mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(CCC=O)C/C=C\\CC(=O)/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O</smiles> is a member of the class of leukotrienes that is leukotriene B4 in which the hydroxy group at position 12 has been oxidised to the corresponding ketone and the methyl group at position 20 replaced by a hydroxy group. It is an omega-oxo fatty acid, a long-chain fatty acid, a secondary allylic alcohol, an enone and a hydroxy polyunsaturated fatty acid. It derives from a leukotriene B4. It is a conjugate acid of a 12,20-dioxoleukotriene B4(1-).
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino tetrasaccharide consisting of the linear sequence beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc having a Neu5Ac residue attached to the galactose via an alpha-(2->3) linkage. Corresponds to the carbohydrate portion of ganglioside GM2. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>CN1CCN(CC1)C2=CC3=C(C=C2)N4C(=C(N=C4C3=O)C#N)N</smiles> is an imidazoindole that is 9H-imidazo[1,2-a]indole which is substituted at positions 2, 3, 7, and 9 by cyano, amino, 4-methylpiperazin-1-yl, and oxo groups, respectively. It is an imidazoindole, a nitrile, a primary amino compound, a N-arylpiperazine and a N-methylpiperazine.
The molecule <smiles>O=C1C(C2=C3C(C(=O)[C@](C2=O)(OC(=O)C)C)=COC(=C3)CCCC(OC=O)C)=C4C(=COC(=C4)CCCC(OC=O)C)C([C@@]1(OC(=O)C)C)=O</smiles> is Cochliodone F. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group at position 2 is specified as acetyl. It derives from an acetic acid.
The molecule <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@](C)(CO)O1)O2</smiles> is nuatigenin. It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as sapogenin .
The molecule <smiles>OC1=C(C(C)C)C=C(C=C1C(C)C)O</smiles> is A hydroquinone that is propofol which is substituted by a hydroxy group at position 4. It is a metabolite of the short acting anaesthetic drug, propofol. It has the role of drug metabolite. Its functional parent is propofol. It is also related to or classified as hydroquinones .
The molecule <smiles>C(=O)([C@@H](N)CCC(=O)O)N[C@H](C(=O)O)CS</smiles> is A dipeptide composed of L-glutamic acid and L-cysteine joined by a peptide linkage. It has the role of human metabolite. Its functional parent is L-glutamic acid. Its functional parent is L-cysteine. It is also related to or classified as dipeptide .
The molecule <smiles>CCC[C@@H](C(=O)O)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O</smiles> is a dipeptide obtained by formal condensation of one of the carboxy groups of N-[(1S)-1-carboxyethyl]-L-norvaline with the amino group of (2S,3aS,7aS)-octahydroindole-2-carboxylic acid. The major active metabolite of perindopril. It has a role as an antihypertensive agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a drug metabolite. It is an organic heterobicyclic compound, a dipeptide, a dicarboxylic acid and a L-alanine derivative.
The molecule <smiles>CC(C)=CCC\C(C)=C\COC(C)=O</smiles> is A monoterpenoid that is the  acetate ester derivative of  geraniol. It has the role of plant metabolite. Its functional parent is geraniol.  It is also related to or classified as acetate ester . It is also related to or classified as monoterpenoid.
The molecule <smiles>CCCCCC(=O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O</smiles> is 15-dehydro-prostaglandin E1. Its functional parent is prostaglandin E1. It is a conjugate acid of 15-dehydro-prostaglandin E1(1-). It is also related to or classified as prostaglandins E .
The molecule <smiles>C[C@@H]1CC[C@@H](C2=CC(=CC[C@@H]12)C)C(C)C</smiles> is a carbobicyclic compound that is 1,2,3,4,4a,5-hexahydronaphthalene which is substituted at position 1 by a propan-2-yl group and at positions 4 and 7 by methyl groups (the 1R,4R,4aS-diastereoisomer). It is a carbobicyclic compound and a sesquiterpene.
The molecule <smiles>O=C1N(N(C(=C1)CO)C)C2=CC=CC=C2</smiles> is A pyrazolone that is antipyrine in which one of the hydrogens of the 5-methyl group is substituted by a hydroxymethyl group. It is a metabolite of the analgesic drug, antipyrene. It has the role of drug metabolite. It has the role of human urinary metabolite. Its functional parent is antipyrine. It is also related to or classified as pyrazolone.
The molecule <smiles>CS(=O)CCCCN=C=S</smiles> is an isothiocyanate having a 4-(methylsulfinyl)butyl group attached to the nitrogen. It has a role as an antineoplastic agent, a plant metabolite, an antioxidant and an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a sulfoxide and an isothiocyanate.
The molecule <smiles>C[C@H](C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)Cl)F</smiles> is an aromatic ether that is (R)-lactic acid in which the hydroxy group at position 2 has been converted to the corresponding p-[(5-chloro-3-fluoropyridin-2-yl)oxy]phenyl ether. It is the parent acid of the herbicide clodinafop-propargyl. It has a role as an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and a phenoxy herbicide. It is a monocarboxylic acid, a member of pyridines, an aromatic ether, an organofluorine compound and an organochlorine compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is A phytoceramide in which the ceramide N-acyl group is specified as docosanoyl (behenoyl). It is also related to or classified as N-acylphytosphingosine .
The molecule <smiles>C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[Na+]</smiles> is an organic sodium salt having D-gluconate as the counterion. It has a role as a chelator. It contains a D-gluconate.
The molecule <smiles>FC(F)(F)C(O[2H])=O</smiles> is trifluoroacetic acid-d1. It has the role of NMR solvent. It is also related to or classified as fluoroalkanoic acid, deuterated compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A dihydroceramide in which the ceramide N-acyl group is specified as 2-hydroxydocosanoyl. It is also related to or classified as N-(2-hydroxyacyl)sphinganine .
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)F)O)O)CO)OC)NC(=O)C)O)O)O</smiles> is a methyl glycoside that is alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc (Le(x)) in which the galactose 4-OH is replaced by fluorine and the hydroxy group at the reducing-end anomeric centre is methylated. It is a methyl glycoside and a trisaccharide derivative. It derives from an alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC4=C(C=C3)C(=O)CC(O4)C5=CC=CC=C5)CO)O)O)O)O)O</smiles> is a glycosyloxyflavone that is 7-hydroxyflavanone having a beta-(1->2)-L-rhamnosyl)-beta-D-glucosyl moiety attached to the 7-hydroxy group. It is a disaccharide derivative and a glycosyloxyflavone. It derives from a 7-hydroxyflavone.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A dihydroceramide in which the ceramide N-acyl group is specified as docosanoyl (behenoyl). It has the role of mouse metabolite. Its functional parent is docosanoic acid. It is also related to or classified as N-acylsphinganine .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is an N-acyl-D-galactosylsphingosine in which the ceramide N-acyl group is specified as lignoceroyl (tetracosanoyl). It derives from a tetracosanoic acid.
The molecule <smiles>C[C@@H](OC1=NC(F)=C(Cl)C(N)=C1Cl)C(=O)OCC1CCCO1</smiles> is A tetrahydrofuran-2-ylmethyl 2-[(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy]propanoate that has (R)-configuration. It is the proherbicde of fluchloraminopyr. It has the role of proherbicide. Its functional parent is fluchloraminopyr. It is also related to or classified as tetrahydrofuran-2-ylmethyl 2-[(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy]propanoate .
The molecule <smiles>CC[C@H](C)N1C=C(C)C2=C(C=C(C=C12)C1=CN=C(C=C1)N1CCNCC1)C(=O)NCC1=C(C)C=C(C)NC1=O</smiles> is A member of the class of methylindoles that is 1H-indole substituted by (2S)-butan-2-yl, methyl, N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]acetamide, and 6-(piperazin-1-yl)pyridin-3-yl groups at positions 1, 3, 4, and 6, respectively. It is a potent and highly selective inhibitor of EZH2 methyltransferase (IC50 = 9.9 nM). It has the role of antiatherosclerotic agent. It has the role of EC 2.1.1.43 (enhancer of zeste homolog 2) inhibitor. It has the role of antineoplastic agent. It has the role of angiogenesis inhibitor. It has the role of neuroprotective agent. It has the role of anti-obesity agent. It is also related to or classified as secondary carboxamide .  It is also related to or classified as methylindole . It is also related to or classified as pyridone, N-arylpiperazine, pyridines.
The molecule <smiles>CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCCCC</smiles> is A ceramide that is the N-(2-hydroxyhexadecanoyl) derivative of 4-hydroxyeicosasphinganine. It is also related to or classified as C20 phytoceramide .
The molecule <smiles>CN1C=C(C=N1)C2=C3C=NNC(=O)C4=C3C(=CC(=C4)NC(=O)[C@@H](C5CCCCC5)N)N2</smiles> is a diazepinoindole that is 8-amino-4,5-dihydro-6H-[1,2]diazepino[4,5,6-cd]indol-6-one which is substituted at position 2 by a 1-methylpyrazol-4-yl group and in which the amino group at position 8 has undergone condensation with the carboxy group of (2R)-2-cyclohexylglycine to give the corresponding carboxamide. It is an inhibitor of checkpoint kinase 1 (Chk 1). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and an antineoplastic agent. It is an amino acid amide, a member of pyrazoles and a diazepinoindole.
The molecule <smiles>CCCC1=CC2=C(N=CN=C2S1)N3CCN(CC3)C4=NCC(S4)(C)C</smiles> is 4-[4-(5,5-dimethyl-4H-thiazol-2-yl)-1-piperazinyl]-6-propylthieno[2,3-d]pyrimidine. It is also related to or classified as thienopyrimidine . It is also related to or classified as N-arylpiperazine.
The molecule <smiles>CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC</smiles> is A ceramide that is the N-palmitoyl (hexadecanoyl) derivative of 4-hydroxyeicosasphinganine. It is also related to or classified as C20 phytoceramide .
The molecule <smiles>COC1=CC2=C(C=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5</smiles> is a monoterpenoid indole alkaloid that is strychnine in which the hydrogen at position 3 has been replaced by a methoxy group. It is a minor alkaloid from Strychnos nux-vomica. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, an organic heteroheptacyclic compound and an aromatic ether. It derives from a strychnine.
The molecule <smiles>C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CNC)[C@@H](C)CO</smiles> is N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O(C(=O)C([2H])([2H])[2H])[2H]</smiles> is acetic acid-d4. It has the role of NMR solvent. It is also related to or classified as monocarboxylic acid, deuterated compound.
The molecule <smiles>CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCCCC</smiles> is A ceramide that is the N-(2-hydroxyhexadecanoyl) derivative of eicosasphinganine. It is also related to or classified as C20 dihydroceramide .
The molecule <smiles>CC1=C(C(=CC=C1)C)N([C@@H](C)C(=O)OC)C(=O)CC2=CC=CC=C2</smiles> is a methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)alaninate that is the less active S-enantiomer of benalaxyl. It is a methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)alaninate and a L-alanine derivative. It is an enantiomer of a benalaxyl-M.
The molecule <smiles>OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A D-altropyranose in which the carbon bearing the anomeric hydroxy group has alpha configuration. It is also related to or classified as D-altropyranose .
The molecule <smiles>CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC</smiles> is A ceramide that is the N-palmitoyl (hexadecanoyl) derivative of eicosasphinganine. It is also related to or classified as C20 dihydroceramide .
The molecule <smiles>C(CC(=O)N[C@@H](CSC(=O)CCC(=O)[O-])C(=O)NCC(=O)[O-])[C@@H](C(=O)[O-])[NH3+]</smiles> is dianion of S-succinylglutathione having anionic carboxy groups and a protonated primary amino group. It is a conjugate base of a S-succinylglutathione.
The molecule <smiles>C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@H]([C@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> is N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2</smiles> is an organic heterotetracyclic compound and 19-membered macrocyclic lactam antibiotic originally isolated from the Ethiopian shrub Maytenus serrata but also found in other Maytenus species. It exhibits cytotoxicity against many tumour cell lines. It has the role of antimicrobial agent. It has the role of antineoplastic agent. It has the role of tubulin modulator. It has the role of antimitotic. It has the role of plant metabolite.  It is also related to or classified as epoxide . It is also related to or classified as organochlorine compound .  It is also related to or classified as alpha-amino acid ester . It is also related to or classified as carbamate ester, organic heterotetracyclic compound, maytansinoid.
The molecule <smiles>C1=CC(=C(C=C1/C=C/C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> is a hydroxycinnamic acid that is trans-caffeic acid in which the phenolic hydroxy group at position 3 has been converted into its beta-D-glucoside. It has a role as a plant metabolite. It is a hydroxycinnamic acid, a monosaccharide derivative and a beta-D-glucoside. It derives from a trans-caffeic acid.
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO</smiles> is N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(O)=O)O[C@H]([C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H]1O</smiles> is pGpG. It is a conjugate acid of pGpG(3-). It is also related to or classified as 5'-phospho-(3'->5')-dinucleotide.
The molecule <smiles>CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCCCCCC</smiles> is A ceramide that is the N-(2-hydroxyoctadecanoyl) derivative of 4-hydroxyeicosasphinganine. It is also related to or classified as C20 phytoceramide .
The molecule <smiles>C/C=C(/C=O)\\[C@@H](CC=O)CC(=O)OCCC1=CC=C(C=C1)O</smiles> is a carboxylic ester that is the 2-(p-hydroxyphenyl)ethyl ester of (3S)-4-formyl-3-(2-oxoethyl)hex-4-enoic acid. Oleocanthal is found in olive oil but it is not clear whether the natural product is a mixture of E/Z isomers or a single isomer as the two isomers readily interconvert in solution; most pharmacological studies will have been performed using a mixture. It has a role as a plant metabolite, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, an antioxidant, a neuroprotective agent, an antineoplastic agent, an apoptosis inducer, a nutraceutical, a Hsp90 inhibitor, a non-steroidal anti-inflammatory drug and an anti-inflammatory agent. It is a dialdehyde, a member of phenols, a carboxylic ester and an enal. It derives from a 2-(4-hydroxyphenyl)ethanol.
The molecule <smiles>Cc1cc2ccccc2cc1C</smiles> is A dimethylnaphthalene carrying methyl groups at positions 2 and 3. It is also related to or classified as dimethylnaphthalene.
The molecule <smiles>C1C(=O)C2=CC=CC=C2C1=O</smiles> is a member of the class of indanones that is indane in which the hydrogens at positions 2 and 4 have been replaced by oxo groups. It is a member of indanones, a beta-diketone and an aromatic ketone.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC</smiles> is A ceramide that is the N-stearoyl (octadecanoyl) derivative of 4-hydroxyeicosasphinganine. It is also related to or classified as N-stearoyl-sphingoid base . It is also related to or classified as C20 phytoceramide .
The molecule <smiles>CCOCC(C1=CC=CO1)OC</smiles> is a member of the class of furans that is furan substituted by a 2-ethoxy-1-methoxyethyl group at position 2. It has a role as a metabolite.
The molecule <smiles>CCOC(=O)C1=CC=C(C=C1)N</smiles> is a benzoate ester having 4-aminobenzoic acid as the acid component and ethanol as the alcohol component. A surface anaesthetic, it is used to suppress the gag reflex, and as a lubricant and topical anaesthetic on the larynx, mouth, nasal cavity, respiratory tract, oesophagus, rectum, urinary tract, and vagina. It has a role as a topical anaesthetic, an antipruritic drug, an allergen and a sensitiser. It is a benzoate ester and a substituted aniline.
The molecule <smiles>CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCCCCCC</smiles> is A ceramide that is the N-(2-hydroxyoctadecanoyl) derivative of eicosasphinganine. It is also related to or classified as C20 dihydroceramide .
The molecule <smiles>COC1=C(C=C2C=C(C=CC2=N1)CN3CCN(CC3)C(=N)N)CC4=CC=C(C=C4)Cl</smiles> is a member of the class of quinolines that is 2-methoixyquinoline carrying additional 4-chlorobenzyl and (4-carboxamidinopiperidin-1-yl)methyl substituents at positions 3 and 6 respectively. It has a role as an apoptosis inducer and an antifungal agent. It is a member of guanidines, a member of piperazines, a member of quinolines, an aromatic ether and a member of monochlorobenzenes.
The molecule <smiles>P(OC[C@@H](CO)OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(=O)(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)[O-]</smiles> is 2-arachidonoyl-sn-glycero-3-phospho-(1D-myo-inositol)(1-). Its functional parent is arachidonate. It is also related to or classified as 2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) .
The molecule <smiles>CCCC(=O)NC1=NC=NC2=C1N=CN2[C@@H]3[C@H]([C@@H]4[C@@H](O3)COP(=O)(O4)O)OC(=O)CCC</smiles> is butanoic acid [(4aS,6S,7S,7aS)-2-hydroxy-2-oxo-6-[6-(1-oxobutylamino)-9-purinyl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-yl] ester. It is also related to or classified as 3',5'-cyclic purine nucleotide.
The molecule <smiles>CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCC</smiles> is A ceramide that is the N-stearoyl (octadecanoyl) derivative of eicosasphinganine. It is also related to or classified as N-stearoyl-sphingoid base . It is also related to or classified as C20 dihydroceramide .
The molecule <smiles>B(CCCC[C@@H](C(=O)O)N)(O)O</smiles> is l-Norleucine substituted at C-6 with a borono group. It is an organoboron compound and a non-proteinogenic L-alpha-amino acid. It derives from a L-norleucine. It is a conjugate acid of a (S)-2-amino-6-boronohexanoate.
The molecule <smiles>C(C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-]</smiles> is the tetracarboxylic acid anion formed by deprotonation of two of the four carboxy groups in ethylenediaminetetraacetic acid (EDTA). It is a conjugate base of an ethylenediaminetetraacetic acid. It is a conjugate acid of an EDTA(3-).
The molecule <smiles>Cc1ccc2cccc(C)c2c1</smiles> is A dimethylnaphthalene carrying methyl groups at positions 1 and 7. It is also related to or classified as dimethylnaphthalene.
The molecule <smiles>NC(=[NH2+])NCCC[C@H]([NH2+]CCC([O-])=O)C([O-])=O</smiles> is an amino acid zwitterion obtained from N(2)-(2-carboxyethyl)-L-arginine by the removal of a proton for both of the carboxy groups and the addition of a proton to the alpha-amino group and to the guanidyl group. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>CCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC</smiles> is A ceramide that is the N-(2-hydroxyeicosanoyl) derivative of 4-hydroxyeicosasphinganine. It is also related to or classified as C20 phytoceramide .
The molecule <smiles>CCOC1=NC(=CC2=NC(=NN21)S(=O)(=O)NC3=C(C=CC=C3Cl)C(=O)OC)F</smiles> is the methyl ester of cloransulam. An inhibitor of acetohydroxyacid synthase (AHAS), it prevents the synthesis of amino acids in plants and is used as a herbicide for the control of post-emergence control of broad-leaved weeds in soybeans. It is not approved for use within the European Area. It has a role as a herbicide, an EC 2.2.1.6 (acetolactate synthase) inhibitor and an agrochemical. It is a methyl ester, a sulfonamide, a member of monochlorobenzenes, an organofluorine compound and a member of triazolopyrimidines. It derives from a cloransulam.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)S(=O)(=O)C)[C@H](C)CO</smiles> is N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1(=C(C(=C(C(=C1[2H])[2H])[2H])[2H])[2H])C([2H])([2H])[2H]</smiles> is toluene-d8. It has the role of NMR solvent. It is also related to or classified as volatile organic compound, toluenes, methylbenzene, deuterated compound.
The molecule <smiles>[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino trisaccharide that consists of N-acetyl-alpha-D-galactosamine having a beta-D-galactosyl residue attached at the 3-position and a beta-N-acetylneuraminosyl residue attached at the 6-position. It has the role of epitope. It is also related to or classified as galactosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>C(CC[NH2+]CCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)[O-])[NH3+])C[NH3+]</smiles> is dication of glutathionylspermidine arising from deprotonation of the terminal carboxy group and protonation of the primary and secondary amino groups; major species at pH 7.3. It is a peptide cation and an ammonium ion derivative. It is a conjugate acid of a glutathionylspermidine.
The molecule <smiles>Nc1ccc(F)c(c1)[N+]([O-])=O</smiles> is 4-fluoro-3-nitroaniline.  It is also related to or classified as organofluorine compound . It is also related to or classified as nitroaniline.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC</smiles> is A ceramide that is the N-eicosanoyl derivative of 4-hydroxyeicosasphinganine. It is also related to or classified as C20 phytoceramide .