mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=N3)C</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[NH2+]CCC1=CC=C(C=C1)O</smiles> is the conjugate acid of N-methyltyramine; major species at pH 7.3. It has a role as a human metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N-methyltyramine.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA(4-).
The molecule <smiles>C(C(O)=O)C[C@@H](C(=O)O)NC(C1=CC=C(C=C1)S(N2CCC[C@@H]2C(=O)O)(=O)=O)=O</smiles> is N-[4-(D-prolinosulfonyl)benzoyl]-L-glutamic acid.  It is also related to or classified as sulfonamide . It is also related to or classified as N-acyl-L-glutamic acid, pyrrolidinemonocarboxylic acid, N-acylpyrrolidine, D-proline derivative.
The molecule <smiles>C1=CC=C(C=C1)CC/C(=N/OS(=O)(=O)O)/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is an aralkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 3-phenyl-N-(sulfooxy)propanimidoyl group at the anomeric sulfur. It is an aralkylglucosinolic acid and a member of benzenes. It is a conjugate acid of a gluconasturtiin(1-).
The molecule <smiles>C([C@H]([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O</smiles> is a galactonic acid compound having D-configuration. It is a conjugate acid of a D-galactonate. It is an enantiomer of a L-galactonic acid.
The molecule <smiles>C/C(=C\\CC[C@@]1(C2C[C@H]3C1([C@H]3C2)C)C)/C(=O)O</smiles> is a sesquiterpenoid that is (+)-alpha-santalene in which one of the methyl groups attached to the C=C double bond has been oxidised to form the corresponding carboxylic acid. It has a role as an insecticide and a plant metabolite. It is a bridged compound, a sesquiterpenoid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a hydride of a (+)-alpha-santalene.
The molecule <smiles>OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C1NC(CC2=C1NC1=C2C=CC=C1)C(O)=O</smiles> is A member of the class of beta-carbolines that is 2,3,4,9-tetrahydro-1H-beta-carboline in which a hydrogen at positions 1 and 3 have been replaced by a (5S)-D-arabinityl and carboxy groups, respectively. It is a metabolite found in human urine. It has the role of animal metabolite. It has the role of human urinary metabolite. It is also related to or classified as monocarboxylic acid, beta-carbolines, pentitol derivative.
The molecule <smiles>[O-][N+]#N</smiles> is A nitrogen oxide consisting of linear unsymmetrical molecules with formula N2O. While it is the most used gaseous anaesthetic in the world, its major commercial use, due to its solubility under pressure in vegetable fats combined with its non-toxicity in low concentrations, is as an aerosol spray propellant and aerating agent for canisters of 'whipped' cream. It has the role of analgesic. It has the role of vasodilator agent. It has the role of general anaesthetic. It has the role of inhalation anaesthetic. It has the role of NMDA receptor antagonist. It has the role of greenhouse gas. It has the role of bacterial metabolite. It has the role of raising agent. It has the role of food packaging gas. It has the role of food propellant. It has the role of refrigerant. It is also related to or classified as gas molecular entity, nitrogen oxide.
The molecule <smiles>C(C(CC(=O)O)N)C(=O)O</smiles> is a 1,5-dicarboxylic acid compound having a 3-amino substituent. It has been isolated from the extracts of the algae, Chondria armata. It has a role as a marine metabolite and an algal metabolite. It derives from a glutaric acid. It is a conjugate acid of an isoglutamate(1-).
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)OS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O</smiles> is a chondroitin sulfate in which the site of sulfation is carbon 4 of the N-acetylgalactosamine (GalNAc) sugar. It has a role as a mouse metabolite. It is a conjugate acid of a chondroitin 4'-sulfate anion.
The molecule <smiles>CN1C2CC3=CC(=C(C=C3C1CC4=CC(=C(C=C24)OC)OC)OC)OC</smiles> is an isoquinoline alkaloid that is 13-methyl-5,6,11,12-tetrahydro-5,11-epiminodibenzo[a,e][8]annulene substituted at positions 2, 3, 8 and 9 by methoxy groups. It is an aromatic ether, an isoquinoline alkaloid, an organic heterotetracyclic compound and a tertiary amino compound.
The molecule <smiles>C1C(N(N=C1C2=CC=C(C=C2)Br)C(=O)C3=CC=NC=C3)C4=CC=CC=C4O</smiles> is [5-(4-bromophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone. It is also related to or classified as pyridinemonocarboxylic acid, aromatic carboxylic acid.
The molecule <smiles>CN(C)c1ccc2cc(ccc2c1)C(O)=O</smiles> is 6-dimethylamino-2-naphthoic acid. Its functional parent is 2-naphthoic acid. It is also related to or classified as aminonaphthalene.
The molecule <smiles>C[C@@H]([C@@H](C(=O)O)N)C(=O)O</smiles> is an aspartic acid derivative having a 3-methyl substituent. It is a non-proteinogenic L-alpha-amino acid and an amino dicarboxylic acid. It is a conjugate acid of a threo-3-methyl-L-aspartate(1-).
The molecule <smiles>[I-].[H]C(=CC([H])=CC([H])=C1Oc2ccccc2N1CC)C=C([H])c1oc2ccccc2[n+]1CC</smiles> is A C7 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end. It has the role of fluorochrome. It is also related to or classified as cyanine dye, organic iodide salt, 1,3-benzoxazoles.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCCCC(=O)N</smiles> is a primary fatty amide resulting from the formal condensation of the carboxy group of (11Z,14Z)-icosadienoic acid with ammonia. It derives from an (11Z,14Z)-icosadienoic acid.
The molecule <smiles>C[C@H]1[C@@H]2CC[C@@H]1[C@@H](/C=C\\C=C\\C(=O)O[C@H]3CC[C@@H]4[C@@]3([C@@H]([C@@]5([C@@H](O5)[C@@H]6[C@]47[C@@H]([C@H]8[C@]([C@@H]6O[C@](O8)(O7)C9=CC=CC=C9)([C@](C2)(C)O)O)C)CO)O)O)OC(=O)CC(C)C</smiles> is a diterpenoid of the class of daphnane-type terpenes. It is isolated from Trigonostemon reidioides and has been shown to exhibit insecticidal activity. It has a role as a metabolite and an insecticide. It is a diterpenoid, an epoxide, an ortho ester and a terpene lactone.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialopentaosylceramide consisting of alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glucosyl unit attached to the Cer(d18:1/20:0). It has a role as a mouse metabolite. It derives from an icosanoic acid.
The molecule <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC=C(C=C4)F</smiles> is (6R,7R,8S)-7-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-4-[(4-fluorophenyl)-oxomethyl]-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>C(=O)[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)OS(=O)(=O)O)O</smiles> is a monosaccharide sulfate that is D-glucuronic acid esterified at O-3 by sulfuric acid. It derives from an aldehydo-D-glucuronic acid.
The molecule <smiles>NC(=O)CCCC(O)=O</smiles> is A dicarboxylic acid monoamide that is formally derived from glutaric acid by conversion of one of the two carboxylic acid groups to the corresponding amide. Its functional parent is glutaric acid. It is a conjugate acid of glutaramate. It is also related to or classified as dicarboxylic acid monoamide.
The molecule <smiles>[O-]C(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]4CCCN4C(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+]</smiles> is substance P(1-9)(2+). Its functional parent is substance P(3+). It is also related to or classified as oligopeptide .
The molecule <smiles>C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O)O</smiles> is a C19-gibberellin that is a pentacyclic diterpenoid responsible for promoting growth and development in plants. Initially identified in Gibberella fujikuroi, it differs from gibberellin A1 in lacking the OH at C-7 (gibbane numbering). It has a role as a plant metabolite, a bacterial metabolite and a mouse metabolite. It is a lactone, a gibberellin monocarboxylic acid and a C19-gibberellin.
The molecule <smiles>C1C(OC(=O)C2=C(C(=CC(=C21)Cl)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)O)CCCCC(=O)O</smiles> is a synthetic phenylalanine derivative derived formally from the mycotoxin ochratoxin A by replacement of the methyl group at position 3 of the isochromene ring with a 4-carboxybutyl group. It has a role as a hapten. It is a N-acyl-L-phenylalanine, a member of isochromanes, a monocarboxylic acid amide, an organochlorine compound and a diastereoisomeric mixture. It derives from an ochratoxin A.
The molecule <smiles>[C@@]12([C@](CC[C@@H]([C@]13OC=4[C@](C3)(C(=C(C(C4C)=O)C(=O)[O-])C)C)C)([H])C([C@H](CC2)O)(C)C)C</smiles> is asnovolin H(1-). It is also related to or classified as organic heterotetracyclic compound, cyclic ketone, meroterpenoid.
The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O</smiles> is a beta-diketone that is methane in which two of the hydrogens are substituted by feruloyl groups. A natural dyestuff found in the root of Curcuma longa. It has a role as a metabolite, an anti-inflammatory agent, an antineoplastic agent, a hepatoprotective agent, a flavouring agent, a biological pigment, a nutraceutical, an antifungal agent, a dye, a lipoxygenase inhibitor, a ligand, a radical scavenger, a contraceptive drug, an EC 3.5.1.98 (histone deacetylase) inhibitor, an immunomodulator, an iron chelator, a neuroprotective agent, a food colouring, an EC 1.1.1.21 (aldehyde reductase) inhibitor, an EC 1.1.1.25 (shikimate dehydrogenase) inhibitor, an EC 1.1.1.205 (IMP dehydrogenase) inhibitor, an EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor, an EC 1.8.1.9 (thioredoxin reductase) inhibitor and an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is a polyphenol, a beta-diketone, an enone, a diarylheptanoid and an aromatic ether. It derives from a ferulic acid.
The molecule <smiles>CC(=O)NC[C@@H]1[C@H]([C@@H](N1CC2=CN=CC=C2)CO)C3=CC=C(C=C3)C4=CCCC4</smiles> is N-[[(2S,3R,4R)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-1-(3-pyridinylmethyl)-2-azetidinyl]methyl]acetamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of ferulic acid. It derives from a coenzyme A and a ferulic acid. It is a conjugate acid of a feruloyl-CoA(4-).
The molecule <smiles>COC1=C(C=C(C=C1)C=C2C(=O)SC(=N2)SC)OC</smiles> is 4-[(3,4-dimethoxyphenyl)methylidene]-2-(methylthio)-5-thiazolone. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)C4CC4</smiles> is cyclopropyl-[(8S,9R,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)CCC(F)(F)F)C)OC)C</smiles> is 1-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O)CO)O)NC(=O)C)CO)O)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)NC(=O)C)O)O)O</smiles> is a branched amino pentasaccharide consisting of the trisaccharide beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose where the galactosyl residue at the non-reducing end has alpha-L-fucosyl and N-acetyl-alpha-D-galactosaminyl residues attached at the 2- and 3-positions respectively. It is an amino pentasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C[C@@H](CCC=C(C)C)C\C=N\NC(N)=S</smiles> is A thiosemicarbazone resulting from the formal condensation of the formyl group of (S)-(-)-citronellal with the non-thioacylated amino group of hydrazinecarbothioamide. Its functional parent is (S)-(-)-citronellal. Its functional parent is hydrazinecarbothioamide. It is also related to or classified as thiosemicarbazone .
The molecule <smiles>C1=C(C=C(C(=C1I)O)I)CC(C(=O)NC(CC2=CC(=C(C(=C2)I)O)I)C(=O)O)N</smiles> is a dipeptide comprising tyrosine with a tyrosyl residue attached to the alpha-nitrogen and with each tyrosine residue being substituted at the 3- and 5-positions by iodine. It is a dipeptide and an organoiodine compound. It derives from a tyrosine.
The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O[C@@H]2OC(=C(O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@@H](NC(=O)C)C1O)COS(O)(=O)=O</smiles> is an oligosaccharide sulfate that is 2-acetamido-2-deoxy-6-O-sulfo-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding 2-O-sulfo-alpha-L-threo-hex-4-enopyranuronoxyl derivative.    It is also related to or classified as enol . It is also related to or classified as acetamides, amino disaccharide, monocarboxylic acid, oligosaccharide sulfate.
The molecule <smiles>COC1=C(C=C(C=C1)C=NNC(=O)C2=CC=C(C=C2)Br)CN3C=C(C=N3)Cl</smiles> is 4-bromo-N-[[3-[(4-chloro-1-pyrazolyl)methyl]-4-methoxyphenyl]methylideneamino]benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C[NH+]1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of ketotifen. It is a conjugate acid of a ketotifen.
The molecule <smiles>CC(=O)CC1=CC2=C(C(=C3C(=C2)C=C(C=C3O)OC)O)C(=O)O1</smiles> is this is compound 5 in pmid:31045362 It is a cyclic hemiketal, a heptaketide, a naphtho-gamma-pyrone and a member of phenols.
The molecule <smiles>C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](/C=C(/C1)\\C)CC=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC.O</smiles> is a hydrate that is the monohydrate form of tacrolimus. It has a role as an immunosuppressive agent. It contains a tacrolimus (anhydrous).
The molecule <smiles>CC(C)(C)C1CCC2=C(C1)SC3=NC(=NC(=C23)N)SCC(=O)O</smiles> is 2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)thio]acetic acid. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>C1=CC=C(C(=C1)CN2C(=CC=C(C2=O)C(=O)N)C(F)(F)F)Cl</smiles> is 1-[(2-chlorophenyl)methyl]-2-oxo-6-(trifluoromethyl)-3-pyridinecarboxamide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>CCCCCO</smiles> is an alkyl alcohol that is pentane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It has been isolated from Melicope ptelefolia. It has a role as a plant metabolite. It is an alkyl alcohol, a primary alcohol and a pentanol.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O)CO)CO)CO)CO)CO)CO)O)O)O)O</smiles> is a maltoheptaose heptasaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom.
The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)CC4CC4)[C@@H](C)CO</smiles> is 4-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as benzenes.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CNC(=O)/C=C/C(=O)N)N</smiles> is a member of the family of dapdiamides consisting of alanylisoleucine, in which one of the methyl hydrogens of alanine is replaced by a fumaramoyl group. It is a dapdiamide, an enamide, a primary carboxamide and a secondary carboxamide. It is a tautomer of a dapdiamide B zwitterion.
The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and arachidonoyl respectively. It has a role as a mouse metabolite. It derives from an arachidonic acid. It is a tautomer of a 1-(1Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion.
The molecule <smiles>CCCCCCCC(=O)N[C@H](C[NH+]1CCCC1)[C@@H](C2=CC3=C(C=C2)OCCO3)O</smiles> is an organic cation obtained by protonation of the tertiary amino function of eliglustat. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an eliglustat.
The molecule <smiles>C1CCC2(C1)C(=O)N(C(=O)N2)CC(=O)OCC3=CC(=O)N4C=C(C=CC4=N3)Br</smiles> is 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetic acid (7-bromo-4-oxo-2-pyrido[1,2-a]pyrimidinyl)methyl ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>C1=CC(=NC(N1[C@@H]2O[C@H](COP([O-])(=O)[O-])[C@H]([C@H]2O)O)=O)NC(C)=O</smiles> is an N(4)-acetylcytidine 5'-monophosphate that results from the removal of two protons from the phosphate group; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C/C/1=C\\CC/C(=C/[C@@H](C/C(=C/CC1)/C)OC(=O)C2=CC3=C(C4=C5C=CC=C(C5=CC(=C24)[N+](=O)[O-])OC)OCO3)/C=O</smiles> is a sesquiterpenoid obtained by formal condensation of the carboxy group of aristolochic acid with the hydroxy group of (1R,2Z,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-ol. It has a role as a plant metabolite. It is an aromatic ester, an organic heterotetracyclic compound, a C-nitro compound, a cyclic acetal, an aromatic ether, an enal, a macrocycle and a sesquiterpenoid. It derives from an aristolochic acid.
The molecule <smiles>CCCOC(=O)C1=CC=C(C=C1)OS(=O)(=O)O</smiles> is a benzoate ester that is propyl 4-hydroxybenzoate in which the phenolic hydrogen has been replaced by a sulfo group. It is an aryl sulfate and a benzoate ester. It derives from a 4-hydroxybenzoic acid. It is a conjugate acid of a propyl 4-hydroxybenzoate sulfate(1-).
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO</smiles> is N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]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>CC1=C2C=CC=C(C2=CC=C1)C(=O)[O-]</smiles> is a member of the class of naphthoates that is 1-naphthoate substituted at position 5 by a methyl group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 5-methyl-1-naphthoic acid.
The molecule <smiles>[C@@H]1(N2C(NC(=O)C(=C2)O)=O)O[C@H](CO)[C@H]([C@H]1O)O</smiles> is A member of the class of uridines that is uridine in which the hydrogen at position 5 of the uracil ring is substituted by a hydroxy group. It is also related to or classified as uridines, organic hydroxy compound.
The molecule <smiles>[C@H]1([C@H](C([C@H]([C@@H](C1[NH3+])O)O)O)O)O</smiles> is the conjugate acid of 1-amino-1-deoxy-scyllo-inositol arising from protonation of the primary amino group. It is a conjugate acid of a 1-amino-1-deoxy-scyllo-inositol.
The molecule <smiles>CC(CCCCCCCCCCCCCC(=O)[O-])O</smiles> is a hydroxy fatty acid anion that is the conjugate base of 15-hydroxypalmitic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 15-hydroxypalmitic acid.
The molecule <smiles>CCOC(=O)C1=C(C(=C(C=C1C)O)C)O</smiles> is 2,4-dihydroxy-3,6-dimethylbenzoic acid ethyl ester. It is also related to or classified as 4-hydroxybenzoate ester .
The molecule <smiles>CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)CC1=CC=CC=C1)C(N)=O</smiles> is A tetrapeptide composed of L-phenylalanine, glycine, L-leucine, and L-methioninamide joined in sequence by peptide linkages. It is a C-terminal fragment of substance P. Its functional parent is glycine. Its functional parent is L-leucine. Its functional parent is L-phenylalanine. Its functional parent is L-methioninamide. It is also related to or classified as tetrapeptide .
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)CC3CCCCC3</smiles> is N-[(4S,7S,8R)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2,2,2-trifluoroethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=C(C=C2C(=C1)CCN3C2=CC4=C(C3=O)C=NC=C4C=C)O</smiles> is a member of the class of isoquinolinonaphthyridines that is 5,6-dihydroisoquinolino[2,1-b][2,7]naphthyridin-8-one bearing additional hydroxy, methoxy and vinyl substituents at positions 2, 3 and 12 respectively. It has a role as a plant metabolite. It is an isoquinolinonaphthyridine, a benzopyridoquinolizidine derivative, an aromatic ether, a member of phenols, an olefinic compound and an isoquinoline alkaloid.
The molecule <smiles>CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC1=CC=CC=C1)C(N)=O</smiles> is A pentapeptide composed of L-phenylalanine, L-phenylalanine, glycine, L-leucine, and L-methioninamide joined in sequence by peptide linkages. It is a C-terminal fragment of substance P. Its functional parent is glycine. Its functional parent is L-leucine. Its functional parent is L-phenylalanine. Its functional parent is L-methioninamide. It is also related to or classified as pentapeptide.
The molecule <smiles>C[N+](C)(C)CCC(=O)[O-]</smiles> is a beta-alanine derivative arising from quaternisation of the nitrogen of beta-alanine with three methyl groups and removal of the proton attached to the carboxy group. It is an osmoprotective compound accumulated by most members of the highly stress-tolerant Plumbaginaceae family. It has a role as a plant metabolite. It is an amino-acid betaine and a beta-alanine derivative.
The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC(=C4)F</smiles> is (6S,7S,8R)-4-(3-fluorophenyl)sulfonyl-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.