mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO</smiles> is A glucocorticoid that is prednisone in which the oxo group at position 11 has been reduced to the corresponding beta-hydroxy group. It is a drug metabolite of prednisone. It has the role of anti-inflammatory drug. It has the role of antineoplastic agent. It has the role of xenobiotic. It has the role of immunosuppressive agent. It has the role of adrenergic agent. It has the role of drug metabolite. It has the role of environmental contaminant. Its functional parent is Delta(1)-progesterone. It is also related to or classified as primary alpha-hydroxy ketone . It is also related to or classified as tertiary alpha-hydroxy ketone .    It is also related to or classified as 11beta-hydroxy steroid .  It is also related to or classified as C21-steroid . It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as glucocorticoid, 17alpha-hydroxy steroid, 21-hydroxy steroid, 20-oxo steroid.
The molecule <smiles>S(C12C(=O)C3=C(C(O)=CC=C3)C([C@]1(O)[C@@H](O[C@H](C2)CC(=O)OC)C)=O)C45C(=O)C6=C(C(O)=CC=C6)C([C@]4(O)[C@@H](O[C@H](C5)CC(=O)OC)C)=O</smiles> is BE-52440A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC(=N)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of 2-iminopropionic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 2-iminopropionic acid and a 2-iminiopropionate.
The molecule <smiles>C[C@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-40064. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN1CC[C@@H]2CC[C@@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(CCCC1=O)C)C#N)OC</smiles> is LSM-40065. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[I-].[H]C(=C([H])c1cccc[n+]1CC)c1ccc(cc1)N(C)C</smiles> is 2-(4-dimethylaminostyryl)-1-ethylpyridinium iodide. It is also related to or classified as cyanine dye, organic iodide salt.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)CO)O[C@H]5[C@H]([C@@H]([C@H](O[C@@H]5O)CO)O)O)NC(=O)C)O)O)O</smiles> is a branched amino pentasaccharide comprising a linear tetrasaccharide chain of alpha-N-acetylneuramine, beta-D-galactose, N-acetyl-beta-D-glucosamine and alpha-D-mannose residues linked sequentially (2->3), (1->4) and (1->2), to the N-acetyl-beta-D-glucosamine residue of which is also linked (1->3) an alpha-L-fucose residue. It is an amino pentasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C=12OC(=CC(C1C(=CC(=C2[C@@H]3[C@@H](C[NH+](CC3)C)O)O)O)=O)C4=C(C=CC=C4)Cl</smiles> is an ammonium ion resulting from the protonation of the amino group of alvocidib. It is a conjugate acid of alvocidib. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>[H][C@@]12CC[C@](O)(C(=O)COC(=O)CCC(O)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is A hemisuccinate resulting from the formal condensation of the 21-hydroxy group prednisolone with one of the carboxy groups of succinic acid. It is used to treat mild to moderate non-infectious eye allergies and inflammation, including damage caused by chemical and thermal burns. It has the role of anti-inflammatory drug. Its functional parent is succinic acid. Its functional parent is prednisolone. It is a conjugate acid of prednisolone succinate(1-).  It is also related to or classified as tertiary alpha-hydroxy ketone .  It is also related to or classified as 11beta-hydroxy steroid .  It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as hemisuccinate, 17alpha-hydroxy steroid, 20-oxo steroid.
The molecule <smiles>CCCC1C(=O)N2N(C1=O)c1cc(C)ccc1N=C2N(C)C</smiles> is A member of the class of benzotriazines that is 1,2-dihydro-1,2,4-benzotriazine bearing a dimethylamino substitutent at position 3 and a methyl substituent at position 7 and in which the nitrogens at positions 1 and 2 are both acylated by a carboxy group of propylmalonic acid. It has the role of non-steroidal anti-inflammatory drug. It has the role of uricosuric drug. It is also related to or classified as benzotriazines.
The molecule <smiles>CC(C)CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2,6-dimethylheptanoic acid. It is a multi-methyl-branched fatty acyl-CoA and a medium-chain fatty acyl-CoA. It is a conjugate acid of a 2,6-dimethylheptanoyl-CoA(4-).
The molecule <smiles>O=C(CCCCCCCCCCCCCCCCCCCC(O)=O)C</smiles> is 21-oxo-docosanoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>COc1cc(Cl)c(Nc2ccccc2CC(O)=O)c(Cl)c1O</smiles> is an organochlorine compound that is a metabolite of diclofenac having hydroxy and methoxy groups at positions 3' and 4' respectively.. It has the role of drug metabolite. It has the role of allergen. Its functional parent is diclofenac. It is also related to or classified as dichlorobenzene .  It is also related to or classified as phenols . It is also related to or classified as monocarboxylic acid, aromatic ether, secondary amino compound.
The molecule <smiles>C1(C(C(C=2C(O1)=CC(=CC2)OC)C3=CC=C(C=C3)OCCN4CCCC4)C5=CC=CC=C5)(C)C</smiles> is ormeloxifene. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[2H]C([2H])(C([2H])([2H])[Si](C)(C)C)C([2H])([2H])S(=O)(=O)O</smiles> is a deuterated compound that is is an isotopologue of 3-(trimethylsilyl)propane-1-sulfonic acid (DSS) in which the six hydrogen atoms attached to the carbon chain linking the silicon and the sulfur atoms have been replaced by deuterium. It is often used in NMR spectroscopy (often as the corresponding sodium salt) as a calibration standard - it is much more water soluble that tetramethylsilane, so is often used for studies on proteins in water. It is a deuterated compound and a 3-(trimethylsilyl)propane-1-sulfonic acid.
The molecule <smiles>O[C@H](CCCCCCCC(OC)=O)/C=C/C=C/CCCCC</smiles> is 9R-hydroxy-10E,12E-octadecadienoic acid, methyl ester. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>CN1CC[C@@H]2CC[C@@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(CCCC1=O)C)OC</smiles> is LSM-40066. 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](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](OCCCN)[C@@H]3O)[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](O)[C@H](O)[C@@H]1O</smiles> is A branched synthetic pentasaccharide derivative consisting of a chain of alpha-L-fucose, beta-D-galactose, N-acetyl-beta-D-glucosamine and beta-D-glucose residues linked in sequence (1->2), (1->4), (1->3), to the N-acetyl-beta-D-glucosamine is also linked (1->3) another alpha-L-fucose residue. An aminopropyl linker at the reducing end enables printing onto microscope slides. One of a series of substructures of the Helicobacter pylori O6 O-antigen tridecasaccharide O-antigen used for its immunological evaluation. It is also related to or classified as pentasaccharide derivative.
The molecule <smiles>N1C(=C(C(C(=C1C)C(OCC)=O)C=2C=CC=CC2/C=C/C(OC(C)(C)C)=O)C(=O)OCC)C</smiles> is lacidipine. It is also related to or classified as tert-butyl ester . It is also related to or classified as cinnamate ester.
The molecule <smiles>CC1=C(C1(C)C2=CC=CC=C2)C</smiles> is a member of the class of benzenes that is benzene substituted by a 1,2,3-trimethyl-2-cyclopropen-1-yl group. It has a role as a metabolite. It is a member of cyclopropanes and a member of benzenes.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(OC(=O)/C=C\C5=CC(O)=C(O)C=C5)C=C4)CO</smiles> is Piperitoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O(C=1C(O)=C(C(=O)C1)C(=O)/C=C/C2=CC=CC=C2)C</smiles> is Lucidone. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)CC4=CN=CC=C4</smiles> is LSM-40075. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>S(C(C)=O)[C@H]1[C@@]2([C@@]([C@@]3(C(C1)=CC(C[C@@H]3SC(C)=O)=O)C)(CC[C@]4([C@]2(CC[C@]4(C)O)[H])C)[H])[H]</smiles> is tiomesterone. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C(CC(C(=O)[O-])N)CC(=O)[O-]</smiles> is a dicarboxylic acid dianion that is the conjugate base of 2-aminoadipic acid. It is a dicarboxylic acid dianion and an alpha-amino-acid anion. It is a conjugate base of a 2-aminoadipic acid.
The molecule <smiles>COCC(=O)N1C[C@@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4CC4</smiles> is (6S,7S,8S)-7-[4-(2-cyclopropylethynyl)phenyl]-8-(hydroxymethyl)-4-(2-methoxy-1-oxoethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC(=CC=C4)F</smiles> is (6R,7R,8R)-4-[(3-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(C)=CCOC1=CC=C(\C=C\C(=O)C2=C(OCC(O)=O)C=C(OCC=C(C)C)C=C2)C=C1</smiles> is A member of the class of chalcones that is benzene in which the hydrogens at positions 1,2 and 5 are replaced by carboxymethoxy, (1E)-1-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-3-oxoprop-1-en-3-yl, and (3-methylbut-2-en-1-yl)oxy groups, respectively. It is a gastrointestinal drug currently used for treatment of gastritis and gastric ulcers in Japan and South Korea. It has the role of antibacterial agent. It has the role of anti-ulcer drug. It has the role of gastrointestinal drug. It has the role of plant metabolite. It is also related to or classified as chalcones . It is also related to or classified as monocarboxylic acid, aromatic ether.
The molecule <smiles>CC(C)NCCN1C2=C(C=C(C=C2)C(=O)C)C3=C1C=CC(=C3)C(=O)C</smiles> is a member of the class of carbazoles that is 9H-carbazole which is substituted by acetyl groups at positions 3 and 6, and by a 2-isopropylethyl group on the nitrogen atom (position 9). It is a modulator of histone chaperone FACT (FAcilitates Chromatin Transcription) - interaction of CBL0137 with the FACT complex results in simultaneous NF-kappa beta suppression, Heat Shock Transcription Factor 1 (HSF1) suppression and p53 activation - and shows antitumour effects in animal models of various cancers. It has a role as a NF-kappaB inhibitor, a p53 activator, an antineoplastic agent and an apoptosis inducer. It is a member of carbazoles, a secondary amino compound, a tertiary amino compound, an aromatic ketone and a methyl ketone.
The molecule <smiles>C(O)(=O)C=1N2[C@@]([C@@H](C2=O)NC(CN3C=NN=N3)=O)(SCC1CSC4=NN=CS4)[H]</smiles> is A first-generation cephalosporin antibiotic having (1,3,4-thiadiazol-2-ylsulfanyl)methyl and [2-(1H-tetrazol-1-yl)acetamido side groups located at positions 3 and 7 respectively. It is also related to or classified as cephalosporin . It is also related to or classified as thiadiazoles.
The molecule <smiles>C1=CC=C(C=C1)NC(=O)NC2=CC=CC=C2</smiles> is a member of the class of phenylureas that is urea in which one of the hydrogens of each amino group is replaced by a phenyl group. It is present in coconut milk (Cocos nucifera). It has a role as a plant metabolite and a cytokinin.
The molecule <smiles>OCCCCCCCCCCCCC/C=C\CCCCCCCCC(O)=O</smiles> is 24-hydroxy-10Z-tetracosenoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(CC[C@H](C4)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O</smiles> is a brassinosteroid that is ergostan-6-one bearing three additional hydroxy substituents at positions 3alpha, 22R and 23R. It has a role as a plant metabolite. It is a 3alpha-sterol, a 6-oxo steroid, a 22-hydroxy steroid, a 23-hydroxy steroid and a brassinosteroid. It derives from a hydride of a 5alpha-campestane.
The molecule <smiles>C(CC1=CC=C(C=C1)Cl)(O)(C2=CC=C(C=C2)OCCN(CC)CC)C3=CC=C(C=C3)C</smiles> is triparanol. It has the role of anticoronaviral agent. It is also related to or classified as stilbenoid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 19 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
The molecule <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@@H](O[C@@H]3[C@@H](OCCCN)O[C@]([H])([C@H](O)CO)[C@@H](O)[C@@H]3O)O[C@]([H])([C@H](O)CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](C)O</smiles> is A linear synthetic trisaccharide derivative consisting of three D-glycero-alpha-D-manno-heptopyranose residue linked (1->2). An aminopropyl linker at the reducing end enables printing onto microscope slides. One of a series of substructures of the Helicobacter pylori O6 O-antigen tridecasaccharide O-antigen used for its immunological evaluation. Its functional parent is alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->3)-alpha-DD-Hep-(1->3)-alpha-DD-Hep-(1->3)-alpha-DD-Hep-(1->3)-alpha-DD-Hep-(1->3)-alpha-DD-Hep-(1->6)-alpha-DD-Hep-(1->2)-alpha-DD-Hep-(1->2)-alpha-DD-Hep-O[CH2]3NH2. It is also related to or classified as glycoside . It is also related to or classified as trisaccharide derivative.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C</smiles> is LSM-40080. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is N-[(3R,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@]12[C@@]3([C@]([C@]4([C@@](CC3)(C)[C@H](CC4)OC(C(Cl)(Cl)Cl)O)[H])(CCC1=CC(CC2)=O)[H])[H]</smiles> is cloxotestosterone. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C([C@H](C(=O)O)O)F</smiles> is a propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position. It is a (2S)-2-hydroxy monocarboxylic acid and an organofluorine compound. It derives from a propionic acid. It is a conjugate acid of a (S)-3-fluorolactate.
The molecule <smiles>O[C@@H]1C[C@]2([C@]3([C@@]([C@@]4(C(=CC3)C[C@H](O)CC4)C)(CC[C@@]2(C1=O)C)[H])[H])[H]</smiles> is 3a,16a-Dihydroxyandrostenone. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C(NCC(O)=O)(=O)C1=C(NS(=O)(=O)C2=CC=C(C=C2)OC(C(C)(C)C)=O)C=CC=C1</smiles> is sivelestat. Its functional parent is N-benzoylglycine. It is also related to or classified as N-acylglycine . It is also related to or classified as pivalate ester .
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)N</smiles> is a dipeptide composed of L-alanine and L-asparagine units joined by a peptide linkage. It has a role as a metabolite. It derives from a L-alanine and a L-asparagine.
The molecule <smiles>[Br-].[H]C(=C1C=Cc2ccccc2N1CC)c1ccc2ccccc2[n+]1CC</smiles> is 1,1'-diethyl-2,2'-cyanine bromide. It is also related to or classified as 1,1'-diethyl-2,2'-cyanine halide, organic bromide salt.
The molecule <smiles>C(=O)(N1C=2C(C(CCC1)N(C)C)=CC=CC2)C3=CC=C(C=C3)NC(=O)C4=C(C)C=CC=C4</smiles> is mozavaptan. It has the role of aquaretic. It is also related to or classified as benzamides.
The molecule <smiles>COc1ccc(C[C@@H]2[NH+](C)CCc3cc(OC)c(O)cc23)cc1O</smiles> is an ammonium ion that is the conjugate acid of (S)-reticuline, arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of (S)-reticuline. It is also related to or classified as reticuline(1+) . It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C/C(=C\\C(=O)NC)/OP(=O)(OC)OC</smiles> is an alkenyl phosphate that is the 4-(methylamino)-4-oxobut-2-en-2-yl ester of dimethyl phosphate. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide, an agrochemical, an avicide and an EC 1.4.3.4 (monoamine oxidase) inhibitor. It is a dialkyl phosphate, an organophosphate insecticide, an alkenyl phosphate and a monocarboxylic acid amide.
The molecule <smiles>O=C(O)CCCCCCC/C=C\[C@H](O)C#C[C@H](O)CCCC</smiles> is Gallicynoic acid D. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>O1[C@](C(O)[C@@H](O)[C@@H](O)C1CO)(C=2C=3OC(=CC(=O)C3C(O)=CC2OC)C4=CC(OC)=C(O)C=C4)[H]</smiles> is Orientin 7,3'-dimethyl ether. It is also related to or classified as C-glycosyl compound, flavonoids.
The molecule <smiles>C\C(CC\C=C(/C)CC\C=C(/C)CC[C@H]1C(C)(C)CCC[C@]1(C)O)=C/CO</smiles> is A sesterterpenoid that is cyclohexane substituted by methyl, hydroxy, (2E,6E,10E)-1-hydroxy-3,7,11-trimethyltrideca-2,6,10-trien-13-yl, methyl and methyl groups at positions 1,1,2,3 and 3, respectively. It has the role of plant metabolite. It is also related to or classified as diol . It is also related to or classified as sesterterpenoid.
The molecule <smiles>S(=O)(=O)(O)C1=CC(I)=C(C(=C1)I)O</smiles> is sozoiodolic acid. It is also related to or classified as organosulfur compound, sulfonic acid derivative.
The molecule <smiles>C(CCNC(=O)CC[C@@H](C(=O)[O-])[NH3+])C[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-alpha-amino acid zwitterion that is the dizwitterionic form of epsilon-(gamma-glutamyl)lysine obtained by migration of protons from both carboxy groups to the amino groups; major species at pH 7.3. It is a tautomer of an epsilon-(gamma-glutamyl)lysine.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)NC3CCCCC3</smiles> is N-[(3R,9S,10S)-9-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)=CCCC(C)=CCCC(C)=CCN1CCN(CC2=CC3=C(OCO3)C=C2)CC1</smiles> is A member of the class of benzodioxoles that is 1,3-benzodioxole substituted by a [4-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)piperazin-1-yl]methyl group at position 5. It is an anti-ulcer agent. It has the role of anti-ulcer drug. It is also related to or classified as benzodioxoles, N-alkylpiperazine, olefinic compound.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)(O)O)O)OP(=O)(O)O)O)OC(=O)CCCCCCCCCCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate in which both phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a 1,2-dipalmitoyl-sn-glycero-3-phospho-(1'-D-myo-inositol-3',5'-bisphosphate)(5-).
The molecule <smiles>CC(C)N(C[C@@H]1[C@H]([C@@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)F</smiles> is N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-4-fluoro-N-propan-2-ylbenzamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1CCC(C1)CN2[C@H]([C@H]([C@H]2CO)C3=CC=CC=C3)CNC(=O)C4=CC=NC=C4</smiles> is N-[[(2R,3R,4S)-1-(cyclopentylmethyl)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-4-pyridinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O(C)C1=C(OC)C(OC)=CC(=C1)/C=C/C(=O)N2CCN(CC2)CC(=O)N3CCCC3</smiles> is cinepazide. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>C1CC2=C(C=C(N2C3=CC(=C(C=C3)O)C(=O)O)C4=CC=CC=C4)C5=CC=CC=C51</smiles> is a benzoindole that is 4,5-dihydro-3H-benzo[e]indole in which the nitrogen is substituted by a 3-carboxy-4-hydroxyphenyl group. A non-narcotic analgesic and non-steroidal anti-inflammatory drug, it has greater analgesic and inflammatory responses than aspirin but with less gastrointestinal toxicity. It has a role as a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a member of pyrroles, a benzoindole and a monohydroxybenzoic acid.
The molecule <smiles>S1(=O)[C@H]([C@](O)([C@@]2(O)[C@H](OC)[C@H](O)CC[C@@]2(C1)O)C)CC=C(C)C</smiles> is (3S,4R,4aR,5R,6R,8aR)-5-methoxy-4-methyl-3-(3-methylbut-2-enyl)-2-oxo-1,3,5,6,7,8-hexahydroisothiochromene-4,4a,6,8a-tetrol. It is also related to or classified as organosulfur heterocyclic compound, organic heteromonocyclic ring.
The molecule <smiles>CC(C)C1=CC=C(OS(O)(=O)=O)C=C1</smiles> is an aryl sulfate that is benzene substituted by a propan-2-yl group at position 1 and by a sulfooxy group at position 4. Its functional parent is 4-isopropylphenol. It is a conjugate acid of 4-isopropylphenyl sulfate(1-). It is also related to or classified as benzenes, aryl sulfate.
The molecule <smiles>C1=CC=CC(=C1)CC[C@H](N[C@H](C(N2C(N(C[C@H]2C(O)=O)C)=O)=O)C)C(=O)OCC</smiles> is A member of the class of imidazolidines that is (4S)-1-methyl-2-oxoimidazolidine-4-carboxylic acid in which the hydrogen of the imidazolidine nitrogen has been substituted by (1S)-1-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}ethyl group. It is the prodrug for imidaprilat, an ACE inhibitor used for the treatment of chronic heart failure. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It has the role of antihypertensive agent. It has the role of prodrug. It is also related to or classified as ethyl ester .   It is also related to or classified as dipeptide . It is also related to or classified as dicarboxylic acid monoester, imidazolidines, secondary amino compound, N-acylurea.
The molecule <smiles>C[N+](C)(C)CC(CC(=O)O)O</smiles> is a quaternary ammonium ion that is the the conjugate acid of carnitine. It has a role as a human metabolite and a mouse metabolite. It derives from a gamma-amino-beta-hydroxybutyric acid. It is a conjugate acid of a carnitine.
The molecule <smiles>C[C@@H](NC(=O)C1=CC(N)=CC=C1C)C1=CC=CC2=CC=CC=C12</smiles> is A benzamide resulting from the formal condensation of the carboxy group of 5-amino-2-methylbenzoic acid with the amino group of (1R)-1-(naphthalen-1-yl)ethan-1-amine. It is a potent noncovalent inhibitor (IC50 = 600 nM) of severe acute respiratory syndrome-coronavirus papain-like protease (SARS-CoV PLpro). It has the role of anticoronaviral agent. It has the role of protease inhibitor. It is also related to or classified as secondary carboxamide . It is also related to or classified as benzamides, naphthalenes, substituted aniline.
The molecule <smiles>CN1CC[C@@H]2CC[C@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N(CCCC1=O)C)C#N)OC</smiles> is LSM-40084. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.