mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C([N+]=1C(=C(SC1)CCO)C)C=2C(=NC(C)=NC2)N.[Cl-].Cl</smiles> is A hydrochloride obtained by combining thiamine chloride with one molar equivalent of hydrochloric acid. It has the role of insect repellent. It is also related to or classified as vitamin B1, hydrochloride.
The molecule <smiles>C=CC1=CC=CC=C1</smiles> is a vinylarene that is benzene carrying a vinyl group. It has been isolated from the benzoin resin produced by Styrax species. It has a role as a mutagen, a plant metabolite and a mouse metabolite. It is a vinylarene, an acyclic olefin, a volatile organic compound and a member of styrenes.
The molecule <smiles>O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O</smiles> is an inositol having myo- configuration substituted at position 1 by a phosphate group. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. Its functional parent is myo-inositol. It is a conjugate acid of 1D-myo-inositol 1-phosphate(2-). It is also related to or classified as myo-inositol monophosphate.
The molecule <smiles>CC1=C(C2=C(C=C1)[C@@](C3=CC(=C(C(=C3C2=O)C)C(=O)O)O)(C)OO[C@@]4(C5=C(C(=C(C=C5)C)O)C(=O)C6=C(C(=C(C=C64)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)O)C(=O)O)C)C)O</smiles> is a disaccharide derivative that is adxanthromycin A in which the galactosyl moiety has an additional alpha-D-galactosyl residue attached at position 4. It is isolated from the fermentation broth of Streptomyces. It has a role as a metabolite and an antimicrobial agent. It is an organic peroxide, a member of anthracenes, a dicarboxylic acid, a member of phenols, a glycoside and a disaccharide derivative.
The molecule <smiles>O.CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]([C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC)[C@H](C[C@H]2C)OC</smiles> is A hydrate that is the monohydrate form of tacrolimus. It has the role of immunosuppressive agent. It is also related to or classified as hydrate.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)(O)OC[C@@H](C(=O)O)N</smiles> is a 2-acyl-sn-glycero-3-phosphoserine in which the 2-acyl group is specified as arachidonoyl. It derives from an arachidonic acid. It is a conjugate acid of a 2-arachidonoyl-sn-glycero-3-phospho-L-serine(1-).
The molecule <smiles>[K+].[K+].[K+].[K+].[K+].[O-]C(=O)CN(CC([O-])=O)c1ccccc1OCCOc1cc2cc(oc2cc1N(CC([O-])=O)CC([O-])=O)C1=NCC(O1)C([O-])=O</smiles> is fura-2 dye. It has the role of fluorochrome. It is also related to or classified as 1,3-oxazoles, organic potassium salt.
The molecule <smiles>CC(=CCC1=C(C=CC(=C1)[C@@H]2[C@H](C(=O)C3=C(C(=C(C(=C3O2)CC=C(C)C)O)CC=C(C)C)O)O)O)C</smiles> is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 3, 5, 7 and 4' and prenyl groups at positions 6, 8 and 3'. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a metabolite and a melanin synthesis inhibitor. It is a member of dihydroflavonols, a tetrahydroxyflavanone, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCCC</smiles> is A phosphatidylglycerol in which the phosphatidyl acyl groups are both stearoyl. It is also related to or classified as phosphatidylglycerol .
The molecule <smiles>[121Sb]</smiles> is the stable isotope of antimony with relative atomic mass 120.903818, 57.2 atom percent natural abundance and nuclear spin 5/2. It is an antimony(0) and an antimony atom.
The molecule <smiles>N1(C(C(=O)C=2C1=CC=C(F)C2)=O)CC=3SC=4C=CC=CC4C3</smiles> is 1-Benzo[b]thiophen-2-ylmethyl-5-fluoro-1H-indole-2,3-dione. It has the role of anticoronaviral agent. It is also related to or classified as indoles.
The molecule <smiles>CCCCC1=CC=C(S1)N2C(=O)C3=C(N2)C4=CC=CC=C4N=C3</smiles> is a pyrazoloquinoline that is 2,5-dihydropyrazolo[4,3-c]quinolin-3-one which is substituted at position 2 by a 5-butyl-2-thienyl group. It is a pyrazoloquinoline and a member of thiophenes.
The molecule <smiles>O=c1c2ccccc2[nH]c2ccccc12</smiles> is A member of the class of  acridines that is 9,10-dihydroacridine substituted by an oxo group at position 9. It is also related to or classified as acridines, cyclic ketone.
The molecule <smiles>[Na+].[Na+].[Na+].Oc1cc(c2ccc3c(cc(c4ccc1c2c34)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is pyranine. It has the role of fluorochrome. It is also related to or classified as organic sodium salt.
The molecule <smiles>CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)CC5=CC=CC=C5</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2S)-2-({[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)carbamoyl}amino)-4-(morpholin-4-yl)butanoic acid with the amino group of 1,3-thiazol-5-ylmethyl [(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]carbamate. Acts as a pharmacoenhancer in treatment of HIV-1 by inhibiting P450 enzymes that metabolise other medications.. It has a role as a P450 inhibitor. It is a member of 1,3-thiazoles, a member of morpholines, a member of ureas, a carbamate ester and a monocarboxylic acid amide.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A dimeric branched amino tetrasaccharide consisting of 6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosamine, having a further 6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl moiety attached at the 6-position of the galactosamine. It is a conjugate acid of 6-O-sulfonato-beta-D-glucosyl-(1->3)-[6-O-sulfonato-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->6)]-N-acetyl-beta-D-galactosamine(2-). It is also related to or classified as oligosaccharide sulfate, amino tetrasaccharide.
The molecule <smiles>C[C@H]1C=CC2=CCC[C@@H]([C@@H]2[C@H]1CC[C@@H]3C[C@H](CC(=O)O3)O)O</smiles> is a carbobicyclic compound that is ML-236C substituted by a hydroxy group at position 8S. It is a fungal metabolite isolated from Penicillium citrinum and exhibits anticholesteremic activity. It has a role as a fungal metabolite, an EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor, an antilipemic drug, an antiatherosclerotic agent, an anticholesteremic drug and an antimicrobial agent. It is a carbobicyclic compound, a member of 2-pyranones, a member of hexahydronaphthalenes, a secondary alcohol and a polyketide. It derives from a ML-236C.
The molecule <smiles>S(C=1N(C=2C(N1)=CC=3OCCOC3C2)C(=O)C4=CC=C(OC)C=C4)C</smiles> is (4-Methoxyphenyl)-(2-methylsulfanyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methanone. It has the role of anticoronaviral agent. It is also related to or classified as benzodioxine.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)COS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)OS(=O)(=O)O)O)O)O)O</smiles> is an amino trisaccharide that consists of 6-sulfated N-acetyl-D-glucosamine having an alpha-L-fucosyl residue attached at position 3 and a 3-sulfated beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an amino trisaccharide and an oligosaccharide sulfate.
The molecule <smiles>COc1cc(cc(OC)c1O)\C=C\C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A glucosyl hydroxycinnamic acid that is the cinnamate ester obtained by the formal condensation of the carboxy group of trans-sinapic acid with the anomeric hydroxy group of beta-D-glucose. It has the role of plant metabolite. Its functional parent is trans-sinapic acid. Its functional parent is beta-D-glucose. It is also related to or classified as glucosyl hydroxycinnamic acid, cinnamate ester, dimethoxybenzene, monosaccharide derivative.
The molecule <smiles>C(=O)(N)N.[NH4+].[NH4+].[O-]S(=O)(=O)[O-]</smiles> is a mixture obtained by combining ammonium sulfate and urea. It has a role as a fertilizer. It contains an ammonium sulfate and a urea.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A doubly-charged organosulfate oxoanion arising from deprotonation of the sulfate OH groups of 6-O-sulfo-beta-D-glucosyl-(1->3)-[6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->6)]-N-acetyl-beta-D-galactosamine. It is also related to or classified as organosulfate oxoanion .
The molecule <smiles>C(C(=O)C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O</smiles> is the tricarboxylate anion of 2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid; major species at pH 7.3. It is a conjugate base of a 2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])[O-]</smiles> is a 1-acyl-2-octadecanoyl-sn-glycero-3-phosphate(2-) in which the 1-acyl group is specified as hexadecanoyl (palmitoyl); major species at pH 7.3. It is a conjugate base of a 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphate.
The molecule <smiles>OC(C(O)=O)C(=O)CCC(O)=O</smiles> is an oxo dicarboxylic acid comprising adipic acid having the oxo group at the 3-position as well as a hydroxy substituent at the 2-position. Its functional parent is adipic acid. It is a conjugate acid of 2-hydroxy-3-oxoadipate(2-).  It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as dicarboxylic fatty acid, oxo dicarboxylic acid.
The molecule <smiles>C1=CC=C(C(=C1)C[C@@H](C(=O)O)N)F</smiles> is a 2-fluorophenylalanine that has L-configuration. It is a 2-fluorophenylalanine and a L-phenylalanine derivative. It is an enantiomer of a 2-fluoro-D-phenylalanine.
The molecule <smiles>[Na+].[Na+].CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an organic sodium salt comprising the disodium salt of 6-O-sulfo-beta-D-glucosyl-(1->3)-[6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->6)]-N-acetyl-beta-D-galactosamine. It is also related to or classified as organic sodium salt.
The molecule <smiles>CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)NC(=O)[C@@H](C2=CC=C(C=C2)O)N)C(=O)[O-])C</smiles> is a thiazolidinemonocarboxylate anion resulting from proton loss from the carboxy group located on the beta-lactam ring of amoxicilloic acid. It is a conjugate base of an amoxicilloic acid.
The molecule <smiles>[C@H]1(C(=O)N([C@H](C(=O)N[C@@H](C(C)C)C(=O)N([C@H](C(N[C@H](C(N[C@@H](C(N(C)[C@H](C(=O)N([C@H](C(N([C@@H](C(C)C)C(N(C)[C@](C(N[C@H](C(N1C)=O)CC)=O)([C@@H]([C@H](C)C/C=C/C)O)[H])=O)C)=O)CC(C)C)C)CC(C)C)=O)C)=O)C)=O)CC(C)C)C)C(C)C)CC)C</smiles> is Alisporivir. It has the role of anticoronaviral agent. It is also related to or classified as homodetic cyclic peptide.
The molecule <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C(OC)=C4)CO</smiles> is syringetin 3-glucoside. It is also related to or classified as beta-D-glucoside .   It is also related to or classified as glycosyloxyflavone . It is also related to or classified as dimethoxyflavone, trihydroxyflavone, monosaccharide derivative.
The molecule <smiles>C[C@H]1CCC[C@]2([C@@]13[C@@H](O3)[C@H]4[C@@H](C2)OC(=O)C4=C)C</smiles> is a sesquiterpene lactone that is the 5alpha-epoxy derivative of alantolactone. Isolated from the root extracts of Inula helenium, it exhibits antimycobacterial activity. It has a role as a metabolite and an antimycobacterial drug. It is a naphthofuran, a sesquiterpene lactone and an epoxide. It derives from an alantolactone.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A branched amino trisaccharide consisting of N-acetyl-beta-D-galactosamine having 6-O-sulfo-beta-D-glucopyranosyl and N-acetyl-beta-D-galactosaminyl residues attached at the 3- and 6-positions respectively. It is a conjugate acid of N-acetyl-beta-D-galactosaminyl-(1->6)-[6-O-sulfonato-beta-D-glucosyl-(1->3)]-N-acetyl-beta-D-galactosamine. It is also related to or classified as oligosaccharide sulfate, amino trisaccharide.
The molecule <smiles>CC1=C(N2C=CC=CC2=C1OC)C(=O)C3=CC(=C(C=C3)N)C(=O)[O-].[Na+]</smiles> is an organic sodium salt having 2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoate as the counterion. It has a role as an antineoplastic agent and a fibroblast growth factor receptor antagonist. It contains a 2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoate.
The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]([C@H]([C@H]([C@@H](C(=O)[O-])O)O)O)C(=O)[O-])O</smiles> is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of 2-(E)-O-feruloyl-D-galactaric acid. It is a carbohydrate acid derivative anion and a dicarboxylic acid dianion. It is a conjugate base of a 2-(E)-O-feruloyl-D-galactaric acid.
The molecule <smiles>CC(C)C=C</smiles> is an alkene that is but-1-ene carrying a methyl substituent at position 3. It is also related to or classified as alkene .
The molecule <smiles>CC/C(=C/[C@H](C)C/C=C/C(=C/[C@@H](C)C(=O)[C@@H](C)[C@@H]([C@@H](C)C/C(=C/C(=O)O)/C)O)/C)/C=C/[C@H]1[C@H](C=CC(=O)O1)C</smiles> is a leptomycin having a (2E,10E,12E,16Z,18E)-double bond configuration as well as an ethyl substituent at position 17. It has a role as an antifungal agent and a bacterial metabolite. It is a leptomycin and a hydroxy polyunsaturated fatty acid. It derives from a tetracosanoic acid.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an organosulfate oxoanion that is the conjugate base of N-acetyl-beta-D-galactosaminyl-(1->6)-[6-O-sulfo-beta-D-glucosyl-(1->3)]-N-acetyl-beta-D-galactosamine, arising from deprotonation of the sulfate OH group. It is also related to or classified as organosulfate oxoanion .
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](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)O[C@H]6[C@H]([C@H](O[C@H]([C@@H]6O)O[C@@H]7[C@H](OC([C@@H]([C@H]7O)O)O)CO)CO)O)CO)O)O[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)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)O)NC(=O)C)O)CO)CO)O)O)O)O)O</smiles> is a branched ten-membered glucosamine oligosaccharide consisting of two fucose, three glucosamine, one glucose (at the reducing end) and four galactose units, linked as shown.
The molecule <smiles>O[C@H]1[C@H](O)[C@@H](O)[C@H]2OP(O)(=O)O[C@H]2[C@@H]1O</smiles> is A  myo-inositol cyclic phosphate that is the 1,2-cyclic phosphate derivative of 1D-myo-inositol. It has the role of epitope. Its functional parent is myo-inositol. It is a conjugate acid of 1D-myo-inositol 1,2-cyclic phosphate(1-). It is also related to or classified as myo-inositol cyclic phosphate.
The molecule <smiles>C[C@H]1[C@@H]2[C@H](N(CN2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C[C@@H]([C@@H]([C@@H](CO[C@@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)[O-])O)O)O)O)O)C</smiles> is trianion of 5,10-methylenetetrahydromethanopterin arising from deprotonation of phosphate and carboxy groups; major species at pH 7.3. It is an organophosphate oxoanion and a dicarboxylic acid dianion. It is a conjugate base of a 5,10-methylenetetrahydromethanopterin.
The molecule <smiles>C(C(=O)[O-])N</smiles> is an alpha-amino-acid anion that is the conjugate base of glycine, arising from deprotonation of the carboxy group. It has a role as a fundamental metabolite. It is a conjugate base of a glycine.
The molecule <smiles>[Na+].CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an organic sodium salt comprising the monosodium salt of N-acetyl-beta-D-galactosaminyl-(1->6)-[6-O-sulfo-beta-D-glucosyl-(1->3)]-N-acetyl-beta-D-galactosamine. It is also related to or classified as organic sodium salt.
The molecule <smiles>C(C[NH+](CCO)CCO)O</smiles> is an organic cation obtained by protonation of the tertiary amino group of triethanolamine. It has the role of buffer. It is a conjugate acid of triethanolamine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CC(C)(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)O</smiles> is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxyisovaleric acid. It has a role as a mouse metabolite. It is a 3-hydroxy fatty acyl-CoA, a hydroxybutanoyl-CoA and a methylbutanoyl-CoA. It derives from a butyryl-CoA and a 3-hydroxyisovaleric acid. It is a conjugate acid of a 3-hydroxyisovaleryl-CoA(4-).
The molecule <smiles>CSCCC[C@@H](C(=O)[O-])NO</smiles> is an N-hydroxy-alpha-amino-acid anion obtained by deprotonation of the carboxy group of any N-hydroxy-L-polyhomomethionine; major species at pH 7.3. It is a conjugate base of a N-hydroxy-L-polyhomomethionine.
The molecule <smiles>C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O</smiles> is the (-)-enantiomer of quinic acid. It is a conjugate acid of a (-)-quinate. It is an enantiomer of a (+)-quinic acid.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an amino disaccharide consisting of N-acetyl-beta-D-galactosamine having a 6-O-sulfo-beta-D-glucosyl residue attached at the 3-position. It is a conjugate acid of 2-acetamido-2-deoxy-3-O-(6-O-sulfonato-beta-D-glucosyl)-beta-D-galactose. It is also related to or classified as amino disaccharide, oligosaccharide sulfate.
The molecule <smiles>C1=CC=C(C=C1)CSCC2=NS(=O)(=O)C3=CC(=C(C=C3N2)Cl)S(=O)(=O)N</smiles> is 7-Sulfamoyl-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position 6 is substituted by chlorine and that at position 3 is substituted by a benzylsulfanylmethyl group. A diuretic, it is used to treat hypertension and edema. It has a role as a diuretic and an antihypertensive agent. It is a benzothiadiazine and a sulfonamide.
The molecule <smiles>CCC[C@@H](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)O</smiles> is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxyhexanoyl-CoA. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a (S)-3-hydroxyhexanoic acid and a coenzyme A. It is a conjugate acid of a (S)-3-hydroxyhexanoyl-CoA(4-).
The molecule <smiles>[H]C(=O)CCCC(=O)O[C@H](COC(=O)CCCCC)COP(O)(=O)OCC[N+](C)(C)C</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine having caproyl and 5-oxovaleryl groups at the 1- and 2-positions respectively. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine(1+) .
The molecule <smiles>Oc1cc(c2ccc3c(cc(c4ccc1c2c34)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is A pyrene compound having a hydroxy substituent at the 8-position and sulfonate groups in the 1-, 3- and 6-positions. It has the role of fluorochrome. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>CCCCCCC(C(=O)[O-])N</smiles> is an alpha-amino-acid anion that is the conjugate base of 2-aminooctanoic acid, arising from deprotonation of the carboxy group. It is a conjugate base of a 2-aminooctanoic acid.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an organosulfate oxoanion that is the conjugate base of 2-acetamido-2-deoxy-3-O-(6-O-sulfo-beta-D-glucosyl)-beta-D-galactose, arising from deprotonation of the sulfate OH group. It is also related to or classified as organosulfate oxoanion .
The molecule <smiles>CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-]</smiles> is a sulfonamide that is benzenesulfonamide substituted at positions 3 and 5 by nitro groups and at position 4 by a dipropylamino group. It has a role as a herbicide, an agrochemical and an antimitotic. It is a sulfonamide, a C-nitro compound, an aromatic amine and a tertiary amino compound.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C(/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is a HETE that is arachidonic acid carrying a hydroxy substituent at position 10. It has a role as a human xenobiotic metabolite and a rat metabolite. It is a HETE and a secondary allylic alcohol. It derives from an arachidonic acid. It is a conjugate acid of a 10-HETE(1-).
The molecule <smiles>C1=C(C=C(C(=C1[N+](=O)[O-])O)Br)CC(=O)N=[N+]=[N-]</smiles> is an azide carrying a (3-bromo-4-hydroxy-5-nitrophenyl)acetyl substituent. It is an azide, a member of 2-nitrophenols and a member of bromobenzenes. It derives from a phenylacetic acid.
The molecule <smiles>[Cl-].C[N+](C)(C)CCOP(O)(O)=O</smiles> is an organic chloride salt comprising a choline phosphate cation and chloride anion. It is also related to or classified as organic chloride salt.
The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a (KDO)2-lipid IVA(6-).
The molecule <smiles>CC(C)(C(=O)O)O/N=C(/C1=CSC(=N1)N)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)[O-]</smiles> is a third-generation cephalosporin antibiotic bearing pyridinium-1-ylmethyl and {[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has a role as an antibacterial drug, an EC 2.4.1.129 (peptidoglycan glycosyltransferase) inhibitor and a drug allergen. It is a cephalosporin and an oxime O-ether. It is a conjugate acid of a ceftazidime(1-).
The molecule <smiles>C1=CC=C(C=C1)/C=C\\2/C(=O)C3=C(O2)C4=C(C=C3)OC=C4</smiles> is a member of the class of aurones that is aurone with a furan ring fused across positions C-6, and -7. It has a role as a metabolite. It is a member of aurones and a cyclic ketone. It derives from an aurone.
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)CC3=CC=NC=C3</smiles> is 1-[(3R,9S,10S)-12-[(2R)-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]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1(N=C(N=C(N1C2=CC=C(C=C2)Cl)N)N)C</smiles> is a triazine in which a 1,6-dihydro-1,3,5-triazine ring is substituted at N-1 by a 4-chlorophenyl group, at C-2 and -4 by amino groups and at C-6 by gem-dimethyl groups. A dihydrofolate reductase inhibitor, it is a metabolite of the antimalarial drug proguanil. It has a role as an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, an antiinfective agent, an antiparasitic agent, an antimalarial, an antiprotozoal drug and an antifolate.
The molecule <smiles>[Na+].CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an organic sodium salt comprising the monosodium salt of 6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosamine. It is also related to or classified as organic sodium salt.