mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(=O)([C@@H](N)CC=1C=CC(=CC1)O)N[C@H](C(=O)O)CO</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-serine. Its functional parent is L-serine. Its functional parent is L-tyrosine. It is also related to or classified as dipeptide .
The molecule <smiles>O[Bi]1Oc2cc(cc(O)c2O1)C(O)=O</smiles> is bismuth subgallate. It has the role of astringent. It is also related to or classified as bismuth coordination entity.
The molecule <smiles>[H]C(=O)[C@H](NS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H](O)COS([O-])(=O)=O</smiles> is dianion of 2-N,6-O-disulfo-D-glucosamine arising from deprotonation of both sulfate OH groups; major species at pH 7.3. It is also related to or classified as organosulfate oxoanion .
The molecule <smiles>O1CC(=NC=C1)C(O)=O</smiles> is Codopiloic acid. It is also related to or classified as azetidine-2-carboxylic acid . It is also related to or classified as organonitrogen heterocyclic compound.
The molecule <smiles>C(=O)([C@@H](N)CC=1C=CC(=CC1)O)N2[C@H](C(=O)O)CCC2</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-proline. Its functional parent is L-proline. Its functional parent is L-tyrosine. It is also related to or classified as dipeptide .
The molecule <smiles>O(C(=O)CCCCCCCCCCCCC=CCCCCC)C/C(/C)=C\C#N</smiles> is 3-O-14,15-Eicosylenoyl-1-cyano-2-methyl-1,2-propene. It is also related to or classified as nitrile . It is also related to or classified as fatty acid ester .
The molecule <smiles>O[C@H]1[C@@]([C@@]2([C@](C3[C@](CC2)([C@@]4(C(=CC3OC)C(C(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC4)(C)C)[H])C)(C1)C)C)([C@@H](CCC=C(C)C)C)[H]</smiles> is Hebevinoside IV.  It is also related to or classified as glycoside . It is also related to or classified as cucurbitacin.
The molecule <smiles>C(=O)([C@@H](N)CC=1C=CC(=CC1)O)N[C@H](C(=O)O)CC(=O)O</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-aspartic acid. Its functional parent is L-aspartic acid. Its functional parent is L-tyrosine. It is also related to or classified as dipeptide .
The molecule <smiles>[Cr++]</smiles> is chromium(2+). It is also related to or classified as monoatomic dication . It is also related to or classified as chromium cation, divalent metal cation.
The molecule <smiles>[C@@]1(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])(C(O)=O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCC=CCCCCCCCC)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O</smiles> is A sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is octadec-9-enoyl. A synthetic modification of the natural ganglioside GM2. It is also related to or classified as sialotriaosylceramide.
The molecule <smiles>[H][C@]12CN3C(=O)CCC[C@]3([H])[C@]([H])(C[NH+]3CCCC[C@@]13[H])C2</smiles> is an organic cation that is the conjugate acid of lupanine, arising from protonation of the tertiary amino function; major species at pH 7.3. It is a conjugate acid of lupanine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1</smiles> is A tocopherol in which the chroman-6-ol core is substituted by methyl groups at positions 5 and 8. While it is found in low concentrations in many vegetable oils, only cottonseed oil contains significant amounts. It has the role of plant metabolite. It has the role of food component. It is also related to or classified as tocopherol . It is also related to or classified as vitamin E.
The molecule <smiles>C(=O)([C@@H](N)CC=1C=CC(=CC1)O)N[C@H](C(=O)O)CC(=O)N</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-asparagine. Its functional parent is L-asparagine. Its functional parent is L-tyrosine. It is also related to or classified as dipeptide .
The molecule <smiles>Oc1ccc(cc1)-c1coc2cc([O-])ccc2c1=O</smiles> is A flavonoid oxoanion obtained by deprotonation of the 7-hydroxy group of daidzein. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor. It has the role of antineoplastic agent. It has the role of plant metabolite. It has the role of phytoestrogen. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>OC(=O)CC(=O)Nc1ccc(Cl)c(Cl)c1</smiles> is A dicarboxylic acid monoamide that is the mono-(3,4-dichloroanilide) of malonic acid. Its functional parent is malonamic acid. It is a conjugate acid of N-(3,4-dichlorophenyl)malonamate. It is also related to or classified as dichlorobenzene . It is also related to or classified as monocarboxylic acid, dicarboxylic acid monoamide.
The molecule <smiles>[C@@]1(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])(C(O)=O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O</smiles> is A sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is tetracosanoyl. A synthetic modification of the natural ganglioside GM2. It is also related to or classified as sialotriaosylceramide.
The molecule <smiles>NC(=O)CCC([NH3+])C(O)=O</smiles> is an alpha-amino-acid cation that is the conjugate acid of glutamine, arising from protonation of the amino group. It is a conjugate acid of glutamine. It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>O[C@@H]1[C@@]2([C@]([C@]3([C@@]([C@@]4(C(=CC3)C[C@@H](O)CC4)C)(CC2)[H])[H])(CC1=O)[H])C</smiles> is 16-Oxoandrostenediol. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C(=O)([C@@H](N)CC1=CNC2=C1C=CC=C2)N[C@H](C(=O)O)[C@@H](C)O</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-tryptophan with the amino group of L-threonine. Its functional parent is L-tryptophan. Its functional parent is L-threonine. It is also related to or classified as dipeptide .
The molecule <smiles>O(C1=CC=C(CC(=O)C(OC)=O)C=C1)C</smiles> is Methyl 3-(4-methoxyphenyl)-2-oxopropanoate. Its functional parent is pyruvic acid. It is also related to or classified as 2-oxo monocarboxylic acid .
The molecule <smiles>C(=O)([C@@H](N)CC1=CNC2=C1C=CC=C2)N3[C@H](C(=O)O)CCC3</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-tryptophan with the amino group of L-proline. Its functional parent is L-tryptophan. Its functional parent is L-proline. It is also related to or classified as dipeptide .
The molecule <smiles>S(OC1C(O)C(OC(OC2=CC(=CC(O)=C2)/C=C\C3=CC=C(O)C=C3)C1O)CO)(O)(=O)=O</smiles> is (Z)-Resveratrol 3-(3''-sulfoglucoside). It is also related to or classified as glycoside . It is also related to or classified as stilbenoid.
The molecule <smiles>C(=O)([C@@H](N)CC1=CNC2=C1C=CC=C2)N[C@H](C(=O)O)[C@@H](C)CC</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-tryptophan with the amino group of L-isoleucine. Its functional parent is L-tryptophan. Its functional parent is L-isoleucine. It is also related to or classified as dipeptide .
The molecule <smiles>C(=O)([C@@H](N)CC1=CNC2=C1C=CC=C2)N[C@H](C(=O)O)CC(=O)N</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-tryptophan with the amino group of L-asparagine. Its functional parent is L-tryptophan. Its functional parent is L-asparagine. It is also related to or classified as dipeptide .
The molecule <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O</smiles> is trianion of UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine(3-) arising from deprotonation of diphosphate and carboxy groups and protonation of the side-chain amino group of the lysyl residue; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion, peptide anion.
The molecule <smiles>OC(CCCCCC(O)=O)/C=C/C=C\C/C=C\C=C\C(O)C/C=C\CC</smiles> is 7(S),17(S)-dihydroxy-8(E),10(Z),13(Z),15(E),19(Z)-Docosapentaenoic Acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>O1C2(C1(C(=O)C=3C(C2=O)=CC=CC3)C4=CC=CC=C4)CC(O)=O</smiles> is 2-Carboxymethyl-3-phenyl-2,3-epoxy-1,4-naphthoquinone. It is also related to or classified as benzenes, naphthalenes, ring assembly.
The molecule <smiles>C(=O)([C@@H](N)[C@H](O)C)N[C@H](C(=O)O)[C@@H](C)CC</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-threonine with the amino group of L-isoleucine. Its functional parent is L-threonine. Its functional parent is L-isoleucine. It is also related to or classified as dipeptide .
The molecule <smiles>O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C</smiles> is 3alpha,17alpha-Dihydroxy-5beta-androstane. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>O1C(C=CC=2C=3N(C4=C(C(=O)C3C(O)=CC12)C=CC(OC)=C4O)C)(C)C</smiles> is 2',2'-Dimethyl(pyrano-5',6':3:4)-1,5-dihydroxy-6-methoxy-10-methylacridone. Its functional parent is acridone. It is also related to or classified as acridines.
The molecule <smiles>C(=O)([C@@H](N)CO)N[C@H](C(=O)O)CC1=CNC2=C1C=CC=C2</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-serine with the amino group of L-tryptophan. Its functional parent is L-tryptophan. Its functional parent is L-serine. It is also related to or classified as dipeptide .
The molecule <smiles>O=C(CCc1ccccc1)c1ccccc1</smiles> is A member of the class of dihydrochalcones that is acetophenone in which one of the hydrogens of the methyl group is replaced by a benzyl group. It has the role of plant metabolite. It is also related to or classified as dihydrochalcones.
The molecule <smiles>[C@@H](NC([C@H]1NCCC1)=O)(C(=O)O)CCSC</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-proline with the amino group of L-methionine. Its functional parent is L-methionine. Its functional parent is L-proline. It is also related to or classified as dipeptide .
The molecule <smiles>[C@H](OC(CCCCCCC/C=C\CCCCCCCC)=O)(COP(OCC(COP(OC[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(CCCCCCC/C=C\CCCCCCCC)=O)([O-])=O)O)([O-])=O)COC(CCCCCCC/C=C\CCCCCCCC)=O</smiles> is 1,1',2-trioleoyl-2'-palmitoyl-cardiolipin(2-). Its functional parent is oleate. Its functional parent is hexadecanoate. It is also related to or classified as cardiolipin 70:3(2-) .
The molecule <smiles>O(C(C(O)C)C1=C(OC(=O)C(CC)C)C=CC(OC)=C1)CC</smiles> is 2-(1-Ethoxy-2-hydroxy)propyl-4-methoxyphenol-2-methyl-butyrate. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>C(=O)([C@@H](N)CC1=CC=CC=C1)N[C@H](C(=O)O)CCCCN</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-phenylalanine with the amino group of L-lysine. Its functional parent is L-phenylalanine. Its functional parent is L-lysine. It is also related to or classified as dipeptide .
The molecule <smiles>[H][C@]1(Nc2c(N[C@H]1C)nc(N)[nH]c2=O)[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1</smiles> is trianion of 5,6,7,8-tetrahydromethanopterin arising from deprotonation of carboxy and phosphate OH groups; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C(=O)([C@@H](N)CCSC)N[C@H](C(=O)O)CC(=O)N</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-methionine with the amino group of L-asparagine. Its functional parent is L-methionine. Its functional parent is L-asparagine. It is also related to or classified as dipeptide .
The molecule <smiles>[H][C@]12C[C@@H](O)[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCCC(C)C)[C@@]1(C)CCC(=O)C2</smiles> is A 3-oxo-5beta-steroid that is 5beta-cholestan-3-one bearing an additional hydroxy substituent at position 7alpha. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as 3-oxo-5beta-steroid . It is also related to or classified as 7alpha-hydroxy steroid .
The molecule <smiles>[H]OCl(=O)=O</smiles> is chloric acid. It is a conjugate acid of chlorate. It is also related to or classified as chlorine oxoacid.
The molecule <smiles>N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)[C@@H](C)CC</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-isoleucine with the amino group of L-threonine. Its functional parent is L-threonine. Its functional parent is L-isoleucine. It is also related to or classified as dipeptide .
The molecule <smiles>[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@@H](O)CC[C@]4(C=O)[C@@]3([H])CC[C@]12C)C1=COC(=O)C=C1</smiles> is hellebrigenin. It has the role of autophagy inducer. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of antileishmanial agent. It has the role of animal metabolite. It has the role of plant metabolite. Its functional parent is 5beta-bufanolide.   It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as steroid aldehyde, steroid lactone, 14beta-hydroxy steroid, 19-oxo steroid, 5beta-hydroxy steroid.
The molecule <smiles>O=[Bi]OC(=O)O[Bi]=O</smiles> is bismuth subcarbonate. Its functional parent is carbonic acid. It is also related to or classified as bismuth coordination entity, one-carbon compound.
The molecule <smiles>N[C@H](C(=O)N[C@H](C(=O)O)CCCCN)[C@@H](C)CC</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-isoleucine with the amino group of L-lysine. Its functional parent is L-isoleucine. Its functional parent is L-lysine. It is also related to or classified as dipeptide .
The molecule <smiles>[H]OB(O[H])O[H]</smiles> is boric acid. It has the role of astringent. It is a conjugate acid of dihydrogenborate. It is also related to or classified as boric acids.
The molecule <smiles>[H][Sn](CCCC)(CCCC)CC(O)CC</smiles> is A 1-stannylbutan-2-ol carrying two butyl groups on the tin atom. It is also related to or classified as 1-stannylbutan-2-ols.
The molecule <smiles>N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)[C@@H](C)CC</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-isoleucine with the amino group of L-aspartic acid. Its functional parent is L-aspartic acid. Its functional parent is L-isoleucine. It is also related to or classified as dipeptide .
The molecule <smiles>O(C(C(O)C)C1=C(O)C=CC(OC)=C1)CC</smiles> is 2-(1-Ethoxy-2-hydroxy)propyl-4-methoxyphenol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>[V+]</smiles> is vanadium(1+). It is also related to or classified as monoatomic monocation . It is also related to or classified as vanadium cation.
The molecule <smiles>C(=O)([C@@H](N)CC=1N=CNC1)N[C@H](C(=O)O)CC=2C=CC=CC2</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-histidine with the amino group of L-phenylalanine. Its functional parent is L-histidine. Its functional parent is L-phenylalanine. It is also related to or classified as dipeptide .
The molecule <smiles>C(=O)([C@@H](N)CC=1N=CNC1)N[C@H](C(=O)O)[C@@H](C)CC</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-histidine with the amino group of L-isoleucine. Its functional parent is L-histidine. Its functional parent is L-isoleucine. It is also related to or classified as dipeptide .
The molecule <smiles>[H][C@]12NC3=C(N[C@@]1([H])C1=C(S[Mo]4(=O)(SC5=C(S4)[C@]4([H])NC6=C(N[C@]4([H])O[C@@H]5COP([O-])(=O)OP([O-])(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N4C=NC5=C4N=C(N)NC5=O)N=C(N)NC6=O)S1)[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC4=C1N=C(N)NC4=O)O2)C(=O)NC(N)=N3</smiles> is an organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of molybdate-bis(molybdopterin guanine dinucleotide); major species at pH 7.3. It is also related to or classified as Mo-molybdopterin cofactor, organophosphate oxoanion.
The molecule <smiles>[C@H](OC(CCCCCCC/C=C\CCCCCCCC)=O)(COP(OCC(COP(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)COC(CCCCCCC/C=C\CCCCCCCC)=O)([O-])=O)O)([O-])=O)COC(CCCCCCC/C=C\CCCCCCCC)=O</smiles> is 1,1',2-trioleoyl-2'-palmitoleoyl-cardiolipin(2-). Its functional parent is oleate. Its functional parent is palmitoleate. It is also related to or classified as cardiolipin 70:4(2-) .
The molecule <smiles>C(=O)([C@@H](N)CCC(=O)O)N[C@H](C(=O)O)[C@@H](C)CC</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-glutamic acid with the amino group of L-isoleucine. Its functional parent is L-glutamic acid. Its functional parent is L-isoleucine. It is also related to or classified as dipeptide .
The molecule <smiles>[C@H](OC(CCCCCCC/C=C\CCCCCCCC)=O)(COP(OCC(COP(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(CCCCCCC/C=C\CCCCCCCC)=O)([O-])=O)O)([O-])=O)COC(CCCCCCC/C=C\CCCCCCCC)=O</smiles> is 1,1',2-trioleoyl-2'-linoleoyl-cardiolipin(2-). Its functional parent is linoleate. Its functional parent is oleate. It is also related to or classified as cardiolipin 72:5(2-) .
The molecule <smiles>NC(=O)C[C@@H]([NH3+])C([O-])=O</smiles> is A D-alpha-amino acid zwitterion that is D-asparagine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is also related to or classified as D-alpha-amino acid zwitterion .
The molecule <smiles>C(=O)([C@@H](N)CCC(=O)O)N[C@H](C(=O)O)CCC(=O)N</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-glutamic acid with the amino group of L-glutamine. Its functional parent is L-glutamic acid. Its functional parent is L-glutamine. It is also related to or classified as dipeptide .
The molecule <smiles>CN(C(=O)C1=CC2=C(OC(F)(F)O2)C=C1)C1=CC=CC(C(=O)NC2=C(Br)C=C(C=C2OC(F)F)C(F)(C(F)(F)F)C(F)(F)F)=C1F</smiles> is A benzamide resulting from the formal condensation of the carboxy group of 3-{[(2,2-difluoro-1,3-benzodioxol-5-yl)carbonyl](methyl)amino}-2-fluorobenzoic acid with the amino group of 2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline. It is an insecticide developed by Jiangsu Yangnong Chemical Co., Ltd. It is also related to or classified as secondary carboxamide . It is also related to or classified as tertiary carboxamide .      It is also related to or classified as monofluorobenzenes . It is also related to or classified as benzamides, aromatic ether, bromobenzenes, benzodioxoles, organofluorine insecticide.
The molecule <smiles>N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CCC(=O)N</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-glutamine with the amino group of L-valine. Its functional parent is L-valine. Its functional parent is L-glutamine. It is also related to or classified as dipeptide .
The molecule <smiles>O1C(C1)(COC(=O)C(CC)C)C2=C(OC(=O)C(C)C)C=C(C=C2)C</smiles> is 3-(2-Methylpropanoyloxy)-8-(2-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>OC(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1</smiles> is A organochlorine compound comprising acetic acid having two 4-chlorophenyl substituents attached at the 2-position. Its functional parent is acetic acid. It is also related to or classified as monocarboxylic acid, monochlorobenzenes.
The molecule <smiles>N[C@H](C(=O)N[C@H](C(=O)O)CC=1C=CC(=CC1)O)CCC(=O)N</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-glutamine  with the amino group of L-tyrosine. Its functional parent is L-tyrosine. Its functional parent is L-glutamine. It is also related to or classified as dipeptide .
The molecule <smiles>OC(=O)\C=C\C=C\C=C\CCCCCCCCCCCCCCCCCCCCCC</smiles> is Nonacosa-trienoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>N[C@H](C(=O)N[C@H](C(=O)O)CC1=CNC2=C1C=CC=C2)CCC(=O)N</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-glutamine with the amino group of  L-tryptophan. Its functional parent is L-tryptophan. Its functional parent is L-glutamine. It is also related to or classified as dipeptide .
The molecule <smiles>CC(C)C(\C([O-])=O)=C\C([O-])=O</smiles> is dicarboxylate anion of 2-isopropylmaleic acid; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>N[C@H](C(=O)N[C@H](C(=O)O)CC=1C=CC=CC1)CCC(=O)N</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-glutamine with the amino group of L-phenylalanine. Its functional parent is L-phenylalanine. Its functional parent is L-glutamine. It is also related to or classified as dipeptide .
The molecule <smiles>[H][C@]12NC3=C(N[C@@]1([H])C1=C(S[Mo]4(=O)(SC5=C(S4)[C@]4([H])NC6=C(N[C@]4([H])O[C@@H]5COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N4C=NC5=C4N=C(N)NC5=O)N=C(N)NC6=O)S1)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC4=C1N=C(N)NC4=O)O2)C(=O)NC(N)=N3</smiles> is an Mo-molybdopterin cofactor comprising two molecules of molybdopterin guanine dinucleotide attached via their sulfur atoms to a central Mo(=O) moiety. It is a conjugate acid of Mo(=O)-bis(molybdopterin guanine dinucleotide)(4-). It is also related to or classified as Mo-molybdopterin cofactor, molybdopterin dinucleotide.
The molecule <smiles>COc1ccc(cc1)C1COc2cc(O)cc(O)c2C1=O</smiles> is A hydroxyisoflavanone that is the 2,3-dihydro derivative of biochanin A. It has the role of metabolite. It has the role of antifungal agent. Its functional parent is biochanin A. It is a conjugate acid of 2,3-dihydrobiochanin A(1-). It is also related to or classified as hydroxyisoflavanone, methoxyisoflavanone.
The molecule <smiles>CCC[C@H](O)CC(=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 acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxyhexanoyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CCC(=O)N</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-glutamine with the amino group of L-leucine. Its functional parent is L-leucine. Its functional parent is L-glutamine. It is also related to or classified as dipeptide .
The molecule <smiles>O1C(C(O)(C)C)CC2=C1N(C3=C(C2=O)C=C(O)C=C3)C</smiles> is Ribaline. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound, oxacycle.
The molecule <smiles>N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)N)CCC(=O)N</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-glutamine with the amino group of  L-asparagine. Its functional parent is L-asparagine. Its functional parent is L-glutamine. It is also related to or classified as dipeptide .
The molecule <smiles>O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C7[C@]2(CC[C@H](O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)CO)C7(C)C)[H])[H])C</smiles> is Siamenoside I.  It is also related to or classified as glycoside . It is also related to or classified as cucurbitacin.