mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@]1(C2=CC=CC(=C2)[N+]([O-])=O)C(C(=O)OC)=C(C)NC(C)=C1C(=O)OCCN(C)CC1=CC=CC=C1</smiles> is the S-enantiomer of nicardipine. It has the role of antihypertensive agent. It has the role of calcium channel blocker. It is also related to or classified as 2-[benzyl(methyl)amino]ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate .
The molecule <smiles>CC(C)(C)[C@@H](O)C(=C/c1ccc(Cl)cc1)\n1cncn1</smiles> is A (1E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol that has R configuration at the chiral centre. It is the enantiomer of the fungicide and plant growth retardant uniconazole-P; the fungicide and plant growth retardant uniconazole is the racemic mixture comprising equimolar amounts of (R)-uniconazole and uniconazole-P. It is also related to or classified as (1E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol .
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O</smiles> is a glycosylgalactose comprising two alpha-D-galactose units joined via a (1->3)-linkage. It has a role as an epitope. It is an alpha-D-galactosyl-(1->3)-D-galactose and a glycosylgalactose.
The molecule <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](OCCCN)O[C@]([H])([C@H](O)CO)[C@H]3O)O[C@]([H])([C@H](O)CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> is A linear synthetic trisaccharide derivative consisting of three D-glycero-alpha-D-manno-heptopyranose residue linked (1->3). 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(O)(=O)C=1N2[C@@]([C@@H](C2=O)NC(/C(=N\OC)/C3=CSC(=N3)N)=O)(SCC1CN4N=C(N=N4)C)[H]</smiles> is A cephalosporin compound having (5-methyl-2H-tetrazol-2-yl)methyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side-groups; a third-generation cephalosporin antibiotic. It is also related to or classified as cephalosporin .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(=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 21 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
The molecule <smiles>ClC1=CC=C(C(=O)NNC2=NN=C(C=C2)C)C=C1</smiles> is N'1-(6-methylpyridazin-3-yl)-4-chlorobenzene-1-carbohydrazide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>[I-].[H]C(=C1C=Cc2ccccc2N1CC)c1ccc2ccccc2[n+]1CC</smiles> is 1,1'-diethyl-2,2'-cyanine iodide. It is also related to or classified as 1,1'-diethyl-2,2'-cyanine halide, organic iodide salt.
The molecule <smiles>[H][C@]12CCCCN1C1(CCN(CCCN3C4=CC=CC=C4CCC4=CC=C(Cl)C=C34)CC1)C(=O)N2</smiles> is A 1'-[3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]hexahydro-2H-spiro[imidazo[1,2-a]pyridine-3,4'-piperidin]-2-one that has (R)-configuration. It is also related to or classified as 1'-[3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]hexahydro-2H-spiro[imidazo[1,2-a]pyridine-3,4'-piperidin]-2-one .
The molecule <smiles>CC1=C2[N+]3=C(C=C4N5C(=CC6=[N+]7C(Cc8c(CCC([O-])=O)c(CC([O-])=O)c1n8[Co--]357)=C(CCC([O-])=O)C6CC([O-])=O)[C@@H](CCC([O-])=O)[C@]4(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O</smiles> is A precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-3; major species at pH 7.3. It is also related to or classified as precorrin carboxylic acid anion.
The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N)NC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CN=CN5)NC(=O)[C@@H]6CCC(=O)N6</smiles> is a ten-membered synthetic oligopeptide comprising pyroglutamyl, histidyl, tryptophyl, seryl, tyrosyl, glycyl, leucyl, arginyl, prolyl and glycinamide residues joined in sequence. It has a role as a gonadotropin releasing hormone agonist. It is an oligopeptide and a peptide hormone.
The molecule <smiles>O(C1C(O)C(O)C(OC1CO)OC=2C3=C(OC(C(O)C3=O)C4=CC=CC=C4)C=C(O)C2)C5OC(C(O)C(O)C5O)CO</smiles> is Pinobanksin 5-[galactosyl-(1->4)-glucoside]. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@@]12CCCCN1C1(CCN(CCCN3C4=CC=CC=C4CCC4=CC=C(Cl)C=C34)CC1)C(=O)N2</smiles> is A 1'-[3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]hexahydro-2H-spiro[imidazo[1,2-a]pyridine-3,4'-piperidin]-2-one that has (S)-configuration. It is also related to or classified as 1'-[3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]hexahydro-2H-spiro[imidazo[1,2-a]pyridine-3,4'-piperidin]-2-one .
The molecule <smiles>S1C(CC(N2CCCCC2)=CC1=S)(C)C</smiles> is 6,6-dimethyl-4-piperidino-5,6-dihydro-2H-thiine-2-thione. It is also related to or classified as organosulfur heterocyclic compound, organic heteromonocyclic ring.
The molecule <smiles>C1=C(C(=O)NC(=O)N1)Br</smiles> is a pyrimidine having keto groups at the 2- and 4-positions and a bromo group at the 5-position. Used mainly as an experimental mutagen. It has a role as a mutagen. It is a member of pyrimidines and a nucleobase analogue. It derives from a uracil.
The molecule <smiles>C1[C@@H]2C([C@@H](N2C(=O)NC3=CC(=CC=C3)F)CN1)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> is (1R,5S)-7-[4-(3-cyanophenyl)phenyl]-N-(3-fluorophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>[Cl-].OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A member of the class of anthocyanin chlorides that has cyanin cation as the cationic counterpart. It is also related to or classified as anthocyanin chlorides.
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)C(=O)NC4=CC=CC5=CC=CC=C54</smiles> is N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-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@@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C)(=O)N2CC3(C[C@H]2C(=O)O)SCCS3</smiles> is an azaspiro compound that is spirapril in which the ethyl ester group has been hydrolysed to the corresponding carboxylic acid group. It is the active metabolite of the angiotensin-converting enzyme (ACE) inhibitor spirapril. 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 drug metabolite. It is also related to or classified as tertiary carboxamide .   It is also related to or classified as dipeptide . It is also related to or classified as azaspiro compound, dicarboxylic acid, pyrrolidinecarboxylic acid, secondary amino compound, dithioketal.
The molecule <smiles>CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(CC([C@H]2[C@H]5O)[NH+]3[C@@H]1O)C6=CC=CC=C6N4</smiles> is an organic cation obtained by protonation of the tertiary amino group of norajmaline; major structure at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a norajmaline.
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]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino hexasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the mannosyl group is substituted at position 3 by an alpha-D-Man-(1->2)-[alpha-D-Man-(1->6)]-alpha-D-Man group. It is also related to or classified as glucosamine oligosaccharide, amino hexasaccharide.
The molecule <smiles>C([C@@H](N[C@@H](CCC1=CC=CC=C1)C(OCC)=O)C)(=O)N2CC3(C[C@H]2C(=O)O)SCCS3</smiles> is spirapril. 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. Its functional parent is spiraprilat. It is also related to or classified as tertiary carboxamide . 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 azaspiro compound, dicarboxylic acid monoester, pyrrolidinecarboxylic acid, secondary amino compound, dithioketal.
The molecule <smiles>C12(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(C(N(C(C2(F)F)(F)F)C(F)(F)F)(F)F)F)F</smiles> is an organofluorine compound. It has a role as a blood substitute. It derives from a hydride of an isoquinoline.
The molecule <smiles>CN1CCCCN2[C@H](C1)[C@H]([C@H]2CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC</smiles> is [(8S,9R,10S)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>COP(=S)(OC)OC1=CC=C(C(Cl)=C1)[N+]([O-])=O</smiles> is an organic thiophosphate that is O,O-dimethyl O-phenyl phosphorothioate substituted by a chloro group at position 3 and a nitro group at position 4. It is a potent cholinesterase inhibitor and used as an insecticide for the control of a wide range of insects. It has the role of agrochemical. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It is also related to or classified as organothiophosphate insecticide, C-nitro compound, organic thiophosphate, monochlorobenzenes.
The molecule <smiles>O(C1=C2C(=C(C=C1OC)N[C@H](CCCN)C)N=C(C=C2C)OC)C3=CC(C(F)(F)F)=CC=C3</smiles> is A N(4)-{2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl}pentane-1,4-diamine that has S configuration. It is also related to or classified as N(4)-{2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl}pentane-1,4-diamine .
The molecule <smiles>OP(=O)([O-])[Se-]</smiles> is dianionic form of selenophosphoric acid. It is a phosphorus oxoanion and a divalent inorganic anion. It is a conjugate base of a selenophosphoric acid.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCC2=C(O)C=C(C=C2)C=3OC4=C(C(=O)C3OC)C(OC)=CC(O)=C4)CO</smiles> is Caryatin glucoside. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CC(=O)OC/C=C/C1=CC(=C(C=C1)O)OC</smiles> is an acetate ester obtained via formal condensation of the allylic hydroxy function of coniferol with acetic acid. It is an acetate ester, a coniferyl ester and a member of phenols. It derives from a coniferol.
The molecule <smiles>O(C1=C2C(=C(C=C1OC)N[C@@H](CCCN)C)N=C(C=C2C)OC)C3=CC(C(F)(F)F)=CC=C3</smiles> is A N(4)-{2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl}pentane-1,4-diamine that has R configuration. It is also related to or classified as N(4)-{2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl}pentane-1,4-diamine .
The molecule <smiles>CN(C)CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C(=C2)OC)OC)OC</smiles> is the amide obtained by formal condensation of 3,4,5-trihydroxybenzoic acid with 4-[2-(N,N-dimethylamino)ethoxy]benzylamine. It is used to prevent nausea and vomitting in humans. It has a role as an antiemetic. It is a tertiary amino compound and a member of benzamides.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H](C=C1CO)OP(O)(O)=O)O)O)O</smiles> is A cyclitol phosphate that is valienol carrying a sigle monophosphate group at position 1. It is a conjugate acid of valienol 1-phosphate(2-). It is also related to or classified as cyclitol phosphate.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC)C=C3C(OC=C(C3=O)C4=CC=C(OC)C=C4)=C2)CO</smiles> is Wistin. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O</smiles> is A semisynthetic first-generation cephalosporin antibiotic having methyl and beta-(2R)-2-amino-2-phenylacetamido groups at the 3- and 7- of the cephem skeleton, respectively. It is effective against both Gram-negative and Gram-positive organisms, and is used for treatment of infections of the skin, respiratory tract and urinary tract. It has the role of antibacterial drug. It is a conjugate acid of cephalexin(1-). It is also related to or classified as cephalosporin . It is also related to or classified as semisynthetic derivative, beta-lactam antibiotic allergen.
The molecule <smiles>C[S@@](=O)CC[C@@H](C(=O)O)N</smiles> is the (R)-oxido diastereomer of L-methionine S-oxide. It has a role as an Escherichia coli metabolite. It is an enantiomer of a D-methionine (S)-S-oxide. It is a tautomer of a L-methionine (R)-S-oxide zwitterion.
The molecule <smiles>O=C1OC2=CC3=C(C=CO3)C(OCCCCC3=CC=CC=C3)=C2C=C1</smiles> is A member of the class of psoralens that is psoralen substituted by a 4-phenylbutoxy group at position 5. It is a potent inhibitor of the voltage-gated potassium channel Kv1.3 (EC50 = 3 nM). It has the role of geroprotector. It has the role of immunosuppressive agent. It has the role of potassium channel blocker. It is also related to or classified as benzenes, psoralens, aromatic ether.
The molecule <smiles>COC1=CC=C(C=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CC=C(C=C5)F</smiles> is (6S,7R,8R)-4-[(4-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-[2-(4-methoxyphenyl)ethynyl]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>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@H](CO)[C@@]3([H])O[C@H](O[C@H]4[C@@H](O)[C@H](O)[C@]([H])(O[C@@H]4O[C@H]4[C@@H](O)[C@H](O)[C@]([H])(O[C@@H]4OCCCN)[C@H](O)CO)[C@H](O)CO)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@]([H])([C@H](O)CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> is A linear synthetic pentasaccharide derivative consisting of five D-glycero-alpha-D-manno-heptopyranose residue linked in sequence (1->3), (1->6),(1->2), (1->2), (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 pentasaccharide derivative.
The molecule <smiles>C(OCOC(C(C)(C)C)=O)(=O)C=1N2[C@@]([C@@H](C2=O)NC([C@H](N)C3=CC=CC=C3)=O)(SCC1C)[H]</smiles> is cefalexin pivoxil. Its functional parent is cephalexin. It is also related to or classified as pivaloyloxymethyl ester . It is also related to or classified as cephams .
The molecule <smiles>CC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is 3'',6'-di-N-acetylkanamycin A. Its functional parent is kanamycin A. It is also related to or classified as N(3'')-acetylkanamycin, N(6')-acetylkanamycin.
The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C\\C=C\\C(=C\\C=O)\\C)/C</smiles> is a retinal in which the double bond at position 9 has cis configuration, whilst the remaining acyclic double bonds have trans configuration.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C3C(OC=C(C3=O)C4=CC=C(OC)C=C4)=C2)COC(=O)CC(O)=O</smiles> is 6''-O-Malonylwistin. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>NC(=O)c1cnccn1</smiles> is A monocarboxylic acid amide resulting from the formal condensation of the carboxy group of pyrazinoic acid (pyrazine-2-carboxylic acid) with ammonia. A prodrug for pyrazinoic acid, pyrazinecarboxamide is used as part of multidrug regimens for the treatment of tuberculosis. It has the role of antitubercular agent. It has the role of prodrug. It is also related to or classified as monocarboxylic acid amide .  It is also related to or classified as N-acylammonia . It is also related to or classified as pyrazines.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-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>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O</smiles> is A penicillin in which the substituent at position 6 of the penam ring is a 2-amino-2-phenylacetamido group. It has the role of antibacterial drug. It is a conjugate acid of ampicillin(1-).  It is also related to or classified as penicillin . It is also related to or classified as penicillin allergen, beta-lactam antibiotic.
The molecule <smiles>COC1=CC=C(C=C1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)OC(=O)C4=CC=CC=C4)O</smiles> is an O-acyl carbohydrate consisting of 6-O-beta-D-glucopyranuronosyl-beta-D-glucopyranose attached to a 4-methoxybenzyl and a benzoyl group at positions 1 and 3 respectively. Isolated from Symplocos racemosa, it exhibits inhibitory activity against chymotrypsin. It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is an O-acyl carbohydrate, a disaccharide derivative, a benzoate ester and a monomethoxybenzene.
The molecule <smiles>O1C(OC(C2=CC=CC=C2)C(=O)C3=CC=CC=C3)C(O)C(O)C(O)C1C(O)=O</smiles> is 3,4,5-trihydroxy-6-(2-oxo-1,2-diphenylethoxy)oxane-2-carboxylic acid. It is also related to or classified as glycoside . It is also related to or classified as stilbenoid.
The molecule <smiles>[H]C(=CC([H])=C1N(CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O</smiles> is an organosulfonate oxoanion that is the conjugate base of Cy3-bifunctional dye zwitterion. It is also related to or classified as organosulfonate oxoanion . It is also related to or classified as Cy3 dye .
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)CC(=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 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z)-3-oxoicosa-11-enoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an icosanoyl-CoA. It is a conjugate acid of an (11Z)-3-oxoicosa-11-enoyl-CoA(4-).
The molecule <smiles>CC(C)CN(C[C@H]1[C@@H]([C@@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)C3=CC=CC=N3</smiles> is N-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-(2-methylpropyl)-2-pyridinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C3C(=CC(OC)=C2)C=C4C(=C3O)C(OC(=C4)C)=O)CO[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO</smiles> is Cassiaside C. It is also related to or classified as glycoside . It is also related to or classified as benzochromenone.
The molecule <smiles>C\C(O)=C(/C#N)C(=O)NC1=CC(Br)=CC=C1Br</smiles> is an enamide obtained by formal condensation of the carboxy group of (2Z)-2-cyano-3-hydroxybut-2-enoic acid with the amino group of 2,5-dibromoaniline. It is a dual-function inhibitor of Bruton's tyrosine kinase (BTK) and Polo-like kinases (PLK) that exhibits anticancer properties. It has the role of EC 2.7.11.21 (polo kinase) inhibitor. It has the role of geroprotector. It has the role of antineoplastic agent. It has the role of platelet aggregation inhibitor. It has the role of apoptosis inducer. It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is also related to or classified as secondary carboxamide . It is also related to or classified as nitrile . It is also related to or classified as enol . It is also related to or classified as dibromobenzene . It is also related to or classified as enamide . It is also related to or classified as aromatic amide.
The molecule <smiles>NC(Cc1c[nH]c2c(Cl)cccc12)C(O)=O</smiles> is A tryptophan derivative having a chloro substituent at the 7-position of the indole ring.  It is also related to or classified as organochlorine compound . It is also related to or classified as tryptophan derivative, chloroindole, non-proteinogenic alpha-amino acid.
The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(=O)OCC1=C(C)OC(=O)O1</smiles> is A penicillanic acid ester that is the (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl ester of ampicillin. It is a prodrug of ampicillin. It has the role of prodrug. Its functional parent is ampicillin. It is also related to or classified as ketene acetal . It is also related to or classified as penicillanic acid ester.
The molecule <smiles>Oc1ccccc1C(S)=S</smiles> is dithiosalicylic acid. It has the role of non-steroidal anti-inflammatory drug. It is also related to or classified as dithiocarboxylic acid.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O</smiles> is a steroid glucuronide anion that is the conjugate base of 17beta-estradiol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It is a conjugate base of a 17beta-estradiol 3-glucosiduronic acid.
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 dicarboxylic acid monoester(1-) that is the conjugate base of prednisolone succinate resulting from the deprotonation of the carboxy group. Major microspecies at pH 7.3. It is also related to or classified as dicarboxylic acid monoester(1-).
The molecule <smiles>C1[C@H]2[C@H](CO[C@@H]2C3=CC(=C(C=C3)O)O)[C@H](O1)C4=CC(=C(C=C4)O)O</smiles> is a furofuran that is (+)-sesamin in which both of the methylene acetals groups have been hydrolysed to afford the corresponding bis-catechol. Found as a product of (+)-sesamin in rat liver homogenate and also produced from sesamin by an enzyme (SesA) found in Sinomonas species. no. 22 growing on sesamin. It has a role as a plant metabolite. It is a catechol, a lignan and a furofuran. It derives from a (+)-sesamin monocatechol and a (+)-sesamin.
The molecule <smiles>CC[C@]1([C@@H](C)C1(Cl)Cl)C(=O)N[C@H](C)c1ccc(Cl)cc1</smiles> is (1S,3R)-2,2-dichloro-N-[(1R)-1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropanecarboxamide. It is also related to or classified as carpropamid . It is also related to or classified as monochlorobenzenes.
The molecule <smiles>CCCCNC(=O)C1=CN=C(C(=O)N1)C1=CC=C(O)C=C1</smiles> is A pyrazinecarboxamide in which a 6-oxo-1,6-dihydropyrazine nucleus is substituted on C-5 by a 4-hydroxyphenyl group and on C-2 by a butylcarbamyl group. A synthetic determinant of cefadroxil, it is a promising tool for determining in vitro cross-reactivity to cefadroxil in amoxicillin-allergic patients. It is also related to or classified as pyrazinecarboxamide .