mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C([C@@H](CC([O-])=O)O)[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]</smiles> is L-carnitine-d9. It is also related to or classified as carnitine . It is also related to or classified as deuterated compound.
The molecule <smiles>CSCC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCC(O)=O)C(O)=O</smiles> is A tetrapeptide composed of L-glutamic acid, L-arginine, glycine, and L-methionine joined in sequence by peptide linkages. Its functional parent is glycine. Its functional parent is L-glutamic acid. Its functional parent is L-arginine. Its functional parent is L-methionine. It is also related to or classified as tetrapeptide .
The molecule <smiles>C1[C@]23[C@@]4(CC[C@]5([C@]([C@@]4(CC[C@]2(C([C@H](C1)O)(C)C)[H])[H])(CC[C@@]5([C@@H](CC[C@@H](C(=C)C)C)C)[H])C)C)C3</smiles> is A pentacyclic triterpenoid that is (24S)-methyl-9beta,19-cyclolanost-25-ene which carries a hydroxy group at position 3beta. It is isolated from several plant species inclduing Turraeanthus  and Tillandsia. It has the role of plant metabolite.  It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>C1C[C@@H]2C(C(=C([C@H]1C2)SC3=CC=CC=C3)C(C4=CC=C(C=C4Cl)S(C)(=O)=O)=O)=O</smiles> is A 3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one that has (1S,5R) configuration. The proherbicide benzobicyclon is a racemate consisting of equimolar amounts of this compound and its enantiomer. It is also related to or classified as 3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one .
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC=C(C=C4)F</smiles> is LSM-39120. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C</smiles> is 2-methoxy-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O)O[C@@H](C)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A branched amino pentasaccharide consisting of four alpha-L-rhamnose residues (one at the reducing end) and a single beta-D-N-acetylglucosamine residue. It is also related to or classified as amino pentasaccharide.
The molecule <smiles>C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])/C)CCC=C2C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of diphosphate OH groups of (-)-kolavenyl diphosphate; major species at pH 7.3. It is a conjugate base of a (-)-kolavenyl diphosphate. It is an enantiomer of a (+)-kolavenyl diphosphate(3-).
The molecule <smiles>[C-]#[N+]/C=C\\C1=CNC2=CC=CC=C21</smiles> is a 3-(2-isocyanovinyl)indole in which the double bond of the isocyanovinyl group has Z (cis-) configuration. An antibacterial agent isolated from a species of Pseudomonas. It has a role as an antibacterial agent and a bacterial metabolite.
The molecule <smiles>CC(C)C[C@@]([H])(/C(=N/[C@](CC1=CC=C(C=C1)O)([H])/C(=N/[C@](CC(C)C)([H])/C(=N/[C@](C(C)C)([H])/C(=N/[C@](CS)([H])/C(=N/C/C(=N/[C@](CCC(=O)O)([H])/C(=N/[C@](CCCNC(=N)N)([H])/C(=N/C/C(=N/[C@](CC2=CC=CC=C2)([H])/C(=N/[C@](CC3=CC=CC=C3)([H])/C(=N/[C@](CC4=CC=C(C=C4)O)([H])/C(=N/[C@]([C@](C)([H])O)([H])/C(=N/[C@](CCCCN)([H])C(N5CCC[C@@]5([H])/C(=N/[C@]([C@](C)([H])O)([H])C(=O)O)/O)=O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)\N=C(\[C@@](C)([H])\N=C(\[C@@](CCC(=O)O)([H])\N=C(\[C@@](C(C)C)([H])\N=C(\[C@@](CC(C)C)([H])\N=C(\[C@@](CC6=CN=CN6)([H])\N=C(\[C@@](CO)([H])\N=C(\C\N=C(\[C@@](CS)([H])\N=C(\[C@@](CC(C)C)([H])\N=C(\[C@@](CC7=CN=CN7)([H])\N=C(\[C@@](CCC(=N)O)([H])\N=C(\[C@@](CC(=N)O)([H])\N=C(\[C@@](C(C)C)([H])\N=C(\[C@@](CC8=CC=CC=C8)([H])N)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O.CC[C@@](C)([H])[C@@]([H])(/C(=N/[C@](C(C)C)([H])/C(=N/[C@](CCC(=O)O)([H])/C(=N/[C@](CCC(=N)O)([H])/C(=N/[C@](CS)([H])/C(=N/[C@](CS)([H])/C(=N/[C@]([C@](C)([H])O)([H])/C(=N/[C@](CO)([H])/C(=N/[C@]([C@@](C)(CC)[H])([H])/C(=N/[C@](CS)([H])/C(=N/[C@](CO)([H])/C(=N/[C@](CC(C)C)([H])/C(=N/[C@](CC1=CC=C(C=C1)O)([H])/C(=N/[C@](CCC(=N)O)([H])/C(=N/[C@](CC(C)C)([H])/C(=N/[C@](CCC(=O)O)([H])/C(=N/[C@](CC(=N)O)([H])/C(=N/[C@](CC2=CC=C(C=C2)O)([H])/C(=N/[C@](CS)([H])/C(=N/[C@](CC(=N)O)([H])C(=O)O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)\N=C(\CN)/O</smiles> is A manufactured insulin analog that has swapped two amino acids (lysine and proline) at the end of the B chain. It has the role of hypoglycemic agent. It is also related to or classified as organic molecular entity.
The molecule <smiles>C(C(CCCCCC/C=C\CCCCCC)O)(=O)[O-]</smiles> is A 2-hydroxy fatty acid anion that is the conjugate base of  2-hydroxypalmitoleic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is palmitoleate. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as 2-hydroxy fatty acid anion . It is also related to or classified as monounsaturated fatty acid anion .
The molecule <smiles>C1C[C@H]2C(C(=C([C@@H]1C2)SC3=CC=CC=C3)C(C4=CC=C(C=C4Cl)S(C)(=O)=O)=O)=O</smiles> is A 3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one that has (1R,5S) configuration. The proherbicide benzobicyclon is a racemate consisting of equimolar amounts of this compound and its enantiomer. It is also related to or classified as 3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one .
The molecule <smiles>CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]</smiles> is a peptide anion obtained by deprotonation of the four carboxy groups of Ac-Asp-Glu-Glu; major species at pH 7.3. It is a conjugate base of an Ac-Asp-Glu-Glu.
The molecule <smiles>C[C@@H]1O[C@H](C[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O</smiles> is A trisaccharide consisting of rhamnose, 2-deoxyrhamnose and N-acetylglucosamine residues in a linear sequence, joined via alpha-linkages. It is also related to or classified as amino trisaccharide.
The molecule <smiles>C[C@@H]1C[C@]2([C@@H](O2)C)C(=O)O[C@@H]3CCN(C/C=C(\\C3=O)/COC(=O)[C@]1(C)O)C</smiles> is a pyrrolizine alkaloid that is produced by several Jacobaea and Senecio species. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, a tertiary amino compound, a tertiary alcohol, a pyrrolizine alkaloid, an organic heterobicyclic compound, a spiro-epoxide and an enone.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C[C@H](/C=C/C=C\\CCCC(=O)[O-])OO</smiles> is a HPETE anion obtained by deprotonation of the carboxy group of 9(R)-HPETE; major species at pH 7.3. It is a HPETE anion and a 9-HPETE(1-). It is an enantiomer of a 9(S)-HPETE(1-).
The molecule <smiles>OC1C(O)c2ccccc2C2OC12</smiles> is 1,2-dihydroxy-3,4-epoxy-1,2,3,4-tetrahydronaphthalene. It has the role of mouse metabolite. It is also related to or classified as epoxide . It is also related to or classified as tetralins.
The molecule <smiles>CC1=CC=CC=C1S(=O)(=O)N2CCCCN3[C@H](C2)[C@@H]([C@@H]3CO)C4=CC=C(C=C4)C#CCN(C)C</smiles> is [(8S,9S,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-(2-methylphenyl)sulfonyl-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>C(C)CCCCCC/C=C\CCCCCCCCCCC(C(=O)[O-])O</smiles> is A 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxyerucic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is erucate. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as 2-hydroxy fatty acid anion . It is also related to or classified as monounsaturated fatty acid anion .
The molecule <smiles>C1CC2C(C(=C(C1C2)SC3=CC=CC=C3)C(C4=CC=C(C=C4Cl)S(C)(=O)=O)=O)=O</smiles> is A carbobicyclic compound that is bicyclo[3.2.1]oct-3-en-2-one which is substituted at positions 3 and 4 by 2-chloro-4-(methylsulfonyl)benzoyl and phenylthio groups, respectively. It is also related to or classified as organic sulfide . It is also related to or classified as sulfone . It is also related to or classified as carbobicyclic compound, cyclic ketone, aromatic ketone, monochlorobenzenes.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=NC=C3</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)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)CO)CO)NC(=O)C)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O</smiles> is a branched amino pentasaccharide comprising a linear sequence of alpha-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactosamine and beta-D-glucosamine residues linked (1->3), (1->4) and (1->4), with an N-acetyl-alpha-neuraminic acid residue linked (2->6) to the N-acetyl-beta-D-glucosamine residue. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CC[C@H](C)C(=O)CC(C)C1CC1C[C@H]([C@@H](CC)C(=O)[O-])O</smiles> is the conjugate base of ketomycolic acid type-1 (XI). A class of mycolic acids characterized by the presence of a proximal trans-cyclopropyl group followed by a distal oxo group and a (CH-CH3) fragment of (S) stereochemistry in the meromycolic chain.
The molecule <smiles>CC(=C)C(CCC(C)=O)CC([O-])=O</smiles> is A 6-oxo monocarboxylic acid anion that is the conjugate base of 3-isopropenyl-6-oxoheptanoic acid; major species at pH 7.3. Its functional parent is heptanoate. It is also related to or classified as 6-oxo monocarboxylic acid anion.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CC=C3</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC\C=C/C[C@@H]1[C@H](CCCCCCCC([O-])=O)C=CC1=O</smiles> is conjugate base of (9R,13R)-12-oxophytodienoic acid. It is also related to or classified as oxo monocarboxylic acid anion.
The molecule <smiles>C(=O)(C(CCCCCCCC/C=C\CCCCCCCC)O)[O-]</smiles> is A 2-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of 2-hydroxygondoic acid; major species at pH 7.3. It is also related to or classified as 2-hydroxy fatty acid anion .
The molecule <smiles>C(CCCCCCC\C=C/C=C/[C@H](CCCCC)O)(=O)[O-]</smiles> is A hydroxy fatty acid anion that is the conjugate base of 13(S)-HODE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is also related to or classified as 13-HODE(1-) .
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=NC=C3)C</smiles> is 1-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-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]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A trisaccharide consisting of two alpha-L-rhamnose residues and an alpha-D-galactose residue in a linear (1->3), (1->2) sequence. It is also related to or classified as trisaccharide.
The molecule <smiles>S([O-])(=O)(=O)CCNC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C[C@@H]2O)[H])[H])(CC1)[H])C)[H])C.[Na+].O</smiles> is Taurocholic acid sodium salt hydrate. It is also related to or classified as bile acid taurine conjugate.
The molecule <smiles>CC(C)C[C@@H](C(=O)[O-])NC(=O)[C@H](CC1=CN=CN1)[NH3+]</smiles> is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of His-Leu. Major species at pH 7.3. It is a tautomer of a His-Leu.
The molecule <smiles>CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O.C(C[C@@H](C(=O)O)N)CN=C(N)N</smiles> is an organoammonium salt obtained by combining perindopril with one molar equivalent of L-arginine. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and an antihypertensive agent. It contains a L-argininium(1+) and a perindopril(1-).
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)CC3=CC(=CC=C3)F)C</smiles> is N-[(4R,7R,8S)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-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(\CCCCCCC(C(=O)[O-])O)=C\CCCCCCCC</smiles> is A 2-hydroxyoctadecenoate resulting from the deprotonation of the carboxy group of 2-hydroxyoleic acid; major species at pH 7.3. It is also related to or classified as 2-hydroxyoctadecenoate .
The molecule <smiles>C(CCCCCCC\C=C/C=C/[C@@H](CCCCC)O)(=O)O</smiles> is A 13-HODE in which the stereocentre at position 13 has S-configuration. It is a conjugate acid of 13(R)-HODE(1-). It is also related to or classified as 13-HODE .
The molecule <smiles>CC1=C(C=CC2=C1C=C(C#N)N2)CN3CCC(CC3)NC4=C5C=C(CC(F)(F)F)SC5=NC=N4</smiles> is MI-463. It has the role of inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@]34CO4)O2)OC(=O)C)C)C</smiles> is a tetracyclic spiroepoxide which acts as an antifungal and protein synthesis inhibitor. It has a role as an antifungal agent, a protein synthesis inhibitor and an antineoplastic agent. It is an epoxide and an organic heterotetracyclic compound.
The molecule <smiles>C(CCC(=O)N)CC(CCS)S</smiles> is a dithiol and a monocarboxylic acid amide. It has a role as a human metabolite, a cofactor, a Saccharomyces cerevisiae metabolite and a mouse metabolite.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(O)=C(C(O)=C2)C(=O)CCC3=CC=C(O)C=C3)CO</smiles> is an aryl beta-D-glucoside that is phloretin attached to a beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It is isolated from the leaves of the Chinese sweet tea Lithocarpus polystachyus and exhibits significant anti-hyperglycemic, anti-oxidative and anti-inflammatory properties. It has the role of antioxidant. It has the role of sweetening agent. It has the role of anti-inflammatory agent. It has the role of plant metabolite. Its functional parent is phloretin. It is also related to or classified as aryl beta-D-glucoside, monosaccharide derivative, dihydrochalcones.
The molecule <smiles>[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(NC(=O)CCCCCCCCCCCCCCC)CO[C@@H]1O[C@@H]([C@@H](O[C@H]2[C@@H]([C@@H](O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(C)=O)[C@H]([C@@H](CO)O2)O)O)[C@@H]([C@H]1O)O)CO</smiles> is N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(d18:1(4E)/16:0). It is also related to or classified as N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide(d18:1(4E)) . It is also related to or classified as organic molecular entity.
The molecule <smiles>C(CCCCCCC\C=C/C=C/[C@@H](CCCCC)O)(=O)[O-]</smiles> is A 13-HODE(1-) that is the conjugate base of 13(R)-HODE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 13-HODE(1-) . It is also related to or classified as organic molecular entity.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)CC4=CC=C(C=C4)F</smiles> is LSM-39126. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H][C@@]1(O[C@](O)(C[C@@H](O[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)C(O)=O)[C@H](O)CO</smiles> is A trisaccharide consisting of three 3-deoxy-D-manno-oct-2-ulose residues in a linear sequence, joined via alpha-linkages. It has the role of epitope. It is also related to or classified as amino trisaccharide.
The molecule <smiles>COC1=CN=C2C=CC(=O)N3C2=C1C4=CC=CC=C43</smiles> is an indole alkaloid that is the 1-methoxy derivative of canthinone. Isolated from Ailanthus altissima and Leitneria floridana, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is an indole alkaloid, an organic heterotetracyclic compound and an aromatic ether. It derives from a canthin-6-one.
The molecule <smiles>C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1</smiles> is a 3beta-hydroxy steroid resulting from the substitution of the 3beta-hydrogen of tomatidane by a hydroxy group. It is an azaspiro compound, an oxaspiro compound and a 3beta-hydroxy steroid. It derives from a hydride of a tomatidane.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is an aminotrisaccharide consisting of two rhamnose residues and one N-acetylglucosamine residue in a linear sequence, joined via alpha-linkages. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>O(C1OC=C(C2C1C(O)(CC2)C)C(OC)=O)C3OC(C(O)C(O)C3O)CO</smiles> is 5-Chloro-2-(4-(2-(2-hydroxyethoxy)ethyl)piperazin-1-yl)-N-(6-(3-methoxybenzamido)pyridin-3-yl)isonicotinamide. It is also related to or classified as glycoside . It is also related to or classified as iridoid monoterpenoid.
The molecule <smiles>C(CCCCCCCCC)CCCCCCCC(OP(OC[C@H]1O[C@@H](N2C=3N=CN=C(N)C3N=C2)[C@@H]([C@@H]1O)O)(=O)[O-])=O</smiles> is octadecanoyl-AMP(1-). It is also related to or classified as saturated fatty acyl-AMP(1-) . It is also related to or classified as long-chain fatty acyl-AMP(1-) .
The molecule <smiles>O=C(CCC/C=C\C/C=C\C/C=C\[C@H](/C=C\CCCCC)O)O</smiles> is A 13-HETE in which the stereocentre at position 13 has S-configuration. It is a conjugate acid of 13(S)-HETE(1-). It is also related to or classified as 13-HETE .
The molecule <smiles>CC1=C(SCCO1)C(=O)NC1=CC=CC=C1</smiles> is an anilide obtained by formal condensation of the amino group of aniline with the carboxy group of 2-methyl-5,6-dihydro-1,4-oxathiine-3-carboxylic acid. A fungicide for control of bunts and smuts that is normally used as a seed treatment. It has the role of EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor. It has the role of antifungal agrochemical. It is also related to or classified as anilide . It is also related to or classified as secondary carboxamide .   It is also related to or classified as enamide . It is also related to or classified as oxacycle, organosulfur heterocyclic compound, anilide fungicide.
The molecule <smiles>O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(=O)NC(CCC(O)=O)C(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]</smiles> is Glutamate conjugated chenodeoxycholic acid. It is also related to or classified as bile acid glycine conjugate.
The molecule <smiles>[O-]I=O</smiles> is a monovalent inorganic anion obtained by deprotonation of iodous acid. It is an iodine oxoanion and a monovalent inorganic anion. It is a conjugate base of an iodous acid.
The molecule <smiles>C1=CC2=C(C=C1O)NC=C2C(=O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is an O-acyl carbohydrate obtained by formal condensation of the carboxy group of 6-hydroxyindole-3-carboxylic acid with the anomeric hydroxy group of D-glucose. It has a role as a metabolite. It is an indolyl carbohydrate, an O-acyl carbohydrate and a D-glucoside. It derives from an indole-3-carboxylic acid.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)OC</smiles> is 1-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C/C(=C/C=C(/C([O-])=O)\O)/C</smiles> is A 6-oxo monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (2Z,4E)-2-hydroxy-5-methyl-6-oxohexa-2,4-dienoic acid. The major species at pH 7.3. It is also related to or classified as 6-oxo monocarboxylic acid anion.
The molecule <smiles>O=C(CCC/C=C\C/C=C\C/C=C\[C@H](/C=C\CCCCC)O)[O-]</smiles> is A 13-HETE anion that is the conjugate base of 13(S)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 13-HETE(1-) .
The molecule <smiles>C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O</smiles> is A pentasaccharide consisting of four rhamnose residues (one at the reducing end) and one N-acetylglucosamine residue in a linear sequence, joined via alpha-linkages. It has the role of epitope. It is also related to or classified as amino pentasaccharide.
The molecule <smiles>CN1CCN(CC1)C2CCN(CC2)C=3C=CC(=C(C3)OC)NC4=NC=C(/C(=N/C5=CC=CC=C5P(C)(C)=O)/N4)Cl</smiles> is brigatinib. It has the role of antineoplastic agent. It has the role of tyrosine kinase inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(C(C1CNC2=C(N1)C(=O)NC(=N2)N)O)O</smiles> is a tetrahydropterin, a member of biopterins and a diol. It has a role as a prosthetic group, a coenzyme, a nutraceutical and a human metabolite.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](CO)O)O)O)O)O)O</smiles> is a disaccharide consisting of beta-D-galactopyranose and D-glucitol joined by a 1->4 glycosidic bond. It is used as a laxative, as an excipient, and as replacement bulk sweetener in some low-calorie foods. It has a role as a laxative, an excipient and a cathartic.
The molecule <smiles>CC(=C)[C@@H](CCC(C)=O)CC([O-])=O</smiles> is an optically active form of 3-isopropenyl-6-oxoheptanoate having (3S)-configuration. Its functional parent is (4S,7R)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one. Its functional parent is (4R,7S)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one. It is also related to or classified as 3-isopropenyl-6-oxoheptanoate .
The molecule <smiles>CS(=O)(=O)NC1=CC([C@@H](O)CN)=C(F)C=C1</smiles> is A sulfonamide that is benzene substituted by (methylsulfonyl)amino, (1R)-2-amino-1-hydroxyethyl and fluoro groups at positions 1, 3 and 4, respectively. It is a selective agonist of alpha1A adrenoreceptor. It has the role of alpha-adrenergic agonist.  It is also related to or classified as sulfonamide . It is also related to or classified as secondary alcohol .  It is also related to or classified as monofluorobenzenes . It is also related to or classified as ethanolamines, primary amino compound.
The molecule <smiles>COC(=O)NCC1=CC(=CC=C1Cl)C(C)=NOCC1=NC(C)=CC=C1</smiles> is A member of the class of methylpyridines that is (6-methylpyridin-2-yl)methanol in which the hydroxy group is substituted by a [1-(4-chloro-3-{[(methoxycarbonyl)amino]methyl}phenyl)ethylidene]amino group.   It is also related to or classified as oxime O-ether . It is also related to or classified as carbamate ester, methylpyridines, monochlorobenzenes.