mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>S(O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)OC[C@H]3O[C@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)CO)[C@H]3O)O[C@@H]([C@@H]1O)CO)(O)(=O)=O</smiles> is [(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-Acetamido-6-[[(2R,3R,4R,5R,6S)-5-acetamido-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>C1CN(CCN1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl</smiles> is a dibenzooxazepine compound having a chloro substituent at the 2-position and a piperazin-1-yl group at the 11-position. It has a role as an antidepressant, an adrenergic uptake inhibitor, a dopaminergic antagonist and a serotonin uptake inhibitor.
The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CN)O)OP(=O)(O)O</smiles> is a 5'-deoxyribonucleotide having uracil as the nucleobase, an amino substituent at the 5'-position and a phosphate group at the 2'-position.
The molecule <smiles>CCCCC[C@@](C)(/C=C/[C@H]1[C@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O)O)O)O</smiles> is prostaglandin F2alpha in which the hydrogen at position 15 is substituted by methyl (S configuration). It is used as an abortifacient agent that is effective in both the first and second trimesters of pregnancy. It has a role as an oxytocic and an abortifacient. It derives from a prostaglandin F2alpha. It is a conjugate acid of a carboprost(1-).
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C)C</smiles> is N-[(4S,7S,8R)-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]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)C(C[NH2+]C(C)(C)C)O)OC(=O)C3=CC=C(C=C3)C.CS(=O)(=O)[O-]</smiles> is the methanesulfonate salt of bitolterol. A beta2-adrenergic receptor agonist, it is used for relief of bronchospasm in conditions such as asthma, chronic bronchitis and emphysema. It has a role as a bronchodilator agent, an anti-asthmatic drug and a beta-adrenergic agonist. It is a methanesulfonate salt, a carboxylic ester, a diester and a secondary alcohol. It contains a bitolterol.
The molecule <smiles>C(CC(=O)[O-])CO</smiles> is a 4-hydroxy monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 4-hydroxybutyric acid. It has a role as an anaesthesia adjuvant and an intravenous anaesthetic. It is a short-chain fatty acid anion, a hydroxy fatty acid anion and a 4-hydroxy monocarboxylic acid anion. It derives from a butyrate. It is a conjugate acid of a 4-hydroxybutyric acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCC(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)O</smiles> is a fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxyicosanoyl-CoA; major species at pH 7.3. It derives from an icosanoyl-CoA(4-). It is a conjugate base of a 2-hydroxyicosanoyl-CoA.
The molecule <smiles>C/C=C\\1/C[NH+]2CC[C@@H]1[C@H](C3=C(CC2)C4=CC=CC=C4N3)C(=O)OC</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of (16R)-deshydroxymethyl-stemmadenine. It is a conjugate acid of a (16R)-deshydroxymethyl-stemmadenine.
The molecule <smiles>CN(C)c1ccc2c(-c3ccc(cc3C([O-])=O)C(O)=O)c3ccc(cc3[o+]c2c1)N(C)C</smiles> is A tetramethylrhodamine compound having a carboxy substituent at the 5-position. It has the role of fluorochrome. It is also related to or classified as xanthenes.
The molecule <smiles>C(CCCCO)CCCNC(=O)C(F)(F)F</smiles> is a trifluoroacetamide resulting from the formal condensation of the amino group of 8-aminooctan-1-ol with trifluoroacetic acid. It is a secondary carboxamide and a trifluoroacetamide.
The molecule <smiles>[C@H](C(C(=O)O)O)(C(=O)O)N</smiles> is a 3-hydroxyaspartic acid that has S configuration at the carbon bearing the amino group. It is a 3-hydroxyaspartic acid, a L-aspartic acid derivative and a non-proteinogenic L-alpha-amino acid. It is an enantiomer of a 3-hydroxy-D-aspartic acid.
The molecule <smiles>CC(=CCC1=C(C=CC(=C1)C(C(=O)[O-])O)O)C</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of 3-dimethylallyl-4-hydroxymandelic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-dimethylallyl-4-hydroxymandelic acid.
The molecule <smiles>S1[C@@]23N(C(=O)[C@]4(SC)C[C@@H]5[C@H](N4C2=O)[C@@H](O)CC[C@@H]5O)[C@@H]6[C@@H](O)C=C[C@H]1[C@]6(O)C3</smiles> is Amphiepicoccin J. 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](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> is N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=NC=CN=C4</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyrazinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COP(=O)([O-])[O-])O)C)O)F)C.[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of betamethasone phosphate. It is an organic sodium salt and a tertiary alpha-hydroxy ketone. It contains a betamethasone phosphate(2-).
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1-stearoyl-2-oleoyl-sn-glycerol; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a CDP-1-stearoyl-2-oleoyl-sn-glycerol.
The molecule <smiles>CC/C=C/C(=O)O</smiles> is a pentenoic acid having the double bond at position 2. It is a pentenoic acid and an alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>C[C@@H]1CC[C@H]2[C@]13CC[C@@]4([C@H](C3)[C@@H]([C@]2(O4)C)NCCCCN(C)CCCN(C)C)C</smiles> is a bridged compound with a trimethylspermidine side chain. It is isolated from Chaetosphaeronema hispidulum (Cda) Moesz NR 7127 and has been shown to exhibit inhibitory activity against phosphatidylinositol-specific phospholipase C (PLC). It has a role as a metabolite and an EC 3.1.4.11 (phosphoinositide phospholipase C) inhibitor. It is a bridged compound, a tertiary amino compound and a cyclic ether.
The molecule <smiles>[C@@H]1(OCC[C@@H](CCC[C@H](C)CCC[C@@H](CCCC(C)CCC(CCC[C@H](CCC[C@H](CCC[C@H](CCOC[C@H](OCC[C@@H](CCC[C@H](C)CCC[C@@H](CCCC(C)CCC(CCC[C@H](CCC[C@H](CCC[C@H](CCOC1)C)C)C)C)C)C)CO)C)C)C)C)C)C)CO</smiles> is glycerol dibiphytanyl glycerol tetraether. Its functional parent is 2,3-di-O-phytanyl-sn-glycerol. It is also related to or classified as ether lipid.
The molecule <smiles>C[C@]12CCC(=O)C([C@@H]1CC=C3[C@@H]2CC[C@@]4([C@@]3(CC[C@H]4C(CC(=O)[C@H]5C(O5)(C)C)C(=O)OC)C)C)(C)C</smiles> is a tetracyclic triterpenoid isolated from Dysoxylum lenticellatum. It has a role as a plant metabolite. It is an epoxide, a cyclic terpene ketone, a tetracyclic triterpenoid and a methyl ester.
The molecule <smiles>O1C(C1CC2=C(O)C=C(OC)C=C2O)(C)C</smiles> is 2-[(3,3-dimethyloxiran-2-yl)methyl]-5-methoxybenzene-1,3-diol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=NC=C4</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)[O-])C)C</smiles> is a steroid sulfate oxoanion obtained by deprotonation of the sulfo group of cholesterol sulfate; major species at pH 7.3. It is a conjugate base of a cholesterol sulfate.
The molecule <smiles>CC/C=C\\CC(/C=C/C=C\\CCCCCCCC(=O)[O-])OO</smiles> is a hydroperoxyoctadecatrienoate that is the conjugate base of (9Z,11E,15Z)-13-hydroperoxyoctadecatrienoic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3. It is a conjugate base of a (9Z,11E,15Z)-13-hydroperoxyoctadecatrienoic acid.
The molecule <smiles>CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC</smiles> is a carbamate ester that is methyl 1H-benzimidazol-2-ylcarbamate substituted by a propylsulfanyl group at position 5. It is commonly used in the treatment of parasitic worm infestations. It has a role as a tubulin modulator, a microtubule-destabilising agent and an anthelminthic drug. It is a carbamate ester, a benzimidazolylcarbamate fungicide, an aryl sulfide and a member of benzimidazoles.
The molecule <smiles>CN(C)CCC=C1c2ccccc2C=Cc2ccccc12</smiles> is 5-Methylidene-5H-dibenzo[a,d]cycloheptene in which one of the hydrogens of the methylidene group is substituted by a 2-(dimethylamino)ethyl group. A centrally acting skeletal muscle relaxant, it is used as its hydrochloride salt in the symptomatic treatment of painful muscle spasm. It has the role of antidepressant. It has the role of tranquilizing drug. It has the role of muscle relaxant. It is also related to or classified as carbotricyclic compound.
The molecule <smiles>O=C1C(=C(/C=C/C)C[C@]12OC(=O)[C@@H](C2)O)/C=C/C</smiles> is Chaetospirolactone. It is also related to or classified as ketone . It is also related to or classified as carboxylic ester .
The molecule <smiles>OCc1cccc(O)c1</smiles> is A hydroxybenzyl alcohol that is phenol substituted at position C-3 by a hydroxymethyl group. It has the role of metabolite.  It is also related to or classified as phenols . It is also related to or classified as hydroxybenzyl alcohol.
The molecule <smiles>C[C@]12CCC3=C(C1=CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C</smiles> is a phytoecdysteroid that consists of 5beta-cholesta-8,14-dien-6-one bearing five hydroxy substituents at positions 2, 3, 20, 22 and 25. It is a 2beta-hydroxy steroid, a 3beta-hydroxy steroid, a 20-hydroxy steroid, a 22-hydroxy steroid, a 26-hydroxy steroid, a 6-oxo steroid and a phytoecdysteroid.
The molecule <smiles>CN1CCN(CC1)C(c1ccccc1)c1ccccc1</smiles> is an N-alkylpiperazine in which one nitrogen of the piperazine ring is substituted by a methyl group, while the other is substituted by a diphenylmethyl group. It has the role of central nervous system depressant. It has the role of local anaesthetic. It has the role of H1-receptor antagonist. It has the role of cholinergic antagonist. It has the role of antiemetic. It is also related to or classified as N-alkylpiperazine.
The molecule <smiles>CNC(=NC)NCCC[C@@H](C(=O)O)N</smiles> is a L-arginine derivative having two methyl groups at the N(omega)- and N'(omega)-positions It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of guanidines, a non-proteinogenic L-alpha-amino acid, a L-arginine derivative and a dimethylarginine. It is a tautomer of a N(omega),N'(omega)-dimethyl-L-arginine zwitterion.
The molecule <smiles>CCCCC/C=C/[C@@H](C)CCOS(=O)(=O)O</smiles> is a sulfuric ester obtained by the formal condensation of (3S,4E)-3-methyldec-4-en-1-ol with sulfuric acid. It has a role as a Daphnia pulex metabolite and a kairomone. It is an organic sulfate and a sulfuric ester. It is a conjugate acid of a (3S,4E)-3-methyldec-4-en-1-yl sulfate.
The molecule <smiles>C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> is N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is A hydroxypiperidine that is deoxynojirimycin in which the amino hydrogen is replaced by a butyl group. It has the role of EC 2.4.1.80 (ceramide glucosyltransferase) inhibitor. It has the role of anti-HIV agent. Its functional parent is duvoglustat. It is also related to or classified as piperidines, tertiary amino compound.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=C4F</smiles> is N-[(5S,6R,9S)-8-[(2-fluorophenyl)-oxomethyl]-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-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=C(C(=C1)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl</smiles> is a member of the class of imidazoles that carries a 2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl group at position 1. It is a dichlorobenzene, an ether and a member of imidazoles.
The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\CC/C=C\\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 42:2 in which the acyl groups specified at positions 1 and 2 are hexadecanoyl and (5Z,9Z)-hexacosadienoyl respectively. It derives from a hexadecanoic acid and a (5Z,9Z)-5,9-hexacosadienoic acid.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](CO)O)O)CO)O)CO)O)O)O</smiles> is a glycoside consisting of D-glucitol having a alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl group attached at the 4-position. It is a glycoside and a pentasaccharide derivative. It derives from a D-glucitol.
The molecule <smiles>C(/C=C/C1=CC(=C(C=C1)O)O)(/C=C(\C([O-])=O)/O)=O</smiles> is (E)-caffeoylpyruvate. It is also related to or classified as catechols . It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>OC(C1=CC(OC)=C(O)C=C1)CC(=O)C</smiles> is 4-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butan-2-one. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(2-fluorophenyl)-3-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-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>C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)NC(=O)C2CC(=O)O</smiles> is a member of the class of oxindoles that is 7-hydroxy-2-oxindole-3-acetic acid in which the phenolic hydrogen has been replaced by a beta-D-glucosyl residue. It has a role as an Arabidopsis thaliana metabolite. It is a beta-D-glucoside, a member of oxindoles and a monosaccharide derivative. It derives from a 2-oxindole-3-acetic acid.
The molecule <smiles>CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O</smiles> is an L-valine derivative that is L-valinamide in which alpha-amino group has been acylated by a [(2-isopropyl-1,3-thiazol-4-yl)methyl]methylcarbamoyl group and in which a hydrogen of the carboxamide amino group has been replaced by a (2R,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl group. A CYP3A inhibitor and antiretroviral drug from the protease inhibitor class used to treat HIV infection and AIDS, it is often used as a fixed-dose combination with another protease inhibitor, lopinavir. Also used in combination with dasabuvir sodium hydrate, ombitasvir and paritaprevir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has a role as an antiviral drug, a HIV protease inhibitor, an environmental contaminant and a xenobiotic. It is a member of 1,3-thiazoles, a L-valine derivative, a carbamate ester, a member of ureas and a carboxamide.
The molecule <smiles>[Cl-].[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)[NH+]2C</smiles> is the hydrochloride salt of cocaine. It is a local anesthetic and vasoconstrictor and is clinically used for that purpose, particularly in the eye, ear, nose, and throat. It also has powerful central nervous system effects similar to the amphetamines and is a drug of abuse. It has the role of central nervous system stimulant. It has the role of local anaesthetic. It is also related to or classified as hydrochloride.
The molecule <smiles>O1[C@@H](OC2=CC=3OC[C@@H](CC3C=C2)C4=CC=C(O)C=C4)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O</smiles> is Equol 7-O-glucuronide. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C\\4/CC=CC=CO4)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-oxepin-2(3H)-ylideneacetic acid. It is a conjugate acid of a 2-oxepin-2(3H)-ylideneacetyl-CoA(4-).
The molecule <smiles>C([C@@H]([C@H](CO)O)O)C(=O)C(=O)O</smiles> is a ketoaldonic acid that is the 2-dehydro-3-deoxy derivative of L-galactonic acid. It is a hexonic acid and a ketoaldonic acid. It is a conjugate acid of a 2-keto-3-deoxy-L-galactonate. It is an enantiomer of a 2-dehydro-3-deoxy-D-galactonic acid.
The molecule <smiles>[NH3+]C(CO)(CO)CO.[O-]C(=O)C1CCn2c1ccc2C(=O)c1ccccc1</smiles> is an organoammonium salt resulting from the mixture of equimolar amounts of ketorolac and tromethamine (tris). It has potent non-sedating analgesic and moderate anti-inflammatory effects. It is used in the short-term management of post-operative pain, and in eye drops to relieve the ocular itching associated with seasonal allergic conjunctivitis. It has the role of analgesic. It has the role of cyclooxygenase 2 inhibitor. It has the role of cyclooxygenase 1 inhibitor. It is also related to or classified as organoammonium salt.
The molecule <smiles>C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@@H](C3(C)C)O)OC(=O)/C=C/C6=CC(=C(C=C6)O)O)C</smiles> is a pentacyclic triterpenoid that is the 2-O-caffeoyl derivative of maslinic acid. It is isolated from the branch barks of Hippophae rhamnoides and acts as a radical scavenger. It has a role as a metabolite and a radical scavenger. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid, a cinnamate ester and a member of catechols. It derives from a maslinic acid and a trans-caffeic acid. It derives from a hydride of an oleanane.
The molecule <smiles>C1=C(NC=N1)C[C@@H](C(=O)[O-])[NH3+]</smiles> is zwitterionic form of L-histidine having an anionic carboxy group and a protonated alpha-amino group. It is an amino acid zwitterion and a polar amino acid zwitterion. It is a tautomer of a L-histidine.
The molecule <smiles>CC(C)(COP([O-])([O-])=O)[C@@H](O)C([O-])=O</smiles> is trianion of (R)-5-phosphopantoic acid arising from deprotonation of the carboxy and phosphate OH groups; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion, organophosphate oxoanion.
The molecule <smiles>C1=CC(=C(C(=C1)Cl)C2=NC3=C(C=C2)C=C(C=C3)CC(C(=O)O)NC(=O)C4=C(C=CC=C4Cl)Cl)Cl</smiles> is an alanine derivative that is alanine substituted by a 2,6-dichlorobenzoyl group at the N and a 2-(2,6-dichlorophenyl)-6-quinolyl group at position 3. It is a member of quinolines, a dichlorobenzene and a N-acyl-amino acid. It contains a 2,6-dichlorobenzoyl group.
The molecule <smiles>C1=CC(=CC=C1N=O)S(=O)(=O)N</smiles> is a sulfonamide that is benzenesulfonamide bearing a nitroso substituent at position 4. It has a role as a hapten and an allergen. It is a nitroso compound and a sulfonamide.
The molecule <smiles>CC(C)(COP(O)(O)=O)[C@@H](O)C(O)=O</smiles> is A carboxyalkyl phosphate that is the 4-phosphate derivative of (R)-pantoic acid. Its functional parent is (R)-pantoic acid. It is a conjugate acid of (R)-4-phosphonatopantoate(3-). It is also related to or classified as carboxyalkyl phosphate.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O</smiles> is a 2-oxo monocarboxylic acid that is pyruvic acid substituted by a 1H-indol-3-yl group at position 3. It has been found in Lycopersicon esculentum It has a role as a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a 2-oxo monocarboxylic acid and an indol-3-yl carboxylic acid. It derives from a pyruvic acid. It is a conjugate acid of a 3-(indol-3-yl)pyruvate.
The molecule <smiles>CC1=CC(=C2C(=C1C3=C(C(=C(C=C3O)OC)C(=O)C)O)C(=O)C4=C(C2=O)C(=CC=C4)O)O</smiles> is an anthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 4 and 6, a methyl group at position 2 and a 3-acetyl-2,6-dihydroxy-4-methoxyphenyl group at position 1. It exhibits antioxidant, cytotoxic and antiplasmodial activities. It has a role as a metabolite, an antiplasmodial drug, a leukotriene antagonist, an antioxidant and an antineoplastic agent. It is a polyphenol, a methyl ketone, a member of methoxybenzenes, an aromatic ketone, a member of resorcinols and a dihydroxyanthraquinone.
The molecule <smiles>CN[C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O)O[C@H]2[C@@H]3[C@H]([C@H]([C@H](O2)CO)O)O[C@@]4(O3)[C@@H]([C@H]([C@H]([C@H](O4)C(CO)N)O)O)O)O)N</smiles> is an ortho ester and a hygromycin. It has a role as an anthelminthic drug. It is a conjugate base of a hygromycin B(3+).
The molecule <smiles>[H]C(=O)c1c(C=C)c2\C=C3/N=C(C=c4c(C)c5C(=O)[C@H](C(=O)OC)C6=c5n4[Mg]n2c1\C=C1/N=C6[C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]1C)C(CC)=C/3C</smiles> is chlorophyll f. It is also related to or classified as methyl ester . It is also related to or classified as chlorophyll .
The molecule <smiles>C1=C(C(=O)NC(=C1Cl)Cl)Cl</smiles> is a hydroxypyridine that is pyridin-2-ol substituted by chloro groups at positions 3,5 and 6. It is a metabolite of the agrochemical chlorpyrifos. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is a chloropyridine and a hydroxypyridine. It is a tautomer of a 3,5,6-trichloropyridine-2-one.
The molecule <smiles>N12C(C(C(=O)O)CC1)=CC=C2C(=O)C3=CC=CC=C3</smiles> is A racemate comprising equimolar amounts of (R)-(+)- and (S)-(-)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid. While only the (S)-(-) enantiomer is a COX1 and COX2 inhibitor, the (R)-(+) enantiomer exhibits potent analgesic activity. A non-steroidal anti-inflammatory drug, ketorolac is mainly used (generally as the tromethamine salt) for its potent analgesic properties in the short-term management of post-operative pain, and in eye drops to relieve the ocular itching associated with seasonal allergic conjunctivitis. It was withdrawn from the market in many countries in 1993 following association with haemorrhage and renal failure. It has the role of non-steroidal anti-inflammatory drug. It has the role of analgesic. It has the role of cyclooxygenase 2 inhibitor. It has the role of cyclooxygenase 1 inhibitor. It is a conjugate acid of ketorolac(1-). It is also related to or classified as racemate.