mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O(C[C@H](COP([O-])(=O)OC[C@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)O)OC(CCCCCCC/C=C\CCCCCCCC)=O)C(CCCCCCC/C=C\CCCCCCCC)=O</smiles> is an acylglycerophosphoacylglycerol(1-) that is the conjugate base of 1,2-dioleoyl-sn-glycero-3-phospho-1'-(3'-oleoyl)-sn-glycerol, obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is also related to or classified as acylglycerophosphoacylglycerol(1-) .
The molecule <smiles>[C@H]([C@@H](COC(CCCCCCC)=O)O)(OC)[C@]1([C@H](NC(C)=O)[C@@H](NC(=N)N)C=C(C(O)=O)O1)[H]</smiles> is laninamivir octanoate hydrate. It is also related to or classified as fatty acid ester .
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=NC=C3</smiles> is 2-methoxy-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1(=CC=CC=C1O)C2=CC=CC=C2S(O)=O</smiles> is an organosulfinic acid that is benzenesulfinic acid in which the hydrogen at position 2 has been replaced by a 2-hydroxyphenyl group. It is a conjugate acid of 2'-hydroxybiphenyl-2-sulfinate. It is also related to or classified as hydroxybiphenyls . It is also related to or classified as organosulfinic acid .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 22 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O</smiles> is the anion resulting from the addition of a proton to the amino group and the removal of the two acidic protons from the phosphate group of sphinganine 1-phosphate. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as sphingoid 1-phosphate(1-) .
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4O[C@H]([C@H](O)[C@@H](O)[C@H]4O)C)C3)C5=CC(O)=C(O)C=C5)CO)[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@H]6O)C</smiles> is Quercetin-3-neohesperidoside-7-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C(=O)O)CO)O</smiles> is a nucleoside analogue that is 2'-deoxyuridine in which the hydrogen at position 5 on the uracil ring is replaced by a carboxy group. It has a role as a Mycoplasma genitalium metabolite and a drug metabolite. It is a nucleoside analogue, a pyrimidine 2'-deoxyribonucleoside and an aromatic carboxylic acid. It derives from a uracil.
The molecule <smiles>CC(=O)OC(COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC)C(C)(C)O</smiles> is acetic acid [1-[(4,8-dimethoxy-7-furo[2,3-b]quinolinyl)oxy]-3-hydroxy-3-methylbutan-2-yl] ester. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound, oxacycle.
The molecule <smiles>C(NCC([O-])=O)(=O)C1=C([131I])C=CC=C1.[Na+]</smiles> is sodium 2-((131)I)iodohippurate. It has the role of radiopharmaceutical. Its functional parent is N-benzoylglycine.  It is also related to or classified as sodium 2-iodohippurate . It is also related to or classified as isotopically modified compound, organic sodium salt.
The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H](N[C@@H]3C#N)CO</smiles> is (2S,3R,4S)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC1=CC(=CC(=C1C(=O)OC(C)CC2=C(C(=CC(=C2)O)O)C(=O)OC(C)CC3=C(C(=CC(=C3)O)O)C(=O)OC(C)CC4=C(C(=CC(=C4)O)O)C(=O)O)O)O</smiles> is a polyphenol which is the benzoate ester obtained by formal condensation of the hydroxy ester derivative produced by the successive intermolecular condensation of 3 molecules of 2,4-dihydroxy-6-(2-hydroxypropyl)benzoic acid with the carboxy OH of o-orsellinic acid. It is isolated from the Fungus strain no.17415 and exhibits activity against the infectivity of influenza A virus. It has a role as a metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a polyphenol and a benzoate ester. It derives from an o-orsellinic acid.
The molecule <smiles>Cc1cc2Nc3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C</smiles> is 1,5-dihydroriboflavin.  It is also related to or classified as 1,5-dihydroflavin . It is also related to or classified as dihydroriboflavins.
The molecule <smiles>COc1ccccc1O</smiles> is A  monomethoxybenzene that consists of phenol with a methoxy substituent at the ortho position. It has the role of disinfectant. It has the role of plant metabolite. It has the role of expectorant. It has the role of EC 1.1.1.25 (shikimate dehydrogenase) inhibitor. Its functional parent is catechol. It is also related to or classified as guaiacols .
The molecule <smiles>CC1=C(C2=C(C=C1)N=C(S2)C3=CC4=C(C=C3)N=C(S4)C5=CC=C(C=C5)N)S(=O)(=O)O</smiles> is a member of the class of benzothiazoles that is 2,6'-bi-1,3-benzothiazole substituted at positions 2' 6 and 7 by 4-aminophenyl, methyl and sulfo groups respectively. The monosodium salt is the biological dye 'primuline'. It has a role as a fluorochrome and a histological dye. It is a member of benzothiazoles, a ring assembly, a substituted aniline and an arenesulfonic acid. It is a conjugate acid of a 2'-(4-aminophenyl)-6-methyl[2,6'-bi-1,3-benzothiazole]-7-sulfonate.
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC=2C=CC=CC2)=O</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 25-phenylpentacosanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose. It is also related to or classified as glycophytoceramide.
The molecule <smiles>CN(C)C(=O)C[C@H]1C=C[C@H]([C@H](O1)CO)NC(=O)C2=CC=C(C=C2)F</smiles> is N-[(2S,3R,6S)-6-[2-(dimethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-fluorobenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O</smiles> is a steroid glucosiduronic acid that is 2-hydroxyestrone having a single beta-D-glucuronic acid residue attached at position 2. It is a beta-D-glucosiduronic acid, a 17-oxo steroid, a steroid glucosiduronic acid and a 3-hydroxy steroid. It derives from a 2-hydroxyestrone. It is a conjugate acid of a 2-hydroxyestrone 2-O-(beta-D-glucuronide)(1-).
The molecule <smiles>OC(=O)CC1(C[C@@H]([C@H](C1)C)C)CN</smiles> is Atagabalin. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(NCC([O-])=O)(=O)C1=C(C=CC=C1)I.[Na+]</smiles> is an organic sodium salt resulting from the formal reaction of equimolar amounts of 2-iodohippuric acid and sodium. It has been used as a contrast agent in urography. Isotopologues labelled with radioactive iodine were formerly used for determination of effective renal plasma flow. It has also been used labelled with radioactive iodine (iodine-125 or iodine-131) in tests of renal function and in renal imaging. It has the role of radioopaque medium. It is also related to or classified as organic sodium salt.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 3-fluoro-N-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CCC[C@@]2([C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C)C</smiles> is an epithilone that is epithilone D in which the double bond in the macrocyclic ring has been oxidised to the corresponding epoxide (the S,S stereoisomer). It has a role as an apoptosis inducer, an antineoplastic agent and a microtubule-stabilising agent. It is an epothilone and an epoxide.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C(=O)C=3C(OC2C4=CC(O)=C(O)C=C4)=CC(OC5OC(C(O)C(O)C5O)C(O)=O)=CC3O)C</smiles> is Quercetin 7-glucuronide 3-rhamnoside. It is also related to or classified as glucosiduronic acid, flavonoids.
The molecule <smiles>CC(C)(C)C1=C(\C=C2/NC(=O)\C(NC2=O)=C\C2=CC=CC=C2)N=CN1</smiles> is A member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione substituted by benzylidene and (5-tert-butyl-1H-imidazol-4-yl)methylidene groups at positions 3 and 6, respectively. It is a vascular disrupting agent and a microtubule destabalising agent which was in clinical trials (now discontinued) for the treatment of non-small cell lung cancer. It has the role of antineoplastic agent. It has the role of angiogenesis inhibitor. It has the role of microtubule-destabilising agent. It has the role of apoptosis inducer.   It is also related to or classified as 2,5-diketopiperazines . It is also related to or classified as benzenes, imidazoles, olefinic compound.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC(=C(C=C3)Cl)Cl</smiles> is (3R,9R,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC(=O)C1=C2C(=CN1)C1=C(NC3=CC=CC=C13)C1=C2C2=CC=CC=C2N1</smiles> is an organic heterohexacyclic compound that is 12,13-dihydro-6H-indolo[2,3-a]pyrrolo[3,4-c]carbazole in which the hydrogen at position 5 is substituted by a methoxycarbonyl group. It is synthesized by a gene cluster found in environmental DNA and exhibits cytotoxic activity against human HCT116 cancer cells and Staphylococcus aureus. It has the role of toxin. It has the role of antibacterial agent. It has the role of antineoplastic agent. It is also related to or classified as methyl ester . It is also related to or classified as indolocarbazole alkaloid, secondary amino compound, organic heterohexacyclic compound.
The molecule <smiles>C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O</smiles> is a tetrahydroxyflavone in which the four hydroxy groups are located at positions 3, 5, 7 and 4'. Acting as an antioxidant by reducing oxidative stress, it is currently under consideration as a possible cancer treatment. It has a role as an antibacterial agent, a plant metabolite, a human xenobiotic metabolite, a human urinary metabolite and a human blood serum metabolite. It is a member of flavonols, a 7-hydroxyflavonol and a tetrahydroxyflavone. It is a conjugate acid of a kaempferol oxoanion.
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCC=2C=CC=CC2)=O</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 21-phenylhenicosanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose. It is also related to or classified as glycophytoceramide.
The molecule <smiles>CCN(C[C@@H]1[C@H]([C@@H](N1C(=O)COC)CO)C2=CC=CC=C2)S(=O)(=O)C</smiles> is N-ethyl-N-[[(2S,3R,4R)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-2-azetidinyl]methyl]methanesulfonamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C</smiles> is N-[(4R,7S,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(NCC([O-])=O)(=O)C1=C([125I])C=CC=C1.[Na+]</smiles> is sodium 2-((125)I)iodohippurate. It has the role of radiopharmaceutical. Its functional parent is N-benzoylglycine.  It is also related to or classified as sodium 2-iodohippurate . It is also related to or classified as isotopically modified compound, organic sodium salt.
The molecule <smiles>C1C[C@H]2[C@@H](COC[C@H](CN2C(=O)C3=CC=CC=C3F)O)O[C@@H]1CC(=O)NCC4=CC(=C(C=C4)Cl)Cl</smiles> is 2-[(3S,6aS,8S,10aS)-1-[(2-fluorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>[H+].OC(CC(=O)C([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid monoanion that is the conjugate base of 4-hydroxy-2-oxoglutaric acid resulting from partial deprotonation. Its functional parent is glutarate(1-). It is a conjugate acid of 4-hydroxy-2-oxoglutarate(2-). It is also related to or classified as dicarboxylic acid monoanion.
The molecule <smiles>S(C1=CC2=C([C@@]3([C@](N(C(=O)CC3)C)(CC2)[H])C)C=C1)C=4SC=5C(N4)=C(CC)C=CC5</smiles> is Izonsteride. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound.
The molecule <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)[O-])C(=O)[O-]</smiles> is A peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of S-nitrosoglutathione; major species at pH 7.3. It is a conjugate acid of S-nitrosoglutathione(2-). It is also related to or classified as peptide anion.
The molecule <smiles>C[N+]1=CC=CC=C1/C=N/O.CS(=O)(=O)[O-]</smiles> is a pyridinium salt and a methanesulfonate salt. It has a role as a cholinesterase reactivator and a cholinergic drug. It contains a pralidoxime.
The molecule <smiles>CCC1=C(C=O)C2=Cc3c(C=C)c(C)c4C=C5[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N+]5[Mg--]5(n34)n3c(=CC1=[N+]25)c(C)c1C(=O)[C@H](C(=O)OC)C6=c31</smiles> is chlorophyll b. It has the role of cofactor. Its functional parent is chlorophyllide b. It is a conjugate acid of chlorophyll b(1-). It is also related to or classified as chlorophyll .
The molecule <smiles>CC(C)(CC([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid dianion resulting from the deprotonation of the two carboxy groups of 2,2-dimethylsuccinic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>CCS(=O)(=O)N1C[C@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4CCCCC4</smiles> is (6R,7S,8R)-7-[4-(2-cyclohexylethynyl)phenyl]-4-ethylsulfonyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a beta-D-glucosyl-N-acylsphingosine in which the acyl group is specified as hexadecanoyl. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCC=2C=CC=CC2)=O</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 15-phenylpentadecanoyl group attached to the nitrogen. It is also related to or classified as glycophytoceramide.
The molecule <smiles>CN1CC[C@H]2CC[C@@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> is LSM-40314. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 2-methoxy-N-[(5R,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1C(=O)N(C[C@@H]2[C@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> is LSM-13277. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C/C(=N\\OC)/C(=N\\OC)/C(=N/OCC1=CC=CC=C1/C(=N\\OC)/C(=O)NC)/C</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2E)-(methoxyimino){2-[(3E,5E,6E)-5-(methoxyimino)-4,6-dimethyl-2,8-dioxa-3,7-diazanona-3,6-dien-1-yl]phenyl}acetic acid with the amino group of methylamine. A rice fungicide that is highly effective against Magnaporthe oryzae, Pyricularia oryzae, Thanatephorus cucumeris and Rhizoctonia solani. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an oxime O-ether, a monocarboxylic acid amide, an amide fungicide and a methoxyiminoacetamide strobilurin antifungal agent.
The molecule <smiles>C\C=C/C=C\C(O)=O</smiles> is one of four possible geometric isomers of sorbic acid, having cis-double bonds at positions 2 and 4. It is also related to or classified as sorbic acid .
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=S)[C@@H](O)[C@H]1O</smiles> is GDP-beta-S. Its functional parent is GDP. It is also related to or classified as nucleoside diphosphate analogue.
The molecule <smiles>CCCCC/C=C\\CC(/C=C/C=C\\CCCCCCC(=O)[O-])OO</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of 12-HPE(8,10,14)TrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a hydroperoxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a hydroperoxyicosatrienoate. It is a conjugate base of a 12-HPE(8,10,14)TrE.
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCC=2C=CC=CC2)=O</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 11-phenylundecanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose. It is also related to or classified as glycophytoceramide.
The molecule <smiles>Cl[Pt--](Cl)(Cl)Cl</smiles> is tetrachloroplatinate(2-). It is also related to or classified as platinum coordination entity, perchlorometallate anion.
The molecule <smiles>[Sb](S[Sb](=S)=S)(=S)=S</smiles> is antimony pentasulfide. It is also related to or classified as sulfide, p-block molecular entity.
The molecule <smiles>CC(=O)OC1=CC=C(C=C1)NC(=O)CC2=CC=CC=C2</smiles> is acetic acid [4-[(1-oxo-2-phenylethyl)amino]phenyl] ester. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine O-30:0 in which the alkyl and acyl groups at position 1 and 2 are tetradecyl and hexadecanoyl respectively. It is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine and a phosphatidylcholine O-30:0. It derives from a hexadecanoic acid.
The molecule <smiles>C1=CC=C2C(=C1)C(=O)OC2=O</smiles> is the cyclic dicarboxylic anhydride that is the anhydride of phthalic acid. It has a role as an allergen. It is a cyclic dicarboxylic anhydride and a member of 2-benzofurans.
The molecule <smiles>C(C[NH+](CC1=CC=C(C=C1)OC)C)(C)(CO)CO</smiles> is an ammonium ion resulting from the protonation of the amino group of 2-{[(4-methoxybenzyl)(methyl)amino]methyl}-2-methylpropane-1,3-diol. It is a conjugate acid of 2-{[(4-methoxybenzyl)(methyl)amino]methyl}-2-methylpropane-1,3-diol. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=C(C=CC(=C4)F)F</smiles> is N-[(5R,6S,9R)-8-[(2,5-difluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O[C@@H]1C[C@]2([C@@]([C@@]3([C@]([C@]4([C@](CC3)(CCC4)C)[H])(CC2)[H])[H])(CC1)C)[H]</smiles> is 5alpha-Androstan-3beta-ol. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C(F)(F)(F)C1=C2C(CN(C(C[C@@H](CN3CC(F)(F)CCC3=O)N)=O)CC2)=NC(C(F)(F)F)=N1</smiles> is gemigliptin. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=N3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=CC=CC=C4OC</smiles> is (5S,6R,9R)-5-methoxy-N-(2-methoxyphenyl)-3,6,9-trimethyl-2-oxo-14-[[oxo(2-pyridinyl)methyl]amino]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC</smiles> is 4-fluoro-N-[(4R,7R,8R)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CSCCCCCCC#[N+][O-]</smiles> is a nitrile oxide that is hexane in which two of the terminal methyl hydrogens at positions 1 and 6 have been replaced by oxidonitrile and methylsulfanyl groups. It has a role as an Arabidopsis thaliana metabolite. It is a methyl sulfide and a nitrile oxide. It derives from a hydride of a hexane.
The molecule <smiles>[H][Al+]([H])[H]</smiles> is trihydridoaluminium(.1+). It is also related to or classified as aluminium hydride, inorganic radical cation.
The molecule <smiles>O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1O</smiles> is an inositol phosphate oxoanion obtained by deprotonation of the phospho groups of 1D-myo-inositol 1,3-biphosphate; major species at pH 7.3. It is also related to or classified as inositol phosphate oxoanion.
The molecule <smiles>CC(=C)CCOP([O-])(=O)OP([O-])([O-])=O</smiles> is an organophosphate oxoanion that is the trianion of isopentenyl diphosphate arising from deprotonation of the three OH groups of the diphosphate. It has the role of epitope. It has the role of phosphoantigen. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCCC(CCC)C(=O)OC1CC2CCC(C1)[N+]2(C)C.[Br-]</smiles> is a quaternary ammonium salt resulting from the reaction of the amino group of anisotropine with methyl bromide. It has a role as an anti-ulcer drug, a muscarinic antagonist and a parasympatholytic. It is an organic bromide salt and a quaternary ammonium salt.
The molecule <smiles>C(CN(CC1=CC=C(C=C1)OC)C)(C)(CO)CO</smiles> is A tertiary amino compound that is p-methoxybenzylamine in which the hydrogens attached to the amino group have been replaced by a methyl group and a 2,2-bis(hydroxymethyl)propyl group. Obtained from 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine by hydrolysis of the oxetane moiety using human liver microsomes. Its functional parent is 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine. It is also related to or classified as diol . It is also related to or classified as aromatic ether, tertiary amino compound.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[S@](CC1=C(C)C(OCCCOC)=CC=N1)(=O)C2=NC3=C(N2)C=CC=C3</smiles> is dexrabeprazole. It is also related to or classified as sulfoxide . It is also related to or classified as benzimidazoles.