mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of malonyl-CoA methyl ester; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
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[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino pentasaccharide comprising the linear sequence alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal with an additional beta-D-Glc residue attached to the GlcNAc at the 6-position. It is also related to or classified as glucosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C(\S)=C\CC([O-])=O</smiles> is an acyl-CoA oxoanion obtained by deprotonation of the phosphate, diphosphate and carboxy groups of (2Z)-4-carboxy-2-sulfanylbut-2-enoyl-CoA. It is also related to or classified as acyl-CoA oxoanion.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino tetrasaccharide comprising N-acetyl-D-galactosamine at the reducing end with a N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 3-position. It is also related to or classified as galactosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>[O-]C(=O)c1cccs1</smiles> is A monocarboxylic acid anion that is the conjugate base of thiophene-2-carboxylic acid, obtained by 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>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)[C@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C</smiles> is A cholesteryl 6-O-acyl-beta-D-galactoside having oleoyl as the 6-O-acyl group. It is also related to or classified as cholesteryl 6-O-acyl-beta-D-galactoside .
The molecule <smiles>[H]C(=O)Cc1ccc(O)c(c1)[N+]([O-])=O</smiles> is A C-nitro compound that is phenylacetaldehyde substituted at positions 3 and 4 by nitro and hydroxy groups respectively. It is a conjugate acid of 4-hydroxy-3-nitrophenylacetaldehyde(1-). It is also related to or classified as phenylacetaldehydes, 2-nitrophenols.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1ccccc1</smiles> is an N-acetyl-beta-D-glucosaminide having phenyl as the anomeric substituent. It is also related to or classified as N-acetyl-beta-D-glucosaminide .
The molecule <smiles>NCCc1ccc(O)c(c1)[N+]([O-])=O</smiles> is tyramine substituted at position 3 by a nitro group. Its functional parent is tyramine. It is also related to or classified as tyramines, 2-nitrophenols.
The molecule <smiles>CCCCCCCCCCNCCN[C@@]1(C)C[C@@H](O[C@@H](C)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]3C(=O)N[C@H]4C(=O)N[C@@H]([C@H](O)c5ccc(Oc1cc3c2)c(Cl)c5)C(=O)N[C@H](C(O)=O)c1cc(O)c(CNCP(O)(O)=O)c(O)c1-c1cc4ccc1O</smiles> is A glycopeptide that is vancomycin substituted at position N-3'' by a 2-(decylamino)ethyl group and at position C-29 by a (phosphonomethyl)aminomethyl group. Used as its hydrochloride salt for treatment of adults with complicated skin and skin structure infections caused by bacteria. It has the role of antimicrobial agent. It has the role of antibacterial drug. Its functional parent is vancomycin. It is also related to or classified as glycopeptide .
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1Oc1ccccc1</smiles> is an N-acetyl-alpha-D-glucosaminide having phenyl as the anomeric substituent. It is also related to or classified as N-acetyl-alpha-D-glucosaminide .
The molecule <smiles>Nc1nc(N)c2nc(CC(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1</smiles> is A pteridine that is the N-4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl derivative of L-glutamic acid. Used for treatment of Peripheral T-Cell Lymphoma, an aggressive form of non-Hodgkins lymphoma. It has the role of antimetabolite. It has the role of antineoplastic agent. It has the role of EC 1.5.1.3 (dihydrofolate reductase) inhibitor.   It is also related to or classified as terminal acetylenic compound . It is also related to or classified as N-acyl-L-glutamic acid, pteridines.
The molecule <smiles>C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(O)=O)C(O)=O</smiles> is A tetrapeptide comprising L-alanyl, gamma-D-glutamyl, L-lysyl and D-alanine residues coupled in sequence. It is also related to or classified as tetrapeptide .
The molecule <smiles>C1=C(C(=CC(=C1)NC=2N=CC=C(N2)N(C=3C=CC=4C(C3)=NN(C4C)C)C)S(N)(=O)=O)C</smiles> is A pyrimidine that is 5-(pyrimidin-2-yl}amino-2-methylbenzenesulfonamide substituted at position 4 by a (2,3-dimethylindazol-6-yl)(methyl)amino group. Used as its hydrochloride salt for treatment of kidney cancer. It has the role of antineoplastic agent. It has the role of tyrosine kinase inhibitor. It has the role of angiogenesis modulating agent. It has the role of vascular endothelial growth factor receptor antagonist. It is also related to or classified as sulfonamide . It is also related to or classified as aminopyrimidine, indazoles.
The molecule <smiles>OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A D-glucosyl-D-mannose with the two components joined by an alpha-(1->6)-linkage. It has the role of carbohydrate allergen. It is also related to or classified as D-glucosyl-D-mannose.
The molecule <smiles>[H+].C1=C(C(=CC(=C1)NC=2N=CC=C(N2)N(C=3C=CC=4C(C3)=NN(C4C)C)C)S(N)(=O)=O)C</smiles> is an organic cation that is the conjugate acid of pazopanib. It is a conjugate acid of pazopanib. It is also related to or classified as organic cation.
The molecule <smiles>OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is A linear pentasaccharide comprising one glucose (at the reducing end) and four mannose residues joined by sequential alpha-(1->6)-, alpha-(1->2)-, alpha-(1->2)- and alpha-(1->2)-linkages. It is also related to or classified as pentasaccharide.
The molecule <smiles>Cl.C1=C(C(=CC(=C1)NC=2N=CC=C(N2)N(C=3C=CC=4C(C3)=NN(C4C)C)C)S(N)(=O)=O)C</smiles> is A hydrochloride salt prepared from equimolar amounts of pazopanib and hydrochloric acid. Used for treatment of kidney cancer. It has the role of antineoplastic agent. It has the role of tyrosine kinase inhibitor. It has the role of angiogenesis modulating agent. It has the role of vascular endothelial growth factor receptor antagonist. It is also related to or classified as hydrochloride.
The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CF</smiles> is an acyl-CoA oxoanion that results from the removal of four protons from the phosphate groups of fluoroacetyl-CoA. Protonated to pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)C=Cc1ccc(O)cc1</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (4-coumaroyl)acetic acid. It is a conjugate acid of (4-coumaroyl)acetyl-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>O([C@@H]1[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@H]3[C@@H](O)[C@H](O)[C@H](OC3O)CO)CO)O[C@@H]([C@@H](O)[C@@H]1O)CO)[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O)CO)CO</smiles> is A mannopentaose consisting of five D-mannopyranose residues linked by four alpha-(1->2)-linkages. It is also related to or classified as mannopentaose.
The molecule <smiles>COC(=O)C(CC(O)=O)c1ccccc1</smiles> is A dicarboxylic acid monoester that is methyl succinate substituted at position 2 by a phenyl group. Its functional parent is succinic acid. It is a conjugate acid of 4-methoxy-4-oxo-3-phenylbutanoate. It is also related to or classified as methyl ester . It is also related to or classified as dicarboxylic acid monoester.
The molecule <smiles>O1C(O)[C@H]([C@@H](O)[C@H](O)[C@H]1CO[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O)CO)CO)CO)CO)O</smiles> is A linear mannopentaose comprising five D-mannose residues joined by sequential alpha-(1->2)-, alpha-(1->2)-, alpha-(1->2)- and alpha-(1->6)-linkages. It is also related to or classified as mannopentaose.
The molecule <smiles>OC(=O)C1CCC(=O)C1</smiles> is an alicyclic ketone that is oxocyclopentanone substituted at position 3 by a carboxy group. It is a conjugate acid of 3-oxocyclopentanecarboxylate. It is also related to or classified as 4-oxo monocarboxylic acid, alicyclic ketone.
The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2OC(O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A linear tetrasaccharide in which four mannopyranose residues are joined by alpha-(1->2)-, alpha-(1->2)- and alpha-(1->6)-linkages. It is also related to or classified as mannotetraose.
The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)C=Cc1ccc(O)cc1</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (4-coumaroyl)acetyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](OC[C@H]3OC(O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A mannotetrose comprising four D-mannose residues joined by alpha-(1->2)-, alpha-(1->6)- and alpha-(1->6)-linkages. It is also related to or classified as mannotetraose.
The molecule <smiles>OC(=O)CNCC#N</smiles> is A nitrile that is the N-cyanomethyl derivative of glycine. It is a conjugate acid of N-(cyanomethyl)glycinate.  It is also related to or classified as aliphatic nitrile . It is also related to or classified as glycine derivative.
The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(F)cccc1Cl)C(C)=O</smiles> is an organyl group formed by loss of OH from the carboxy group of  flucloxacillin. It has the role of antibacterial agent. It is also related to or classified as penicilloyl group allergen, organyl group.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> is an amino tetrasaccharide comprised of a linear sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked (1->4), (1->6) and (1->4). It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3OC(O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A mannotriose consisting of three alpha-(1->6)-linked D-mannopyranose units with undefined stereochemistry at the reducing end. It is also related to or classified as mannotriose.
The molecule <smiles>[H]C(=O)\C=C\C=C(/O)C(O)=O</smiles> is A 2-hydroxy-6-oxohexa-2,4-dienoic acid in which the double bonds at positions 2 and 4 have Z- and E-configuration respectively. It is a conjugate acid of (2Z,4E)-2-hydroxy-6-oxohexa-2,4-dienoate. It is also related to or classified as 2-hydroxy-6-oxohexa-2,4-dienoic acid .
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A glycosylglucose in which the glycosyl moiety is L-rhamnose linked alpha to C-6 of D-glucose. It is also related to or classified as glycosylglucose.
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</smiles> is an amino trisaccharide comprised of a linear sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-galactosamine linked (1->4) and (1->6); beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-D-GalpNAc with alpha anomeric configuration at the reducing-end. It has the role of epitope. It is also related to or classified as beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-D-GalpNAc . It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[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]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O</smiles> is A ten-membered glucosamine oligosaccharide comprising eight alpha-L-rhamnosyl residues (one at the reducing end) and two N-acetyl-beta-D-glucosaminyl residues in a linear sequence. It is also related to or classified as glucosamine oligosaccharide.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[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](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O</smiles> is beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc in which the configuration of the anomeric centre of the reducing-end N-acetylglucosamine residue is beta. It has the role of epitope. It is also related to or classified as beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc .
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)[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 A glucosamine oligosaccharide comprising N-acetylglucosamine at the reducing end having an alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnosyl-(1->3)-alpha-L-rhamnosyl group attached at the 3-position. It is also related to or classified as glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>OC(=O)CCCN1CCC(CC1)O[C@@H](c1ccc(Cl)cc1)c1ccccn1</smiles> is an ether that is (S)-(4-chlorophenyl)(pyridin-2-yl)methanol in which the hydroxyl hydrogen is substituted by a 1-(3-carboxypropyl)piperidin-4-yl group. A topical, selective and non-sedating histamine (H1) receptor antagonist used (as its benzenesulfonate salt) for treatment of itching associated with allergic conjunctivitis. It has the role of H1-receptor antagonist. It has the role of anti-allergic agent.  It is also related to or classified as ether . It is also related to or classified as monocarboxylic acid, piperidines, pyridines, monochlorobenzenes.
The molecule <smiles>O([C@]1(O[C@]([C@@H]([C@H](C1)O)NC(CC)=O)([C@@H]([C@@H](CO)O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(CC)=O)([C@@H]([C@@H](CO)O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(CC)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)O)[H])C(=O)O)O)[H])C(=O)O)[C@@H]([C@H]([C@@]4(O[C@](C[C@H](O)[C@H]4NC(CC)=O)(C(=O)O)O[C@@H]([C@H]([C@@]5(O[C@](C[C@H](O)[C@H]5NC(CC)=O)(C(=O)O)O[C@@H]([C@H]([C@@]6(O[C@](C[C@H](O)[C@H]6NC(CC)=O)(C(=O)O)O)[H])O)CO)[H])O)CO)[H])O)CO</smiles> is an N-propionylated alpha-(2->8)-linked homosialopolysaccharide consisting of six alpha-D-N-propionylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Pr-(2->]n  where n = 6). It is also related to or classified as [8)-alpha-Neu5Pr-(2->]n.
The molecule <smiles>C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N</smiles> is A pyrrolopyrimidine that is pyrrolo[2,3-d]pyrimidine substituted at position 4 by an N-methyl,N-(1-cyanoacetyl-4-methylpiperidin-3-yl)amino moiety. Used as its citrate salt to treat moderately to severely active rheumatoid arthritis. It has the role of antirheumatic drug. It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is also related to or classified as nitrile . It is also related to or classified as pyrrolopyrimidine, N-acylpiperidine, tertiary amino compound.
The molecule <smiles>[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O</smiles> is an N-acetylated alpha-(2->8)-linked homosialopolysaccharide consisting of six alpha-D-N-acetylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Ac-(2->]n  where n = 6). It is also related to or classified as [8)-alpha-Neu5Ac-(2->]n, amino hexasaccharide.
The molecule <smiles>[H]C(=O)\C=C\C=C(/O)C([O-])=O</smiles> is A 2-hydroxy-6-oxohexa-2,4-dienoate in which the double bonds at positions 2 and 4 have Z- and E-configuration respectively. It is also related to or classified as 2-hydroxy-6-oxohexa-2,4-dienoate .
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(O)O[C@H](CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino disaccharide consisting of D-galactose having an alpha-N-acetylneuraminyl residue attached at the 3-position. It has the role of epitope. It is also related to or classified as amino disaccharide.
The molecule <smiles>OC(=O)CC(O)(CC(O)=O)C(O)=O.C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N</smiles> is A citrate salt obtained by combining equimolar amounts of tofacitinib and citric acid. Used to treat moderately to severely active Rheumatoid Arthritis. It has the role of antirheumatic drug. It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is also related to or classified as citrate salt.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(O)=O)C(O)=O</smiles> is A lipopeptide that is an analogue of human GLP-1 in which the lysine residue at position 27 is replaced by arginine and a hexadecanoyl group attached to the remaining lysine via a glutamic acid spacer. Used as an adjunct to diet and exercise to improve glycemic control in adults with type 2 diabetes mellitus. It has the role of neuroprotective agent. It has the role of glucagon-like peptide-1 receptor agonist. It is also related to or classified as polypeptide . It is also related to or classified as lipopeptide.
The molecule <smiles>CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A D-galactosyl-N-acylsphingosine where the ceramide N-acyl group is nonadecanoyl. It is also related to or classified as N-acyl-beta-D-galactosylsphingosine .
The molecule <smiles>[O-]C(=O)CNCC#N</smiles> is an alpha-amino-acid anion that is the conjugate base of N-(cyanomethyl)glycine, obtained by deprotonation of the carboxy group. It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>[H][C@@]1(O[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> is d-glycero-D-manno-heptose 1-phosphate(2-) with beta-configuration at the anomeric carbon atom. It is also related to or classified as D-glycero-D-manno-heptose 1-phosphate(2-) .
The molecule <smiles>[O-]C(=O)C1CCC(=O)C1</smiles> is A 4-oxo monocarboxylic acid anion that is the conjugate base of 3-oxocyclopentanecarboxylic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as 4-oxo monocarboxylic acid anion.
The molecule <smiles>NCCOP(O)(=O)OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](N)[C@H](O[C@@H]3CO)O[C@@H]3[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]3OP(O)(=O)OCCCCCCS)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is A myo-inositol monophosphate derivative consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having an alpha-D-mannosyl-(1->2)-6-O-(2-aminoethylphosphono)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position. Its functional parent is myo-inositol. It is also related to or classified as glycoside . It is also related to or classified as pentasaccharide derivative, myo-inositol monophosphate derivative.
The molecule <smiles>C=1C=CC=CC1C(C(=O)OC)CC(=O)[O-]</smiles> is A monocarboxylic acid anion that is the conjugate base of 4-methoxy-4-oxo-3-phenylbutanoic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP(O)(=O)OCCCCCCS</smiles> is A myo-inositol monophosphate derivative consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position. Its functional parent is myo-inositol. It is also related to or classified as glycoside . It is also related to or classified as pentasaccharide derivative, myo-inositol monophosphate derivative.
The molecule <smiles>N#CCNCC#N</smiles> is A secondary amino compound that is ammonia in which two of the hydrogens are substituted by cyanomethyl groups. Its functional parent is acetonitrile.  It is also related to or classified as dinitrile . It is also related to or classified as aliphatic nitrile . It is also related to or classified as secondary amino compound.
The molecule <smiles>NCCOP(O)(=O)OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](N)[C@H](O[C@@H]3CO)O[C@@H]3[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]3OP(O)(=O)OCCCCCCS)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A myo-inositol monophosphate derivative consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having a 6-O-(2-aminoethylphosphono)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position. Its functional parent is myo-inositol.  It is also related to or classified as glycoside . It is also related to or classified as oligosaccharide phosphate, tetrasaccharide derivative, myo-inositol monophosphate derivative.