mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O</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 It was withdrawn from the market in many countries in 1993 following association with haemorrhage and renal failure.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 a role as a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, a non-steroidal anti-inflammatory drug and an analgesic. It contains a (R)-ketorolac and a (S)-ketorolac. It is a conjugate acid of a ketorolac(1-).
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)OC)NC(=O)C)O)CO)O)O)O</smiles> is an amino trisacharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 3 and 2 have been converted into the corresponding 2-O-methyl-beta-D-galactopyranosyl and alpha-L-fucopyranosyl derivatives, respectively. It is a member of acetamides and an amino trisaccharide.
The molecule <smiles>[S--]</smiles> is A divalent inorganic anion obtained by removal of both protons from hydrogen sulfide. It is also related to or classified as divalent inorganic anion.
The molecule <smiles>C1=CC(=CC=C1[C@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O</smiles> is a natural product found in Rheedia edulis and Garcinia livingstonei. It has a role as a plant metabolite. It is a biflavonoid, a hydroxyflavanone and a hydroxyflavone.
The molecule <smiles>COc1c2occc2c(O)c2ccc(=O)oc12</smiles> is A member of the class of psoralens that is xanthotoxin substituted by a hydroxy group at position 5. It has the role of metabolite. Its functional parent is methoxsalen. It is a conjugate acid of 5-hydroxyxanthotoxin(1-). It is also related to or classified as psoralens.
The molecule <smiles>CN1c2ccccc2Sc2ccc(CC(O)=O)cc12</smiles> is phenothiazine substituted at nitrogen by a methyl group and at C-2 by a carboxymethyl group. It has the role of non-steroidal anti-inflammatory drug. It has the role of drug allergen. Its functional parent is 10H-phenothiazine. It is also related to or classified as phenothiazines.
The molecule <smiles>[H][N+]([H])(CCS([O-])(=O)=O)CC(N)=O</smiles> is 2-[(2-amino-2-oxoethyl)ammonio]ethanesulfonate.  It is also related to or classified as 1,1-diunsubstituted alkanesulfonate . It is also related to or classified as ACES.
The molecule <smiles>[NH3+]C(CO)C(=O)NNCc1ccc(O)c(O)c1O</smiles> is an ammonium ion resulting from the protonation of the primary amino group of benserazide. It is a conjugate acid of benserazide. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)F</smiles> is 1-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[Br-].O([C@H]1C[C@]2([C@@H]3O[C@@H]3[C@](C1)([H])[N+]2(C)C)[H])C(C(C4=CC=CS4)(C=5SC=CC5)O)=O.O</smiles> is A hydrate that is the monohydrate form of tiotropium bromide. Used for maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease. It has the role of bronchodilator agent. It has the role of muscarinic antagonist. It is also related to or classified as hydrate.
The molecule <smiles>NC(=[NH2+])NCCOP([O-])(=O)OC[C@H]([NH3+])C([O-])=O</smiles> is A zwitterionic form of L-lombricine where the carboxy and phosphate groups are anionic and the amino and guanidino groups are cationic; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
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)CCCCCCC/C=C\\C/C=C\\CCCCCO)O</smiles> is an omega-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z)-18-hydroxyoctadecadienoic acid. It is an omega-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (9Z,12Z)-18-hydroxyoctadecadienoyl-CoA(4-).
The molecule <smiles>C1=CC(=CC=C1N)S(=O)(=O)NC(=S)N</smiles> is a substituted aniline that is thiourea in which one of the hydrogens has been replaced by a (p-aminophenyl)sulfonyl group. It has a role as an antibacterial drug and an EC 2.5.1.15 (dihydropteroate synthase) inhibitor. It is a sulfonamide antibiotic, a member of thioureas and a substituted aniline. It derives from a sulfanilamide.
The molecule <smiles>O=C/1N2[C@](OC)(C(=O)N\C1=C/C=3C4=C(C=CC=C4)NC3C(C=C)(C)C)[C@H](O)CC2</smiles> is (+/-)-8-hydroxy-brevianamide R. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C12=C(C=CC3=C1N=C(N3C)NOC(C)=O)N=CC=C2</smiles> is an imidazoquinoline that is 3H-imidazo[4,5-f]quinoline substituted by a methyl group at position 3 and an acetoxyamino group at position 2. The active metabolite of the dietary carcinogen 3-methyl-3H-imidazo[4,5-f]quinolin-2-amine (IQ). It has the role of carcinogenic agent. It has the role of human xenobiotic metabolite. It has the role of rat metabolite. It is also related to or classified as N-acetoxyarylamine . It is also related to or classified as imidazoquinoline.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC</smiles> is N-[(3R,9R,10R)-12-[(2S)-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]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[NH2+]CCOP(=O)([O-])[O-]</smiles> is conjugate base of N-methylethanolamine phosphate having an anionic phosphate group and a protonated amino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a N-methylethanolamine phosphate.
The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H]1O)CO</smiles> is A D-lyxofuranose that has beta- configuration at the anomeric centre. It is also related to or classified as D-lyxofuranose .
The molecule <smiles>CSC1=NC2=CC=CC=C2S1</smiles> is an organic sulfide that is the methyl thioether of 1,3-benzothiazole-2-thiol. It has a role as an aryl hydrocarbon receptor agonist and a xenobiotic metabolite. It is a member of benzothiazoles and a methyl sulfide. It derives from a hydride of a benzothiazole.
The molecule <smiles>Cn1cnc2[nH]c(=O)[nH]c(=O)c12</smiles> is an oxopurine that is xanthine in which the hydrogen attached to the nitrogen at position 7 is replaced by a methyl group. It is an intermediate metabolite in the synthesis of caffeine. It has the role of mouse metabolite. It has the role of plant metabolite. It has the role of human xenobiotic metabolite. Its functional parent is 7H-xanthine. It is also related to or classified as oxopurine, purine alkaloid.
The molecule <smiles>[C@@H]1(O[C@@H]([C@@H](CC1)N)O[C@H]2[C@H](O)[C@H]([C@@H](C[C@@H]2N)N)O[C@H]3OC[C@]([C@@H]([C@H]3O)NC)(C)O)CNC.S(O)(=O)(=O)O</smiles> is micronomicin sulfate. Its functional parent is micronomicin. It is also related to or classified as aminoglycoside sulfate salt.
The molecule <smiles>O=C/1N2[C@](O)(C(=O)N\C1=C/C=3C4=C(C=CC=C4)NC3C(C=C)(C)C)[C@@H]5O[C@@H]5C2</smiles> is (+/-)-7,8-epoxy-brevianamide Q. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>OC(=O)C\C(=C\C=C(\O)C(O)=O)C(O)=O</smiles> is the (2Z,4E)-stereoisomer of 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid. It is a conjugate acid of (2Z,4E)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-). It is also related to or classified as 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid .
The molecule <smiles>C=1(C2=C(C(=CC1C(=O)[O-])Cl)C[C@H](OC2=O)C)O</smiles> is conjugate base of ochratoxin alpha; major species at pH 7.3. It is also related to or classified as organochlorine compound . It is also related to or classified as isocoumarins, isochromanes.
The molecule <smiles>Oc1c(Br)cc(cc1Br)C([O-])=O</smiles> is 3,5-dibromo-4-hydroxybenzoate. Its functional parent is benzoate. Its functional parent is 2,6-dibromophenol. It is also related to or classified as monohydroxybenzoate.
The molecule <smiles>C[C@](O)(CO)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O</smiles> is dianion of 4-CDP-2-C-methyl-D-erythritol arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>O([C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@H]2[C@H](O)[C@@H](O)C(OC2)O</smiles> is A glycosylxylose consisting of alpha-D-glucopyranose and D-xylopyranose residues joined in sequence by a (1->4) glycosidic bond. Its functional parent is alpha-D-glucose. Its functional parent is D-xylopyranose. It is also related to or classified as glycosylxylose.
The molecule <smiles>C[C@@H](CC/C=C(\\C)/C=O)/C=C/O</smiles> is an 8-oxocitronellyl enol in which the chiral centre has S configuration. It is an enantiomer of a (R)-8-oxocitronellyl enol.
The molecule <smiles>[O-]c1c[nH]c2ccccc2c1=O</smiles> is conjugate base of 3-hydroxyquinolin-4(1H)-one arising from deprotonation of the 3-hydroxy group; major species at pH 7.3. It is also related to or classified as organic anion.
The molecule <smiles>CC(C)C1=C(C2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC</smiles> is a member of the class of furanocoumarins that is furo[3,2-g]chromen-7-one, bearing additional isopropyl and methoxy substituents at positions 2 and 3 respectively. It has a role as a plant metabolite. It is a furanocoumarin, an aromatic ether and a lactone.
The molecule <smiles>O=C(N[C@H]([C@H](O)[C@H](O)CCCCCCCCCCCCCC)CO)[C@H](O)CCCCCCCCCCCCCCCCCCCCCCCC</smiles> is (2S, 3S, 4R)-2-[(2'R)-2'-hydroxyhexacosanoylamino]-1, 3, 4-octadecanetriol. It is also related to or classified as N-acylphytosphingosine .
The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC=2C3=C(O[C@@H](CC3=O)C4=CC=C(O)C=C4)C=C(O)C2)C</smiles> is Naringenin 5-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC(=O)NC(CCCNC(N)=O)C(O)=O</smiles> is an N-acetyl-amino acid that is the N(alpha)-acetyl derivative of citrulline. Its functional parent is citrulline. It is also related to or classified as N-acetyl-amino acid, monocarboxylic acid, ureas.
The molecule <smiles>C=1(C2=C(C(=CC1C(=O)O)Cl)C[C@H](OC2=O)C)O</smiles> is A member of the class of isocoumarins that is 1-oxo-3,4-dihydro-2-benzopyran-7-carboxylic acid carrying additional methyl, chloro and hydroxy substituents at positions 3, 5 and 8 respectively. A non-toxic metabolite of the mycotoxin ochratoxin A. It has the role of human xenobiotic metabolite. It has the role of bacterial xenobiotic metabolite. It has the role of marine xenobiotic metabolite. It has the role of human urinary metabolite. It is a conjugate acid of ochratoxin alpha(1-).  It is also related to or classified as phenols . It is also related to or classified as organochlorine compound . It is also related to or classified as benzoic acids, isocoumarins, isochromanes.
The molecule <smiles>COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@@H](CC4=C(C5=C(C=C24)OCO5)O)COC3=O</smiles> is an organic heterotetracyclic compound that is alpha-peltatin in which the phenolic hydroxy group of the 4-hydroxy-3,5-dimethoxyphenyl substitutent had been converted into the corresponding methyl ether. It has a role as an antineoplastic agent and a plant metabolite. It is a furonaphthodioxole, a lignan, a member of phenols, a gamma-lactone and an organic heterotetracyclic compound. It derives from an alpha-peltatin.
The molecule <smiles>NC(CO)(CO)CO</smiles> is A primary amino compound that is tert-butylamine in which one hydrogen attached to each methyl group is replaced by a hydroxy group. A compound widely used as a biological buffer substance in the pH range 7--9; pKa = 8.3 at 20 degreeC; pKa = 7.82 at 37 degreeC. It has the role of buffer. It is also related to or classified as triol, primary amino compound.
The molecule <smiles>CCS(=O)(=O)CCn1c(C)ncc1[N+]([O-])=O</smiles> is 1H-imidazole substituted at C-1 by a (2-ethylsulfonyl)ethyl group, at C-2 by a methyl group and at C-5 by a nitro group.  It is used as an antiprotozoal, antibacterial agent. It has the role of antiamoebic agent. It has the role of antiparasitic agent. It has the role of antiprotozoal drug. It has the role of antibacterial drug. It is also related to or classified as imidazoles.
The molecule <smiles>CCN1CCCC1CNC(=O)c1cc(ccc1OC)S(N)(=O)=O</smiles> is A member of the class of benzamides obtained from formal condensation between the carboxy group of 2-methoxy-5-sulfamoylbenzoic acid and the primary amino group of (1-ethylpyrrolidin-2-yl)methylamine. It has the role of antidepressant. It has the role of antipsychotic agent. It has the role of dopaminergic antagonist. It has the role of antiemetic.  It is also related to or classified as sulfonamide . It is also related to or classified as benzamides, N-alkylpyrrolidine.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O</smiles> is the furanose form of D-tagatose 1,6-bisphosphate. It derives from a D-tagatofuranose. It is a conjugate acid of a D-tagatofuranose 1,6-bisphosphate(4-).
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@@H]2O[C@H]3[C@H]([C@H](OC([C@@H]3NC(=O)C)O)CO)O)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)O</smiles> is an amino tetrasaccharide that is 2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranose in which the hydroxy group at position 2 of the central alpha-D-galactopyranosyl moiety has been glycosylated by an alpha-L-fucopyranosyl group. It is an amino tetrasaccharide and a member of acetamides. It derives from an alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-alpha-D-Galp.
The molecule <smiles>C[C@H](C([O-])=O)[C@@](O)(CC([O-])=O)C([O-])=O</smiles> is trianion arising from deprotonation of all three carboxylic acid groups of (2S,3S)-2-methylcitric acid. It is also related to or classified as tricarboxylic acid trianion.
The molecule <smiles>O=C1N([C@H](C(=O)O[C@H]([C@@H]([C@H](OC(=O)C)[C@H](C=C([C@H]([C@@H](C=C1)C)O)C)C)C)C)CC2=CC=CC=C2)C</smiles> is Torrubiellutin C. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>Cl.NC(CO)C(=O)NNCc1ccc(O)c(O)c1O</smiles> is A hydrochloride that is the monohydrochloride salt of benserazide. An aromatic-L-amino-acid decarboxylase inhibitor (DOPA decarboxylase inhibitor) that does not enter the central nervous system, it is used as an adjunct to levodopa in the treatment of parkinsonism. By preventing the conversion of levodopa to dopamine in the periphery, it causes an increase in the amount of levodopa reaching the central nervous system and so reduces the required dose. Benserazide hydrochloride has no antiparkinson actions when given alone. It has the role of antiparkinson drug. It has the role of dopaminergic agent. It has the role of EC 4.1.1.28 (aromatic-L-amino-acid decarboxylase) inhibitor. It is also related to or classified as hydrochloride.
The molecule <smiles>OC(CCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCCC)O)O)=O</smiles> is A DiHETE that is (5Z,8Z,10E,12E)-icosatetraenoic acid carrying two hydroxy substituents at positions 14 and 15 (the 14R,15S-stereoisomer). It has the role of human xenobiotic metabolite. It is a conjugate acid of 14(R),15(S)-DiHETE(1-). It is also related to or classified as dihydroxyicosatetraenoic acid.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3R,9S,10R)-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]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]1(C[C@@]2([H])NCCc3c2[nH]c2ccccc32)C[C@]2([H])N(CCc3ccccc23)C[C@@H]1CC</smiles> is tubulosan. It is also related to or classified as indole alkaloid fundamental parent, indole alkaloid.
The molecule <smiles>C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)O</smiles> is an anthocyanin cation that is cyanidin(1+) carrying a single beta-D-galactosyl substituent at position 3. It has a role as a plant metabolite and a food component. It is a beta-D-galactoside, an anthocyanin cation and a monosaccharide derivative. It derives from a cyanidin cation. It is a conjugate acid of a cyanidin 3-O-beta-D-galactoside betaine.
The molecule <smiles>COC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O</smiles> is a methyl D-glucopyranuronate in which the carbon bearing the anomeric hydroxy group has beta configuration. It derives from a beta-D-glucuronic acid.
The molecule <smiles>OC(=O)c1ccc(cc1)-n1nc(nc1-c1ccccc1O)-c1ccccc1O</smiles> is A member of the class of triazoles, deferasirox is 1,2,4-triazole substituted by a 4-carboxyphenyl group at position 1 and by 2-hydroxyphenyl groups at positions 3 and 5. An orally active iron chelator, it is used to manage chronic iron overload in patients receiving long-term blood transfusions. It has the role of iron chelator. Its functional parent is 2,2'-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)diphenol.   It is also related to or classified as phenols . It is also related to or classified as benzoic acids, monocarboxylic acid, triazoles.
The molecule <smiles>O=C/1N2[C@@](OC)(C(=O)N\C1=C/C=3C4=C(C=CC=C4)NC3C(C=C)(C)C)[C@H](O)CC2</smiles> is (+/-)-8-epihydroxy-brevianamide R. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O=COCc1ccccc1</smiles> is Benzylformate. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>C=1(C(=C(Cl)C=CC1)C2N(C(=O)C(S2)C)CC3=CN=CC=C3)Cl</smiles> is 2-(2,6-Dichlorophenyl)-5-methyl-3-(3-pyridylmethyl)thiazolidin-4-one. It has the role of anticoronaviral agent. It is also related to or classified as dichlorobenzene .
The molecule <smiles>[O-]C(CCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCCC)O)O)=O</smiles> is A DiHETE(1-) that is the conjugate base of 14(R),15(S)-DiHETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is also related to or classified as dihydroxyicosatetraenoate . It is also related to or classified as long-chain fatty acid anion .
The molecule <smiles>C[N+](C)(C)CC=O</smiles> is a quaternary ammonium ion that is nitrogen substituted by three methyl groups and a 2-oxoethyl group. It is an intermediate in the metabolism of amino acids like glycine, serine and threonine. It has a role as an Escherichia coli metabolite, a plant metabolite, an Aspergillus metabolite, a mouse metabolite and a human metabolite.
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]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[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 the amino hexasaccharide derivative alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-GlcpNAc-(1->4)-D-GlcpNAc in which the anomeric configuration of the reducing-end GlcNAc residue is beta. It is also related to or classified as alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-GlcpNAc-(1->4)-D-GlcpNAc . It is also related to or classified as amino sugar.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as icosanoyl (arachidoyl) and arachidonoyl respectively. It derives from an arachidonic acid and an icosanoic acid.
The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is oleanolic acid 3-O-beta-D-glucosiduronic acid. Its functional parent is oleanolic acid. It is also related to or classified as beta-D-glucosiduronic acid.
The molecule <smiles>O=C(OC)C1=C[C@H]2O[C@H]2[C@@H](C1)O</smiles> is (+)-3,4-Anhydroshikimic acid methyl este. It is also related to or classified as enoate ester .
The molecule <smiles>Oc1c(Br)cc(cc1Br)C#N</smiles> is A dibromobenzene that is 2,6-dibromophenol substituted by a cyano group at position 4. It has the role of herbicide. It has the role of xenobiotic. It has the role of environmental contaminant. Its functional parent is 2,6-dibromophenol. It is a conjugate acid of 3,5-dibromo-4-oxidobenzonitrile(1-).  It is also related to or classified as phenols . It is also related to or classified as dibromobenzene . It is also related to or classified as hydroxynitrile.
The molecule <smiles>Cc1cnc2ccc3n(C)c(N)nc3c2n1</smiles> is an imidazoquinoxaline that is 3H-imidazo[4,5-f]quinoxaline substituted at positions 3 and 8 by methyl groups and at position 2 by an amino group. A mutagenic compound found in cooked beef. It has the role of mutagen. It has the role of genotoxin. It has the role of carcinogenic agent. It has the role of Maillard reaction product. It is also related to or classified as aromatic amine, imidazoquinoxaline.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3</smiles> is N-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Oc1ccc(CC(=O)C([O-])=O)cc1O</smiles> is A 2-oxo monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of 3,4-dihydroxyphenylpyruvic acid. Its functional parent is pyruvate. It is also related to or classified as 2-oxo monocarboxylic acid anion .
The molecule <smiles>CC(=O)N[C@@H](CSCC1=CC=CC=C1)C(O)=O</smiles> is the S-benzyl derivative of N-acetyl-L-cysteine. It has the role of human urinary metabolite. It has the role of rat metabolite. It is a conjugate acid of N-acetyl-S-benzyl-L-cysteine(1-). It is also related to or classified as organic sulfide . It is also related to or classified as S-substituted N-acetyl-L-cysteine .
The molecule <smiles>CCCCCCCCCCCCCC[C@@H](C(=O)O)O</smiles> is the S-enantiomer of 2-hydroxypalmitic acid. It is a 2-hydroxyhexadecanoic acid and a (2S)-2-hydroxy monocarboxylic acid. It is a conjugate acid of a (S)-2-hydroxyhexadecanoate. It is an enantiomer of a (R)-2-hydroxyhexadecanoic acid.
The molecule <smiles>C[C@H](C(O)=O)[C@@](O)(CC(O)=O)C(O)=O</smiles> is the (2S,3S)-diastereomer of 2-methylcitric acid. It is a conjugate acid of (2S,3S)-2-methylcitrate(3-). It is also related to or classified as 2-methylcitric acid .
The molecule <smiles>C(CNCC(=O)[O-])[NH2+]CC(=O)[O-]</smiles> is a dicarboxylic acid anion that is the conjugate base of ethylenediaminediacetic acid. It is a conjugate base of an ethylenediaminediacetic acid.