mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CN1C(=O)C[C@H](NC1=O)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N1CCC[C@H]1C(N)=O</smiles> is an oligopeptide comprising of (4S)-1-methyl-2,6-dioxohexahydropyrimidine-4-carboxylic acid, L-histidine and L-prolinamide joined in sequence by peptide linkages. It is a thyrotropin-releasing hormone (TRH) analog. Its tetrahydrate form is approved in Japan for the treatment of spinal muscular atrophy. It has the role of analgesic. It has the role of neuroprotective agent. It has the role of nootropic agent. It is also related to or classified as oligopeptide .
The molecule <smiles>C(CC(=O)O)C(=O)O</smiles> is an alpha,omega-dicarboxylic acid resulting from the formal oxidation of each of the terminal methyl groups of butane to the corresponding carboxy group. It is an intermediate metabolite in the citric acid cycle. It has a role as a nutraceutical, a radiation protective agent, an anti-ulcer drug, a micronutrient and a fundamental metabolite. It is an alpha,omega-dicarboxylic acid and a C4-dicarboxylic acid. It is a conjugate acid of a succinate(1-).
The molecule <smiles>OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC(O)=C(O)C(O)=C1</smiles> is A gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3S)-hydroxy group of (+)-gallocatechin. It has the role of plant metabolite. Its functional parent is gallic acid. Its functional parent is (+)-gallocatechin. It is also related to or classified as catechin . It is also related to or classified as polyphenol, gallate ester.
The molecule <smiles>C1CCC(C1)C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@H]3CO)S(=O)(=O)C5=CC=CC=C5</smiles> is [(8S,9S,10R)-6-(benzenesulfonyl)-9-[4-(2-cyclopentylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O=C1C(C2=C(N1)C=CC=C2)(C3=CC=C(C=C3)OC(C)=O)C4=CC=C(C=C4)OC(C)=O</smiles> is oxyphenisatine acetate. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCC/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,13Z)-docosadienoic acid. It is a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (2E,13Z)-docosadienoyl-CoA(4-).
The molecule <smiles>C1NCNCN1</smiles> is 1,3,5-triazinane. It is also related to or classified as triazinane . It is also related to or classified as 1,3,5-triazinanes.
The molecule <smiles>[H][C@]12C[C@@H](O)[C@]([H])(\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C1=C(O2)C(CCCC([O-])=O)=CC=C1</smiles> is A monocarboxylic acid anion that is conjugate base of beraprost, arising from the deprotonation of the carboxy group. Major microspecies at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CCCCC1=C(C2=C(O1)C=CC(=C2)NS(=O)(=O)C)C(=O)C3=CC=C(C=C3)OCCCN(CCCC)CCCC</smiles> is a member of the class of 1-benzofurans used for the treatment of cardiac arrhythmias. It has a role as an anti-arrhythmia drug, an environmental contaminant and a xenobiotic. It is a member of 1-benzofurans, a tertiary amino compound, a sulfonamide, an aromatic ketone and an aromatic ether.
The molecule <smiles>[I-].[H]C(=C([H])c1cc[n+](CC)cc1)c1ccc(cc1)N(C)C</smiles> is 4-(4-dimethylaminostyryl)-1-ethylpyridinium iodide. It is also related to or classified as cyanine dye, organic iodide salt.
The molecule <smiles>C1CC(C1)C(=O)NC[C@@H]2[C@H]([C@H](N2C(=O)CC3=CC=NC=C3)CO)C4=CC=CC=C4</smiles> is N-[[(2S,3R,4S)-4-(hydroxymethyl)-1-(1-oxo-2-pyridin-4-ylethyl)-3-phenyl-2-azetidinyl]methyl]cyclobutanecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H][C@]12C[C@@H](O)[C@]([H])(\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C1=C(O2)C(CCCC(O)=O)=CC=C1</smiles> is an organic heterotricyclic compound that is (3aS,8bS)-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan in which the hydrogens at positions 1R, 2R and 5 are replaced by (3S)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl, hydroxy and 3-carboxypropyl groups, respectively. It is a prostaglandin receptor agonist which is approved to treat pulmonary arterial hypertension in Asia. It has the role of vasodilator agent. It has the role of antihypertensive agent. It has the role of platelet aggregation inhibitor. It has the role of prostaglandin receptor agonist. It has the role of anti-inflammatory agent. It is a conjugate acid of beraprost(1-). It is also related to or classified as secondary allylic alcohol .    It is also related to or classified as secondary alcohol . It is also related to or classified as monocarboxylic acid, organic heterotricyclic compound, enyne.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC/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 a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontaheptaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontaheptaenoyl-CoA.
The molecule <smiles>OC(CS([O-])(=O)=O)C([O-])=O</smiles> is an organosulfonate oxoanion arising from deprotonation of the sulfo and carboxy groups of 3-sulfolactic acid. It is also related to or classified as alkanesulfonate oxoanion . It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>C1CC(C1)CN(C[C@H]2[C@H]([C@H](N2)CO)C3=CC=CC=C3)C(=O)C4=CC=C(C=C4)F</smiles> is N-(cyclobutylmethyl)-4-fluoro-N-[[(2R,3R,4S)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]benzamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CN(C)C(=O)COC(=O)CC1=CC=C(OC(=O)C2=CC=C(NC(N)=[NH2+])C=C2)C=C1</smiles> is A guanidinium ion resulting from the protonation of the guanidyl group of camostat. Major microspecies at pH 7.3. It is a conjugate acid of camostat. It is also related to or classified as guanidinium ion .
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OCCCC</smiles> is a fatty acid ester obtained by the formal condensation of the hydroxy group of butan-1-ol with the carboxy group of oleic acid. It has a role as a human metabolite. It derives from a butan-1-ol and an oleic acid.
The molecule <smiles>CC(C)C1=CC=C(O)C=C1</smiles> is A member of the class of phenols that is phenol which is carrying an isopropyl group at position 4. It has the role of flavouring agent. It is also related to or classified as phenols .
The molecule <smiles>CN1CCCN(CC1)C1=NC2=C(C=C1)C(=O)C(C(=O)NCC1=CN=C(C)C=N1)=C1SC3=C(C=CC=C3)N21</smiles> is an organic heterotetracyclic compound that is 5-oxo-5H-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylic acid substituted by a 4-methyl-1,4-diazepan-1-yl group at position 2 and in which the carboxy group at position 6 is substituted by a [(5-methylpyrazin-2-yl)methyl]nitrilo group. An inhibitor of ribosomal RNA (rRNA) synthesis which specifically inhibits RNA polymerase I-driven transcription of rRNA in several cancer cell lines. It is currently in phase I/II clinical trials for advanced hematologic malignancies and triple-negative breast cancer with BRCA1/2 mutation. It has the role of antineoplastic agent. It has the role of EC 2.7.7.6 (RNA polymerase) inhibitor. It has the role of apoptosis inducer. It is also related to or classified as secondary carboxamide . It is also related to or classified as organic heterotetracyclic compound, pyrazines, diazepine, naphthyridine derivative.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N[C@@H]2CO)CN(C(C)C)C(=O)C3CCC3</smiles> is LSM-40107. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CN(C)C(=O)COC(=O)CC1=CC=C(OC(=O)C2=CC=C(NC(N)=N)C=C2)C=C1</smiles> is A benzoate ester resulting from the formal condensation of the carboxy group of 4-guanidinobenzoic acid with the hydroxy group of 2-(dimethylamino)-2-oxoethyl (4-hydroxyphenyl)acetate. It is a potent inhibitor of the human transmembrane protease serine 2 (TMPRSS2) and its mesylate salt is currently under investigation for its effectiveness in COVID-19 patients. It has the role of anticoronaviral agent. It has the role of antiviral agent. It has the role of antineoplastic agent. It has the role of antihypertensive agent. It has the role of antifibrinolytic drug. It has the role of serine protease inhibitor. It has the role of anti-inflammatory agent. Its functional parent is 4-guanidinobenzoic acid. It is also related to or classified as tertiary carboxamide .   It is also related to or classified as diester . It is also related to or classified as carboxylic ester . It is also related to or classified as guanidines, benzoate ester.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sphingomyelin d18:1 in which the ceramide N-acyl group is specified as lignoceroyl (tetracosanoyl). It has a role as a mouse metabolite. It is a sphingomyelin 42:1 and a sphingomyelin d18:1. It derives from a tetracosanoic acid.
The molecule <smiles>O=C(NCCC1=CC(O)=C(O)C=C1)CCCCCCC/C=C\C/C=C\CCCCC</smiles> is N-linoleoyl dopamine. Its functional parent is dopamine. It is also related to or classified as carboxamide .
The molecule <smiles>C(O)(=O)C=1N2[C@@]([C@@H](C2=O)NC(/C(=N\OC)/C3=CSC(=N3)N)=O)(SCC1C)[H]</smiles> is A cephalosporin compound having methyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side-groups; a cephalosporin antibiotic active against Neisseria gonorrhoeae. It is also related to or classified as cephalosporin .
The molecule <smiles>CC(C)(C1=CC=C(O)C=C1)C1=CC=C(OS(O)(=O)=O)C=C1</smiles> is an aryl sulfate that is bisphenol A in which of the hydroxy groups is substituted by a sulfooxy group. It is a metabolite of bisphenol A that is excreted in human urine. It has the role of human xenobiotic metabolite. It has the role of human urinary metabolite. Its functional parent is bisphenol A. It is a conjugate acid of bisphenol A sulfate(1-). It is also related to or classified as phenols . It is also related to or classified as aryl sulfate.
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)CC=C)O</smiles> is tetraanion of vinylacetyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a vinylacetyl-CoA.
The molecule <smiles>CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(Cl)c2</smiles> is A glycopeptide that is vancomycin lacking the vancoaminyl residue. It has the role of antimicrobial agent. It has the role of bacterial metabolite. Its functional parent is vancomycin aglycone. It is also related to or classified as glycopeptide .   It is also related to or classified as organochlorine compound . It is also related to or classified as heterodetic cyclic peptide, polyphenol, cyclic ether, monosaccharide derivative.
The molecule <smiles>OS(=O)(=O)OC1=CC=C2C=CC=CC2=C1</smiles> is an aryl sulfate that is naphthalene in which the hydrogen at position 2 is replaced by a sulfooxy group. Its functional parent is 2-naphthol. It is a conjugate acid of 2-naphthyl sulfate(1-). It is also related to or classified as naphthalenes, aryl sulfate.
The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4CCCCC4</smiles> is (6R,7S,8S)-4-[cyclohexyl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-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(CC)N1[C@]2([C@@](CC3=C(C2)C=CC=C3O)(C[C@@H](C1)NS(N(CC)CC)(=O)=O)[H])[H]</smiles> is quinagolide. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound.
The molecule <smiles>C1=CC(=CC=C1/C=C/2\\C(=C(C(=O)O2)C3=CC=C(C=C3)O)[O-])O</smiles> is an organic anion that is the conjugate base of isoaspulvinone E, arising from selective deprotonation of the butenolide OH group; major species at pH 7.3. It is a conjugate base of an isoaspulvinone E.
The molecule <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@H](O)[C@@H](O[C@@H]5[C@H](O)[C@@H](O[C@H](CO)[C@@]6([H])O[C@H](O[C@H]7[C@@H](O)[C@H](O)[C@]([H])(O[C@@H]7O[C@H]7[C@@H](O)[C@H](O)[C@]([H])(O[C@@H]7OCCCN)[C@H](O)CO)[C@H](O)CO)[C@@H](O)[C@@H](O)[C@@H]6O)O[C@]([H])([C@H](O)CO)[C@H]5O)O[C@]([H])([C@H](O)CO)[C@H]4O)O[C@]([H])([C@H](O)CO)[C@H]3O)O[C@]([H])([C@H](O)CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> is A linear synthetic octasaccharide derivative consisting of eight D-glycero-alpha-D-manno-heptopyranose residue linked in sequence (1->3), (1->3), (1->3), (1->3), (1->6),(1->2), (1->2). An aminopropyl linker at the reducing end enables printing onto microscope slides.  One of a series of substructures of the Helicobacter pylori O6 O-antigen tridecasaccharide O-antigen used for its immunological evaluation. Its functional parent is alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->3)-alpha-DD-Hep-(1->3)-alpha-DD-Hep-(1->3)-alpha-DD-Hep-(1->3)-alpha-DD-Hep-(1->3)-alpha-DD-Hep-(1->6)-alpha-DD-Hep-(1->2)-alpha-DD-Hep-(1->2)-alpha-DD-Hep-O[CH2]3NH2. It is also related to or classified as glycoside . It is also related to or classified as octasaccharide derivative.
The molecule <smiles>O1C(C(C(C1)CC2=CC(OC)=C(O)C(OC)=C2)COC3OCC(O)C(O)C3O)C4=CC(OC)=C(O)C(OC)=C4</smiles> is Prupaside. It is also related to or classified as glycoside . It is also related to or classified as lignan .
The molecule <smiles>CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1</smiles> is A quaternary ammonium ion obtained by methylation of N-benzyl-N-methyldodecan-1-amine. It is also related to or classified as quaternary ammonium ion .
The molecule <smiles>CC(C)C1=CC=C(OS([O-])(=O)=O)C=C1</smiles> is A phenyl sulfate oxoanion that is the conjugate base of 4-isopropylphenyl sulfate, obtained by deprotonation of the sulfate group; major species at pH 7.3. It is also related to or classified as phenyl sulfate oxoanion .
The molecule <smiles>C1=C(C(=CC(=C1O)O)O)CCN</smiles> is a benzenetriol that is phenethylamine in which the hydrogens at positions 2, 4, and 5 on the phenyl ring are replaced by hydroxy groups. It occurs naturally in human urine, but is also produced as a metabolite of the drug DOPA (used for the treatment of Parkinson's disease). It has a role as a neurotoxin, a human metabolite and a drug metabolite. It is a primary amino compound, a benzenetriol and a catecholamine. It derives from a dopamine.
The molecule <smiles>N[C@H](Cc1c[nH]c2c(Cl)cccc12)C(O)=O</smiles> is A 7-chlorotryptophan in which the chiral centre has D- (R-) configuration. It is also related to or classified as D-alpha-amino acid .  It is also related to or classified as 7-chlorotryptophan . It is also related to or classified as D-tryptophan derivative.
The molecule <smiles>[C@H]1([C@@H](C([C@H]([C@@H](C1O)O)O)OP(=O)([O-])[O-])O)O</smiles> is the dianion of 1D-myo-inositol 3-phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an inositol phosphate oxoanion and a myo-inositol phosphate(2-). It is a conjugate base of a 1D-myo-inositol 3-phosphate.
The molecule <smiles>CC(C)(C1=CC=C(O)C=C1)C1=CC=C(OS([O-])(=O)=O)C=C1</smiles> is A phenyl sulfate oxoanion that is the conjugate base of bisphenol A sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as phenyl sulfate oxoanion .
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CCOS(C)(=O)=O)(=O)N1CCN(CC1)C(CCOS(C)(=O)=O)=O</smiles> is piposulfan. It is also related to or classified as methanesulfonate ester . It is also related to or classified as N-acylpiperazine.
The molecule <smiles>S([C@@]1(NC(=O)[C@H](SC)NC1=O)CC2=CC=C(OCC=C(C)C)C=C2)C</smiles> is Sch 54794. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N[C@@H](CC2=CN(C=N2)C3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])C(=O)N[C@@H](CCC(=O)N)C(=O)O</smiles> is a dipeptide consisting of L-histidine substituted on the alpha and tele (tele) nitrogens by 2,4-dinitrophenyl groups and connected to L-glutamine via a peptide bond. It contains a 2,4-dinitrophenyl group.
The molecule <smiles>C1=C([C@H]([C@H](NC(C(Cl)Cl)=O)CO)O)C=CC(=C1)N</smiles> is A secondary carboxamide resulting from the formal condensation of the amino group of (1R,2R)-2-amino-1-(4-aminophenyl)propane-1,3-diol with the carboxy group of dichloroacetic acid. It is an intermediate used in the biosynthesis pathway of the antibiotic, chloramphenicol. It has the role of prodrug. It is also related to or classified as secondary carboxamide . It is also related to or classified as diol . It is also related to or classified as organochlorine compound . It is also related to or classified as substituted aniline.
The molecule <smiles>Cc1cc(=O)n(-c2ccccc2)n1C</smiles> is A  pyrazolone derivative that is 1,2-dihydropyrazol-3-one substituted with methyl groups at N-1 and C-5 and with a phenyl group at N-2. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. It has the role of antipyretic. It has the role of xenobiotic. It has the role of cyclooxygenase 3 inhibitor. It has the role of environmental contaminant. It is also related to or classified as pyrazolone.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCC/C=C/C(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (2E)-9-hydroxynon-2-enoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-9-hydroxynon-2-enoic acid and an oscr#3.
The molecule <smiles>C[NH2+][C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(Cl)c2</smiles> is A peptide zwitterion obtained by transfer of a proton from the carboxy to the amino group of devancoaminyl vancomycin. It is also related to or classified as peptide zwitterion.
The molecule <smiles>C[C@H]1[C@@H]2C[C@@]2(C[C@H]1O)C(C)C</smiles> is a thujane monoterpenoid in which which a (1R,4S,5S)-thujane skeleton is substituted at C-3 with a hydroxy group, with the new asymmetric centre at C-3 having R-configuration. It is a thujane monoterpenoid and a secondary alcohol.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an anthocyanin cation that is cyanidin(1+) carrying two beta-D-glucosyl residues at positions 3 and 5. It has the role of plant metabolite. Its functional parent is cyanidin cation. It is a conjugate acid of cyanin betaine. It is also related to or classified as beta-D-glucoside . It is also related to or classified as anthocyanin cation .
The molecule <smiles>C1=C(NC(=O)C(=C1O)CCC(=O)C(=O)O)C(=O)O</smiles> is a pyridone that is 4-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxylic acid substituted by a 3-carboxy-3-oxopropyl group at position 5. It is an oxo dicarboxylic acid, a pyridone and a monohydroxypyridine. It is a conjugate acid of a 5-(3'-carboxy-3'-oxopropyl)-4,6-dihydroxypicolinate.
The molecule <smiles>[O-]S(=O)(=O)OC1=CC=C2C=CC=CC2=C1</smiles> is an aryl sulfate oxoanion resulting from the deprotonation of the sulfooxy group of 2-naphthyl sulfate. The major microspecies at pH 7.3. It is also related to or classified as aryl sulfate oxoanion .
The molecule <smiles>COC1=CC=C(C=C1)NC(=O)N2C[C@@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> is (6S,7S,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-N-(4-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[C@H](C(N1C2=CC=CC=C2SC3=C1C=CC=C3)=O)([N+]4(CCCC4)C)C</smiles> is A 1-methyl-1-[1-oxo-1-(10H-phenothiazin-10-yl)propan-2-yl]pyrrolidinium that has S-configuration. It is also related to or classified as 1-methyl-1-[1-oxo-1-(10H-phenothiazin-10-yl)propan-2-yl]pyrrolidinium .
The molecule <smiles>[H]C(C=C([H])C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=CC([H])=C1N(CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S(O)(=O)=O</smiles> is an iminium betaine derived from a Cy5 dye.  It is also related to or classified as Cy5 dye . It is also related to or classified as iminium betaine.
The molecule <smiles>CC(=CCC/C(=C/CCC1C(O1)(C)C)/C)C</smiles> is an epoxide obtained by formal epoxidation across the 2,3-double bond of (6E)-2,6,11-trimethyldodeca-2,6,10-triene It is an epoxide and an olefinic compound.
The molecule <smiles>[Cl-].[H]C(=C1C=Cc2ccccc2N1CC)c1ccc2ccccc2[n+]1CC</smiles> is 1,1'-diethyl-2,2'-cyanine chloride. It is also related to or classified as organic chloride salt, 1,1'-diethyl-2,2'-cyanine halide.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[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[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)CO)O)NC(=O)C)CO)O)CO)O)O</smiles> is an amino pentasaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galactopyranosyl, beta-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl, beta-D-galactopyranosyl and D-glucopyranose residues joined in sequence by (1->3), (1->3), (1->3) and (1->4) glycosidic bonds. It is an amino pentasaccharide and a member of acetamides. It derives from a beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc.
The molecule <smiles>[C@@H](C(N1C2=CC=CC=C2SC3=C1C=CC=C3)=O)([N+]4(CCCC4)C)C</smiles> is A 1-methyl-1-[1-oxo-1-(10H-phenothiazin-10-yl)propan-2-yl]pyrrolidinium that has R-configuration. It is also related to or classified as 1-methyl-1-[1-oxo-1-(10H-phenothiazin-10-yl)propan-2-yl]pyrrolidinium .
The molecule <smiles>C1CC(C1)(C(=O)O)C(=O)[O-]</smiles> is a dicarboxylic acid monoanion. It is a conjugate base of a cyclobutane-1,1-dicarboxylic acid. It is a conjugate acid of a cyclobutane-1,1-dicarboxylate(2-).
The molecule <smiles>CC[C@]1(C)O[C@@H]1CC\C(C)=C\CC\C(C)=C\C(=O)OC</smiles> is A member of the juvenile hormone family of compounds that is the methyl ester of  (2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoic acid.  It is also related to or classified as epoxide . It is also related to or classified as fatty acid methyl ester . It is also related to or classified as enoate ester . It is also related to or classified as juvenile hormone.
The molecule <smiles>CN1Cc2c3OCOc3ccc2-c2ccc3cc4OCOc4cc3c12</smiles> is A benzophenanthridine alkaloid obtained by selective hydrogenation of the 13,14-position of sanguinarine. It has the role of metabolite. It has the role of antifungal agent. It is also related to or classified as benzophenanthridine alkaloid.