mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#10. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1CCN=C(C1)C(=O)[O-]</smiles> is a piperidinecarboxylate that is the conjugate base of 1-piperideine-2-carboxylic acid. It has a role as a human metabolite. It is a conjugate base of a 1-piperideine-2-carboxylic acid.
The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)[O-])O)[C@@H](C=O)O)O)O</smiles> is a carbohydrate acid anion obtained by deprotonation of the carboxy group of (7R)-6-deoxy-D-manno-oct-7-ulosuronic acid; major species at pH 7.3. It is a monocarboxylic acid anion and a carbohydrate acid anion. It is a conjugate base of a (7R)-6-deoxy-D-manno-oct-7-ulosuronic acid.
The molecule <smiles>C=12NC(NC(C1N(C=3C(N2C[C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)=CC(=C(C3)C)C)OO)=O)=O</smiles> is FMN-N(5)-peroxide(2-). Its functional parent is FMN. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-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>OC(=O)\C=C\C1=CC=CC(=C1)[Sb](O)(O)=O</smiles> is A member of the class of cinnamic acids that is trans-cinnamic acid substituted by a dihydroxy(oxo)-lambda(5)-stibanyl group at position 3 of the phenyl ring. It has the role of anti-HIV-1 agent. It is also related to or classified as cinnamic acids, antimony oxoacid.
The molecule <smiles>C1(=CC=C(C(=C1Cl)CC([O-])=O)Cl)Cl.[Na+]</smiles> is an organic sodium salt comprising equimolar amounts of chlorfenac(1-) anions and sodium cations. An obsolete herbicide. It has the role of herbicide. It has the role of synthetic auxin. It has the role of agrochemical. It is also related to or classified as organic sodium salt.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)CC3=CC=C(C=C3)C4=CC=CC=N4)C)OC)C</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[[4-(2-pyridinyl)phenyl]methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCCNc1ccc([N+]([O-])=O)c2nonc12</smiles> is an N-acylsphingosine that is sphingosine with the amino nitrogen converted into a 6-{[N-(7-nitrobenzo-2,1,3-oxadiazol-4-yl)amino]}hexananamido group. It has the role of fluorescent probe. It is also related to or classified as N-acylsphingosine .
The molecule <smiles>C[C@@H]1O[C@@H](OCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#1. It is also related to or classified as organic molecular entity.
The molecule <smiles>C([C@H]([C@H]([C@@H](C(=O)C(=O)[O-])O)O)O)OP(=O)(O)O</smiles> is a ketoaldonic acid phosphate. It is a conjugate base of a 6-phospho-2-dehydro-D-gluconic acid. It is a conjugate acid of a 6-phospho-2-dehydro-D-gluconate(3-).
The molecule <smiles>CCCCCCCC[C@@H]1[C@@H](O1)CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is an lysophosphatidylcholine derived from epoxidation across the double bond of 1-O-oleoyl-sn-glycero-3-phosphocholine. It is a lysophosphatidylcholine 18:0 and a 1-O-acyl-sn-glycero-3-phosphocholine.
The molecule <smiles>O=C1C2=C(O)C=CC=C2[C@@]3(O)COC(=CC3=C1)C(=O)NC4=C(O)CCC4=O</smiles> is (-)-Oryzanaphthopyran C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O=C1NCC(=O)N[C@]1(O)CC2=CC=C(OCC=C(C)C)C=C2</smiles> is Hypocreasin. 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=C(C=C2)NC(=O)NC3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(4-methoxyphenyl)-3-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@@]12([C@]([C@@]3([C@@]([C@@H](C1)OC(=O)C)(C=4[C@@](CC3)([C@@](CC4)(C(CO)C[C@H]([C@H]5C(C)(C)O5)O)[H])C)C)[H])(C)[C@H](CC(OC2(C)C)=O)OC(C)=O)[H]</smiles> is (1R,2R,3S,8R,10R,11R,15S,16S)-3-(acetyloxy)-15-[(4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-1,4-dihydroxybutan-2-yl]-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.0(2,8).0(12,16)]octadec-12-en-10-yl acetate. It is also related to or classified as epoxide .  It is also related to or classified as acetate ester . It is also related to or classified as organic heteropentacyclic compound.
The molecule <smiles>O1C(CCC2=C1C=C(O)C=C2OC)C3=CC=CC=C3</smiles> is 7-Hydroxy-5-methoxyflavan. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C1(=CC=C(C(=C1Cl)CC([O-])=O)Cl)Cl.[NH4+]</smiles> is an ammonium salt comprising equimolar amounts of chlorfenac(1-) anions and ammonium cations. An obsolete herbicide. It has the role of herbicide. It has the role of synthetic auxin. It has the role of agrochemical. It is also related to or classified as ammonium salt.
The molecule <smiles>C[C@@H](O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O)[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34</smiles> is conjugate base of bhas#9-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@@H]1CCC[C@@H](O1)C2=C(C(=C3C(=C2O)C(=O)C4=C(O3)C=CC=C4OC)Cl)O</smiles> is a member of the class xanthones that is 9H-xanthen-9-one substituted by a chloro group at position 4, hydroxy groups at positions 1 and 3, a methoxy group at position 8 and a (2R,6R)-6-methyltetrahydropyran-2-yl group at position 2. It is isolated from the marine derived fungus Chaetomium and has antiprotozoal activity. It has a role as a metabolite and an antiprotozoal drug. It is a member of xanthones, a member of phenols, an organochlorine compound and a member of pyrans.
The molecule <smiles>CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C</smiles> is a tetracyclic triterpenoid that is dammarane which has a double bond between positions 24 and 25, and is substituted by hydroxy groups at the 3beta- and 20- positions. It has a role as a metabolite. It is a tetracyclic triterpenoid, a secondary alcohol and a tertiary alcohol. It derives from a hydride of a dammarane.
The molecule <smiles>CCN1C[C@@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br</smiles> is (6S,7S,8S)-7-(4-bromophenyl)-4-ethyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is N-[(5S,6R,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)\C=C\C#N</smiles> is A sulfone that is benzene substituted by [(E)-2-cyanoethenyl]sulfonyl and tert-butyl groups at position 1 and 4, respectively. It is an irreversible inhibitor of IkappaB-alpha phosphorylation in cells (IC50 = 10 muM) and prevents the activation of NF-kappaB. It has the role of autophagy inducer. It has the role of ferroptosis inducer. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It has the role of NF-kappaB inhibitor. It has the role of EC 2.7.11.10 (IkappaB kinase) inhibitor. It is also related to or classified as nitrile .  It is also related to or classified as sulfone . It is also related to or classified as benzenes.
The molecule <smiles>C1(=CC=C(C(=C1Cl)CC(O)=O)Cl)Cl</smiles> is A member of the class of phenylacetic acids that is phenylacetic acid in which the phenyl group has been substituted by chlorines at positions 2, 3, and 6. An obsolete herbicide that was used as its sodium and ammonium salts. It has the role of herbicide. It has the role of synthetic auxin. It has the role of agrochemical. It is a conjugate acid of chlorfenac(1-).  It is also related to or classified as trichlorobenzene . It is also related to or classified as phenylacetic acids.
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</smiles> is N-[(3S,9R,10S)-9-[(dimethylamino)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]-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>C[C@@H](O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O)[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34</smiles> is coA ester of bhas#9. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 21 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CC[NH+]3C[C@@H]4C=C)O</smiles> is the monoprotonated form of quinine, the predominant species at pH7.3. It has a role as an antimalarial and a muscle relaxant. It is a cinchona alkaloid and an organic cation. It is a conjugate acid of a quinine. It derives from a hydride of an (8S)-cinchonan.
The molecule <smiles>ClC=1C=C(C(=O)NCC(O)=O)C=CC1</smiles> is m-Chloro-hippuric acid. Its functional parent is N-benzoylglycine. It is also related to or classified as N-acylglycine .
The molecule <smiles>CC(=O)C12N\C(=C/C3=[NH+]C(C[C@]4(C)N=C(CC5=NC1=C(CC([O-])=O)[C@@]5(C)CCC([O-])=O)C(CCC([O-])=O)=C4CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O</smiles> is A precorrin carboxylic acid anion that is a heptaanionic form of precorrin-5. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of precorrin-5(8-). It is also related to or classified as precorrin carboxylic acid anion.
The molecule <smiles>C1(=CC=C(C(=C1Cl)CC([O-])=O)Cl)Cl</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of chlorfenac. It has the role of herbicide. It has the role of synthetic auxin. It is also related to or classified as monocarboxylic acid anion .
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)CC3=CC=NC=C3</smiles> is 4,4,4-trifluoro-N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H](O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O)[C@@H](O)CC([O-])=O</smiles> is conjugate base of bhas#9. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(C)C/C=C/C=C/C(=O)NC1=C[C@]([C@H]2[C@@H](C1=O)O2)(/C=C/C=C/C=C/C(=O)NC3=C(CCC3=O)O)O</smiles> is a polyene antibiotic isolated from the fermentation broth of Streptomyces sp.E-1625 that exhibits inhibitory activity towards the recombinant human interleukin-1beta converting enzyme (ICE). It also shows weak antibacterial activity against strains like Enterococcus faecium, Staphylococcus aureus and Bacillus subtilis. It has a role as a metabolite, an anti-inflammatory agent and an antibacterial agent. It is a tertiary alcohol, an epoxide, a cyclic ketone, an enol, a polyene antibiotic, an enamide and a secondary carboxamide.
The molecule <smiles>CNC(=O)NC</smiles> is a member of the class of ureas that is urea substituted by methyl groups at positions 1 and 3.
The molecule <smiles>C=1(C=2C(=CC(=CC2)C(C)(C)C)C=CC1C(C)(C)C)S([O-])(=O)=O.[Na+]</smiles> is the sodium salt of dibunic acid. It is used as a cough suppressant. It has the role of antitussive. It is also related to or classified as organic sodium salt, organosulfonate salt.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9S,10R)-9-[(dimethylamino)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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@H]4O[C@H]4C[C@@]21OC3=O</smiles> is A C19-gibberellin, initially identified in Phaseolus coccineus and differing from gibberellin A1 by the conversion of the OH at C-2 (gibbane numbering) into an epoxide across C-2 and C-3.  It is also related to or classified as lactone . It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is N-[(3S,9S,10S)-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]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CCC3=CC=CC=C3</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=1(C[C@@]2([C@]3(N(CCC2)CC[C@@]43C5=C(NC41)C=CC=C5)[H])CC)C(=O)OC</smiles> is an aspidosperma alkaloid that is the methyl ester of 2,3-didehydroaspidospermidine-3-carboxylic acid. It is also related to or classified as Aspidosperma alkaloid.
The molecule <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is an alpha-D-Galp-(1->3)-D-Manp in which the mannopyranose moiety has beta- configuration at the anomeric centre. It has the role of epitope. It is also related to or classified as alpha-D-Galp-(1->3)-D-Manp .
The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCC[C@@H](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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of bhas#38-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H]1CCC(=O)[C@H](C(=O)OC[C@]23[C@@H]([C@@H]([C@@H]4[C@H]([C@]25[C@@]([C@H]([C@@H]([C@@H]3OC(=O)C)OC(=O)C)OC(=O)[C@H]([C@H](C6=C(C=CC=N6)C(=O)OC[C@@]4(O5)C)C)C)(C)O)OC(=O)C)OC1=O)OC(=O)C)CC(=O)OC</smiles> is a sesquiterpene alkaloid with anti-HIV activity isolated from Tripterygium hypoglaucum. It has a role as an anti-HIV agent and a plant metabolite. It is a terpene lactone, a sesquiterpene alkaloid, a macrocyclic lactone, an acetate ester, a member of pyridines and a methyl ester.
The molecule <smiles>COC(=O)[C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O</smiles> is a carbohydrate acid ester resulting from the formal condensation of the carboxy group of D-glucuronic acid with methanol. It is a methyl ester and a carbohydrate acid ester.
The molecule <smiles>Cc1c(Cl)cccc1Nc1ccccc1C(O)=O</smiles> is an aminobenzoic acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is replaced by a 3-chloro-2-methylphenyl group. Tolfenamic acid is used specifically for relieving the pain of migraine. It also shows anticancer activity. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It has the role of EC 2.7.1.33 (pantothenate kinase) inhibitor. Its functional parent is anthranilic acid.  It is also related to or classified as organochlorine compound . It is also related to or classified as aminobenzoic acid, secondary amino compound.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=C(C=C3)F</smiles> is N-[(4S,7S,8S)-5-[(4-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H]C(=O)NCc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@@H]([C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2)co1</smiles> is N-formylmethanofuran. Its functional parent is methanofuran. It is a conjugate acid of N-formylmethanofuran(5-). It is also related to or classified as pentacarboxylic acid.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is N-[(5R,6R,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCC[C@@H](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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of bhas#38. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCC1=C2C(=CC=C1)C3=C(N2)[C@](OCC3)(CC)CC(=O)O</smiles> is the S-enantiomer of etodolac. It is a preferential inhibitor of cyclo-oxygenase 2 and a non-steroidal anti-inflammatory, whereas the enantiomer, (R)-etodolac, is inactive. The racemate is commonly used for the treatment of rheumatoid arthritis and osteoarthritis, and for the alleviation of postoperative pain. It has a role as a cyclooxygenase 2 inhibitor and a non-narcotic analgesic. It is an enantiomer of a (R)-etodolac.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O)O)O</smiles> is a glycosyloxyflavone that consists of isorhamnetin substituted by a alpha-L-(6''''-p-coumaroyl-beta-D-glucopyranosyl)-(1->2)-rhamnopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from Ginkgo biloba, it exhibits antioxidant activity. It has a role as a metabolite. It is a glycosyloxyflavone, a cinnamate ester, a disaccharide derivative, a trihydroxyflavone and a monomethoxyflavone. It derives from an isorhamnetin and a trans-4-coumaric acid.
The molecule <smiles>Nc1ccc2c(-c3ccc(cc3C(O)=O)C(O)=O)c3ccc(=[NH2+])cc3oc2c1</smiles> is the 5-isomer of rhodamine green. It has the role of fluorochrome. It is also related to or classified as rhodamine green.
The molecule <smiles>CC(C)(C)c1ccc(C[NH+]2CC[NH+](CC2)C(c2ccccc2)c2ccc(Cl)cc2)cc1</smiles> is an ammonium ion that results from the protonation of both of the nitrogens of buclizine. It is a conjugate acid of buclizine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>[C@@]12([C@]([C@@]3([C@@]([C@@H](C1)OC(=O)C)(C=4[C@@](CC3)([C@@](CC4)(C(CO)CC=O)[H])C)C)[H])(C)[C@H](CC(OC2(C)C)=O)OC(C)=O)[H]</smiles> is (1R,2R,3S,8R,10R,11R,15S,16S)-3-(acetyloxy)-15-(1-hydroxy-4-oxobutan-2-yl)-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.0(2,8).0(12,16)]octadec-12-en-10-yl acetate.  It is also related to or classified as acetate ester . It is also related to or classified as organic heterotetracyclic compound.
The molecule <smiles>O([C@@H]1[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NCCC(CCCCC(N[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)CO[C@@H]2O[C@@H]([C@@H](O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)NC(C)=O)O[C@@]7(C[C@@H]([C@H]([C@@](O7)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)[C@@H]([C@H]2O)O)CO)=O)=O)[C@@H]([C@H]1O)O)CO)[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O[C@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O)O)NC(C)=O)O[C@@]%11(C[C@@H]([C@H]([C@@](O%11)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O</smiles> is A ganglioside derivative derived from a GM1 skeleton linked to a GD1a skeleton through their respective amino nitrogen atoms by an adipoyl (hexanedioyl) group. Its functional parent is alpha-NeuNAc-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-NeuNAc-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer. Its functional parent is ganglioside GM1. It is also related to or classified as ganglioside derivative.
The molecule <smiles>C1=CC=C(C=C1)OC2=C(C(=C(C=C2)[N+](=O)[O-])N)Cl</smiles> is a primary amino compound that is aniline in which the phenyl group has been substituted at positions 2, 3, and 6 by chlorine, phenoxy, and nitro groups, respectively. A protoporphyrinogen oxidase (PPO) inhibitor, it is used as a herbicide against a broad range of weeds in a wide range of crops. It has a role as a herbicide, an agrochemical, an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and a carotenoid biosynthesis inhibitor. It is a member of monochlorobenzenes, an aromatic ether, a C-nitro compound, a substituted aniline and a primary amino compound.
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCNc1ccc([NH+](O)[O-])c2nonc12</smiles> is A phosphosphingolipid that is sphingosylphosphocholine with the amino nitrogen converted into a 6-{[N-(7-nitrobenzo-2,1,3-oxadiazol-4-yl)amino]}hexananamido group. It has the role of fluorescent probe. It is also related to or classified as phosphosphingolipid.
The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCC[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhas#38. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](CO)COC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 2,3-diacyl-sn-glycerol where oleoyl and arachidonoyl form the 2- and 3-acyl groups respectively. It is a 1-arachidonoyl-2-oleoylglycerol and a 2,3-diacyl-sn-glycerol. It is an enantiomer of a 1-arachidonoyl-2-oleoyl-sn-glycerol.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[NH3+])NC(=O)CCCCC)O</smiles> is an N-acylsphingosine-1-phosphoethanolamine zwitterion in which the N-acyl group is specified as hexanoyl. It is a tautomer of a N-hexanoylsphingosine-1-phosphoethanolamine.
The molecule <smiles>O=C1N(C(C(=O)O)C(OC(=O)CC(OC(=O)CC(CC(=O)OC2OC(C(OC)C(C2OC)OC(=O)CCC(=O)O)CC)C)CCC/C=C\C/C=C\CCCCC)CN(C1C(O[C@@H]3O[C@H](CN)[C@H](C3)O)[C@H]4O[C@@H](N5C(=O)NC(=O)C=C5)C[C@@H]4O)C)C</smiles> is Muraminomicin D. Its functional parent is pentacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O</smiles> is trianion of UDP-N-acetylmuramoyl-L-alanine arising from deprotonation of diphosphate and alanine carboxy groups; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.