mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]1[C@@H]([C@@](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)[N+](=O)[O-])OC</smiles> is a dTDP-sugar having beta-L-evernitrose as the sugar component. It is a dTDP-sugar and a C-nitro compound. It derives from an evernitrose. It is a conjugate acid of a dTDP-beta-L-evernitrose(2-).
The molecule <smiles>C(=O)([O-])C(CC(=O)NCCCC[NH2+]CCCNC(C1=CC=C(C(=C1)O)O)=O)(CC(=O)[O-])O</smiles> is major species at pH 7.3. It is also related to or classified as organic molecular entity.
The molecule <smiles>C\C=C\C=C\C=C\C1=CC2=CC(=O)[C@](C)(OC(=O)C[C@H](C)O)C(=O)C2=CO1</smiles> is an azaphilone that is 7,8-dihydro-6H-isochromene substituted by a hepta-1,3,5-trien-1-yl group at position 3, a [3-hydroxybutanoyl]oxy group at position 7, a methyl group at position 7 and oxo groups at positions 6 and 8 respectively (the 3S,7S stereoisomer). A fungal metabolite, it is isolated from the fermentation broth of Penicillium solitum strain CT2108 and exhibits inhibitory activity against fatty acid synthase as well as fungicidal activity. It has the role of antimicrobial agent. It has the role of antifungal agent. It has the role of EC 2.3.1.85 (fatty acid synthase) inhibitor. It has the role of Penicillium metabolite. It is also related to or classified as carboxylic ester . It is also related to or classified as secondary alcohol .    It is also related to or classified as enone . It is also related to or classified as cyclic ether, isochromenes, azaphilone.
The molecule <smiles>[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4C(C)=CC(C)(C)[N+](CCCC(=O)NCCN5C(=O)C=CC5=O)=c4cc3C(C)(C)c2c1</smiles> is ATTO 635-4. Its functional parent is ATTO 635-2. It is also related to or classified as dicarboximide .
The molecule <smiles>[O-]Cl(=O)(=O)=O.CCNc1cc2[o+]c3cc(N(C)CC)c(C)cc3nc2c2ccccc12</smiles> is oxazine-170. It is also related to or classified as organic heterotetracyclic compound, organic perchlorate salt.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is beta-D-Galp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc with beta-configuration at the anomeric centre of the reducing-end GalNAc residue. It is also related to or classified as beta-D-Galp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc .
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](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino trisaccharide comprised of alpha-neuraminic acid, N-acetyl-beta-D-galactosamine and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3) and (1->4). It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>[18FH]</smiles> is the radioactive isotope of fluorine with relative atomic mass 18.000938. The longest-lived fluorine radionuclide with half-life of 109.77 min.
The molecule <smiles>O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)cc1</smiles> is A tetrahydroxyflavanone having hydroxy groupa at the 3-, 4'-, 5- and 7-positions. It has the role of metabolite. Its functional parent is kaempferol. It is a conjugate acid of (+)-dihydrokaempferol 7-oxoanion. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as secondary alpha-hydroxy ketone .  It is also related to or classified as dihydroflavonols . It is also related to or classified as tetrahydroxyflavanone.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CO)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide that is beta-D-galactopyranosyl-(1->2)-alpha-D-glucopyranoside in which the anomeric hydroxy group has been converted into the corresponding alpha-D-glucopyranosyl derivative. It is also related to or classified as trisaccharide.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino pentasaccharide comprising a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine, linked (1->3), (1->3) and (1->4) respectively, with an alpha-L-fucose residue (1->4)-linked to the N-acetyl-beta-D-glucosamine residue at the non-reducing end. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]2NC(C)=O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O</smiles> is an amino disaccharide comprised of an N-acetyl-alpha-neuraminyl residue linked (2->3) to N-acetyl-alpha-D-galactosamine. It has the role of epitope. It is also related to or classified as amino disaccharide.
The molecule <smiles>C([C@H]([C@@H]([C@@H]([C@H](COP(=O)(O)O)O)O)O)O)O</smiles> is the 1-O-phospho derivative of galactitol. It has a role as an Escherichia coli metabolite. It is a galactitol derivative, an alditol 1-phosphate and a hexitol phosphate. It derives from a galactitol. It is a conjugate acid of a galactitol 1-phosphate(2-).
The molecule <smiles>O\C(=C\C=C(\CC([O-])=O)C([O-])=O)C([O-])=O</smiles> is A 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-) that is the  conjugate base of (2Z,4E)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid. It is also related to or classified as 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-) .
The molecule <smiles>CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N</smiles> is A substituted aniline that is benzene-1,2,4-triamine bearing ethoxycarbonyl and 4-fluorobenzyl substituents at positions N-1 and N-4 respectively. An  anticonvulsant used to treat seizures associated with epilepsy in adults. It has the role of anticonvulsant. It has the role of potassium channel modulator. Its functional parent is benzene-1,2,4-triamine.  It is also related to or classified as organofluorine compound . It is also related to or classified as carbamate ester, substituted aniline, secondary amino compound.
The molecule <smiles>C1C(=C2[C@]3(C4=CC=CC=C4N2)[C@H]5[N@@+]1(CCC=C5CC)CC3)C(=O)OC</smiles> is A methyl ester resulting from the formal condensation of the carboxy group of (5S,12bR,12cS)-7-carboxy-1-ethyl-3,6,8,12c-tetrahydro-4H-5,12b-ethanoindolo[3,2-a]quinolizin-5-ium with methanol. It is also related to or classified as methyl ester . It is also related to or classified as quaternary ammonium ion . It is also related to or classified as organic heteropentacyclic compound, alkaloid ester, monoterpenoid indole alkaloid.
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC([O-])=O</smiles> is an unsaturated fatty acid anion that is the conjugate base of all-cis-8,11,14,17-icosatetraenoic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as straight-chain fatty acid anion, polyunsaturated fatty acid anion.
The molecule <smiles>C1C(=O)[C@@H]([C@H]([C@@H]([C@@]1(COP(=O)([O-])[O-])O)O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 5-epi-valiolone 7-phosphate; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 5-epi-valiolone 7-phosphate.
The molecule <smiles>[H][C@@]12CCC(=C)[C@H](CC\C(C)=C\COP(O)(=O)OP(O)(O)=O)[C@@]1(C)CCCC2(C)C</smiles> is the 5alpha,9alpha,10beta-diastereomer of copalyl diphosphate. It is a conjugate acid of 5alpha,9alpha,10beta-labda-8(20),13-dien-15-yl diphosphate(3-). It is also related to or classified as copalyl diphosphate .
The molecule <smiles>Nc1ccc(cn1)C(O)=O</smiles> is an aminonicotinic acid in which the amino group is situated at position 6 of the pyridine ring. It has the role of metabolite. Its functional parent is nicotinic acid. It is also related to or classified as aminonicotinic acid, aminopyridine, aromatic amine.
The molecule <smiles>CC(C)[C@@]12C[C@@H]1C(=C)C(=O)C2</smiles> is (+)-sabinone.  It is also related to or classified as enone . It is also related to or classified as p-menthane monoterpenoid.
The molecule <smiles>C/C=C(\\C)/C(=O)O[C@H]1[C@]2(C[C@@]3([C@]1([C@H](C4=C5[C@H](C(=O)O[C@H]([C@@]5(CC[C@@H]4[C@@]3([C@H]2CC(=O)OC)C)C)C6=COC=C6)OC(=O)C)OC(=O)C(C)C)O)O)C</smiles> is a limonoid with a phragmalin skeleton isolated from the leaves of Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, an acetate ester, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound and a methyl ester. It derives from an isobutyric acid, a tiglic acid and a trichagmalin C.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O</smiles> is A branched amino trisaccharide in which two N-acetyl-alpha-neuraminyl residues are linked (2->3) and (2->6) to an N-acetyl-alpha-D-galactosamine residue. It has the role of epitope. It is also related to or classified as galactosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino hexasaccharide comprising a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine, linked (1->3), (1->3) and (1->4) respectively, with an alpha-L-fucose residue linked to each N-acetyl-beta-D-glucosamine residue, (1->3)-linked to the reducing-end GlcNAc and (1->4)-linked to the GlcNAc at the non-reducing end. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino hexasaccharide.
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](NC(C)=O)[C@H](O)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino tetrasaccharide comprised of a trisaccharide chain of N-acetyl-alpha-neuraminic acid, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3) and (1->4), to the galactose residue of which is also linked (1->4) an N-acetyl-beta-L-galactosamine residue. It has the role of epitope. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>C1[C@H](NC(=[NH+]1)N)C[C@@H](C(=O)[O-])[NH3+]</smiles> is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of L-enduracididine. It is a conjugate acid of a L-enduracididine.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino hexasaccharide comprising a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetylbeta-D-glucosamine, all linked (1->3), with an alpha-L-fucose residue (1->4)-linked to each N-acetyl-beta-D-glucosamine residue. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino hexasaccharide.
The molecule <smiles>O1[C@H]([C@@H](O)[C@@H](O)[C@H]1O)[C@@H](O)CO</smiles> is an L-mannofuranose that has beta configuration at the anomeric centre. It is also related to or classified as L-mannofuranose .
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC[C@H](C)C(O)=O</smiles> is A Delta(4)-dafachronic acid that has S configuration at position 25 (the carbon attached to the carboxy group). Found in Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. It is a conjugate acid of (25S)-Delta(4)-dafachronate. It is also related to or classified as Delta(4)-dafachronic acid .
The molecule <smiles>C1=CC(=C(C=C1C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)O)[O-]</smiles> is an organic anion obtained by deprotonation of the 5 and 7 positions of cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It derives from a cyanidin cation. It is a conjugate base of a cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside betaine.
The molecule <smiles>[O-]C(=O)C1=CC=C2OCOC2=C1</smiles> is A monocarboxylic acid anion that is the conjugate base of piperonylic acid resulting from the deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>O1CC(N(CC1)C2=CC=C(C=C2)N3C[C@@H](OC3=O)CNC(C=4SC(=CC4)Cl)=O)=O</smiles> is A monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-chlorothiophene-2-carboxylic acid with the amino group of 4-{4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl}morpholin-3-one. An anticoagulant used for prophylaxis of venous thromboembolism in patients with knee or hip replacement surgery. It has the role of anticoagulant. It has the role of EC 3.4.21.6 (coagulation factor Xa) inhibitor. It is also related to or classified as lactam .  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as organochlorine compound . It is also related to or classified as thiophenes, morpholines, oxazolidinone, aromatic amide.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H](O)[C@@H]1N\C(OC1=O)=N/c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is an oxazolidinone that is the N(6)-(4S)-4-[(1R)-1-hydroxyethyl]-5-oxo-1,3-oxazolidin-2-ylidene derivative of adenosine. Obtained by cyclocondensation of N(6)-threonylcarbamoyladenosine.  It is also related to or classified as gamma-lactone . It is also related to or classified as adenosines, oxazolidinone, L-threonine derivative.
The molecule <smiles>C[C@H](C1=CN=C(C=C1)C(F)(F)F)[S@@](=NC#N)(=O)C</smiles> is a [methyl(oxido){1-[6-(trifluoromethyl)pyridin-3-yl]ethyl}-lambda(6)-sulfanylidene]cyanamide that has S configuration at the sulfur atom and R configuration at the carbon attached to position 3 of the pyridine ring. It is an enantiomer of a (SC,RS)-sulfoxaflor.
The molecule <smiles>[H]O[H]</smiles> is an oxygen hydride consisting of an oxygen atom that is covalently bonded to two hydrogen atoms. It has the role of amphiprotic solvent. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of greenhouse gas. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is a conjugate acid of hydroxide. It is also related to or classified as oxygen hydride, mononuclear parent hydride, inorganic hydroxy compound.
The molecule <smiles>Nc1cncc(c1)C(O)=O</smiles> is an aminonicotinic acid in which the amino group is situated at position 5 of the pyridine ring. It has the role of metabolite. Its functional parent is nicotinic acid. It is also related to or classified as aminonicotinic acid, aminopyridine, aromatic amine.
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](COS(O)(=O)=O)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[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 tetrasaccharide comprised of a trisaccharide chain of N-acetyl-alpha-neuraminic acid, 6-O-sulfo-beta-D-glactose and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3) and (1->4), to the GlcNAC residue of which is also linked (1->3) an alpha-L-fucose residue. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>C(CC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])[C@H](C(=O)[O-])[NH3+]</smiles> is a peptide anion arising from deprotonation of the three carboxy groups and protonation of the primary amino group of D-gamma-glutamyl-D-glutamic acid. It is a conjugate base of a D-gamma-glutamyl-D-glutamic acid.
The molecule <smiles>O([C@@H]1[C@@H](O[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)C(O[C@@H]([C@H]1O)CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide consisting of beta-L-fucopyranose and D-glucopyranose residues joined in sequence by a (1->2) glycosidic bond, in which the hydroxy group at position 3 of the glucopyranose moiety has been glycosylated by beta-D-galactopyranose. It is also related to or classified as trisaccharide.
The molecule <smiles>O1[C@@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1C</smiles> is A disaccharide that is alpha-D-galactopyranose in which the hydroxy group at position 6 has been converted into the corresponding alpha-L-fucoside. Its functional parent is alpha-D-galactose. Its functional parent is alpha-L-fucose. It is also related to or classified as glycoside . It is also related to or classified as glycosylgalactose.
The molecule <smiles>Nc1ccncc1C(O)=O</smiles> is an aminonicotinic acid in which the amino group is situated at position 4 of the pyridine ring. It has the role of metabolite. Its functional parent is nicotinic acid. Its functional parent is 4-aminopyridine. It is also related to or classified as aminonicotinic acid, aminopyridine, aromatic amine.
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]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino disaccharide composed of N-acetylneuraminic acid and N-acetyl-alpha-D-galactosamine residues linked (2->6). It has the role of epitope. It is also related to or classified as amino disaccharide, galactosamine oligosaccharide.
The molecule <smiles>C([C@H]([C@H](C(=O)COP(=O)(O)O)O)O)OP(=O)(O)O</smiles> is a ribulose phosphate that is D-ribulose attached to phosphate groups at positions 1 and 5. It is an intermediate in photosynthesis. It has a role as an Escherichia coli metabolite and a plant metabolite. It derives from a D-ribulose. It is a conjugate acid of a D-ribulose 1,5-bisphosphate(4-).
The molecule <smiles>S(O[C@@H]1[C@H](O[C@@H]2OC(=C(O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](NC(=O)C)C(O[C@@H]1CO)O)(O)(=O)=O</smiles> is an oligsaccharide sulfate that is 2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-L-threo-hex-4-enopyranosidurosyl derivative. It is also related to or classified as acetamides, amino disaccharide, monocarboxylic acid, oligosaccharide sulfate.
The molecule <smiles>C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@@H]1O</smiles> is A dTDP-6-deoxy-L-talose(2-) in which the anomeric centre of the pyranose fragment has beta-configuration. It is also related to or classified as dTDP-6-deoxy-L-talose(2-) . It is also related to or classified as organic molecular entity.
The molecule <smiles>[H+].[H]C(=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O)C1=C(Cl)C(CCC1)=C([H])C([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O</smiles> is NIR-820 dye. It has the role of fluorochrome. It is also related to or classified as cyanine dye.
The molecule <smiles>[H][C@@]12CC=C3[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC[C@H](C)C(O)=O)[C@@]1(C)CCC(=O)C2</smiles> is A Delta(7)-dafachronic acid that has S configuration at position 25 (the carbon attached to the carboxy group). It has the role of Caenorhabditis elegans metabolite. It is a conjugate acid of (25S)-Delta(7)-dafachronate. It is also related to or classified as Delta(7)-dafachronic acid .
The molecule <smiles>C/C=C\\1/CN([C@H]2CC3=C(C(=O)C[C@@H]1[C@@H]2C(=O)OC)NC4=CC=CC=C34)C</smiles> is an indole alkaloid that is vobasan in which the bridgehead methyl group is substituted by a methoxycarbonyl group and an additional oxo substituent is present in the 3-position. It has a role as an antiviral agent. It is an indole alkaloid, a methyl ester, an organic heterotetracyclic compound, an aromatic ketone and a cyclic ketone. It derives from a hydride of a vobasan.
The molecule <smiles>[H][C@@]1(CCC(C)=CC1)C(C)=C</smiles> is an optically active form of limonene having (4S)-configuration. It is also related to or classified as limonene .
The molecule <smiles>CCc1cc2CC(Cc2cc1CC)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12</smiles> is A monohydroxyquinoline that consists of 5-[(1R)-2-amino-1-hydroxyethyl]-8-hydroxyquinolin-2-one having a 5,6-diethylindan-2-yl group attached to the amino function. Used as the maleate salt for treatment of chronic obstructive pulmonary disease. It has the role of beta-adrenergic agonist. It has the role of bronchodilator agent.  It is also related to or classified as secondary alcohol . It is also related to or classified as quinolone, monohydroxyquinoline, indanes, secondary amino compound.
The molecule <smiles>[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> is A cholestanoid that is 5alpha-cholest-7-ene substituted at position 3 by an oxo group. It is also related to or classified as cholestanoid, 3-oxo Delta(7)-steroid.
The molecule <smiles>COC1=C(C(=CC=C1)OC)C2=CC3=C(C=C2)C=C(C=C3)CC(C(=O)O)NC(=O)C4=C(C=CC=C4Cl)Cl</smiles> is an N-acyl amino acid that is N-(2,6-dichlorobenzoyl)alanine in which one of the hydrogens at the beta position has been replaced by a N 6-(2,6-dimethoxyphenyl)-2-naphthyl group. It is a member of naphthalenes, a dichlorobenzene, a N-acyl-amino acid and a non-proteinogenic amino acid derivative. It contains a 2,6-dichlorobenzoyl group.
The molecule <smiles>CCc1cc2CC(Cc2cc1CC)[NH2+]C[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12</smiles> is an organic cation that is the conjugate acid of indacaterol, obtained by protonation of the secondary amino group. It is a conjugate acid of indacaterol. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>N[C@@]1([C@H]2C[C@H](CC2OC(=O)CCC(O)=O)[C@H]1c1ccccc1)C(=O)c1ccccc1</smiles> is A dicarboxylic acid monoester that is succinic acid monoesterified with 6-endo-amino-6-exo-benzoyl-5-exo-phenylnorbornan-2-ol. Its functional parent is succinic acid. It is also related to or classified as hemisuccinate, primary amino compound, aromatic ketone, dicarboxylic acid monoester.
The molecule <smiles>CCCC(C(=O)[O-])O</smiles> is the pentanoate anion substituted at the alpha-carbon by a hydroxy group. The conjugate base of 2-hydroxypentanoic acid, it is the predominant species at physiological pH. It has a role as a metabolite. It is a conjugate base of a 2-hydroxypentanoic acid.
The molecule <smiles>O=C1O[C@@H](CC=2C1=C(O)C=3C(=CC(OC)=C4C3O[C@@]56C7=C(C8=C(OC(C)(C)C=C8)C=C7)N=C5C(C)(C)[C@H]9[C@]%10([C@@H]46)NC(=O)[C@]%11(CCCN%11C%10=O)C9)C2)C</smiles> is Waikikiamide B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[H][C@]1(CCC(C)=CC1)C(C)=C</smiles> is an optically active form of limonene having (4R)-configuration. It has the role of plant metabolite. It is also related to or classified as limonene .