mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A phosphatidylcholine O-42:4 in which the alkyl and acyl group specified at positions 1 and 2 are icosyl and (7Z,10Z,13Z,16Z)-docosatetraenoyl respectively. Its functional parent is all-cis-docosa-7,10,13,16-tetraenoic acid. It is also related to or classified as PC(O-20:0/22:4) . It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine . It is also related to or classified as phosphatidylcholine O-42:4 .
The molecule <smiles>Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O</smiles> is A trihydroxyanthraquinone derived from anthracene by substitution with oxo groups at C-9 and C-10 and with hydroxy groups at C-1, C-2 and C-4. It has the role of biological pigment. It has the role of plant metabolite. It has the role of histological dye. It is also related to or classified as trihydroxyanthraquinone.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCCCCCC</smiles> is A phosphatidylcholine O-42:1 in which the alkyl and acyl groups specified at positions 1 and 2 are icosyl and (11Z)-docosenoyl respectively. Its functional parent is cetoleic acid. It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine . It is also related to or classified as phosphatidylcholine O-42:1 .
The molecule <smiles>Oc1ccc(Br)cc1-c1cc(-c2ccccc2)c(C#N)c(=O)[nH]1</smiles> is A member of the class of pyridones that is 2-pyridone carrying cyano, phenyl and 3-bromo-6-hydroxyphenyl substituents at positions 3, 4 and 6 respectively. It is also related to or classified as nitrile . It is also related to or classified as bromophenol, pyridone.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OC(=O)c2ccccc2O)[C@@H](O)[C@H]1O</smiles> is an acyclic mixed acid anhydride that results from the formal condensation of the phosphoryl group of AMP with the carboxyl group of 2-hydroxybenzoic acid. Its functional parent is adenosine 5'-monophosphate. Its functional parent is salicylic acid. It is a conjugate acid of 2-hydroxybenzoyl-AMP(1-). It is also related to or classified as purine ribonucleoside 5'-monophosphate, acyclic mixed acid anhydride.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2ccccc2O)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 2-hydroxybenzoyl-AMP; the major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC</smiles> is A phosphatidylcholine O-42:3 in which teh alkyl and acyl groups specified at positions 1 and 2 are tetracosyl and (6Z,9Z,12Z)-octadecatrienoyl respectively. Its functional parent is gamma-linolenic acid. It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine . It is also related to or classified as phosphatidylcholine O-42:3 .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC</smiles> is A phosphatidylcholine O-44:3 in which the alkyl and acyl groups specified at positions 1 and 2 are docosyl and (10Z,13Z,16Z)-docosatrienoyl respectively. Its functional parent is (10Z,13Z,16Z)-docosatrienoic acid. It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine . It is also related to or classified as phosphatidylcholine O-44:3 .
The molecule <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A phosphatidylcholine O-40:4 in which the alkyl and acyl groups specified at positions 1 and 2 are octadecyl and (7Z,10Z,13Z,16Z)-docosatetraenoyl respectively. Its functional parent is all-cis-docosa-7,10,13,16-tetraenoic acid. It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine . It is also related to or classified as phosphatidylcholine O-40:4 .
The molecule <smiles>[Al+3].[K+].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O</smiles> is A metal sulfate composed of potassium, aluminium and sulfate ions in the ration 1:1:2. It has the role of mordant. It has the role of astringent. It has the role of flame retardant. It is also related to or classified as potassium salt, aluminium salt, metal sulfate.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A phosphatidylcholine O-44:4 in which the alkyl and acyl groups specified at positions 1 and 2 are tetracosyl and (8Z,11Z,14Z,17Z)-icosatetraenoyl respectively. Its functional parent is all-cis-8,11,14,17-icosatetraenoic acid. It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine . It is also related to or classified as phosphatidylcholine O-44:4 .
The molecule <smiles>[Fe++].[S-][S-]</smiles> is an iron sulfide mineral with formula FeS2. It has the role of catalyst. It has the role of reducing agent. It is also related to or classified as sulfide mineral, iron(2+) sulfides.
The molecule <smiles>O.O.O.O.O.O.O.[Na+].[Na+].[O-][Mo]([O-])(=O)=O</smiles> is A hydrate that is the heptahydrate form of sodium molybdate. It has the role of poison. It is also related to or classified as hydrate, inorganic sodium salt.
The molecule <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC</smiles> is A phosphatidylcholine O-40:2 in which the alkyl and acyl groups at positions 1 and 2 are octadecyl and (13Z,16Z)-docosadienoyl respectively. Its functional parent is (13Z,16Z)-docosadienoic acid. It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine . It is also related to or classified as phosphatidylcholine O-40:2 .
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OC(=O)CCCC[C@@H]2CCSS2)[C@@H](O)[C@H]1O</smiles> is an acyclic mixed acid anhydride that results from the formal condensation of the phosphoryl group of GMP with the carboxyl group of lipoic acid. It has the role of mammalian metabolite. Its functional parent is guanosine 5'-monophosphate. Its functional parent is (R)-lipoic acid. It is a conjugate acid of (R)-lipoyl-GMP(1-). It is also related to or classified as purine ribonucleoside 5'-monophosphate, acyclic mixed acid anhydride, dithiolanes.
The molecule <smiles>[Na+].[O-]C(=O)CS</smiles> is an organic sodium salt having thioglycolate(1-) as the counterion. It has the role of reducing agent. It is also related to or classified as organic sodium salt.
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CCCC[C@@H]2CCSS2)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of (R)-lipoyl-GMP; major species at pH 7.3. It has the role of mammalian metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>Oc1cc2cccc(O)c(=O)c2c(O)c1O</smiles> is A cyclic ketone that is 5H-benzocycloheptene bearing an oxo group at position 5 and hydroxy groups at positions 2, 3, 4 and 6. It has the role of antioxidant. It has the role of antibacterial agent. It has the role of EC 1.17.3.2 (xanthine oxidase) inhibitor. It has the role of protective agent.  It is also related to or classified as phenols . It is also related to or classified as tetrol, cyclic ketone.
The molecule <smiles>CCOc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CC[N@]3C[C@@H]4CC)c2c1</smiles> is A cinchona alkaloid consisting of 10,11-dihydrocinchonan bearing hydroxy and ethoxy substituents at positions 9 and 6' respectively. It has the role of EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor. Its functional parent is cinchonan. It is also related to or classified as aromatic ether, cinchona alkaloid.
The molecule <smiles>CCC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)C(C)O)C(C)O)C(C)C)C(C)C</smiles> is A 17-membered homodetic cyclic peptide comprising the sequence -Arg-Thr-Pro-Glu-Asp-Pro-Val-Val-His-Phe-Phe-Tyr-Asp-Ile-Val-Thr-Pro-.  Cyclic analogue with head-to-tail cyclisation of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the lysyl residue at position 91 replaced by tyrosyl [MBP83-99(Y(91))]. It is also related to or classified as homodetic cyclic peptide.
The molecule <smiles>CCCCCCCCCCCCCC(=O)NCC([O-])=O</smiles> is an N-acylglycinate that is the conjugate base of N-myristoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is tetradecanoate. It is also related to or classified as N-(fatty acyl)-glycine(1-) . It is also related to or classified as N-acylglycinate .
The molecule <smiles>[K+].[K+].[O-]S(=O)(=O)SSS([O-])(=O)=O</smiles> is A potassium salt composed of potassium and tetrathionate ions in a 2:1 ratio. It is also related to or classified as potassium salt.
The molecule <smiles>[Na+].[Na+].[O-]S([O-])=O</smiles> is an inorganic sodium salt having sulfite as the counterion. It has the role of reducing agent. It has the role of food preservative. It is also related to or classified as inorganic sodium salt, sulfite salt.
The molecule <smiles>Cl.N(c1ccccc1)c1ccc(cc1)C(=C1C=CC(C=C1)=Nc1ccccc1)c1ccc(Nc2ccccc2)cc1</smiles> is A hydrochloride obtained by combining the free base of spirit blue with one equivalent of hydrochloric acid. It has the role of dye. It is also related to or classified as hydrochloride.
The molecule <smiles>CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@H]1c2ccccc2-c2ccccc2NC1=O</smiles> is A member of the class of dibenzoazepines that is the amide formed from formal condensation of the carboxy group of 2,2-dimethyl-3-oxo-3-[(2,2,3,3,3-pentafluoropropyl)amino]propanoic acid with the amino group of (7S)-7-amino-5,7-dihydrodibenzo[b,d]azepin-6-one. It has the role of EC 3.4.23.46 (memapsin 2) inhibitor. It is also related to or classified as lactam .  It is also related to or classified as organofluorine compound . It is also related to or classified as dibenzoazepine . It is also related to or classified as dicarboxylic acid diamide.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC</smiles> is A phosphatidylcholine O-36:2 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and (11Z,14Z)-eicosadienoyl respectively. Its functional parent is (11Z,14Z)-icosadienoic acid. It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine . It is also related to or classified as phosphatidylcholine O-36:2 .
The molecule <smiles>[H+].N(c1ccccc1)c1ccc(cc1)C(=C1C=CC(C=C1)=Nc1ccccc1)c1ccc(Nc2ccccc2)cc1</smiles> is an organic cation obtained by protonation of spirit blue base. It is a conjugate acid of spirit blue base. It is also related to or classified as organic cation.
The molecule <smiles>COc1ccc(cc1O)-c1coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2c1=O</smiles> is A glycosyloxyisoflavone that is calycosin substituted by a beta-D-glucopyranosyl residue at position at 7 via a glycosidic linkage. Its functional parent is calycosin. It is also related to or classified as 4'-methoxyisoflavones . It is also related to or classified as 7-hydroxyisoflavones 7-O-beta-D-glucoside . It is also related to or classified as hydroxyisoflavone, monosaccharide derivative.
The molecule <smiles>N(c1ccccc1)c1ccc(cc1)C(=C1C=CC(C=C1)=Nc1ccccc1)c1ccc(Nc2ccccc2)cc1</smiles> is an aromatic amime that is the base component of spirit blue dye (the hydrochloride salt). It has the role of dye. It is also related to or classified as imine . It is also related to or classified as aromatic amine, secondary amino compound, olefinic compound.
The molecule <smiles>Cc1cn([C@H]2C[C@H](OP(O)(O)=O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(O)=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O</smiles> is A single-stranded DNA oligonucleotide composed of five deoxythymidylic acid residues connected by 3'->5' phosphodiester linkages and terminated by 3'- and 5'-phosphate groups. It is also related to or classified as single-stranded DNA oligonucleotide.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=S)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is A glycosphingolipid identical with alpha-galactosylceramide (alpha-GalCer) with the exception of the replacement of the C-2 carbonyl oxygen on the acyl chain with a sulfur atom. It has the role of antigen. Its functional parent is 1-O-(alpha-D-galactosyl)-N-hexacosanoylphytosphingosine. It is also related to or classified as glycosphingolipid, thiocarboxamide.
The molecule <smiles>C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCCC(O)=O</smiles> is an O-acyl-L-carnitine in which the acyl group specified is adipoyl. It is also related to or classified as O-adipoylcarnitine . It is also related to or classified as O-acyl-L-carnitine .
The molecule <smiles>C[C@H](CO)CCC(=O)[C@@H](C)[C@H]1C(=O)C[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A cholestanoid that is cholest-5-ene substituted by hydroxy groups at positions 3 and 26 and oxo groups at positions 16 and 22 respectively. It has the role of plant metabolite. It has the role of food component. It is also related to or classified as 3beta-hydroxy steroid .  It is also related to or classified as 16-oxo steroid . It is also related to or classified as 26-hydroxy steroid, cholestanoid.
The molecule <smiles>Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(O)=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)[C@@H](CO)O2)c(=O)[nH]c1=O</smiles> is A single-stranded DNA oligonucleotide composed of five deoxythymidylic acid residues connected by 3'->5' phosphodiester linkages and terminated by a 3'-phosphate group. It is also related to or classified as single-stranded DNA oligonucleotide.
The molecule <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCc1ccc(F)cc1</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 11-(4-fluorophenyl)undecanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose. It is also related to or classified as glycophytoceramide.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)OCCN)[C@H](O)\C=C\CCCCCCCCC</smiles> is A N-acyltetradecasphingosine-1-phosphoethanolamine in which the acyl group specified is heneicosanoyl. Its functional parent is henicosanoic acid. It is also related to or classified as N-acyltetradecasphingosine-1-phosphoethanolamine . It is also related to or classified as ceramide phosphoethanolamine (35:1) .
The molecule <smiles>CCCCCCCCCCCC[C@@H](C)C(=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 A (2R)-2-methylacyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of (2R)-2-methyltetradecanoyl-CoA; major species at pH 7.3. It is also related to or classified as (2R)-2-methylacyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) .
The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A N-acylsphingosine in which the ceramide N-acyl group is specified as heptadecanoyl. Its functional parent is heptadecanoic acid. It is also related to or classified as N-acylsphingosine .
The molecule <smiles>CCCCCCCCCCCC[C@@H](C)C(=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 A (2R)-2-methylacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2R)-2-methyltetradecanoic acid. It is a conjugate acid of (2R)-2-methyltetradecanoyl-CoA(4-). It is also related to or classified as (2R)-2-methylacyl-CoA . It is also related to or classified as long-chain fatty acyl-CoA .
The molecule <smiles>COc1cccc(OC)c1OC</smiles> is A methoxybenzene that is benzene substituted by methoxy groups at positions 1, 2 and 3 respectively. It has the role of plant metabolite. It is also related to or classified as methoxybenzenes.
The molecule <smiles>COc1cc(ccc1O)C(O)C(CO)c1ccc(O)c(OC)c1</smiles> is A member of the class of  propane-1,3-diols that is propane-1,3-diol substituted by 4-hydroxy-3-methoxyphenyl groups at positions 1 and 2 respectively. It has the role of plant metabolite. It is also related to or classified as guaiacols . It is also related to or classified as propane-1,3-diols.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)OCCN)[C@H](O)\C=C\CCCCCCCCC</smiles> is A N-acyltetradecasphingosine-1-phosphoethanolamine in which the acyl group specified is icosanoyl. Its functional parent is icosanoic acid. It is also related to or classified as N-acyltetradecasphingosine-1-phosphoethanolamine . It is also related to or classified as ceramide phosphoethanolamine (34:1) .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)OCCN)[C@H](O)\C=C\CCCCCCCCCC</smiles> is A ceramide phosphoethanolamine (33:1) in which the sphingoid and acyl components are pentadecasphing-4-enine and octadecanoyl respectively. Its functional parent is octadecanoic acid. It is also related to or classified as ceramide phosphoethanolamine (33:1) .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)OCCN)[C@H](O)\C=C\C=C\CCCCCCC</smiles> is A ceramide phosphoethanolamine (35:2) in which the specified spingoid base and acyl group specified are (4E,6E)-tetradecasphingadienine and heneicosanoyl respectively. Its functional parent is henicosanoic acid. It is also related to or classified as ceramide phosphoethanolamine (35:2) .
The molecule <smiles>COc1ccc(cc1OC)C(C)O</smiles> is A member of the class of  benzyl alcohols that is 1-phenylethan-1-ol substituted by methoxy groups at positions 3 and 4 respectively. It is also related to or classified as benzyl alcohols, dimethoxybenzene.
The molecule <smiles>CCCCCCCCC\C=C\[C@@H](O)[C@H](COP(O)(=O)OCCN)NC(=O)CCCCCCCCCCC\C=C/CCCCCCCC</smiles> is A N-acyltetradecasphingosine-1-phosphoethanolamine in which the acyl group specified is (13Z)-docosenoyl. Its functional parent is erucic acid. It is also related to or classified as N-acyltetradecasphingosine-1-phosphoethanolamine . It is also related to or classified as ceramide phosphoethanolamine (36:2) .
The molecule <smiles>COc1cc(cc(OC)c1O)C(C)O</smiles> is A member of the class of  benzyl alcohols that is ethanol substituted by a phenyl group at position 1 which in turn is substituted by methoxy groups at positions 3 and 5 and a hydroxy group at position 4 respectively.  It is also related to or classified as phenols . It is also related to or classified as benzyl alcohols, dimethoxybenzene.
The molecule <smiles>CCc1nnc(N)s1</smiles> is A member of the class of  thiadiazoles that is  1,3,4-thiadiazole substituted by an amino group at position 2 and an ethyl group at position 5 respectively. It is also related to or classified as aromatic amine, thiadiazoles.
The molecule <smiles>NC(c1ccccc1)P(O)(O)=O</smiles> is A member of the class of  phosphonic acids that is phosphonic acid having a amino(phenyl)methyl group attached to the phosphorus. Its functional parent is phosphonic acid. It is also related to or classified as benzenes, phosphonic acids, primary amino compound.
The molecule <smiles>NC1(CCCCC1)C(O)=O</smiles> is an alpha-amino acid that is cyclohexanecarboxylic acid substituted by an amino group at position 1. Its functional parent is cyclohexanecarboxylic acid. It is also related to or classified as alpha-amino acid .
The molecule <smiles>CCC(C(O)=O)c1ccccc1</smiles> is A monocarboxylic acid that is butyric acid substituted by a phenyl group at position 2. It has the role of human xenobiotic metabolite. Its functional parent is butyric acid. It is also related to or classified as benzenes, monocarboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)OCCN)[C@H](O)\C=C\C=C\CCCCCCC</smiles> is A ceramide phosphoethanolamine (37:2) in which the acyl and sphingoid base specified is tricosanoyl and (4E,6E)-tetradecasphingadienine respectively. Its functional parent is tricosanoic acid. It is also related to or classified as ceramide phosphoethanolamine (37:2) .
The molecule <smiles>COc1cc(cc(OC)c1OC)C(C)=O</smiles> is A member of the class of  acetophenones that is acetophenone substituted by methoxy groups at positions 3, 4 and 5 respectively. Its functional parent is acetophenone. It is also related to or classified as acetophenones, methoxybenzenes.
The molecule <smiles>O=C(C)OC1=C(C=CC=C1OC)OC</smiles> is an acetate ester that is phenyl acetate substituted by methoxy groups at positions 2 and 6 respectively. Its functional parent is phenyl acetate. It is also related to or classified as phenyl acetates . It is also related to or classified as dimethoxybenzene.
The molecule <smiles>OC(C(O)=O)c1cccc(O)c1</smiles> is A 2-hydroxy monocarboxylic acid that is mandelic acid substituted by a hydroxy group at position 3'. It has the role of human metabolite. Its functional parent is mandelic acid. It is also related to or classified as phenols . It is also related to or classified as 2-hydroxy monocarboxylic acid.
The molecule <smiles>CN1CCCN=C1\C=C\c1cccs1</smiles> is A carboxamidine that is 1,4,5,6-tetrahydropyrimidine that is substituted at position 1 by a methyl group and at position 2 by an (E)-2-(2-thienyl)vinyl group. It is used, particularly as the embonate [4,4'-methylenebis(3-hydroxy-2-naphthoate)] salt, as an anthelmintic that is effective against intestinal nematodes including threadworms, roundworms and hookworms, and is included in the WHO 'Model List of Essential Medicines'. It has the role of antinematodal drug.  It is also related to or classified as carboxamidine . It is also related to or classified as 1,4,5,6-tetrahydropyrimidines . It is also related to or classified as thiophenes.
The molecule <smiles>COc1ccc(\C=C\C=O)cc1OC</smiles> is A member of the class of  cinnamaldehydes that is  cinnamaldehyde substituted by methoxy groups at positions 3' and 4' respectively. Its functional parent is (E)-cinnamaldehyde. It is also related to or classified as cinnamaldehydes, dimethoxybenzene.
The molecule <smiles>N=1C=C(C=CC1)C=NO</smiles> is an aldoxime obtained by the formal condensation of the aldehyde group of pyridine-3-carbaldehyde (nicotinaldehyde) with hydroxylamine. Its functional parent is pyridine-3-carbaldehyde. It is also related to or classified as aldoxime . It is also related to or classified as pyridines.
The molecule <smiles>COc1cc(\C=C\CO)cc(OC)c1OC</smiles> is A phenylpropanoid that is (E)-cinnamyl alcohol substituted by methoxy groups at positions 3, 4 and 5 respectively. Its functional parent is (E)-cinnamyl alcohol. It is also related to or classified as primary alcohol . It is also related to or classified as phenylpropanoid, methoxybenzenes.
The molecule <smiles>CC(=O)c1cccc(c1)B(O)O</smiles> is A member of the class of boronic acids that is  phenylboronic acid substituted by an acetyl group at position 3. Its functional parent is phenylboronic acid. It is also related to or classified as boronic acids . It is also related to or classified as aromatic ketone.
The molecule <smiles>COc1ccc(\C=C\COC(C)=O)cc1OC</smiles> is an acetate ester that is cinnamyl acetate substituted by methoxy groups at positions 3' and 4' respectively. It is also related to or classified as acetate ester . It is also related to or classified as dimethoxybenzene.
The molecule <smiles>N#Cc1cccnc1</smiles> is A nitrile that is  pyridine substituted by a cyano group at position 3. Its functional parent is pyridine. It is also related to or classified as nitrile . It is also related to or classified as pyridines.