anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)O)O)NC(=O)C)CO)O)O is a amino pentasaccharide consisting of beta-D-galactose at the reducing end having a beta-D-glucosyl residue at the 4-position and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl moiety at the 3-position. It is an amino pentasaccharide and a glucosamine oligosaccharide.
The molecule CCC(C)CCCCCCCCCCCCC(=O)O is a methyl-branched fatty acid that is hexadecanoic acid (palmitic acid) substituted by a methyl group at position 14. It has a role as a plant metabolite and a mammalian metabolite. It is a methyl-branched fatty acid, a branched-chain saturated fatty acid and a long-chain fatty acid. It derives from a hexadecanoic acid.
The molecule O[C@H]1[C@]2([C@]([C@]3(C(=C4[C@@](CC3)(CCC(C4)(C)C)C)C1)C)(CC[C@@]5([C@@]2(CC[C@H](O)C5(C)C)C)[H])C)[H] O[C@H]1[C@]2([C@]([C@]3(C(=C4[C@@](CC3)(CCC(C4)(C)C)C)C1)C)(CC[C@@]5([C@@]2(CC[C@H](O)C5(C)C)C)[H])C)[H] is A pentacyclic triterpenoid with formula C30H50O2, originally isolated from Tripterygium hypoglaucum. It has the role of plant metabolite . It is also related to or classified as diol  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as pentacyclic triterpenoid .
The molecule CC(C)(C)[NH2+]CC(COC1=CC=CC2=C1CCC(=O)N2)O.[Cl-] is a hydrochloride. It has a role as an antiglaucoma drug, an antihypertensive agent, an anti-arrhythmia drug and a beta-adrenergic antagonist. It contains a carteolol(1+).
The molecule C1CNCC(=C1)C(=O)O is a alpha,beta-unsaturated monocarboxylic acid that is nicotinic acid which has been hydrogenated at the 1-2 and 5-6 positions of the pyridine ring. It has a role as a plant metabolite and a GABA reuptake inhibitor. It is a beta-amino acid, a tetrahydropyridine, an alpha,beta-unsaturated monocarboxylic acid, a pyridine alkaloid and a secondary amino compound.
The molecule C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCN is a dipeptide that is the N-(beta-alanyl) derivative of L-histidine. It has a role as an anticonvulsant, an antioxidant, an antineoplastic agent, a human metabolite, a Daphnia magna metabolite and a mouse metabolite. It is a conjugate acid of a carnosinate. It is a tautomer of a carnosine zwitterion.
The molecule CCN(C(=O)C=CC)c1ccccc1C CCN(C(=O)C=CC)c1ccccc1C is an enamide resulting from the formal condensation of crotonic acid with N-ethyl-2-methylaniline. A colourless or pale yellow oily liquid, it is used in the treatment of pruritus (itching) by producing a counter-irritation: as it evaporates from the skin, it produces a cooling effect that diverts attention away from the itching. It has also been used as an acaricide in the treatment of scabies, though more effective drugs are usually preferred. It has the role of antipruritic drug . It has the role of scabicide . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as enamide  .
The molecule C1C2=CC(C[C@@H]([C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C1)[H])(CC[C@@H]4O)[H])C)[H])C)O)=O C1C2=CC(C[C@@H]([C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C1)[H])(CC[C@@H]4O)[H])C)[H])C)O)=O is A C19-steroid that is testosterone carrying an additional hydroxy substituent at the 1alpha-position. Its functional parent is testosterone .  It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as 3-oxo steroid  . It is also related to or classified as C19-steroid , androstanoid , 1-hydroxy steroid .
The molecule C(CC[NH+](CCC[NH3+])CCC[NH3+])C[NH3+] is an organic cation obtained by protonation of the four amino groups of N(4)-aminopropylspermidine. It has a role as a bacterial metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a N(4)-aminopropylspermidine.
The molecule CCOC(=O)NCCC1=CC(=C(C=C1)OC(=O)OCC)OC(=O)OCC CCOC(=O)NCCC1=CC(=C(C=C1)OC(=O)OCC)OC(=O)OCC is carbonic acid [4-[2-(ethoxycarbonylamino)ethyl]-2-ethoxycarbonyloxyphenyl] ethyl ester. It is also related to or classified as aromatic ether .
The molecule C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3)O)O)O)O C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3)O)O)O)O is 2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1-benzopyran-4-one. It is a conjugate acid of 3',4',8-trihydroxyflavone-7-olate . It is also related to or classified as flavones  .
The molecule CC1=CC2=C(C=C1O)[C@]3(CC[C@@H](C(C3=CC2=O)(C)C)O)C is a diterpenoid that is podocarpa-5,8,11,13-tetraen-7-one substituted by hydroxy groups at positions 3 and 12 and a methyl group at position 13 (the 3beta stereoisomer). Isolated from Securinega suffruticosa, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an enone, a carbotricyclic compound, a secondary alcohol, a member of phenols, a diterpenoid and an aromatic ketone.
The molecule CN(C)CCCN(C1=CC=CC=C1)C2=CC(=CC=C2)Cl CN(C)CCCN(C1=CC=CC=C1)C2=CC(=CC=C2)Cl is N'-(3-chlorophenyl)-N,N-dimethyl-N'-phenylpropane-1,3-diamine. It is also related to or classified as aromatic amine , tertiary amino compound .
The molecule C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC=C4[C@@]3(CCC(=O)C4)C is an androstanoid having a double bond at C-5, an oxo group at C-3 and a hydroxy group with beta-configuration at C-17. It is an androstanoid, a C19-steroid, a 17beta-hydroxy steroid and a 3-oxo-Delta(5)-steroid.
The molecule CC(=O)Nc1nnc(s1)S(N)(=O)=O CC(=O)Nc1nnc(s1)S(N)(=O)=O is acetazolamide. It has the role of EC 4.2.1.1 (carbonic anhydrase) inhibitor . It has the role of diuretic . It has the role of anticonvulsant . It is a conjugate acid of acetazolamide(1-) . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as sulfonamide  . It is also related to or classified as thiadiazoles .
The molecule 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)C4=CC=C(O4)[O-])O is an acyl-CoA oxoanion that is the pentaanion of 5-hydroxy-2-furoyl-CoA arising from deprotonation of phosphate and diphosphate functions as well as the hydroxyfuran moiety. It is a conjugate base of a 5-hydroxy-2-furoyl-CoA.
The molecule [H][C@@]1(OC(OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP(O)(O)=O [H][C@@]1(OC(OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP(O)(O)=O is d-glycero-D-manno-heptose in which the hydrogens of the hydroxy groups at positions 1 and 7 are substituted by dihydrogen phosphate groups. It has the role of Escherichia coli metabolite . It is a conjugate acid of D-glycero-D-manno-heptose 1,7-bisphosphate(4-) . It is also related to or classified as aldoheptose phosphate .
The molecule C([N+](C)([O-])C)CCCCCCCCC C([N+](C)([O-])C)CCCCCCCCC is A tertiary amine oxide that is the N-oxide of N,N-dimethyldecan-1-amine. It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as tertiary amine oxide  .
The molecule C[C@@H](C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@@H](C(=O)O)N)C(=O)O)C(=O)O)N is a tripeptide comprising L-alanyl, gamma-D-glutamyl and meso-diaminopimelic acid residues in a linear sequence. It is a conjugate acid of a L-alanyl-gamma-D-glutamyl-meso-diaminopimelate(1-).
The molecule C1[C@@H]([C@H]([C@@H]([C@H](N1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O is a monosaccharide derivative that is (2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol having an alpha-D-glucosyl residue attached at position 4. It has a role as a metabolite. It is a monosaccharide derivative and an alpha-D-glucoside. It derives from an alpha-D-glucose and a duvoglustat.
The molecule CC(C)(C)OC(=O)C1=CC(=C(C=C1)O)OC is a benzoate ester that is tert-butyl benzoate that carries a methoxy group at position 3 and a hydroxy group at position 4 of the phenyl ring. It is a tert-butyl ester, a benzoate ester, a phenol and a monomethoxybenzene.
The molecule O[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)O[C@H]2[C@@H]([C@H](C[C@H]([C@@H]2O)[NH3+])[NH3+])O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C[NH3+])OP(OC[C@H]4O[C@@H](N5C=6N=CN=C(N)C6N=C5)[C@@H]([C@@H]4O)O)(=O)[O-])O)[NH3+] O[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)O[C@H]2[C@@H]([C@H](C[C@H]([C@@H]2O)[NH3+])[NH3+])O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C[NH3+])OP(OC[C@H]4O[C@@H](N5C=6N=CN=C(N)C6N=C5)[C@@H]([C@@H]4O)O)(=O)[O-])O)[NH3+] is 4'-adenylylribostamycin(3+). Its functional parent is ribostamycin(4+) . It is also related to or classified as ammonium ion derivative .
The molecule CSCCC/C(=N\\O)/SC[C@@H](C(=O)NCC(=O)[O-])[NH3+] is a dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of any (E)-1-(glycyl-L-cystein-S-yl)-omega-(methylthio)alkylhydroximate; major species at pH 7.3.
The molecule [H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC)[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@H](OC)[C@]2([H])[C@]4(CC[C@H](OC)[C@@]32C1N(CC)C4)COC(=O)c1ccccc1NC(=O)CCC(N)=O [H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC)[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@H](OC)[C@]2([H])[C@]4(CC[C@H](OC)[C@@]32C1N(CC)C4)COC(=O)c1ccccc1NC(=O)CCC(N)=O is A diterpenoid having an aconitane skeleton bearing multiple substituents. It is also related to or classified as diterpenoid  . It is also related to or classified as carboxylic ester  . It is also related to or classified as dicarboxylic acid diamide .
The molecule CCCCCC(=O)/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/O2)O is a prostaglandins I. It derives from a prostaglandin I2. It is a conjugate acid of a 15-dehydro-prostaglandin I2(1-).
The molecule CCCCC[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)n1cnc2c(N)ncnc12 CCCCC[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)n1cnc2c(N)ncnc12 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-hydroxyoctanoic acid. 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 octanoyl-CoA . Its functional parent is (S)-3-hydroxyoctanoic acid . It is a conjugate acid of (S)-3-hydroxyoctanoyl-CoA(4-) . It is also related to or classified as (S)-3-hydroxyacyl-CoA  . It is also related to or classified as 3-hydroxy fatty acyl-CoA  .
The molecule CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCC is a phosphatidate(2-) obtained by deprotonation of both phosphate OH groups of 1,2-dimyristoylphosphatidic acid; major species at pH 7.3. It is a conjugate base of a dimyristoyl phosphatidic acid.
The molecule CC[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CCCC[C@H]34)C)O is a 17beta-hydroxy steroid that is estrane containing a double bond between positions 4 and 5 and substituted by an ethyl group and a hydroxy group at the 17alpha and 17beta positions, respectively. It is an anabolic steroid that has little androgenic effect and only slight progestational activity. It has been used to promote growth in boys with delayed bone growth. It has a role as an anabolic agent. It is a tertiary alcohol and a 17beta-hydroxy steroid.
The molecule [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H] [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H] is an androstanoid having 17beta-hydroxy and 3-oxo groups, together with unsaturation at C-4-C-5.. It has the role of androgen . It has the role of mouse metabolite . It has the role of human metabolite . It has the role of Daphnia magna metabolite .  It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as C19-steroid , androstanoid .
The molecule C([C@@H]([C@@H](C(=O)[O-])O)C(=O)[O-])C(=O)[O-] is a isocitrate(3-) that is the conjugate base of D-erythro-isocitric acid. It has a role as a fundamental metabolite. It is a conjugate base of a D-erythro-isocitric acid. It is an enantiomer of a L-erythro-isocitrate(3-).
The molecule CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@@H]([C@@H]([C@@H](CO)O)O)O)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C is an organophosphate oxoanion obtained by deprotonation of the phosphate and diphosphate functions of 4-O-[1-D-ribitylphosphonato-(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of a 4-O-[1-D-ribitylphosphono-(2R)-1-glycerylphosphono]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate.
The molecule COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(OC)C(OC)=C2O COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(OC)C(OC)=C2O is A trimethoxyflavone that is scutellarein in which the hydroxy groups at positions 4', 6, and 7 are replaced by methoxy groups. It has the role of autophagy inducer . It has the role of hypoglycemic agent . It has the role of antineoplastic agent . It has the role of antilipemic drug . It has the role of immunomodulator . It has the role of neuroprotective agent . It has the role of apoptosis inhibitor . It has the role of plant metabolite . Its functional parent is scutellarein . It is also related to or classified as trimethoxyflavone , monohydroxyflavone .
The molecule C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]3[C@H]2OP(=O)(O3)O)O)O)O)N)O)O)O is a myo-inositol cyclic phosphate that is 1D-myo-inositol 1,2-cyclic phosphate having an alpha-D-glucosaminyl residue attached at the 6-position. It has a role as an epitope. It is a monosaccharide derivative, a myo-inositol cyclic phosphate and a D-glucosaminide. It is a tautomer of a 6-(alpha-D-glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate zwitterion.
The molecule N1([C@@H]2O[C@H](COP(=O)(O[C@@H]3[C@H](O[C@H](O[C@H]4[C@@H]([C@H]([C@@H](C[C@@H]4[NH3+])[NH3+])O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)[NH3+])O)O)[C@@H]([C@H]3O)O)C[NH3+])[O-])[C@@H](O)[C@H]2O)C(N=C(N)C=C1)=O N1([C@@H]2O[C@H](COP(=O)(O[C@@H]3[C@H](O[C@H](O[C@H]4[C@@H]([C@H]([C@@H](C[C@@H]4[NH3+])[NH3+])O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)[NH3+])O)O)[C@@H]([C@H]3O)O)C[NH3+])[O-])[C@@H](O)[C@H]2O)C(N=C(N)C=C1)=O is 4'-cytidylylkanamycin A(3+). Its functional parent is kanamycin A(4+) . It is also related to or classified as ammonium ion derivative .
The molecule CC(C)([C@H](C(=O)O)N1C=CN=C1CC2=CC=CC=C2)S is a monocarboxylic acid that is D-penicillamine in which the amino group has been replaced by a consisting 2-benzyl-1H-imidazol-1-yl moiety. It is a member of imidazoles, a monocarboxylic acid, a thiol and a non-proteinogenic alpha-amino acid. It derives from a D-penicillamine.
The molecule OC=1C=C2[C@]3(C([C@@]4([C@]([C@]5([C@@](CC4)(CC[C@](C5)(C(=O)O)C)C)[H])(CC3)C)C)=CCC2=C(C1O)C)C OC=1C=C2[C@]3(C([C@@]4([C@]([C@]5([C@@](CC4)(CC[C@](C5)(C(=O)O)C)C)[H])(CC3)C)C)=CCC2=C(C1O)C)C is A pentacyclic triterpenoid with formula C29H40O4, originally isolated from the root bark of Tripterygium regelii. It has the role of apoptosis inducer . It has the role of plant metabolite . It is also related to or classified as monocarboxylic acid , pentacyclic triterpenoid , benzenediols .
The molecule C([C@@H](C(=O)O)N)Cl is a 3-chloroalanine that has R configutation at the chiral centre. It is a L-alanine derivative and a 3-chloroalanine. It is an enantiomer of a 3-chloro-D-alanine. It is a tautomer of a 3-chloro-L-alanine zwitterion.
The molecule [H]OS([O-])(=O)=O [H]OS([O-])(=O)=O is hydrogensulfate. It is a conjugate acid of sulfate . It is also related to or classified as sulfur oxoanion .
The molecule [H][C@@]1(OC(OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O [H][C@@]1(OC(OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O is the tetra-anion obtained by removal of all of the protons from the phosphate groups of D-glycero-D-manno-heptose 1,7-bisphosphate. It is also related to or classified as aldoheptose phosphate , organophosphate oxoanion .
The molecule CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)OP(=O)(O)OCCN)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C)O)O)C(=O)O)OC[C@@H]7[C@H]([C@@H]([C@H]([C@H](O7)OP(=O)(O)OP(=O)(O)OCCN)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC is a lipid A derivative that consists of a branched pentasaccharide phosphate made up from a D-glucose residue, an N-acetyl-D-glucosamine residue, two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-3), with linkages as shown and with a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) residue at the reducing end connected via an alpha(2->6) linkage to a de-O-acylated lipid A. Corresponds to the de-O-acylated lipid A conjugate of the galE mutant of the core oligosaccharide of Neisseria meningitidis. It is a member of lipid As and a dodecanoate ester.
The molecule C1=C(C=C(C(=C1O)O)SC[C@H](C(=O)O)N)CCN C1=C(C=C(C(=C1O)O)SC[C@H](C(=O)O)N)CCN is (2S)-2-amino-3-[[5-(2-aminoethyl)-2,3-dihydroxyphenyl]thio]propanoic acid. It is also related to or classified as phenols  . It is also related to or classified as L-cysteine derivative .
The molecule CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)C is a dihydropyridine that is 1,4-dihydropyridine substituted by methyl groups at positions 2 and 6, a 3-nitrophenyl group at position 4, a ethoxycarbonyl group at position 3 and a methoxycarbonyl group at position 5. It is a calcium-channel blocker used in the treatment of hypertension. It has a role as a calcium channel blocker, an antihypertensive agent and a vasodilator agent. It is a C-nitro compound, a dihydropyridine, an ethyl ester, a diester, a member of dicarboxylic acids and O-substituted derivatives and a methyl ester.
The molecule O=[Ti]=O is a titanium oxide with the formula TiO2. A naturally occurring oxide sourced from ilmenite, rutile and anatase, it has a wide range of applications. It has a role as a food colouring.
The molecule COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(OC)C(O)=C2O COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(OC)C(O)=C2O is A dimethoxyflavone that is scutellarein in which the hydroxy groups at positions 4' and 7 are replaced by methoxy groups. It is an effective anti-HCV agent. It has the role of antiviral agent . It has the role of radical scavenger . It has the role of plant metabolite . Its functional parent is scutellarein . It is also related to or classified as dimethoxyflavone , dihydroxyflavone .
The molecule CN1CCC2=C(C1)SC(=N2)C(=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=O)C(=O)NC4=NC=C(C=C4)Cl)C(=O)N(C)C is a monocarboxylic acid amide that is used (as its tosylate monohydrate) for the treatment of deep vein thrombosis and pulmonary embolism. It has a role as an anticoagulant, an EC 3.4.21.6 (coagulation factor Xa) inhibitor and a platelet aggregation inhibitor. It is a monocarboxylic acid amide, a chloropyridine, a thiazolopyridine and a tertiary amino compound. It is a conjugate base of an edoxaban(1+).
The molecule CCCC1=CNC2=C1C=C(C=C2)CS(O)(=O)=O CCCC1=CNC2=C1C=C(C=C2)CS(O)(=O)=O is A member of the class of indoles that is 1H-indole which is substituted by a propyl group at position 3 and by a sulfomethyl group at position 5.  It is also related to or classified as organosulfonic acid  . It is also related to or classified as indoles .
The molecule C(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C(=O)O)N is a dipeptide obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of another glutamic acid. It has a role as a human metabolite. It derives from a L-glutamic acid. It is a conjugate acid of a gamma-Glu-Glu(2-).
The molecule C1=CN2C3=C(C(=O)NC2=N1)NC=N3 is a nucleobase analogue obtained by addition of an etheno group across positions N2 and 3 of guanine. It is an imidazopurine and a nucleobase analogue. It derives from a guanine.
The molecule CCCCC/C=C\\C[C@@H](/C=C/C=C\\CCCCCCC(=O)[O-])O is an icosanoid anion anion that is the conjugate base of 12(S)-HETrE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It derives from an all-cis-icosa-8,11,14-trienoate. It is a conjugate base of a 12(S)-HETrE.
The molecule CCCCC(=O)C(O)=O CCCCC(=O)C(O)=O is A straight-chain fatty acid consisting of hexanoic acid having an oxo group at position 2. It has the role of human blood serum metabolite . Its functional parent is hexanoic acid . It is a conjugate acid of 2-oxohexanoate . It is also related to or classified as 2-oxo monocarboxylic acid  .  It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as straight-chain fatty acid , oxo fatty acid .
The molecule C1(O)=C(C(=C(C=C1Cl)Cl)Cl)Cl C1(O)=C(C(=C(C=C1Cl)Cl)Cl)Cl is A tetrachlorophenol in which the chlorines are located at positions 2, 3, 4, and 6. It has the role of xenobiotic metabolite . It is also related to or classified as tetrachlorophenol .
The molecule C1(=C(C(=CC=C1)F)F)CO C1(=C(C(=CC=C1)F)F)CO is A member of the class of benzyl alcohols that is benzyl alcohol substituted by fluoro groups at positions 2 and 3 respectively.  It is also related to or classified as organofluorine compound  . It is also related to or classified as benzyl alcohols .
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)OCCCCCN)CO)CO)O)O)O)O is a trisaccharide derivative consisting of an alpha-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-4 an alpha-L-rhamnosyl-(1->3)-beta-D-glucosyl disaccharide unit. It is a trisaccharide derivative and a glycoside.
The molecule [C@@H]1([C@H]([C@@H]([C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)O[C@H]3[C@@H]([C@H](C[C@H]([C@@H]3O)[NH3+])[NH3+])O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)OP(OC[C@H]5O[C@@H](N6C=7N=CN=C(N)C7N=C6)[C@@H]([C@@H]5O)O)(=O)[O-])O)[NH3+])O1)O)O)C[NH3+] [C@@H]1([C@H]([C@@H]([C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)O[C@H]3[C@@H]([C@H](C[C@H]([C@@H]3O)[NH3+])[NH3+])O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)OP(OC[C@H]5O[C@@H](N6C=7N=CN=C(N)C7N=C6)[C@@H]([C@@H]5O)O)(=O)[O-])O)[NH3+])O1)O)O)C[NH3+] is 4'-adenylylparomomycin(4+). Its functional parent is paromomycin(5+) . It is also related to or classified as ammonium ion derivative .
The molecule C1(=O)C=C(C2=CC=C(C=C2)O)OC3=C1C(O)=C(C(=C3)OC)O C1(=O)C=C(C2=CC=C(C=C2)O)OC3=C1C(O)=C(C(=C3)OC)O is scutellarein 7-methyl ether. Its functional parent is scutellarein . It is also related to or classified as monomethoxyflavone  . It is also related to or classified as trihydroxyflavone .
The molecule CCCCCCCCCCCCC/C=C/C(=O)[O-] is a straight-chain unsaturated fatty acid anion that is the conjugate base of (E)-hexadec-2-enoic acid, obtained by deprotonation of the carboxy group. It is an unsaturated fatty acid anion, a long-chain fatty acid anion and a straight-chain fatty acid anion. It is a conjugate base of an (E)-hexadec-2-enoic acid.
The molecule [C@]12([C@]([C@]3([C@@](CC1)(CC[C@](C3)(C(=O)O)C)C)[H])(CC[C@@]4([C@@]2(CC[C@]56[C@]4(CCO[C@]5(OC([C@@H]6C)=O)[H])[H])[H])C)C)C [C@]12([C@]([C@]3([C@@](CC1)(CC[C@](C3)(C(=O)O)C)C)[H])(CC[C@@]4([C@@]2(CC[C@]56[C@]4(CCO[C@]5(OC([C@@H]6C)=O)[H])[H])[H])C)C)C is A hexacyclic triterpenoid with formula C30H46O5, originally isolated from Tripterygium hypoglaucum. It has the role of plant metabolite .  It is also related to or classified as gamma-lactone  . It is also related to or classified as monocarboxylic acid , organic heterohexacyclic compound , hexacyclic triterpenoid .
The molecule C(CC[NH2+]CCCC[NH3+])C[NH3+] is trication of sym-homospermidine arising from protonation of all three amino groups; major species at pH 7.3. It is a conjugate acid of a sym-homospermidine.