mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O.Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1</smiles> is chlorhexidine gluconate. It has the role of antibacterial agent. Its functional parent is chlorhexidine.  It is also related to or classified as organochlorine compound . It is also related to or classified as D-gluconate adduct.
The molecule <smiles>CCCCCCCCCCCCCCC[C@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@H]1[C@H](C=CC(=O)O1)O)O)O)O)O)OC(=O)C</smiles> is a member of the class of 2-pyranones that is 5,6-dihydro-2H-pyran-2-one substituted by a hydroxy group at position 5 and a 10-(acetyloxy)-2,4,6,8-tetrahydroxypentacosyl group at position 6.It has been isolated from Cryptocarya species It has a role as a metabolite and a plant metabolite. It is a member of 2-pyranones, a pentol and an acetate ester.
The molecule <smiles>Oc1ccc(cc1)\C=C\C([O-])=O</smiles> is the trans-isomer of 4-coumarate. It has the role of plant metabolite. It is also related to or classified as 4-coumarate .
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])O[C@@H]4[C@@H]([C@H](O[C@H]4N5C=NC6=C5N=C(NC6=O)N)CO)O)OP(=O)([O-])[O-])O)N</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of Gp[2'-5']Ap[3']; major species at pH 7.3. It is a conjugate base of a Gp[2'-5']Ap[3'].
The molecule <smiles>O[C@H]1/C(/[C@](C(=CO1)C(=O)OC)([H])CC(=O)OCCC=2C=CC(=C(C2)O)O)=C/C</smiles> is A secoiridoid that is the methyl ester of 3,4-dihydro-2H-pyran-5-carboxylic acid which is substituted at positions 2, 3, and 4 by hydroxy, ethylidene, and carboxymethyl groups, respectively and in which the carboxylic acid moiety of the carboxymethyl substituent has been converted to the corresponding 3,4-dihydroxyphenethyl ester (the 2R,3E,4S stereoisomer). The most important phenolic compound present in olive cultivars. It has the role of TRPA1 channel agonist. It has the role of antioxidant. It has the role of neuroprotective agent. It has the role of anti-inflammatory agent. It has the role of mTOR inhibitor. It has the role of plant metabolite. Its functional parent is oleuropein.  It is also related to or classified as methyl ester .  It is also related to or classified as catechols . It is also related to or classified as lactol . It is also related to or classified as diester . It is also related to or classified as secoiridoid, pyrans.
The molecule <smiles>NC(=O)C1=NC(F)=CN=C1O</smiles> is A member of the class of pyrazines that is pyrazine substituted by aminocarbonyl, hydroxy and fluoro groups at positions 2, 3 and 6, respectively. It is an anti-viral agent that inhibits RNA-dependent RNA polymerase of several RNA viruses and is approved for the treatment of influenza in Japan. It has the role of anticoronaviral agent. It has the role of EC 2.7.7.48 (RNA-directed RNA polymerase) inhibitor. It has the role of antiviral drug. It is also related to or classified as primary carboxamide . It is also related to or classified as organofluorine compound . It is also related to or classified as hydroxypyrazine.
The molecule <smiles>S1C(NC(C1)C(O)=O)CS(O)(=O)=O</smiles> is 2-(Sulfomethyl)-1,3-thiazolidine-4-carboxylic acid. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)NCCN5CCCCC5</smiles> is (3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(4-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-[2-(1-piperidinyl)ethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](/C=C(/C1)\\C)CC=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC</smiles> is a macrolide lactam containing a 23-membered lactone ring, originally isolated from the fermentation broth of a Japanese soil sample that contained the bacteria Streptomyces tsukubaensis. It has a role as an immunosuppressive agent and a bacterial metabolite.
The molecule <smiles>C\C(\C=C1/SC(=S)N(CC(O)=O)C1=O)=C/c1ccccc1</smiles> is A monocarboxylic acid that is 1,3-thiazolidine which is substituted on the nitrogen by a carboxymethyl group, at positions 2 and 4 by thioxo and oxo groups, respectively, and at position 5 by a 2-methyl-3-phenylprop-2-en-1-ylidene group. It is an inhibitor of aldose reductase (which catalyses the conversion of glucose to sorbitol) and is used for the treatment of some diabetic complications, including neuropathy. It has the role of EC 1.1.1.21 (aldehyde reductase) inhibitor. It is also related to or classified as monocarboxylic acid, thiazolidines.
The molecule <smiles>CC[C@@]1(C)OC2=CC([C@@H](O)[C@H](NC)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)NCC(O)=O)=C(C=C2O)S(=O)C[C@@H](O)C[C@H](N)C(O)=O</smiles> is A heterodetic cyclic peptide with formula C26H39N5O12S produced by Ustilaginoidea virens fungi. It is an inhibitor of microtubule assembly. It has the role of mycotoxin. It has the role of microtubule-destabilising agent. It has the role of Aspergillus metabolite. It is also related to or classified as secondary carboxamide . It is also related to or classified as sulfoxide .  It is also related to or classified as phenols .  It is also related to or classified as secondary alcohol . It is also related to or classified as macrocycle . It is also related to or classified as heterodetic cyclic peptide, aromatic ether.
The molecule <smiles>OC(CCCCCCCCCCC(CCCCCCO)O)=O</smiles> is A long-chain fatty acid that is octadecanoic (stearic) acid substituted at positions 12 and 18 by hydroxy groups. It is a conjugate acid of 12,18-dihydroxyoctadecanoate. It is also related to or classified as omega-hydroxy-long-chain fatty acid . It is also related to or classified as hydroxyoctadecanoic acid.
The molecule <smiles>CC(=O)N[C@H](/C=C/CCCCCCCCC(=O)N(/C=C/CC=C)C)CSSC[C@H](NC(=O)C)/C=C/CCCCCCCCC(=O)N(/C=C/CC=C)C</smiles> is an organic disulfide that results from the dimerization of (10E,12R)-12-(acetylamino)-N-methyl-N-[(1E)-penta-1,4-dien-1-yl]-13-sulfanyltridec-10-enamide. Isolated from Lyngbya majuscula and Schizothrix, it exhibits antineoplastic acitivity. It has a role as a metabolite and an antineoplastic agent. It is an organic disulfide, a member of acetamides, a secondary carboxamide and a tertiary carboxamide.
The molecule <smiles>C([NH+](C)CC1(C)COC1)C2=CC=C(C=C2)OC</smiles> is an ammonium ion obtained by protonation of the amino group of 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine. The major species at pH 7.3. It is a conjugate acid of 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C=1(N2[C@](SCC1C[N+]=3N(C(=C(C3)NC(NCCN)=O)N)C)([C@@H](C2=O)NC(/C(/C4=NSC(=N4)N)=N\OC(C(=O)O)(C)C)=O)[H])C([O-])=O</smiles> is A fifth-generation cephalosporin antibiotic having (5-amino-4-{[(2-aminoethyl)carbamoyl]amino}-1-methyl-1H-pyrazol-2-ium-2-yl)methyl and [(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino side groups located at positions 3 and 7 respectively; developed for the treatment of infections with gram-negative bacteria that have become resistant to conventional antibiotics. It is also related to or classified as cephalosporin . It is also related to or classified as thiadiazoles.
The molecule <smiles>C1COCCN1C(C2=CC=NC=C2)C(=O)NNC=C3C=C(C=CC3=O)Br</smiles> is N'-[(3-bromo-6-oxo-1-cyclohexa-2,4-dienylidene)methyl]-2-(4-morpholinyl)-2-pyridin-4-ylacetohydrazide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H]OB([H])O[H]</smiles> is the simplest boronic acid, consisting of borane with two of the hydrogens substituted by hydroxy groups. It is also related to or classified as boronic acids .
The molecule <smiles>ClC1=CC2=C(C(OC(=O)C)=C(OC)C(OC)=C2OC(=O)C)C=C1</smiles> is lonapalene.  It is also related to or classified as organochlorine compound . It is also related to or classified as naphthalenes.
The molecule <smiles>CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3</smiles> is a racemate composed of equimolar concentrations of (S)- and (R)-atropine. It is obtained from deadly nightshade (Atropa belladonna) and other plants of the family Solanaceae. It has a role as a muscarinic antagonist, an anaesthesia adjuvant, an anti-arrhythmia drug, a mydriatic agent, a parasympatholytic, a bronchodilator agent, a plant metabolite, an antidote to sarin poisoning and a oneirogen. It contains a (S)-atropine and a (R)-atropine.
The molecule <smiles>[H]OB(O[H])B(O[H])O[H]</smiles> is hypodiboric acid. It has the role of inorganic acid. It is also related to or classified as boron oxoacid.
The molecule <smiles>CC(C)CC(C1=C(C(=C(C(=C1O)CC=C(C)C)O)C(=O)C)O)C2=C(C(=C(C(=C2O)CC=C(C)C)OC)C(=O)C)O</smiles> is a polyphenol that is isolated from Acronychia pedunculata and exhibits moderate antioxidant and antityrosinase activities. It has a role as a plant metabolite, an antioxidant and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a member of acetophenones, a polyphenol, an aromatic ether and an olefinic compound.
The molecule <smiles>C(N(C)CC1(C)COC1)C2=CC=C(C=C2)OC</smiles> is A tertiary amino compound that is p-methoxybenzylamine in which the hydrogens attached to the amino group have been replaced by methyl and 3-methyloxetan-3-yl groups. It is also related to or classified as aromatic ether, oxetanes, tertiary amino compound.
The molecule <smiles>C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O</smiles> is a trihydroxyflavone with the hydroxy groups at positions C-5, -7 and -8. It has a role as an antioxidant and a metabolite.
The molecule <smiles>OC\C=C\c1ccccc1</smiles> is the E (trans) stereoisomer of cinnamyl alcohol. It has the role of plant metabolite. It is also related to or classified as cinnamyl alcohol .
The molecule <smiles>C1(=CC=C(C=C1CN2C(N(C(C=C2N3CCC[C@H](C3)N)=O)C)=O)F)C#N</smiles> is trelagliptin. It is also related to or classified as nitrile . It is also related to or classified as benzenes.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> is N-[(4S,7R,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O(C1=CC(=C(N2CCC=3C2=NC(=CC3N4N=C(N5CCNC5=O)C=C4)C)C=C1)C)C</smiles> is Emicerfont. It is also related to or classified as aromatic amine, tertiary amino compound.
The molecule <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@H]3[C@@H](N[C@@H]3C#N)CO</smiles> is (2S,3R,4R)-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[N+](=C1C=CC2=NC3=C(C=C(C=C3)N)SC2=C1)C.[Cl-]</smiles> is an organic chloride salt having 3-amino-7-(dimethylamino)phenothiazin-5-ium as the counterion. It is used in making azure eosin stains for blood smear staining. It has a role as a histological dye and a fluorochrome. It contains a 3-amino-7-(dimethylamino)phenothiazin-5-ium.
The molecule <smiles>O[C@@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])([O-])=O</smiles> is the hexaanion of 1D-myo-inositol 1,3,4-trisphosphate. It has the role of human metabolite. It is also related to or classified as inositol phosphate oxoanion.
The molecule <smiles>C=1C(=C(C=C2C1CC[NH+]3C[C@@H]([C@@](C[C@@]23[H])([H])C[C@@]4([H])[NH2+]CCC=5C4=CC(=C(C5)O)OC)CC)OC)OC</smiles> is major species at pH 7.3. It is a conjugate acid of cephaeline. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>O=C1N2[C@H](C(=O)N[C@H]1CC3=CC(O)=C(O)C=C3)CCC2</smiles> is JS-3. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[C@H]1(C(N[C@H](C(N[C@H]2C(=O)N3[C@H](C(N[C@@H](C(N[C@H](C(=O)N1)CC(C)C)=O)CC(C)C)=O)CC[C@H]3O[C@@H]2C)=O)CC(C)C)=O)C</smiles> is A cyclic hexapeptide with the amino acid sequence cyclo-(D-Ala-L-Leu-D-allo-Thr-L-Pro-D-Leu-L-Leu). Fusahexin is a secondary metabolite produced by the plant pathogenic fungus Fusarium graminearum. It has the role of fungal metabolite. It is also related to or classified as cyclic peptide.
The molecule <smiles>CC\\1=C(/C(=C/C2=C(C(=C(N2)C(=O)C3=C(C(=C(N3)C=O)C)C=C)C)CCC(=O)[O-])/N/C1=C\\C4=NC(=O)C(=C4C)C=C)CCC(=O)[O-]</smiles> is a linear tetrapyrrole anion obtained by deprotonation of the two carboxy groups of mycobilin a; major species at pH 7.3. It is a dicarboxylic acid dianion and a linear tetrapyrrole anion. It is a conjugate base of a mycobilin a.
The molecule <smiles>OC[C@@H](COP([O-])(=O)OC[C@H](CO)O)OC(CCCCCCC/C=C\CCCCCCCC)=O</smiles> is an anionic phospholipid that is the conjugate base of (S,S)-2-oleoylglycero-1-phospho-1'-glycerol obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is also related to or classified as anionic phospholipid.
The molecule <smiles>N12C([C@@]([C@]1(SC(=C2C(=O)OCC=3OC(OC3C)=O)[C@@H]4OCCC4)[H])([C@H](O)C)[H])=O</smiles> is faropenem medoxil. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
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)C</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-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>CC1=CC(=C2C(=C1OCC=C(C)C)C(OC3=C(C=CC(=C3C2=O)O)CC=C(C)C)O)O</smiles> is a dibenzooxepine that is dibenzo[b,e]oxepin-11(6H)-one substituted by hydroxy groups at positions 1, 6 and 10, a methyl group at position 8, a prenyl group at position 4 and a prenyloxy group at position 7. Isolated from Aspergillus, it exhibits antibacterial activity. It has a role as an antibacterial agent and an Aspergillus metabolite. It is a dibenzooxepine, a cyclic ketone, a polyphenol and a lactol.
The molecule <smiles>C1=C2C=C(NC2=CC(=C1O)O)C(=O)O</smiles> is a dihydroxyindole that is indole-2-carboxylic acid substituted by hydroxy groups at positions 5 and 6. It has a role as a mouse metabolite. It is a conjugate acid of a 5,6-dihydroxyindole-2-carboxylate. It is a tautomer of a dopachrome.
The molecule <smiles>OC[C@@H](COP([O-])(=O)OC[C@H](CO)OC(CCCCCCC/C=C\CCCCCCCC)=O)OC(CCCCCCC/C=C\CCCCCCCC)=O</smiles> is A 1,1'-lysobisphosphatidate obtained by deprotonation of the phosphate OH group of (S,S)-bis-(2-oleoylglycero)-1-phosphate; major species at pH 7.3. It is also related to or classified as 1,1'-lysobisphosphatidate .
The molecule <smiles>CC(=O)N1[C@H]([C@@H]([C@@H]1CO)C2=CC=CC=C2)CN(CCOC)C(=O)C3=CN=CC=C3</smiles> is N-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-(2-methoxyethyl)-3-pyridinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>NS(=O)(=O)c1cc2c(NC(Cc3ccccc3)NS2(=O)=O)cc1C(F)(F)F</smiles> is A sulfonamide consisting of 7-sulfamoyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position 6 is substituted by a trifluoromethyl group and that at position 3 is substituted by a benzyl group. It has the role of diuretic. It has the role of antihypertensive agent. It is also related to or classified as sulfonamide . It is also related to or classified as benzothiadiazine.
The molecule <smiles>C1=C(C=CC(=C1)C[C@@H](C(O)=O)OCC)OCCN2C(=CC=C2C)C=3C=CC(=CC3)SC</smiles> is A monocarboxylic acid that is (2S)-2-ethoxy-3-(p-ethoxyphenyl)propanoic acid in which one of the methyl hydrogens of the p-ethoxy substituent has been replaced by the nitrogen of 2-methyl-5-[4-(methylthio)phenyl]-1H-pyrrole. An agonist at the subtypes alpha and gamma of the peroxisome proliferator-activated receptor (PPAR) with predominant PPARalpha activity, it is used in the treatment of type 2 diabetes. It has the role of hypoglycemic agent. It has the role of PPARalpha agonist. It has the role of PPARgamma agonist.    It is also related to or classified as methyl sulfide . It is also related to or classified as monocarboxylic acid, pyrroles, aromatic ether.
The molecule <smiles>CCOC(=O)N1C(=O)[C@](N1C(=O)OCC)(C2=CC=C(C=C2)Cl)C(C)C</smiles> is (3R)-3-(4-chlorophenyl)-4-oxo-3-propan-2-yldiazetidine-1,2-dicarboxylic acid diethyl ester. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCC(=O)NC1=CC(=C(C=C1)OCC(C[NH2+]C(C)C)O)C(=O)C</smiles> is an ammonium ion that results from the protonation of the amine nitrogen of acebutolol. It is a conjugate acid of an acebutolol.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is 1-cyclohexyl-3-[(3R,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-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-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12)C(C)C</smiles> is benfuracarb. It has the role of agrochemical. It has the role of carbamate insecticide. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor.  It is also related to or classified as ethyl ester . It is also related to or classified as carbamate ester, 1-benzofurans.
The molecule <smiles>[H]C(CCCC(O)=O)=CCC([H])=CC([H])=CC(O)CC([H])=CCCCCC</smiles> is A HETE that is icosa-5,8,10,14-tetraenoic acid substituted by a hydroxy group at position 12. It is a metabolite of arachidonic acid. It has the role of human metabolite. Its functional parent is icosa-5,8,10,14-tetraenoic acid. It is also related to or classified as HETE.
The molecule <smiles>CCCCC/C=C\\C[C@H](/C=C/C=C/C(=O)O)O</smiles> is a hydroxy polyunsaturated fatty acid that is (2E,4E,8Z)-tetradeca-2,4,8-trienoic acid which is carrying a hydroxy group at the 6R-position. It is a long-chain fatty acid, a hydroxy polyunsaturated fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a straight-chain fatty acid.
The molecule <smiles>C1(CN(C1)C(C=2OC(=NN2)C3=CC=C(C=C3)OC)=O)OC4=CC=C(C=C4)CN5CC6(C5)COC6</smiles> is A carboxamide resulting from the formal condensation of the carboxy group of 5-(p-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylic acid with the amino group of 3-phenoxyazetidine and in which the phenoxy group has been substituted at the para- position by a 2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl group. It is a melanin concentrating hormone receptor 1 (MCHr1) antagonist. It has the role of melanin-concentrating hormone receptor antagonist.       It is also related to or classified as carboxamide . It is also related to or classified as aromatic ether, azaspiro compound, oxaspiro compound, oxetanes, oxadiazole, N-acylazetidine.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 1-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O</smiles> is an aminoglycoside antibiotic that is gentamycin C1a in which the hydrogen of the amino group at position 1 is substituted by an ethyl group. It is a fourth generation semisynthetic aminoglycoside that has antimicrobial activity against both gram-positive and gram-negative bacterial infections and also effective against aminoglycoside resistant strains. It has the role of antibacterial agent. Its functional parent is gentamycin C1a. It is also related to or classified as amino cyclitol glycoside, aminoglycoside antibiotic.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)CC)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1C[C@H](N[C@@H]1CC(=O)O)C(=O)O</smiles> is a L-proline derivative that is L-proline substituted at position 5 by a carboxymethyl group. It has a role as a metabolite. It is a dicarboxylic acid and a L-proline derivative. It is a conjugate acid of a (5S)-5-(carboxymethyl)-L-proline(1-).
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC(=O)/C=C/C2=C(O)C=C(OC)C=C2)CO</smiles> is 1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose. Its functional parent is hydroxycinnamic acid. It is also related to or classified as glycoside .
The molecule <smiles>CC1=CC(OS(O)(=O)=O)=C(C)C=C1</smiles> is an aryl sulfate that is 2,5-xylenol in which the phenolic hydrogen has been replaced by a sulfo group. Its functional parent is 2,5-xylenol. It is also related to or classified as aryl sulfate.
The molecule <smiles>[H][C@]12OCC[C@@]1([H])C1=C(O2)C=C(O)C2=C1OC1=CC=CC(O)=C1C2=O</smiles> is an organic heteropentacyclic compound that is sterigmatocystin in which the methoxy group at position 6 is replaced by a hydroxy group. It has the role of Aspergillus metabolite. It is also related to or classified as sterigmatocystins.
The molecule <smiles>CC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of N-acetyl-L-tryptophan, obtained by the deprotonation of the carboxy group; major species at pH 7.3. It derives from a L-tryptophanate. It is a conjugate base of a N-acetyl-L-tryptophan. It is an enantiomer of a N-acetyl-D-tryptophanate.
The molecule <smiles>O(C[C@@H](COP(OC[C@H](CO)O)(=O)[O-])O)C(CCCCCCC/C=C\CCCCCCCC)=O</smiles> is A 1-acylglycero-3-phospho-1'-glycerol(1-) that is the conjugate base of (S,S)-3-oleoyl-sn-glycero-1-phospho-(1'-sn-glycerol) obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is also related to or classified as a 3-acyl-sn-glycero-1-phospho-(1'-sn-glycerol)(1-) . It is also related to or classified as 1-acylglycero-3-phospho-1'-glycerol(1-) .
The molecule <smiles>O=C(OC)C1=C(C)NC(C)=C(C(OCCCN2CCC(C3=CC=CC=C3)(C4=CC=CC=C4)CC2)=O)[C@@H]1C5=CC=CC([N+]([O-])=O)=C5.Cl</smiles> is (R)-(-)-niguldipine hydrochloride is a L-type Ca2+ channel blocker and alpha1A-adrenoceptor antagonist; less active enantiomer. It is also related to or classified as organic molecular entity.
The molecule <smiles>O(C1=C(OC=2C(C1=O)=C(O)C=C(C2)OCCO)C3=CC(O)=C(C=C3)O)[C@@H]4O[C@H](CO[C@H]5[C@H](O)[C@H](O)[C@H]([C@@H](O5)C)O)[C@H]([C@@H]([C@H]4O)O)O</smiles> is monoxerutin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H]1O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of N-acetyl-D-galactosamine 6-phosphate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C)OC</smiles> is LSM-13774. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)C[C@@H](COC3=CC=CC=C3OC)O</smiles> is an N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide that is the (S)-enantiomer of ranolazine (the racemate is a drug used for treatment of chronic angina). It is an enantiomer of a (R)-ranolazine.