anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=C)C(O)=O CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=C)C(O)=O is the S-itaconyl derivative of coenzyme A. It has the role of mouse metabolite . Its functional parent is coenzyme A . It is a conjugate acid of itaconyl-CoA(5-) . It is also related to or classified as monounsaturated fatty acyl-CoA , 3-enoyl-CoA .
The molecule C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[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]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[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]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O is A branched amino oligosaccharide that is an octadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear pentasaccharide group via a (1->3) linkage and a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched nonasaccharide group via a (1->6) linkage, while to the N-acetyl-beta-D-glucosamine residue at the reducing end is linked (1->6) an alpha-L-fucose residue. It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .
The molecule C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)CC5=CC=C(C=C5)C(F)(F)F C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)CC5=CC=C(C=C5)C(F)(F)F is 1-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [Cl-].COc1ccc(CC[NH2+]CC(O)COc2cccc(C)c2)cc1OC [Cl-].COc1ccc(CC[NH2+]CC(O)COc2cccc(C)c2)cc1OC is the hydrochloride salt of bevantolol. It has the role of beta-adrenergic antagonist . It has the role of antihypertensive agent . It has the role of anti-arrhythmia drug . It has the role of calcium channel blocker . It is also related to or classified as hydrochloride .
The molecule O1C(OC2C(O)C(OC3OC(CO)C(C3O)O)C(N)C(C2N)O)C(N)C(O)C(C1CN)O O1C(OC2C(O)C(OC3OC(CO)C(C3O)O)C(N)C(C2N)O)C(N)C(O)C(C1CN)O is Neomycin K. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .
The molecule C(CCCCCCCCCC(O[C@@H]1CC=2[C@]([C@]3(CC[C@]4([C@]([C@@]3(CC2)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])(C)CC1)=O)C=5N6[B-]([N+]7=C(C=CC7=CC6=CC5)C=8C=CC(=CC8)OC)(F)F C(CCCCCCCCCC(O[C@@H]1CC=2[C@]([C@]3(CC[C@]4([C@]([C@@]3(CC2)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])(C)CC1)=O)C=5N6[B-]([N+]7=C(C=CC7=CC6=CC5)C=8C=CC(=CC8)OC)(F)F is A BODIPY dye in which the 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene skeleton is substituted at position 5 by a p-methoxyphenyl group and at position 3 by an 11-[(3beta)-cholest-5-en-3-yloxy]-11-oxoundecyl group. An orange-red BODIPY dye. It is also related to or classified as cholesteryl ester  . It is also related to or classified as BODIPY dye , organic molecular entity .
The molecule C1=CC=C(C=C1)OS(=O)(=O)O is an aryl sulfate that is phenol bearing an O-sulfo substituent. It has a role as a human xenobiotic metabolite. It derives from a phenol. It is a conjugate acid of a phenyl sulfate.
The molecule O(CC(C(COC1OC(C(O)C(O)C1O)CO)CC2=CC(OC)=C(O)C=C2)CC3=CC(OC)=C(O)C=C3)C4OC(C(O)C(O)C4O)CO O(CC(C(COC1OC(C(O)C(O)C1O)CO)CC2=CC(OC)=C(O)C=C2)CC3=CC(OC)=C(O)C=C3)C4OC(C(O)C(O)C4O)CO is Secoisolariciresinol 9,9'-diglucoside. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .
The molecule C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4CC4 C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4CC4 is 1-cyclohexyl-3-[(3S,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [O-]C(=O)[C@@H]([NH3+])[C@H](CCC[N+](C)(C)C)O [O-]C(=O)[C@@H]([NH3+])[C@H](CCC[N+](C)(C)C)O is major microspecies at pH 7.3. Its functional parent is (3S)-3-hydroxy-L-lysine(1+) residue . Its functional parent is N(6),N(6),N(6)-trimethyl-L-lysine zwitterion . It is also related to or classified as 3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysine zwitterion  .
The molecule CC(C)(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 CC(C)(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 an acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of 3-hydroxyisovaleryl-CoA. Major species at pH 7.3. It is also related to or classified as acyl-CoA oxoanion .
The molecule CC1=CC(=CC(=C1)C(=O)OC2C[C@H]3CC[C@@H](C2)N3C)C is a tropane alkaloid that consists of tropine in which the hydrogen of the hydroxy function is substituted by a 3,5-dimethylbenzoyl group. It has a role as a serotonergic antagonist. It is a tropane alkaloid and a benzoate ester. It derives from a tropine.
The molecule C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CN(C)CC4CCCCC4 C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CN(C)CC4CCCCC4 is N-[(3S,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-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-16-yl]-2-thiophenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1=CC(C=2NC(=C(C2C#N)Br)C(F)(F)F)=CC=C1Cl C1=CC(C=2NC(=C(C2C#N)Br)C(F)(F)F)=CC=C1Cl is A pyrrole resulting from the N-dealkylation of the ethoxymethyl group of chlorfenapyr. It is the active insecticide of the proinsecticide chlorfenapyr. It has the role of acaricide . It has the role of insecticide . It has the role of antifouling biocide . It is also related to or classified as nitrile  .   It is also related to or classified as organobromine compound  . It is also related to or classified as organochlorine insecticide , pyrroles , organochlorine acaricide , organofluorine insecticide , organofluorine acaricide , monochlorobenzenes .
The molecule C1C[C@H](NC1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)O is a tripeptide composed of L-proline, L-arginine and L-proline joined in sequence by peptide linkages. It derives from a L-proline and a L-arginine.
The molecule O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC(=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C(=O)C3=C(O)C2)C5=CC(O)=C(O)C=C5)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC(=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C(=O)C3=C(O)C2)C5=CC(O)=C(O)C=C5)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO is Quercetin-3-O-beta-D-glucose-7-O-beta-D-gentiobioside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule COc1ccc(cc1)[N+]([O-])=O COc1ccc(cc1)[N+]([O-])=O is A member of the class of 4-nitroanisoles that is anisole in which one the hydrogen meta to the methoxy group is replaced by a nitro group. It is also related to or classified as 4-nitroanisoles  .
The molecule O[C@@H]([C@H](O)C(O)=O)C(O)=O.O[C@@H]([C@H](O)C(O)=O)C(O)=O.[H][C@]12CN(CC(CC)=C1)Cc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@]1([H])[C@@](O)([C@H](OC(C)=O)[C@]3(CC)C=CCN4CC[C@]21[C@]34[H])C(=O)OC O[C@@H]([C@H](O)C(O)=O)C(O)=O.O[C@@H]([C@H](O)C(O)=O)C(O)=O.[H][C@]12CN(CC(CC)=C1)Cc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@]1([H])[C@@](O)([C@H](OC(C)=O)[C@]3(CC)C=CCN4CC[C@]21[C@]34[H])C(=O)OC is the D-(-)-tartrate salt of vinorelbine. It has the role of antineoplastic agent . It is also related to or classified as tartrate salt .
The molecule O(C12C3C4N(CC5(C(C4(C6C1C(C(O)(C6)C(OC)C2)C(=O)C7=CC=C(OC)C=C7)C(OC)CC5)C3OC)COC)CC)C(=O)C O(C12C3C4N(CC5(C(C4(C6C1C(C(O)(C6)C(OC)C2)C(=O)C7=CC=C(OC)C=C7)C(OC)CC5)C3OC)COC)CC)C(=O)C is Bulleyaconitine a. Its functional parent is aconitane . It is also related to or classified as diterpene alkaloid .
The molecule C(CC(C[C@@H](C([O-])=O)[NH3+])O)[NH3+] C(CC(C[C@@H](C([O-])=O)[NH3+])O)[NH3+] is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino groups of 4-hydroxy-L-lysine: major species at pH 7.3. It is a conjugate acid of 4-hydroxy-L-lysine . It is also related to or classified as alpha-amino-acid cation .
The molecule C(C(=O)N)N(CC(=O)[O-])CC(=O)[O-] is an ADA and a dicarboxylic acid dianion. It is a conjugate base of a 2,2'-[(2-amino-2-oxoethyl)imino]diacetate(1-). It is a conjugate acid of a 2,2'-[(2-azanidyl-2-oxoethyl)imino]diacetate(3-).
The molecule [NH3+][C@@H](CCC[C@H](NC(=O)CCC([O-])=O)C([O-])=O)C([O-])=O [NH3+][C@@H](CCC[C@H](NC(=O)CCC([O-])=O)C([O-])=O)C([O-])=O is dianion of N-succinyl-LL-2,6-diaminopimelic acid having anionic carboxy groups and an ionic primary amino group; major species at pH 7.3. It is also related to or classified as N-acyl-L-alpha-amino acid anion  .
The molecule OC=1CCC(C1)C OC=1CCC(C1)C is an alicyclic compound that is cyclopentene substituted at positions 1 and 3 by hydroxy and methyl groups respectively.  It is also related to or classified as enol  . It is also related to or classified as alicyclic compound .
The molecule C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OS(=O)(=O)[O-])C)O is a steroid sulfate oxoanion that is the conjugate base of (3beta,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a (3beta,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate.
The molecule CNCCCC1C2=CC=CC=C2C=CC3=CC=CC=C13 is an organic tricyclic compound. It has a role as an antidepressant. It derives from a hydride of a dibenzo[a,d][7]annulene.
The molecule NC(CC(=O)C(O)=O)C(O)C(O)COP(O)(O)=O NC(CC(=O)C(O)=O)C(O)C(O)COP(O)(O)=O is AminoDAHP. It is a conjugate acid of 4-amino-3,4-dideoxy-D-arabino-heptulosonate 7-phosphate . It is also related to or classified as carbohydrate phosphate , monosaccharide derivative .
The molecule CCCCCCCCCCCCCCCCCCCCCCC(=O)O is a very long-chain fatty acid that is tricosane in which one of the methyl groups has been oxidised to the corresponding carboxylic acid. It has a role as a plant metabolite, a human metabolite and a Daphnia magna metabolite. It is a straight-chain saturated fatty acid and a very long-chain fatty acid. It is a conjugate acid of a tricosanoate.
The molecule CN(CC(=O)N1CCC2=CC=CC=C21)S(=O)(=O)C3=CC=C(S3)Br CN(CC(=O)N1CCC2=CC=CC=C21)S(=O)(=O)C3=CC=C(S3)Br is 5-bromo-N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-methyl-2-thiophenesulfonamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C(C(=O)C(=O)[O-])F is the anion of 3-fluoropyruvic acid. It derives from a pyruvate. It is a conjugate base of a 3-fluoropyruvic acid.
The molecule C[C@@H](COC1=CC=CC=C1CC2=CC=CC=C2)N3CCCCC3 is a 1-[1-(2-benzylphenoxy)propan-2-yl]piperidine that has S configuration. The racemate comprising equimolar amounts of (R)- and (S)-benproperine is used as a cough suppressant. It is a conjugate base of a (S)-benproperine(1+). It is an enantiomer of a (R)-benproperine.
The molecule C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCC/C=C/C(=O)[O-])O)O is a hydroxy fatty acid ascaroside anion resulting from the deprotonation of the carboxy group of oscr#7. The conjugate base of oscr#7 and the major species at pH 7.3. It is a conjugate base of an oscr#7.
The molecule CCCCCCCCCCCCCC/C=C/OC[C@H](COP(=O)([O-])OCC[NH3+])O is 1-(alk-1-enyl)-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl group is specified as (E)-hexadec-1-enyl. It is a tautomer of a 1-[(E)-hexadec-1-enyl]-sn-glycero-3-phosphoethanolamine.
The molecule CN(C)CCOC1=CC=C(C=C1)C2=NC(=C(N2)C3=CC=NC=C3)C4=CC5=C(C=C4)C(=NO)CC5 is a ketoxime that is the oxime of indan-1-one in which the hydrogen at position 5 has been replaced by an imidazol-5-yl group which has itself been substituted at positions 2 and 4 by p-[2-(dimethylamino)ethoxy]phenyl and pyridin-4-yl groups, respectively. It is a ketoxime, a member of imidazoles, a tertiary amino compound, an aromatic ether and a member of pyridines.
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)[O-])O)C4=CC=C(C=C4)O)O)O)O is a flavonoid oxonion resulting from the deprotonation of the hydroxy group at position 7 of the flavone moiety of afzelin (kaempferol 3-O-alpha-L-rhamnoside). The major species at pH 7.3. It is a conjugate base of an afzelin.
The molecule CCCCCCCCCCCCCCCCCCCC(=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 CCCCCCCCCCCCCCCCCCCC(=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 3-oxo-fatty acyl-CoA arising from deprotonation of the phosphate and diphosphate functions of 3-oxodocosanoyl-CoA; principal microspecies at pH 7.3. It is also related to or classified as long-chain 3-oxo-fatty acyl-CoA(4-)  . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-)  .
The molecule CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC is a 1-alkyl-2-acyl-sn-glycero-3-phosphserine in which the alkyl and acyl groups are specified as (1Z)-octadecenyl and arachidonoyl respectively. It derives from an arachidonic acid. It is a conjugate acid of a 1-(1Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoserine(1-).
The molecule C(OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@H]([NH3+])CC(=O)C(=O)[O-] C(OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@H]([NH3+])CC(=O)C(=O)[O-] is major microspecies at pH 7.3. It is also related to or classified as carbohydrate phosphate .
The molecule CCOC(=O)CCN1C(=CC(=N1)C2=CC=C(C=C2)Cl)N CCOC(=O)CCN1C(=CC(=N1)C2=CC=C(C=C2)Cl)N is 3-[5-amino-3-(4-chlorophenyl)-1-pyrazolyl]propanoic acid ethyl ester. It is also related to or classified as pyrazoles , ring assembly .
The molecule CCCC/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)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 is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z,15Z)-3-oxoicosatrienoic acid It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (9Z,12Z,15Z)-3-oxoicosatrienoyl-CoA(4-).
The molecule CC1CCN(CC1)C2=NC(=O)C(=CC3=CC(=C(C=C3)O)OC)S2 CC1CCN(CC1)C2=NC(=O)C(=CC3=CC(=C(C=C3)O)OC)S2 is 5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methyl-1-piperidinyl)-4-thiazolone. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .
The molecule C1=CC=C(C(=C1)C(=O)[O-])C(=O)[O-] is a phthalate that is the dianion obtained by the deprotonation of both the carboxy groups of phthalic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of a phthalate(1-).
The molecule CC1=C(C=CC(=C1NS(=O)(=O)C)Cl)OCC2=NCCN2 is a sulfonamide that is N-phenylmethanesulfonamide which carries a chloro group at position 2, 4,5-dihydro-1H-imidazol-2-ylmethoxy group at position 5, and a methyl group at position 6. Its is a selective alpha-adrenoceptor agonist that is used in the treatment of urinary incontinence. It has a role as an alpha-adrenergic agonist. It is a member of monochlorobenzenes, an aromatic ether, a sulfonamide and a member of imidazoles.
The molecule [H]C(CCCCCC)=C([H])CC(O)=O [H]C(CCCCCC)=C([H])CC(O)=O is A decenoic acid having its double bond in the 3-position. It is also related to or classified as decenoic acid .
The molecule C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)[O-])C(=O)N)[NH+](C)C)O)O is a zwitterion obtained by transfer of a proton from the 2-hydroxy group to the adjacent tertiary amino group of oxytetracycline; major species at pH 7.3. It is a zwitterion and an a tetracycline zwittterion. It is a tautomer of an oxytetracycline.
The molecule CC(=CCNC1=C2C(=NC(=N1)SC)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)C is a purine ribonucleoside 5'-monophosphate that is AMP substituted at C-2 by a methylthio group and at N-6 by a dimethylallyl group. It is a purine ribonucleoside 5'-monophosphate and an aryl sulfide. It derives from an adenosine 5'-monophosphate.
The molecule C(=C/C(=O)O)\\C=C(\\C(=O)O)/N is the 2-amino derivative of muconic acid. It has a role as a mouse metabolite. It derives from a muconic acid. It is a conjugate acid of a 2-aminomuconate(2-) and a 2-ammoniomuconate(1-).
The molecule C(C[C@H](C(=O)O)N)[C@H](CN)O is a 5-hydroxylysine consisting of D-lysine having an (R)-hydroxy group at the 5-position. It is an enantiomer of a threo-5-hydroxy-L-lysine.
The molecule N[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O N[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O is 5-Deoxy-5-aminoshikimic acid. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule CC1=CC(=NN1)C(=O)NNC(=S)NC(=O)C=CC2=CC=CC=C2Cl CC1=CC(=NN1)C(=O)NNC(=S)NC(=O)C=CC2=CC=CC=C2Cl is 3-(2-chlorophenyl)-N-[[[(5-methyl-1H-pyrazol-3-yl)-oxomethyl]hydrazo]-sulfanylidenemethyl]-2-propenamide. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .
The molecule C[C@@H]1[C@H](CC[C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)[NH+](C)C is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups and protonation of the amino group of dTDP-alpha-D-forosamine; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a dTDP-alpha-D-forosamine.
The molecule CCCCc1ccc(nc1)C(O)=O CCCCc1ccc(nc1)C(O)=O is Fusaric acid. It is also related to or classified as pyridines , aromatic carboxylic acid .
The molecule CC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O is an 18-HEPE(1-) that is the conjugate base of 18(S)-HEPE, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It is a conjugate base of a 18(S)-HEPE. It is an enantiomer of a 18(R)-HEPE(1-).
The molecule CN1C2=NC(=NC=C2C=C(C1=O)OC3=C(C=C(C=C3)F)F)NC(CCO)CCO is a member of the class of pyridopyrimidines that is 8-methylpyrido[2,3-d]pyrimidin-7(8H)-one carrying additional (1,5-dihydroxypentan-3-yl)amino and 2,4-difluorophenoxy substituents at positions 2 and 6 respectively. It is a potent inhibitor of MAPK and is used for treatment of rheumatoid arthritis. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an antirheumatic drug. It is a pyridopyrimidine, an aromatic ether, a difluorobenzene, an aromatic amine, a secondary amino compound, a primary alcohol and a diol.
The molecule C(CNC1=C(C(NC(N1)=O)=O)/N=C/C(=O)C)CO C(CNC1=C(C(NC(N1)=O)=O)/N=C/C(=O)C)CO is A nucleobase analogue that is uracil substituted with a (3-hydroxypropyl)amino group at position 6 and an (E)-(2-oxopropylidene)amino group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has the role of epitope . Its functional parent is uracil . It is also related to or classified as pyrimidone , nucleobase analogue .
The molecule CN1C=NC=C1C[C@@H](C(=O)O)N is a L-histidine derivative that is L-histidine substituted by a methyl group at position 3 on the imidazole ring. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a L-histidine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a N(pros)-methyl-L-histidine zwitterion.
The molecule C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C is N-[(5S,6R,9S)-8-[2-(dimethylamino)-1-oxoethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-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 CCOC(=O)C(CC1=CC=CC=C1)O is a carboxylic ester obtained by the formal condensation of the carboxy group of 3-hydroxy-3-phenylpropionic acid with ethanol. It has a role as a metabolite. It is a carboxylic ester and a member of benzenes. It derives from a 3-hydroxy-3-phenylpropionic acid.
The molecule CC[N+]1=C(SC2=CC=CC=C21)/C=C/C=C/C3=CC=C(C=C3)N(C)C is a cationic C3 cyanine-type compound with 4-(dimethylamino)phenyl and 3-ethyl-1,3-benzothiazolium groups at either end. It has a role as a fluorochrome. It is a tertiary amine and a benzothiazolium ion.
The molecule COC1=CC2=C(C(=C1)OC)C(=O)C=C(O2)C3=CC=CC=C3 is a dimethoxyflavone that is the 5,7-dimethyl ether derivative of chrysin. It has a role as a plant metabolite. It derives from a chrysin.
The molecule [87Rb] is the stable isotope of rubidium with relative atomic mass 86.909184, 27.9 atom percent natural abundance and nuclear spin 3/2.
The molecule C1=C(C([O-])=O)C[C@H]([C@@H]([C@@H]1O)O)[NH3+] C1=C(C([O-])=O)C[C@H]([C@@H]([C@@H]1O)O)[NH3+] is major microspecies at pH 7.3. Its functional parent is shikimate . It is also related to or classified as zwitterion  . It is also related to or classified as cyclohexenecarboxylate .
The molecule C(C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CC(=O)OC[C@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)[O-])O C(C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CC(=O)OC[C@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)[O-])O is A 1-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) in which the 1-acyl group is specified as arachidonoyl. It is also related to or classified as 1-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-)  .