mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(C)CCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](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 A methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxyisoheptadecanoic acid. It is a conjugate acid of 3-hydroxyisoheptadecanoyl-CoA(4-). It is also related to or classified as 3-hydroxy fatty acyl-CoA .  It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as 11,12-saturated fatty acyl-CoA . It is also related to or classified as methyl-branched fatty acyl-CoA.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> is A C20 dihydroceramide in which the ceramide N-acyl group is specified as octacosanoyl. It is also related to or classified as N-(ultra-long-chain-acyl)-sphingoid base . It is also related to or classified as C20 dihydroceramide .
The molecule <smiles>CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCC</smiles> is A C20 dihydroceramide in which the ceramide N-acyl group is specified as 2-hydroxytetradecanoyl. It is also related to or classified as C20 dihydroceramide .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> is A C20 dihydroceramide in which the ceramide N-acyl group is specified as 2-hydroxyoctacosanoyl. It is also related to or classified as C20 dihydroceramide .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is A phytoceramide in which the ceramide N-acyl group is specified as triacontanoyl. It is also related to or classified as N-acylphytosphingosine .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC</smiles> is A C20 phytoceramide in which the ceramide N-acyl group is specified as octacosanoyl. It is also related to or classified as N-(ultra-long-chain-acyl)-sphingoid base . It is also related to or classified as C20 phytoceramide .
The molecule <smiles>O.O.[Na+].Cc1ccc(cc1)C(=O)c1ccc(CC([O-])=O)n1C</smiles> is an organic sodium salt that is the dihydrate form of tolmetin sodium. Used as a nonselective nonsteroidal anti-inflammatory drug. It has the role of non-steroidal anti-inflammatory drug. It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is also related to or classified as hydrate, organic sodium salt.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC</smiles> is A C20 phytoceramide in which the ceramide N-acyl group is specified as 2-hydroxyoctacosanoyl. It is also related to or classified as C20 phytoceramide .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is A phytoceramide in which the ceramide N-acyl group is specified as 2-hydroxytriacontanoyl. It is also related to or classified as N-acylphytosphingosine .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> is A C20 dihydroceramide in which the ceramide N-acyl group is specified as tricontanoyl. It is also related to or classified as C20 dihydroceramide .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> is A C20 dihydroceramide in which the ceramide N-acyl group is specified as 2-hydroxytricontanoyl. It is also related to or classified as C20 dihydroceramide .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC</smiles> is A C20 phytoceramide in which the ceramide N-acyl group is specified as tricontanoyl. It is also related to or classified as C20 phytoceramide .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is A phytoceramide in which the ceramide N-acyl group is specified as 2-hydroxyoctacosanoyl. It is also related to or classified as N-acylphytosphingosine .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A dihydroceramide in which the ceramide N-acyl group is specified as 2-hydroxytriacontanoyl. It is also related to or classified as N-(2-hydroxyacyl)sphinganine .
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]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)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](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@@H](O)[C@@H](O[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]4O[C@H](CO[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino oligosaccharide (undecasaccharide derivative) in which the alpha-D-mannosyl residue of a linear alpha-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine sequence has linked to it (1->3) and (1->6) two branches each comprising alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and alpha-D-mannosyl residues in a (2->6), (1->4) and (1->2) sequence. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is A phytoceramide in which the ceramide N-acyl group is specified as octacosanoyl. It is also related to or classified as N-(ultra-long-chain-acyl)-sphingoid base . It is also related to or classified as N-acylphytosphingosine .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A dihydrooceramide in which the ceramide N-acyl group is specified as 2-hydroxyoctacosanoyl. It is also related to or classified as N-(2-hydroxyacyl)sphinganine .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A dihydroceramide in which the ceramide N-acyl group is specified as tricontanoyl. It is also related to or classified as N-(ultra-long-chain-acyl)-sphingoid base . It is also related to or classified as N-acylsphinganine .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC</smiles> is A C20 phytoceramide in which the ceramide N-acyl group is specified as 2-hydroxytricontanoyl. It is also related to or classified as C20 phytoceramide .
The molecule <smiles>CC(=O)NNC(=O)c1ccncc1</smiles> is A carbohydrazide resulting from the formal condensation of the carboxy group of isonicotinic acid with hydrazine and subsequent acetylation of the monosubstituted nitrogen atom. It has the role of metabolite. Its functional parent is isoniazide. It is also related to or classified as carbohydrazide .
The molecule <smiles>[C@@H](/C=C/C=C/C=C\C/C=C\CCCCC)([C@H](CCCC(O)=O)O)SCC(C(O)=O)NC(C)=O</smiles> is A leukotriene that is (7E,9E,11Z,14Z)-icosa-7,9,11,14-tetraenoic acid substituted by a hydroxy group at position 5 (5S) and an N-acetyl-L-cystein-S-yl group at position 6 (6R); it is a major bilary metabolite of cysteinyl leukotrienes. It has the role of human urinary metabolite. Its functional parent is leukotriene E4. It is also related to or classified as leukotriene .
The molecule <smiles>CC(=O)NC(Cc1ccccc1)C(=O)Oc1ccc2ccccc2c1</smiles> is an alpha-amino acid ester obtained by the fromal condensation of N-acetylphenylalanine with 2-naphthol. Its functional parent is 2-naphthol.  It is also related to or classified as alpha-amino acid ester . It is also related to or classified as phenylalanine derivative.
The molecule <smiles>Cc1ccc(cc1)C(=O)c1ccc(CC([O-])=O)n1C</smiles> is A monocarboxylic acid anion that is the conjugate base of tolmetin, obtained by deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>COc1cc2n(cc(C(O)=O)c(=O)c2cc1Cc1cccc(Cl)c1F)[C@H](CO)C(C)C</smiles> is A quinolinemonocarboxylic acid that is 7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid substited at position 1 by a 1-hydroxy-3-methylbutan-2-yl group and at position 6 by a 3-chloro-2-fluorobenzyl group (the S-enantiomer). It is used in combination therapy for the treatment of HIV-1 infection. It has the role of HIV-1 integrase inhibitor.    It is also related to or classified as organofluorine compound . It is also related to or classified as quinolone, quinolinemonocarboxylic acid, aromatic ether, monochlorobenzenes.
The molecule <smiles>COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12</smiles> is A quinoline-based antimycobacterial drug used (as its fumarate salt) for the treatment of pulmonary multi-drug resistant tuberculosis by inhibition of ATP synthase, an enzyme essential for the replication of the mycobacteria. It has the role of ATP synthase inhibitor. It has the role of antitubercular agent.   It is also related to or classified as tertiary alcohol .  It is also related to or classified as organobromine compound . It is also related to or classified as naphthalenes, quinolines, aromatic ether, tertiary amino compound.
The molecule <smiles>OC(=O)\C=C\C(O)=O.COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12</smiles> is A fumarate salt prepared from equimolar amounts of bedaquiline and fumaric acid. It is used in combination therapy for the treatment of pulmonary multi-drug resistant tuberculosis by inhibition of ATP synthase, an enzyme essential for the replication of the mycobacteria. It has the role of ATP synthase inhibitor. It has the role of antitubercular agent. It is also related to or classified as fumarate salt.
The molecule <smiles>CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1</smiles> is A monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2S)-2-({[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)carbamoyl}amino)-4-(morpholin-4-yl)butanoic acid with the amino group of 1,3-thiazol-5-ylmethyl [(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]carbamate. Acts as a pharmacoenhancer in treatment of HIV-1 by inhibiting P450 enzymes that metabolise other medications.. It has the role of P450 inhibitor.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as carbamate ester, 1,3-thiazoles, morpholines, ureas.
The molecule <smiles>[H][C@@]12CC[C@@]3(C)[C@@]([H])(CC(=O)\C3=C(\C)C(=O)\C=C\C(C)=C\C=C\C(C)(C)O)[C@@]1(C)CC[C@@H](OC(C)=O)[C@]2(C)C(O)=O</smiles> is A tricyclic triterpenoid of the isomalabaricane group. It has the role of metabolite. It has the role of antineoplastic agent. It is a conjugate acid of globostellatate A(1-).  It is also related to or classified as acetate ester . It is also related to or classified as enone . It is also related to or classified as dioxo monocarboxylic acid, tricyclic triterpenoid.
The molecule <smiles>COc1ccc(cc1)-n1nc(C(N)=O)c2CCN(C(=O)c12)c1ccc(cc1)N1CCCCC1=O</smiles> is A pyrazolopyridine that is 7-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide substituted at position 1 by a 4-methoxyphenyl group and at position 6 by a 4-(2-oxopiperidin-1-yl)phenyl group. It is used for the prevention and treatment of thromboembolic diseases. 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 aromatic ether, pyrazolopyridine, piperidones.
The molecule <smiles>[H][C@@]12CC[C@@]3(C)[C@@]([H])(CC(=O)\C3=C(C)/C=C/C=C(\C)C(OC)\C=C\C(C)(C)O)[C@@]1(C)CC[C@@H](OC(C)=O)[C@]2(C)C(O)=O</smiles> is A tricyclic triterpenoid of the isomalabaricane group. It has the role of metabolite. It has the role of antineoplastic agent. It is a conjugate acid of globostellatate B(1-). It is also related to or classified as ether .  It is also related to or classified as acetate ester . It is also related to or classified as enone . It is also related to or classified as oxo monocarboxylic acid, tricyclic triterpenoid.
The molecule <smiles>[H][C@@]12CC[C@@]3(C)[C@@]([H])(CC(=O)\C3=C(C)/C=C/C=C(C)/C=C/C(OC)C(C)(C)O)[C@@]1(C)CC[C@@H](OC(C)=O)[C@]2(C)C(O)=O</smiles> is A tricyclic triterpenoid of the isomalabaricane group. It has the role of metabolite. It has the role of antineoplastic agent. It is a conjugate acid of globostellatate C(1-). It is also related to or classified as ether .  It is also related to or classified as acetate ester . It is also related to or classified as enone . It is also related to or classified as oxo monocarboxylic acid, tricyclic triterpenoid.
The molecule <smiles>[H][C@@]12CC[C@@]3(C)[C@@]([H])(CC(=O)\C3=C(C)/C=C/C=C(C)/C=C/C(OC)C(C)(C)O)[C@@]1(C)CC[C@@H](O)[C@]2(C)C(O)=O</smiles> is A tricyclic triterpenoid of the isomalabaricane group. It has the role of metabolite. It has the role of antineoplastic agent. It is a conjugate acid of globostellatate D(1-). It is also related to or classified as diol . It is also related to or classified as ether .  It is also related to or classified as enone . It is also related to or classified as oxo monocarboxylic acid, tricyclic triterpenoid.
The molecule <smiles>OS(=O)(=O)c1ccc2O[Cu]Oc3c(\N=N\c2c1)c(cc1c(c(Nc2ncnc(Nc4ccc5c6O[Cu]Oc7ccc(cc7\N=N\c6c(cc5c4S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)n2)ccc31)S(O)(=O)=O)S(O)(=O)=O</smiles> is the copper coordination entity formed from Reactive Red 6 hapten by coordination to copper of the two hydroxy groups of each phenylazo-2-naphthyl substituent. It has the role of epitope. It is also related to or classified as azobenzenes . It is also related to or classified as naphthalenesulfonic acid, copper coordination entity, diamino-1,3,5-triazine, bis(azo) compound.
The molecule <smiles>FC(F)(F)CNC(=O)C1(CCCC[NH+]2CCC(CC2)NC(=O)c2ccccc2-c2ccc(cc2)C(F)(F)F)c2ccccc2-c2ccccc12</smiles> is an ammonium ion resulting from the protonation of the nitrogen of the tertiary amino group of lomitapide. It is a conjugate acid of lomitapide. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(O)=O</smiles> is A 33-membered polypeptide consisting of His, Gly, Asp, Gly, Ser, Phe, Ser, Asp, Glu, Met, Asn, Thr, Ile, Leu, Asp, Asn, Leu, Ala, Ala, Arg, Asp, Phe, Ile, Asn, Trp, Leu, Ile, Gln, Thr, Lys, Ile, Thr and Asp residues joined in sequence. A  glucagon-like peptide-2 receptor agonist used for the treatment of short-bowel syndrome. It has the role of antioxidant. It has the role of metabolite. It has the role of protective agent. It has the role of glucagon-like peptide-2 receptor agonist. It is also related to or classified as polypeptide .
The molecule <smiles>[NH3+]CCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O)OC(=O)NCC[NH3+])c1ccccc1</smiles> is A cyclic peptide cation obtained by protonation of the two side-chain primary amino groups of pasireotide. It is a conjugate acid of pasireotide. It is also related to or classified as cyclic peptide cation.
The molecule <smiles>COc1cc2nccc(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc4ccc(F)cc4)cc3)c2cc1OC</smiles> is A dicarboxylic acid diamide that is N-phenyl-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide in which the hydrogen at position 4 on the phenyl ring is substituted by a (6,7-dimethoxyquinolin-4-yl)oxy group. A multi-tyrosine kinase inhibitor, used (as its malate salt) for the treatment of progressive, metastatic, medullary thyroid cancer. It has the role of antineoplastic agent. It has the role of tyrosine kinase inhibitor.    It is also related to or classified as organofluorine compound . It is also related to or classified as quinolines, aromatic ether, dicarboxylic acid diamide.
The molecule <smiles>N[C@@H](CC(O)=O)C(O)=O.N[C@@H](CC(O)=O)C(O)=O.NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O)OC(=O)NCCN)c1ccccc1</smiles> is an aspartate salt that is the diaspartate salt of pasireotide. A somatostatin analogue with pharmacologic properties mimicking those of the natural hormone somatostatin; used for treatment of Cushing's disease. It has the role of antineoplastic agent. It has the role of prodrug. It is also related to or classified as aspartate salt.
The molecule <smiles>CS(O)(=O)=O.FC(F)(F)CNC(=O)C1(CCCCN2CCC(CC2)NC(=O)c2ccccc2-c2ccc(cc2)C(F)(F)F)c2ccccc2-c2ccccc12</smiles> is A methanesulfonate (mesylate) salt prepared from equimolar amounts of lomitapide and methanesulfonic acid. Used as a complement to a low-fat diet and other lipid-lowering treatments in patients with homozygous familial hypercholesterolemia. It has the role of anticholesteremic drug. It has the role of MTP inhibitor. It is also related to or classified as methanesulfonate salt.
The molecule <smiles>[N+](CCO)(C)(C)C</smiles> is A choline in which one of the methyl carbons is replaced by an (11)C isotope. An intravenous radioactive diagnostic agent used (in the form of its chloride salt) as a tracer during positron emission tomography scans to help detect sites of recurrent prostate cancer. It has the role of radioactive tracer. It has the role of radioactive imaging agent. It is also related to or classified as (11)C-modified compound, cholines.
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]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)[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 tetrasaccharide comprising an alpha-sialyl residue, two N-acetyl-beta-D-glucosaminyl residues and an N-acetyl-D-glucosamine residue linked in a (2->6), (1->4) and (1->4) sequence. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino tetrasaccharide.
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](O)CO)C(O)=O)C(O)=O</smiles> is alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-Neup5Ac in which the sialyl residue at the reducing end has alpha anomeric configuration. It has the role of epitope. It is also related to or classified as alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-Neup5Ac .
The molecule <smiles>NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O)OC(=O)NCCN)c1ccccc1</smiles> is A six-membered homodetic cyclic peptide composed from L-phenylglycyl, D-tryptophyl, L-lysyl, O-benzyl-L-tyrosyl, L-phenylalanyl and modified L-hydroxyproline residues joined in sequence. A somatostatin analogue with pharmacologic properties mimicking those of the natural hormone somatostatin; used (as its diaspartate salt) for treatment of Cushing's disease. It has the role of antineoplastic agent. It is also related to or classified as homodetic cyclic peptide, peptide hormone.
The molecule <smiles>Cn1c(=O)cc(N2CCC[C@@H]([NH3+])C2)n(Cc2ccccc2C#N)c1=O</smiles> is an organic cation obtained by protonation of the primary amino function of alogliptin. It is a conjugate acid of alogliptin. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>O[C@@H](CC(O)=O)C(O)=O.COc1cc2nccc(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc4ccc(F)cc4)cc3)c2cc1OC</smiles> is A malate salt that is the mono-(S)-malate salt of cabozantinib. A multi-tyrosine kinase inhibitor, used for the treatment of progressive, metastatic, medullary thyroid cancer. It has the role of antineoplastic agent. It has the role of tyrosine kinase inhibitor. It has the role of prodrug. It is also related to or classified as malate salt.
The molecule <smiles>[N+](CCO)(C)(C)C.[Cl-]</smiles> is A quaternary ammonium salt that is the chloride salt of (11)C-choline. An intravenous radioactive diagnostic agent used as a tracer during positron emission tomography scans to help detect sites of recurrent prostate cancer. It has the role of diagnostic agent. It has the role of radioactive tracer. It has the role of radioactive imaging agent. It is also related to or classified as (11)C-modified compound, chloride salt, quaternary ammonium salt.
The molecule <smiles>C1(C(NCC(F)(F)F)=O)(CCCCN2CCC(CC2)NC(C3=C(C=CC=C3)C4=CC=C(C=C4)C(F)(F)F)=O)C=5C=CC=CC5C6=C1C=CC=C6</smiles> is A member of the class of benzamides obtained by formal condensation of the carboxy group of 4'-(trifluoromethyl)biphenyl-2-carboxylic acid with the primary amino group of 9-[4-(4-aminopiperidin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide. Used (as its mesylate salt) as a complement to a low-fat diet and other lipid-lowering treatments in patients with homozygous familial hypercholesterolemia. It has the role of anticholesteremic drug. It has the role of MTP inhibitor. It is also related to or classified as benzamides, fluorenes, piperidines, (trifluoromethyl)benzenes.
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)[C@@H](O)C[C@@H](C)C(C)C</smiles> is A 3-oxo Delta(4)-steroid that is campest-4-en-3-one bearing an additional 22S-hydroxy substituent. It is also related to or classified as (22S)-22-hydroxy C28-steroid .  It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as brassinosteroid.
The molecule <smiles>[H][C@]12OP(O)(=O)O[C@@]1([H])[C@@H](O[C@@H]2COP(O)(O)=O)n1cnc2c1nc(N)[nH]c2=O</smiles> is A 2',3'-cyclic purine nucleotide that is GMP in which the hydroxy groups at the 2' and 3' positions have been converted into the corresponding cyclic phosphate. Its functional parent is 2',3'-cyclic GMP. It is also related to or classified as 2',3'-cyclic purine nucleotide, guanosine bisphosphate, guanyl ribonucleotide.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a palmitoyl (hexadecanoyl) group attached to the nitrogen. It has the role of epitope. Its functional parent is alpha-D-galactose. It is also related to or classified as glycophytoceramide.
The molecule <smiles>Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O</smiles> is A piperidine that is 3-methyl-2,4-dioxo-3,4-dihydropyrimidine carrying additional 2-cyanobenzyl and 3-aminopiperidin-1-yl groups at positions 1 and 2 respectively (the R-enantiomer). Used in the form of its benzoate salt for treatment of type 2 diabetes. It has the role of hypoglycemic agent. It has the role of EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor. It is also related to or classified as nitrile . It is also related to or classified as piperidines, pyrimidines, primary amino compound.
The molecule <smiles>OC(=O)c1ccccc1.Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O</smiles> is A benzoate salt obtained by combining equimolar amounts of alogliptin and benzoic acid. Used for treatment of type 2 diabetes. It has the role of hypoglycemic agent. It has the role of EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor. It is also related to or classified as benzoate salt.