EC 6.3.2.2 (glutamate--cysteine ligase) inhibitor. It is also related to or classified as 2-amino-4-(S-butylsulfonimidoyl)butanoic acid .
The molecule <smiles>C1[C@@H](N=C(S1)C2=NC3=C(S2)C=C(C=C3)O)C(=O)O</smiles> is a 1,3-thiazolemonocarboxylic acid consisting of 3,5-dihydrothiophene-4-carboxylic acid having a 6-hydroxybenzothiazol-2-yl group at the 2-position. It has a role as a luciferin. It is a member of benzothiazoles, a 1,3-thiazolemonocarboxylic acid and an imidothioate. It is a conjugate acid of a Photinus luciferin(1-). It is an enantiomer of an ent-Photinus luciferin.
The molecule <smiles>c1cc2C=Cc3cccc(c1)c23</smiles> is A ortho- and peri-fused tricyclic hydrocarbon that occurs in coal tar. It is also related to or classified as ortho- and peri-fused polycyclic arene, acenaphthylenes, ortho- and peri-fused tricyclic hydrocarbon.
The molecule <smiles>C(=O)([C@@H](N)CCCCNCCC(O)=O)O</smiles> is n(6)-(2-Carboxyethyl)lysine with L configuration at the alpha carbon. It is also related to or classified as N(6)-(2-carboxyethyl)lysine .
The molecule <smiles>CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(O)=O)c(Cl)c2)c2ncn(C(C)C)c2n1</smiles> is purvalanol B. It has the role of protein kinase inhibitor. It is also related to or classified as purvalanol.
The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])OS([O-])(=O)=O)[H])(CC[C@]4([H])[C@@H](CCC(NCC([O-])=O)=O)C)[H])C)O)[H])C</smiles> is A steroid sulfate oxoanion obtained by deprotonation of the carboxylic acid and sulfate functions of glycocholic acid 7-sulfate; major species at pH 7.3. Its functional parent is glycocholate. It is also related to or classified as steroid sulfate oxoanion.
The molecule <smiles>C[C@H](O)[C@@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O</smiles> is dianion of L-fuculose 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1=CC(=CC(=C1)N=NC2=C(C=C(C=C2)N)N)N=NC3=C(C=C(C=C3)N)N</smiles> is a bis(azo) compound that is 1,1'-(1,3-phenylene)bis(diazene) in which both azene hydrogens are replaced by 2,4-diaminophenyl groups. A metachromatic dye which stains acid mucins yellow. It is also a constituent of Papanicolaou's EA solutions, used for cervical, and other smears. Its dihydrochloride salt is also a biological dye known as Bismark brown Y. It has a role as a fluorochrome and a histological dye. It is a bis(azo) compound, a member of azobenzenes, a tetramine and a substituted aniline.
The molecule <smiles>ClC(F)(F)C(F)(F)F</smiles> is 1-Chloro-1,1,2,2,2-pentafluoroethane. It is also related to or classified as organochlorine compound . It is also related to or classified as organofluorine compound .
The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCS([O-])(=O)=O</smiles> is an organosulfonate oxoanion that is the conjugate base of taurocholic acid. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite.  It is also related to or classified as organosulfonate oxoanion . It is also related to or classified as cholanic acid conjugate anion.
The molecule <smiles>P(OC[C@@H](COCCCCCCCCCCCCCCCC)OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(=O)(OCC[N+](C)(C)C)[O-]</smiles> is A 1-O-alkyl-2-O-arachidonoyl-sn-glycero-3-phosphocholine where the alkyl group is specified as hexadecyl. It is also related to or classified as 1-O-alkyl-2-O-arachidonoyl-sn-glycero-3-phosphocholine . It is also related to or classified as phosphatidylcholine O-36:4 .
The molecule <smiles>NC(CCCCNCCC(O)=O)C(O)=O</smiles> is A lysine derivative in which the N(epsilon) of the amino acid carries a 2-carboxyethyl group. It is also related to or classified as lysine derivative, non-proteinogenic alpha-amino acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)O)O</smiles> is a 3-hydroxy fatty acid that is hexacosanoic (cerotic) acid substituted at position 3 by a hydroxy group; a component of bacterial lipopolysaccharides. It is a 3-hydroxy monocarboxylic acid and a 3-hydroxy fatty acid. It derives from a hexacosanoic acid.
The molecule <smiles>NC1=NC=NC2=C1N=C(O)N2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A purine ribonucleoside 5'-triphosphate that is ATP carrying a hydroxy group at position 8. Its functional parent is ATP. It is also related to or classified as purine ribonucleoside 5'-triphosphate.
The molecule <smiles>COC(=O)[C@H]1[C@@H](C=CC2=C1C(=O)C3=C(C=C(C=C3O2)CO)O)O</smiles> is a member of the class of xanthones that is methyl (1S)-2,9-dihydro-1H-xanthene-1-carboxylate substituted by hydroxy groups at positions 2 and 8, a hydroxymethyl group at position 6 and an oxo group at position 9. It has been isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite and an antioxidant. It is a member of xanthones, a member of phenols, an aromatic primary alcohol, a methyl ester and a secondary alcohol.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])OS([O-])(=O)=O)[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)[H])C</smiles> is A steroid sulfate oxoanion obtained by deprotonation of the carboxylic acid and sulfate functions of chenodeoxycholic acid 7-sulfate; major species at pH 7.3. Its functional parent is chenodeoxycholate. It is also related to or classified as steroid sulfate oxoanion.
The molecule <smiles>O1C([C@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C=4C=C(O[C@@H]5O[C@H]([C@H](O)C(O)C5O)C)C(O)=C(O)C4)CO</smiles> is Myricetin 3-galactoside-3'-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1[C@@]2([C@@](C(CC1)(C)C)(CC[C@]3([C@]2(CC[C@@]4([C@@]3(CC=5C4=C(C=C(C5O)O)C(O)=O)[H])C)[H])C)[H])C</smiles> is meroterpenoid from Scytonema sp. cyanobacteria. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCCC/C=C\\CCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])O</smiles> is a 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-(10Z-heptadecenoyl)-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C=3OC(=C(O)C(=O)C3C(O)=C2)C4=CC(OC)=C(O)C=C4)COC(=O)C</smiles> is Limocitrin 7-(6''-acetylglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[Li+].F[P-](F)(F)(F)(F)F</smiles> is an inorganic lithium salt having hexafluorophosphate(1-) as the counterion. It is an electrolyte used in lithium-ion batteries. It is also related to or classified as lithium salt.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@@]4(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O</smiles> is A linear amino tetrasaccharide consisting of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-glucosyl and N-acetyl-beta-D-galactosamine residues linked sequentially (2->6), (1->4) and (1->6). It is also related to or classified as glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>C[C@@H](C(=O)O)NC(=O)[C@@H](C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)CO)O</smiles> is an L-alanine derivative consisting of an N-acetyl-D-muramoyl group attached to L-alanine via an amide linkage. It is a glyco-amino acid and a L-alanine derivative. It is a conjugate acid of a N-acetyl-D-muramoyl-L-alaninate.
The molecule <smiles>C(O)C(=O)[C@@H](O)[C@@H](O)CO</smiles> is L-ribulose. It has the role of Escherichia coli metabolite. It is also related to or classified as ribulose .
The molecule <smiles>CC1(C)[C@H]2CC[C@]1(CS([O-])(=O)=O)C(=O)C2</smiles> is the R enantiomer of camphorsulfonate. It is also related to or classified as camphorsulfonate anion .
The molecule <smiles>[Na+].[Na+].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]OB1O[B-]2(O[H])OB(O[H])O[B-](O[H])(O1)O2</smiles> is A hydrate that is the octahydrate form of disodium tetraborate.  It is also related to or classified as mineral . It is also related to or classified as hydrate.
The molecule <smiles>[H][C@]1(CC[C@@H](C)[C@@]2([H])CC=C(C)C=C12)[C@@H](C)CCC=C(C)C</smiles> is A diterpene from Leucophyllum frutescens. It has the role of plant metabolite.  It is also related to or classified as diterpene . It is also related to or classified as hexahydronaphthalenes, olefinic compound.
The molecule <smiles>COC1=C(C=C2C(=C1)[C@]34CCN5[C@]3(C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)O)OC</smiles> is a monoterpenoid indole alkaloid that is brucine in which the hydrogen at position 16 has been replaced by a hydroxy group. It has a role as a plant metabolite and a human xenobiotic metabolite. It is a delta-lactam, a hemiaminal, a monoterpenoid indole alkaloid, an organic heteroheptacyclic compound and an aromatic ether. It derives from a brucine.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])OS([O-])(=O)=O)[H])(CC[C@@]4([C@@H](CCC(NCCS(=O)(=O)[O-])=O)C)[H])[H])C)[H])C</smiles> is A steroid sulfate oxoanion obtained by deprotonation of the carboxylic acid and sulfate functions of taurochenodeoxycholic acid 7-sulfate; major species at pH 7.3. Its functional parent is taurochenodeoxycholate. It is also related to or classified as steroid sulfate oxoanion.
The molecule <smiles>CSCC[C@H]([NH3+])C(O)=O</smiles> is the L-enantiomer of methioninium. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of L-methionine. It is also related to or classified as methioninium .
The molecule <smiles>C1(=CC2=C(C(=C1C(=O)C(=C)C=3C=CC=CC3O)OC)OCO2)OC</smiles> is A member of the class of benzodioxoles that is 1,3-benzodioxole which is substituted at positions 5 by  a 2-(2-hydroxyphenyl)-3-oxoprop-1-en-3-yl group and at positions 4 and 6 by methoxy groups. A very rare type of isoflavonoid-related 1,2-diaryl-2-propenone found in Dysphania glomulifera (red crumbweed) and D. littoralis, the enone moiety is particularly reactive, undergoing ready Michael addition of water and methanol. Biliatresone has been found to cause extrahepatic biliary atresia (obliteration or discontinuity of the extrahepatic biliary system, resulting in obstruction to bile flow) in a zebrafish model. It has the role of toxin. It has the role of plant metabolite. 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 aromatic ether, benzodioxoles, aromatic ketone.
The molecule <smiles>COC(=O)[C@@H](N)CCCCN</smiles> is the L-lysyl ester formed by conjugating L-lysine with methanol. It is also related to or classified as L-lysyl ester.
The molecule <smiles>C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C</smiles> is a microcystin consisting of D-alanyl, L-leucyl, (3S)-3-methyl-D-beta-aspartyl,L-arginyl, 2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl, D-gamma-glutamyl, and 2,3-didehydro-N-methylalanyl residues joined into a 25-membered macrocycle. Produced by the cyanobacterium Microcystis aeruginosa, it is the most studied of the microcystins. It has a role as a bacterial metabolite, an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor, a xenobiotic and an environmental contaminant.
The molecule <smiles>OC(Cc1c[nH]c2ccccc12)C([O-])=O</smiles> is A 2-hydroxy carboxylate that is the conjugate base of 3-(indol-3-yl)lactic acid. It has the role of human metabolite. Its functional parent is lactate. It is also related to or classified as 2-hydroxy carboxylate .
The molecule <smiles>O1[C@@H]([C@H]([C@@H]([C@@H]([C@H]1OC)OC)O)NC([C@H](CCO)O)=O)C</smiles> is an N-acyl-hexosamine that is the methyl alpha-glycoside of the terminal moiety, and presumed antigenic determinant, of the O-specific polysaccharide of Vibrio cholerae O:1, serotype Ogawa. It has the role of epitope. Its functional parent is alpha-D-mannose. It is also related to or classified as N-acyl-hexosamine . It is also related to or classified as methyl mannoside.
The molecule <smiles>CC(=O)c1ccccc1</smiles> is A methyl ketone that is acetone in which one of the methyl groups has been replaced by a phenyl group. It has the role of xenobiotic. It has the role of photosensitizing agent. It has the role of animal metabolite. It is also related to or classified as acetophenones.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is an amino disaccharide consisting at the non-reducing end of a beta-D-galactosyl residue joined through a (1->3) glycosidic linkage to N-acetyl-6-O-sulfo-beta-D-galactose. It is also related to or classified as amino disaccharide, glucosamine oligosaccharide, oligosaccharide sulfate, carbohydrates and carbohydrate derivatives.
The molecule <smiles>COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)[O-])O)O)O</smiles> is conjugate base of biochanin A 7-O-(6-O-malonyl-beta-D-glucoside). It is a 3-oxo monocarboxylic acid anion and a flavonoid oxoanion. It is a conjugate base of a biochanin A 7-O-(6-O-malonyl-beta-D-glucoside). It is a conjugate acid of a biochanin A 7-O-beta-D-glucoside 6''-O-malonate(2-).
The molecule <smiles>[Ca++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O</smiles> is the calcium salt of D-gluconic acid. It has the role of nutraceutical. It is also related to or classified as calcium salt.
The molecule <smiles>O=C1[C@@H]([C@@H](CC1)CC(O)=O)C/C=C\CC</smiles> is (3S,7R)-iso-jasmonic acid. Its functional parent is jasmonic acid. It is also related to or classified as Jasmonate derivatives, oxo monocarboxylic acid.
The molecule <smiles>[C@@H](COCCCCCCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])O</smiles> is A 1-alkyl-sn-glycero-3-phosphocholine in which the alkyl group is specified as octadecyl. It is also related to or classified as 1-alkyl-sn-glycero-3-phosphocholine . It is also related to or classified as organic molecular entity.
The molecule <smiles>[S+]12[Fe-]3[S+]4[Fe-]1[S+]1[Fe-]2[S+]3[Fe-]41</smiles> is an Fe4S4 iron-sulfur cluster in which each sulfur is attached to three of the iron atoms. It has the role of cofactor. It is also related to or classified as Fe4S4 iron-sulfur cluster.
The molecule <smiles>[Na+].[O-]C(=O)CS[Sb]1OC(=O)CS1</smiles> is antimony sodium thioglycollate. It has the role of schistosomicide drug. It is also related to or classified as antimony molecular entity.
The molecule <smiles>C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@]([C@@H]([C@H]2O)OS([O-])(=O)=O)([C@@]4([H])[C@@](CC3)(C)[C@](CC4)([C@@H](CCC([O-])=O)C)[H])[H])[H])C)[H])O</smiles> is A steroid sulfate oxoanion obtained by deprotonation of the carboxylic acid and sulfate functions of alpha-muricholic acid 7-sulfate; major species at pH 7.3. Its functional parent is alpha-muricholate. It is also related to or classified as steroid sulfate oxoanion.
The molecule <smiles>CCCCCCC(=O)O[C@H](COC(=O)CCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a 1-hexanoyl-2-acyl-sn-glycero-3-phosphocholine in which the acyl group at position 2 is specified as heptanoyl. It is a phosphatidylcholine 13:0 and a 1-hexanoyl-2-acyl-sn-glycero-3-phosphocholine. It derives from a heptanoic acid and a hexanoic acid.
The molecule <smiles>S(O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](NC(=O)C)[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O[C@H]4[C@H](O)[C@@H](O)C(O[C@@H]4CO)O)O[C@@H]([C@@H]2O)CO)O[C@@H]([C@@H]1O)CO)(O)(=O)=O</smiles> is [(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-Acetamido-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>CSCC[C@H](N)C([O-])=O</smiles> is the L-enantiomer of  methioninate. It has the role of Saccharomyces cerevisiae metabolite. It has the role of plant metabolite. It has the role of Escherichia coli metabolite. It is also related to or classified as methioninate .
The molecule <smiles>N1(C2=C(C(NC(=N2)N)=O)N=C1)[C@@H]3O[C@H](COP(OP(O[C@@H]4[C@H](C=C([C@H](O4)C)N)O)(O)=O)(O)=O)[C@H]([C@H]3O)O</smiles> is A GDP-hexose having 4-amino-3,4,6-trideoxy-alpha-D-threo-hex-3-enopyranose as the hexose fragment. It is a conjugate acid of GDP-4-amino-3,4,6-trideoxy-alpha-D-threo-hex-3-enopyranose(2-). It is also related to or classified as GDP-hexose .
The molecule <smiles>CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc12</smiles> is 7-Chloro-1H-1,5-benzodiazepine-2,4(3H,5H)-dione in which the hydrogen attached to the nitrogen at position 1 is substituted by a methyl group, whilst that attached to the other nitrogen is substituted by a phenyl group. It is used for the short-term management of acute anxiety and as an adjunct in the treatment of epilepsy in association with other antiepileptics. It has the role of anxiolytic drug. It has the role of anticonvulsant. It has the role of GABA modulator.  It is also related to or classified as organochlorine compound . It is also related to or classified as 1,4-benzodiazepinone.