The molecule <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)\C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O</smiles> <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)\C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O</smiles> is A major geometrical isomer of roxithromycin. It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as roxithromycin  .


The molecule <smiles>CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC3=CC=CC=C3)C(=O)OC</smiles> is a monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of methyl 4-anilino-1-(2-phenylethyl)piperidine-4-carboxylate with propanoic acid. It has a role as a mu-opioid receptor agonist, an opioid analgesic and a tranquilizing drug. It is a member of piperidines, a methyl ester, a tertiary amino compound and a tertiary carboxamide.


The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC=CC=C4F</smiles> <smiles>COCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC=CC=C4F</smiles> is (6S,7R,8R)-N-(2-fluorophenyl)-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[H][C@@]12CC[C@H](OS([O-])(=O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C</smiles> <smiles>[H][C@@]12CC[C@H](OS([O-])(=O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C</smiles> is A steroid sulfate oxoanion that is the conjugate base of testosterone sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as steroid sulfate oxoanion .


The molecule <smiles>C(CC(=O)[O-])C[NH3+]</smiles> is zwitterionic form of gamma-aminobutyric acid having an anionic carboxy group and a protonated amino group. It is a tautomer of a gamma-aminobutyric acid.


The molecule <smiles>O=C1C2=C(OC(=C1)C)O[C@]3(CC[C@H]4[C@]([C@@H]3C2)(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C</smiles> <smiles>O=C1C2=C(OC(=C1)C)O[C@]3(CC[C@H]4[C@]([C@@H]3C2)(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C</smiles> is Chevalone E. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)CC4CCCCC4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is N-[(3S,9R,10R)-9-[[cyclohexylmethyl(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]-4-methoxybenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(C(=O)[O-])C(CC(=O)[O-])(C(=O)O)O</smiles> is a citrate(2-) that is the dianion obtained by the deprotonation of the terminal carboxy groups of citric acid. It is a conjugate base of a 3,4-dicarboxy-3-hydroxybutanoate. It is a tautomer of a 2-(carboxymethyl)-2-hydroxysuccinate.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=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</smiles> is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (11Z,14Z,17Z,20Z)-3-oxohexacosatetraenoyl-CoA; major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-) and a very long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of an (11Z,14Z,17Z,20Z)-3-oxohexacosatetraenoyl-CoA.


The molecule <smiles>S(OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]3CO)O[C@H]([C@@H](NC(=O)C)CO)[C@@H](O)[C@H](O)CO)O[C@@H]([C@@H]2O)CO)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)(O)(=O)=O</smiles> <smiles>S(OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]3CO)O[C@H]([C@@H](NC(=O)C)CO)[C@@H](O)[C@H](O)CO)O[C@@H]([C@@H]2O)CO)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)(O)(=O)=O</smiles> is [(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .


The molecule <smiles>N[C@@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> <smiles>N[C@@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is an adenosine that is the the delta-(5'-adenosyl) derivative of ornithine. It has the role of antimicrobial agent . It has the role of antifungal agent . Its functional parent is L-ornithine . It is also related to or classified as adenosines , non-proteinogenic alpha-amino acid .


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)O)CO)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 a branched amino tetrasaccharide comprising N-acetyl-beta-D-glucosamine at the reducing end with a N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 4-position. It has a role as an epitope.


The molecule <smiles>CC1=CC(=C2C(=CC3=CC(=O)C=C(C3=C2O)O)O1)O</smiles> is a member of the class of benzochromenones that is 4H-benzo[g]chromen-4-one carrying a methyl group at position 2 and a hydroxy group at positions 5, 6 and 8, respectively. It has a role as a plant metabolite. It is a benzochromenone, a member of phenols, a naphtho-gamma-pyrone and a heptaketide. It is a conjugate acid of a norrubrofusarin(1-).


The molecule <smiles>CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC(O1)O)O)C/C=C\\CCCC(=O)[O-])O</smiles> is a thromboxane anion that is the conjugate base of thromboxane B2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a thromboxane B2.


The molecule <smiles>C1CC(C1)C(=O)N2CC3(C2)[C@H]([C@@H](N3C(=O)C4=CC=CC=N4)CO)C5=CC=CC=C5</smiles> <smiles>C1CC(C1)C(=O)N2CC3(C2)[C@H]([C@@H](N3C(=O)C4=CC=CC=N4)CO)C5=CC=CC=C5</smiles> is cyclobutyl-[(2R,3S)-2-(hydroxymethyl)-1-[oxo(2-pyridinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCN(C[C@H]1[C@H]([C@@H](N1C(=O)COC)CO)C2=CC=CC=C2)S(=O)(=O)C</smiles> <smiles>CCN(C[C@H]1[C@H]([C@@H](N1C(=O)COC)CO)C2=CC=CC=C2)S(=O)(=O)C</smiles> is N-ethyl-N-[[(2R,3R,4R)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-2-azetidinyl]methyl]methanesulfonamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>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](COP(=O)([O-])OC[C@@H]([C@@H]([C@@H](CO)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyanionic polymer obtained by deprotonation of the phosphate and diphosphate groups of 4-O-({poly[2-N-acetyl-alpha-D-glucosaminyl-1-D-ribitylphosphonato]}-di{[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 an organophosphate oxoanion and a polyanionic polymer.


The molecule <smiles>CSC[C@@H](C(=O)O)N</smiles> is a cysteine derivative that is L-cysteine in which the hydrogen attached to the sulfur is replaced by a methyl group. It has a role as a human urinary metabolite and a plant metabolite. It is a tautomer of a S-methylcysteine zwitterion.


The molecule <smiles>CN1CC[C@@H]2CC[C@@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> <smiles>CN1CC[C@@H]2CC[C@@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> is LSM-42066. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1C(=O)N(C[C@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> <smiles>C[C@@H]1C(=O)N(C[C@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> is LSM-42062. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CC[C@@H](C(C)C)OS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a steroid sulfate that is (24S)-24-hydroxycholesterol carrying a single sulfo substituent at the O-24 position. It is a steroid sulfate and a 3beta-hydroxy steroid. It derives from a (24S)-24-hydroxycholesterol. It is a conjugate acid of a (24S)-hydroxycholesterol 24-sulfate(1-).


The molecule <smiles>CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(C[C@@H](CC3(C)C)O)C)O</smiles> is a meroterpenoid that is ferruginol substituted by a beta-hydroxy group at position 6. It has been isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a meroterpenoid, a carbotricyclic compound and a member of phenols. It derives from a ferruginol.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a glycosylfucose consisting of an alpha-D-glucopyranose residue and an alpha-L-fucopyranose residue joined in sequence by a (1->4) glycosidic bond. It derives from an alpha-L-fucose and an alpha-D-glucose.


The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)[O-])O)[C@@H](C[NH3+])O)O)O</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 8-amino-3,8-dideoxy-alpha-D-manno-octulosonic acid; major species at pH 7.3. It is a tautomer of an 8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid.


The molecule <smiles>CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCCC(C([C@@H]([C@H](C)N)O)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O</smiles> is a fumonisin with formula C34H59NO14, originally isolated from Aspergillus niger and also found in unprocessed coffee beans. It has a role as an Aspergillus metabolite. It is a fumonisin, a triol and a primary amino compound.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> is 1-[(3S,9R,10R)-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-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C\\CCC(=O)[O-])O</smiles> is an acyl-CoA oxoanion arising from deprotonation of phosphate, diphosphate and carboxylic acid functions of 2,3-dehydroadipyl-CoA. It is a conjugate base of a (Z)-2,3-dehydroadipoyl-CoA.


The molecule <smiles>Nc1nc(N)nc(Nc2cc(cc3cc(c(\N=N\c4ccccc4S(O)(=O)=O)c(O)c23)S(O)(=O)=O)S(O)(=O)=O)n1</smiles> <smiles>Nc1nc(N)nc(Nc2cc(cc3cc(c(\N=N\c4ccccc4S(O)(=O)=O)c(O)c23)S(O)(=O)=O)S(O)(=O)=O)n1</smiles> is A triamino-1,3,5-triazine having a polysubstituted naphthalene group attached to one of the exocyclic nitrogens. It has the role of dye . It has the role of epitope . It is also related to or classified as triamino-1,3,5-triazine , aminonaphthalenesulfonic acid , monoazo compound .


The molecule <smiles>C1=CC(=C(C=C1CC[NH3+])[N+](=O)[O-])[O-]</smiles> is a zwitterion obtained by transfer of a proton from the phenol to the amino group of 3-nitrotyramine; major species at pH 7.3 It is a tautomer of a 3-nitrotyramine.


The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5</smiles> <smiles>CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5</smiles> is (6S,7R,8S)-4-[1,3-benzodioxol-5-yl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC)O</smiles> is a sphingomyelin d18:1 in which the N-acyl group is specified as (15Z)-tetracosenoyl. It has a role as a mouse metabolite. It is a sphingomyelin 42:2, a sphingomyelin d18:1 and a N-tetracosenoylsphingosine-1-phosphocholine. It derives from a (15Z)-tetracosenoic acid.


The molecule <smiles>C[C@@H](N[C@@H](NCC(O)O)Nc1ccc(CN)cc1)c1ccccc1</smiles> <smiles>C[C@@H](N[C@@H](NCC(O)O)Nc1ccc(CN)cc1)c1ccccc1</smiles> is an optically active tetramine epitope consisting of three separate amino substituents attached to a central carbon. It has the role of epitope .  It is also related to or classified as aldehyde hydrate  . It is also related to or classified as tetramine .


The molecule <smiles>C1=CC(=C(C=C1C2=C(C=C(C=C2)F)F)C(=O)O)O</smiles> is an organofluorine compound comprising salicylic acid having a 2,4-difluorophenyl group at the 5-position. It has a role as a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is an organofluorine compound and a monohydroxybenzoic acid. It derives from a salicylic acid and a 1,3-difluorobenzene.


The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4CCCC4</smiles> <smiles>COCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4CCCC4</smiles> is (8R,9S,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@H](C(=O)O)OP(=O)(O)OC[C@H]([C@H]([C@H](CN1C2=CC(=O)C=CC2=CC3=C1NC(=O)NC3=O)O)O)O</smiles> is the fragment of coenzyme F420 remaining after formal hydrolytic removal of all of the glutamate residues. It is a monocarboxylic acid, a dialkyl phosphate, a ribitol phosphate and a member of pyrimidoquinolines. It derives from a 2-phospho-L-lactic acid. It is a conjugate acid of a F420-0(2-) and a F420-0(3-).


The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OS(=O)(=O)O)O)OS(=O)(=O)O</smiles> is a quercetin bissulfate having the sulfo groups at the 3- and 4'-positions. It is a trihydroxyflavone and a quercetin bissulfate. It is a conjugate acid of a quercetin-7-olate 3,4'-bissulfate(3-).


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)CC3CCCCC3</smiles> <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)CC3CCCCC3</smiles> is 1-[(3R,9R,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]-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>CCCC(C)CCCC(C)CCCC(C)CCCC(C)C</smiles> is a long-chain alkane that is heptadecane substituted by methyl groups at positions 2, 6, 10 and 14. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of a heptadecane.


The molecule <smiles>CCCCC/C=C\\C/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</smiles> is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z,12Z,15Z,18Z)-3-oxotetracosatetraenoyl-CoA. It is a conjugate base of a (9Z,12Z,15Z,18Z)-3-oxotetracosatetraenoyl-CoA.


The molecule <smiles>C(CC(=O)N)[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)N</smiles> is a dipeptide formed from two L-glutamine residues. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-glutamine.


The molecule <smiles>C[C@@H]1C(=O)N(CC[C@H]2CC[C@@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> <smiles>C[C@@H]1C(=O)N(CC[C@H]2CC[C@@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> is LSM-42064. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12CC[C@H](OS([O-])(=O)=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3CC[C@@]21[H]</smiles> <smiles>[H][C@@]12CC[C@H](OS([O-])(=O)=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3CC[C@@]21[H]</smiles> is A steroid sulfate oxoanion obtained by deprotonation of the sulfo group of 17beta-estradiol 17-sulfate; major species at pH 7.3. It is also related to or classified as estrane conjugate , steroid sulfate oxoanion .


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=CC=C4</smiles> <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=CC=C4</smiles> is N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)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>C1C=C[C@@H]2[C@H]1[C@@H](NC3=C2C=C(C=C3F)F)C4=CN=CC=C4</smiles> is a 6,8-difluoro-4-(pyridin-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline that has 3aS,4R,9bR configuration. It is the most active stereoisomer of golgicide A. It has a role as a cis-Golgi ArfGEF GBF inhibitor. It is an enantiomer of a (3aR,4S,9bS)-golgicide A.


The molecule <smiles>O=C1C2=C(O)C=C(OC)C(=C2[C@H](O)[C@@H]3[C@@H]1CO[C@](C3)(O)C)O</smiles> <smiles>O=C1C2=C(O)C=C(OC)C(=C2[C@H](O)[C@@H]3[C@@H]1CO[C@](C3)(O)C)O</smiles> is (3R,4aS,5R,10aR)-3,5,6,9-tetrahydroxy-7-methoxy-3-methyl-4,4a,5,10a-tetrahydro-1H-benzo[g]isochromen-10-one. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1=CC2=C(C=C1Cl)C3=CC(=C(C=C3O2)O)Cl</smiles> is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by chloro groups at positions 2 and 8 and a hydroxy group at position 3. It is a member of dibenzofurans, an organochlorine compound and a member of phenols. It derives from a hydride of a dibenzofuran.


The molecule <smiles>CC(=O)N1[C@@H]([C@@H](C12CN(C2)C(=O)C3=CC=CC=N3)C4=CC=CC=C4)CO</smiles> <smiles>CC(=O)N1[C@@H]([C@@H](C12CN(C2)C(=O)C3=CC=CC=N3)C4=CC=CC=C4)CO</smiles> is 1-[(2S,3S)-2-(hydroxymethyl)-6-[oxo(2-pyridinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COS(=O)(=O)O)O)C)O</smiles> is a steroid sulfate obtained by the formal condensation of hydroxy group at position 21 of cortisol with sulfuric acid. It has a role as a human metabolite. It is a steroid sulfate, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a tertiary alpha-hydroxy ketone and a cortisol ester. It is a conjugate acid of a cortisol 21-sulfate(1-).


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)CC3CC3</smiles> <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)CC3CC3</smiles> is N-[(3R,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]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCC(CC)[C@H](C1=CC=C(C=C1)NC2=NC3=CC=CC=C3S2)N4C=NC=N4</smiles> is an N-{4-[2-ethyl-1-(1H-1,2,4-triazol-1-yl)butyl]phenyl}-1,3-benzothiazol-2-amine that is the (R)-enantiomer of talarozole. The racemate is used for the treatment of keratinization disorders, psoriasis and acne. It is an enantiomer of a (S)-talarozole.


The molecule <smiles>CCCCCCC(C/C=C\\CCCCCCCC(=O)O)OP(=O)(O)O</smiles> is a carboxyalkyl phosphate that is (9Z)-octadecenoic (oleic) acid carrying a phosphonooxy substituent at position 12. It derives from an oleic acid. It is a conjugate acid of a (9Z)-12-(phosphonooxy)octadecenoate(3-).


The molecule <smiles>CC1(C2=C(C=CC(=C2)S(=O)(=O)[O-])[N+](=C1/C=C/C=C/3\\C(C4=C(N3CCCCCC(=O)ON5C(=O)CCC5=O)C=CC(=C4)S(=O)(=O)[O-])(C)C)CCCCCC(=O)ON6C(=O)CCC6=O)C</smiles> is an organosulfonate oxoanion that is the conjugate base of Cy3-bifunctional dye zwitterion. It is a Cy3 dye and an organosulfonate oxoanion. It is a conjugate base of a Cy3-bifunctional dye zwitterion.


The molecule <smiles>C[C@H](O)CP(O)([O-])=O</smiles> <smiles>C[C@H](O)CP(O)([O-])=O</smiles> is the organophosphate oxoanion that is the anion formed from (S)-2-hydroxypropylphosphonic acid by loss of a single proton from the phosphate group; the major microspecies at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[N+](C)(C)C[C@H](CC(=O)O)O</smiles> is a carnitinium that is the conjugate acid of (S)-carnitine. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a (S)-carnitine. It is an enantiomer of a (R)-carnitinium.


The molecule <smiles>[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3C[NH+](C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O</smiles> <smiles>[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3C[NH+](C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O</smiles> is A tertiary ammonium ion that is conjugate acid of ergotamine resulting from the protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of ergotamine . It is also related to or classified as tertiary ammonium ion  .


The molecule <smiles>C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COP(=O)([O-])[O-])O)CCC4=CC(=O)C=C[C@]34C)O</smiles> is a steroid phosphate oxoanion which is the dianion obtained by the deprotonation of the phosphate OH groups of prednisolone phosphate. It is a conjugate base of a prednisolone phosphate.


The molecule <smiles>C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO</smiles> is N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC1=CC(=CC(=O)O1)O</smiles> is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and nonadecyl groups respectively. It is a member of 2-pyranones and a heteroaryl hydroxy compound.


The molecule <smiles>C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)O[C@H]4CC[C@@H]([C@@H](O4)C)N(C)C</smiles> is a macrolide antibiotic produced by various Streptomyces species that is used to treat toxoplasmosis and various other infections of soft tissues. It has a role as a bacterial metabolite, an antibacterial drug and an antimicrobial agent. It is a macrolide, an ether, an aldehyde, a disaccharide derivative and a tertiary amino compound.


The molecule <smiles>S(OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)CO)O[C@@H]3[C@@H](NC(=O)C)[C@H](O[C@@H]([C@@H]3O)CO)O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)(O)(=O)=O</smiles> <smiles>S(OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)CO)O[C@@H]3[C@@H](NC(=O)C)[C@H](O[C@@H]([C@@H]3O)CO)O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)(O)(=O)=O</smiles> is [(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .


The molecule <smiles>CC1=C(C=CC=C1O)C(=O)N[C@@H](CSC2=CC=CC=C2)[C@@H](C[NH+]3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O</smiles> is an organic cation obtained by protonation of the tertiary amino group of nelfinavir. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a nelfinavir.


The molecule <smiles>CN1CC[C@@H]2CC[C@@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(CCCC1=O)C)OC</smiles> <smiles>CN1CC[C@@H]2CC[C@@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(CCCC1=O)C)OC</smiles> is LSM-42135. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C2C=CC=CC2=C1</smiles> is an aromatic hydrocarbon comprising two fused benzene rings. It occurs in the essential oils of numerous plant species e.g. magnolia. It has a role as a volatile oil component, a plant metabolite, an environmental contaminant, a carcinogenic agent, a mouse metabolite and an apoptosis inhibitor. It is an ortho-fused bicyclic arene and a member of naphthalenes.


The molecule <smiles>C/C=C(\\C)/C(=O)OC[C@@]12[C@H](CCC[C@@]1(CCl)O)[C@@]([C@@H](C[C@@H]2OC(=O)C)C)(C)CCC3=CC(=O)OC3</smiles> is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, a butenolide, an acetate ester, an enoate ester, an organochlorine compound and a tertiary alcohol.


The molecule <smiles>COCC(=O)NC[C@@H]1[C@H]([C@@H](N1C(=O)C2CC2)CO)C3=CC=C(C=C3)C4=CCCC4</smiles> <smiles>COCC(=O)NC[C@@H]1[C@H]([C@@H](N1C(=O)C2CC2)CO)C3=CC=C(C=C3)C4=CCCC4</smiles> is N-[[(2S,3R,4R)-3-[4-(1-cyclopentenyl)phenyl]-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-methoxyacetamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)OC)OC)OC</smiles> is a benzylisoquinoline alkaloid that is (R)-tetrahydropapaverine in which the amino hydrogen has been replaced by a methyl group It is a polyether, a benzylisoquinoline alkaloid, a benzyltetrahydroisoquinoline, an aromatic ether and a tertiary amino compound. It derives from a (R)-tetrahydropapaverine. It is a conjugate base of a (R)-laudanosine(1+).


The molecule <smiles>[H]C(=O)\C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C</smiles> <smiles>[H]C(=O)\C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C</smiles> is A retinal in which the double bond alpha- to the aldehyde group has cis configuration, whilst the remaining acyclic double bonds have trans configuration. It has the role of human metabolite . It is also related to or classified as retinal  .


The molecule <smiles>CN1CCCCN2[C@@H](C1)[C@H]([C@@H]2CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC</smiles> <smiles>CN1CCCCN2[C@@H](C1)[C@H]([C@@H]2CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC</smiles> is [(8R,9R,10R)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C([C@@H](C(=O)[O-])[NH3+])NC(=O)/C=C/C(=O)N</smiles> is an L-alpha-amino acid zwitterion that results from the transfer of a proton from the carboxylic acid group to the alpha-amino group of N(3)-fumaramoyl-(S)-2,3-diaminopropanoic acid; major species at pH 7.3. It is a tautomer of a N(3)-fumaramoyl-(S)-2,3-diaminopropanoic acid.


The molecule <smiles>[Ba++].CC([O-])=O.CC([O-])=O</smiles> <smiles>[Ba++].CC([O-])=O.CC([O-])=O</smiles> is an acetate salt in which the cationic component is barium(2+). It has the role of catalyst . It has the role of mordant . It is also related to or classified as organic barium salt , acetate salt .


The molecule <smiles>[H+].CN1C(=C(C2=C1N=CC=C2)/C=C/C(=O)N3CCC4=CC(=C(C=C4C3)OC)OC)C5=CC=CC=C5</smiles> is an ammonium ion resulting from the addition of a proton to the free base of SIS3. It is a conjugate acid of a SIS3 free base.


The molecule <smiles>C1CC1CC(=O)N2CC3(C2)[C@H]([C@H](N3CC4=CC=CC=N4)CO)C5=CC=CC=C5</smiles> <smiles>C1CC1CC(=O)N2CC3(C2)[C@H]([C@H](N3CC4=CC=CC=N4)CO)C5=CC=CC=C5</smiles> is 2-cyclopropyl-1-[(2S,3S)-2-(hydroxymethyl)-3-phenyl-1-(2-pyridinylmethyl)-1,6-diazaspiro[3.3]heptan-6-yl]ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>Nc1ncnc2N(N[C@H](I)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2N(N[C@H](I)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is 5-iodo-5,6-dihydro-6-azatubercidin. It is also related to or classified as N-glycosyl compound  . It is also related to or classified as organoiodine compound  . It is also related to or classified as pyrazolopyrimidine .


The molecule <smiles>CC[C@H](C)C[C@H](C)C(=O)C1=C(C(=CNC1=O)C2=CC=C(C=C2)O)O</smiles> is 2-Pyridone carrying as substituents a branched dimethylhexanoyl group, a hydroxy group and a p-hydroxyphenyl group at C-3, -4 and -5 respectively. Secondary metabolite produced by Aspergillus spp. It has a role as a fungal metabolite. It is a pyridone and a polyketide.


The molecule <smiles>[Ba++].[O-][N+]([O-])=O.[O-][N+]([O-])=O</smiles> <smiles>[Ba++].[O-][N+]([O-])=O.[O-][N+]([O-])=O</smiles> is an inorganic nitrate salt of barium. It is also related to or classified as inorganic barium salt , inorganic nitrate salt .


The molecule <smiles>CCCNC(=O)N1CC2(C1)[C@@H]([C@@H](N2CC3=CC=CC=N3)CO)C4=CC=CC=C4</smiles> <smiles>CCCNC(=O)N1CC2(C1)[C@@H]([C@@H](N2CC3=CC=CC=N3)CO)C4=CC=CC=C4</smiles> is (2R,3R)-2-(hydroxymethyl)-3-phenyl-N-propyl-1-(2-pyridinylmethyl)-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a phytosterol consisting of ergostane having double bonds at the 5,6-, 7,8- and 22,23-positions as well as a 3beta-hydroxy group. It has a role as a fungal metabolite and a Saccharomyces cerevisiae metabolite. It is a 3beta-sterol, an ergostanoid and a member of phytosterols.


The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC=CC=C4F</smiles> <smiles>COCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC=CC=C4F</smiles> is (6S,7S,8S)-N-(2-fluorophenyl)-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C(C[NH3+])C(=O)N</smiles> is conjugate acid of beta-alaninamide arising from protonation of the beta-amino group. It is a conjugate acid of a beta-alaninamide.


The molecule <smiles>CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)N1CCOCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)C(F)(F)F</smiles> <smiles>CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)N1CCOCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)C(F)(F)F</smiles> is N-[4-(morpholin-4-ylcarbonyl)benzoyl]-L-valyl-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]-L-prolinamide. It is also related to or classified as organofluorine compound  . It is also related to or classified as morpholines , N-acylpyrrolidine , pyrrolidinecarboxamide , L-proline derivative .


The molecule <smiles>CC1=C(C(CCC1=O)(C)C)/C=C/C(=C\\C=C\\C(=C\\C(=O)O)\\C)/C</smiles> is a retinoid that consists of 9-cis-retinoic acid bearing an oxo substituent at position 4 on the cyclohexenyl ring. It has a role as a human xenobiotic metabolite. It is a retinoid and an enone. It derives from a 9-cis-retinoic acid. It is a conjugate acid of a 9-cis-4-oxoretinoate.


The molecule <smiles>C1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O</smiles> is a glycosyloxyflavone that is apigenin with a 6-O-beta-D-arabinopyranosyl-beta-D-glucopyranosyl moiety attached at position 7 via a glycosidic linkage. It has a role as a metabolite. It is a disaccharide derivative, a glycosyloxyflavone and a dihydroxyflavone. It derives from an apigenin.


The molecule <smiles>CC(CCCC(C)CCCC(C)CO)CCCC(C)CC(=O)[O-]</smiles> is an omega-hydroxy fatty acid anion that is the conjugate base of omega-hydroxyphytanic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a methyl-branched fatty acid anion, a branched-chain saturated fatty acid anion and a long-chain fatty acid anion. It derives from a phytanate. It is a conjugate base of an omega-hydroxyphytanic acid.


The molecule <smiles>CCCCCCCCCCCCC(=O)CC(=O)CCCCC</smiles> is a beta-diketone that is icosane in which the methylene hydrogens at positions 6 and 8 have been replaced by oxo groups. It has a role as a mouse metabolite and a rat metabolite. It derives from a hydride of an icosane.


The molecule <smiles>CCC(=O)N1CC2(C1)[C@H]([C@H](N2C(=O)COC)CO)C3=CC=C(C=C3)C4=CCCC4</smiles> <smiles>CCC(=O)N1CC2(C1)[C@H]([C@H](N2C(=O)COC)CO)C3=CC=C(C=C3)C4=CCCC4</smiles> is 1-[(2S,3S)-3-[4-(1-cyclopentenyl)phenyl]-2-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-1,6-diazaspiro[3.3]heptan-6-yl]-1-propanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> is A glycosylfucose consisting of a beta-D-glucopyranose residue and a beta-L-fucopyranose residue joined in sequence by a (1->3) glycosidic bond. Its functional parent is beta-D-glucose . Its functional parent is beta-L-fucose . It is also related to or classified as glycosylfucose .


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)C(=O)[O-]</smiles> is conjugate base of 2-oxophytanic acid. It is a 2-oxo monocarboxylic acid anion and a long-chain fatty acid anion. It derives from a hexadecanoic acid and a hexadecanoate. It is a conjugate base of a 2-oxophytanic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O</smiles> is an artificial glycosphingolipid composed of the ceramide mimetic C182L (CHEBI:190504) bound to a beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->6)]-D-GlcNAc oligosaccharide via a beta-linkage. It has the role of epitope . Its functional parent is N-(1-hydroxyoctadecan-2-yl)tetracosanamide . Its functional parent is alpha-L-Fucp-(1->6)-[beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)]-beta-D-GlcNAc . It is also related to or classified as artificial glycosphingolipid .


The molecule <smiles>CCCNC(=O)N(C)C[C@H]1[C@@H]([C@H](N1C(=O)C2=CC=CC=C2)CO)C3=CC=CC=C3</smiles> <smiles>CCCNC(=O)N(C)C[C@H]1[C@@H]([C@H](N1C(=O)C2=CC=CC=C2)CO)C3=CC=CC=C3</smiles> is 1-[[(2R,3S,4S)-1-benzoyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-1-methyl-3-propylurea. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1C(=CC=CN1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N</smiles> is an NADP obtained by formal reduction of the 1,2-position in the pyridine ring of beta-NADP. It is a NADP and a NAD(P)H. It is a conjugate acid of a 2-hydro-beta-NADP(4-).


The molecule <smiles>[CH-]1[CH-][CH-][CH-][CH-]1.[CH-]1C=CC=C1.[Fe]</smiles> is a bis(eta(5)-cyclopentadienyl)metal(II) having Fe(II) as the metal(II) species. The parent of the class of ferrocenes. It has a role as a fuel additive. It is a member of ferrocenes and a bis(eta(5)-cyclopentadienyl)metal(II).


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C</smiles> is LSM-42160. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@H]2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O</smiles> is a steroid glucosiduronic acid that is 17-epiestriol having a single beta-D-glucuronic acid residue attached at position 16. It is a beta-D-glucosiduronic acid and a steroid glucosiduronic acid. It derives from a 17-epiestriol. It is a conjugate acid of a 17-epiestriol 16-O-(beta-D-glucuronide)(1-).


The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](C[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O)OC(=O)CCC(O)=O</smiles> <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](C[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O)OC(=O)CCC(O)=O</smiles> is A steroid ester that is the O-succinoyl derivative of 11alpha-hydroxyprogesterone. Its functional parent is succinic acid . Its functional parent is 11alpha-hydroxyprogesterone .    It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as hemisuccinate , 20-oxo steroid , steroid ester , dicarboxylic acid monoester .


The molecule <smiles>CC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acyl-D-carnitine in which the acyl group specified is acetyl. It is an O-acetylcarnitine and an O-acyl-D-carnitine. It is an enantiomer of an O-acetyl-L-carnitine.


The molecule <smiles>[Ba++].[O-]C([O-])=O</smiles> <smiles>[Ba++].[O-]C([O-])=O</smiles> is an inorganic carbonate salt of barium. It is also related to or classified as inorganic barium salt , carbonate salt .


The molecule <smiles>C1=CC=C(C(=C1)NC2=NC(=NC(=N2)Cl)Cl)Cl</smiles> is a member of the class of triazenes that is dichlorotriazene in which the hydrogen is replaced by an o-chloroanilino group. A fungicide formerly used to control leaf spots and downy mildew, it is no longer approved for use within the European Union. It has a role as an antifungal agrochemical. It is a member of triazines, an organochlorine pesticide, a secondary amino compound and a member of monochlorobenzenes.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O</smiles> is a lysophosphatidylinositol 18:0(1-) that is a 1-acyl-sn-glycero-3-phospho-D-myo-inositol which has octadecanoyl as the acyl group and a free hydroxy group at position 2 of the glycerol moiety. It is a lysophosphatidylinositol 18:0(1-) and a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-). It is a conjugate base of a 1-stearoyl-sn-glycero-3-phospho-1D-myo-inositol.


The molecule <smiles>[H][C@@]1(C[C@@]2([H])[C@@H](O)[C@]3([H])C(=C)[C@H](CC[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)OC(C)=O)OC(C)=O</smiles> <smiles>[H][C@@]1(C[C@@]2([H])[C@@H](O)[C@]3([H])C(=C)[C@H](CC[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)OC(C)=O)OC(C)=O</smiles> is A taxane diterpenoid that is taxusin substituted by a hydroxy group at position 2alpha. It has the role of plant metabolite . Its functional parent is taxusin . It is also related to or classified as secondary alcohol  .  It is also related to or classified as acetate ester  . It is also related to or classified as carbotricyclic compound , taxane diterpenoid .


The molecule <smiles>OC[C@H]1OC(OC2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(OC2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A glycosyl glycoside D-xylopyraonse and D-glucopyranose joined by a (1<->1) glycosidic linkage. Its functional parent is D-glucopyranose . Its functional parent is D-xylopyranose . It is also related to or classified as glycosyl glycoside .


The molecule <smiles>COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O</smiles> is a glycosyloxyflavone that is chrysoeriol in which the hydroxyl hydrogen at position 7 is replaced by a gentiobiosyl moiety. It has a role as a metabolite. It is a monomethoxyflavone, a dihydroxyflavone, a disaccharide derivative, a gentiobioside and a glycosyloxyflavone. It derives from a 4',5,7-trihydroxy-3'-methoxyflavone.


The molecule <smiles>COCC(=O)NC[C@H]1[C@H]([C@H](N1C(=O)C2CC2)CO)C3=CC=C(C=C3)C4=CCCC4</smiles> <smiles>COCC(=O)NC[C@H]1[C@H]([C@H](N1C(=O)C2CC2)CO)C3=CC=C(C=C3)C4=CCCC4</smiles> is N-[[(2R,3R,4S)-3-[4-(1-cyclopentenyl)phenyl]-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-methoxyacetamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C([C@H]1NCCC1)(=O)NCC(O)=O</smiles> <smiles>C([C@H]1NCCC1)(=O)NCC(O)=O</smiles> is A dipeptide consisting of glycine having an L-prolyl group attached to its alpha-amino nitrogen. It is also related to or classified as dipeptide  .


The molecule <smiles>[H][C@@]12C[C@@](C)(CC=C1C)[C@@]1(C)CCC[C@@]21C</smiles> <smiles>[H][C@@]12C[C@@](C)(CC=C1C)[C@@]1(C)CCC[C@@]21C</smiles> is A carbotricyclic compound and sesquiterpene that is 1,2,3,3a,4,5,8,8a-octahydro-4,8-methanoazulene that is substituted by methyl groups at the 3a, 4, 7 and 8a positions (the 3aR,4R,8R,8aS-diastereoisomer). It is also related to or classified as sesquiterpene  . It is also related to or classified as carbotricyclic compound .


The molecule <smiles>[H][C@@]12CCC(=C)C=C1[C@H](CC[C@H]2C)C(C)C</smiles> <smiles>[H][C@@]12CCC(=C)C=C1[C@H](CC[C@H]2C)C(C)C</smiles> is A carbobicyclic compound that is 1,2,3,4,4a,5,6,7-octahydronaphthalene which is substituted at positions 1, 4, and 7 by a propan-2-yl, methyl and methylidene groups, respectively (the 1R,4R,4aS-diastereoisomer). It is also related to or classified as sesquiterpene  . It is also related to or classified as carbobicyclic compound .


The molecule <smiles>[H][C@@]12CC=C(C)C=C1[C@H](CC[C@H]2C)C(C)C</smiles> <smiles>[H][C@@]12CC=C(C)C=C1[C@H](CC[C@H]2C)C(C)C</smiles> is A carbobicyclic compound that is 1,2,3,4,4a,5-hexahydronaphthalene which is substituted at position 1 by a propan-2-yl group and at positions 4 and 7 by methyl groups (the 1R,4R,4aS-diastereoisomer). It is also related to or classified as sesquiterpene  . It is also related to or classified as carbobicyclic compound .


The molecule <smiles>OC1CCC(NC1)C(O)=O</smiles> <smiles>OC1CCC(NC1)C(O)=O</smiles> is A  piperidinemonocarboxylic acid that is pipecolic acid with a hydroxy substituent at position 5. It has the role of metabolite . Its functional parent is pipecolic acid . It is also related to or classified as piperidinemonocarboxylic acid .


The molecule <smiles>[H][C@]12C=C(C)CC[C@@]1(O)[C@@H](C)CC[C@@H]2C(C)C</smiles> <smiles>[H][C@]12C=C(C)CC[C@@]1(O)[C@@H](C)CC[C@@H]2C(C)C</smiles> is A carbobicyclic compound that is cis-decalin substituted by a propan-2-yl group at position 1, methyl groups at position 4 and 7, and a hydroxy group at position 4a, and containing a double bond between positions 7 and 8 (the 1R,4S,4aR,8aS diastereoisomer).   It is also related to or classified as tertiary alcohol  . It is also related to or classified as octahydronaphthalenes , sesquiterpenoid .


The molecule <smiles>[H][C@]12C=C(C)CC=C1[C@@H](C)CC[C@@H]2C(C)C</smiles> <smiles>[H][C@]12C=C(C)CC=C1[C@@H](C)CC[C@@H]2C(C)C</smiles> is A sesquiterpene that is 1,6-dimethyl-4-(propan-2-yl)naphthalene in which the naphthalene ring has been hydrogenated at the 1, 2, 3, 4, 4a and 7 positions (the 1S,4R,4aS diastereoisomer). It is also related to or classified as sesquiterpene  . It is also related to or classified as carbobicyclic compound .


The molecule <smiles>CC(C)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> <smiles>CC(C)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> is A C5-acylcarnitine having isovaleryl as the acyl substituent. It has the role of human metabolite . Its functional parent is isovaleric acid . It is also related to or classified as C5-acylcarnitine  .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O</smiles> is A menaquinol whose structure comprises a 2-methylbenzohydroquinone nucleus and a side chain of eight isoprenoid units. It has the role of electron donor . It is also related to or classified as menaquinol  .


The molecule <smiles>C[Te]([O-])(=O)=O</smiles> <smiles>C[Te]([O-])(=O)=O</smiles> is A tellurium oxoanion that is the conjugate base of methanetelluronic acid. It is also related to or classified as tellurium oxoanion .


The molecule <smiles>COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O</smiles> <smiles>COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O</smiles> is A ubiquinone whose structure comprises a 2,3-dimethoxy-5-methylbenzoquinone nucleus (common to all ubiquinones) and a side chain of eight isoprenoid units. It has the role of biomarker . It is also related to or classified as ubiquinones  .


The molecule <smiles>[NH3+]CC(=O)N1CCC[C@H]1C([O-])=O</smiles> <smiles>[NH3+]CC(=O)N1CCC[C@H]1C([O-])=O</smiles> is A peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Gly-Pro. It is also related to or classified as dipeptide zwitterion  .


The molecule <smiles>COc1c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c(O)c1OC</smiles> <smiles>COc1c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c(O)c1OC</smiles> is A ubiquinol in which the polyprenyl substituent is octaprenyl. It has the role of antineoplastic agent . It is also related to or classified as ubiquinol  . It is also related to or classified as polyprenylhydroquinone .


The molecule <smiles>CCCCCCCC\C=C/CCCC(=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</smiles> <smiles>CCCCCCCC\C=C/CCCC(=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</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (5Z)-tetradecenoyl-CoA; major species at pH 7.3. Its functional parent is (7Z)-3-oxohexadecenoyl-CoA(4-) . It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  .


The molecule <smiles>C[C@H]1CCC[C@@]2(C)CCC=CC12</smiles> <smiles>C[C@H]1CCC[C@@]2(C)CCC=CC12</smiles> is an ortho-fused bicyclic hydrocarbon with a structure consisting of decalin hydrogenated across C(7)-C(8) and with methyl groups at C(1) and C(4a) which both have S configuration. It is also related to or classified as octahydronaphthalenes , ortho-fused bicyclic hydrocarbon .


The molecule <smiles>CCCCCCCC(C)O</smiles> <smiles>CCCCCCCC(C)O</smiles> is A secondary alcohol that is nonane substituted by a hydroxy group at position 2. It has the role of pheromone . It has the role of volatile oil component . It has the role of flavouring agent . It has the role of plant metabolite . It has the role of bacterial metabolite . It has the role of rat metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as nonanol .


The molecule <smiles>CC(C)=CCC[C@@]1(C)[C@H]2CC=C(C)[C@@H]1C2</smiles> <smiles>CC(C)=CCC[C@@]1(C)[C@H]2CC=C(C)[C@@H]1C2</smiles> is A cis-alpha-bergamotene that has (S,S,S)-configuration. It has the role of plant metabolite . It is also related to or classified as cis-alpha-bergamotene  .


The molecule <smiles>CC(CCC)O</smiles> <smiles>CC(CCC)O</smiles> is A secondary alcohol that is pentane substituted by a hydroxy group at position 2. It has the role of fragrance . It has the role of polar solvent . It has the role of plant metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as pentanol .


The molecule <smiles>OC(=O)CCCC\C=C/CCCCCC[C@@H]1CCC=C1</smiles> <smiles>OC(=O)CCCC\C=C/CCCCCC[C@@H]1CCC=C1</smiles> is A 13-cyclopent-2-en-1-yltridec-6-enoic acid having R-configuration and a cis-double bond at position 6. It is also related to or classified as 13-cyclopent-2-en-1-yltridec-6-enoic acid  .


The molecule <smiles>COc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O</smiles> <smiles>COc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O</smiles> is A methoxyisoflavone that is  isoflavone substituted by a methoxy group at position 6 and hydroxy groups at positions 5, 7 and 4' respectively. It has the role of anti-inflammatory agent . It has the role of plant metabolite . Its functional parent is isoflavone .  It is also related to or classified as 7-hydroxyisoflavones  . It is also related to or classified as methoxyisoflavone .


The molecule <smiles>OC(=O)CCCCCCCCCC[C@@H]1CCC=C1</smiles> <smiles>OC(=O)CCCCCCCCCC[C@@H]1CCC=C1</smiles> is an optically active form of hydnocarpic acid having (R)-configuration. It is also related to or classified as hydnocarpic acid  .


The molecule <smiles>O.[H][C@]12C[C@@H](C#N)N(C(=O)[C@@H](N)C34CC5CC(CC(O)(C5)C3)C4)[C@@]1([H])C2</smiles> <smiles>O.[H][C@]12C[C@@H](C#N)N(C(=O)[C@@H](N)C34CC5CC(CC(O)(C5)C3)C4)[C@@]1([H])C2</smiles> is A hydrate that is the monohydrate form of anhydrous saxagliptin. Used for the treatment of Type II diabetes. It has the role of hypoglycemic agent . It has the role of EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor . It is also related to or classified as hydrate .


The molecule <smiles>COc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)cc2oc(cc(=O)c2c1O)-c1ccccc1</smiles> <smiles>COc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)cc2oc(cc(=O)c2c1O)-c1ccccc1</smiles> is the monocarboxylic acid anion that is the conjugate base of oroxylin A 7-O-beta-D-glucuronide. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]1[C@@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]1[C@@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O</smiles> is an amino trisaccharide consisting of N-acetyl-alpha-D-glucosamine, beta-D-galactose and N-acetyl-D-galactosamine residues linked sequentially (1->4) and (1->3). It has the role of epitope . It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>[H]C(CCCCCCC1CCC=C1)=C([H])CCCCC(O)=O</smiles> <smiles>[H]C(CCCCCCC1CCC=C1)=C([H])CCCCC(O)=O</smiles> is A cyclopentenyl fatty acid composed of 6-tridecenoic acid having a 2-cyclopentenyl ring at position 13. It is also related to or classified as long-chain fatty acid  . It is also related to or classified as cyclopentenyl fatty acid , polyunsaturated fatty acid .


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](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O</smiles> <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](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O</smiles> is A linear amino trisaccharide comprising N-acetyl-alpha-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (1->3) and (1->4). It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>OC(=O)CCCCCCCCCCC1CCC=C1</smiles> <smiles>OC(=O)CCCCCCCCCCC1CCC=C1</smiles> is A cyclopentenyl fatty acid consisting of undecanoic acid having a cyclopent-2-enyl group at the 11-position. It is also related to or classified as long-chain fatty acid  . It is also related to or classified as cyclopentenyl fatty acid , monounsaturated fatty acid .


The molecule <smiles>O[C@@H]1O[C@H](CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1O[C@H](CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A glycosylgalactose consisting of beta-D-galactose substituted on O-6 with a beta-D-glucopyranuronosyl (beta-D-glucopyranosyluronic acid) group. It has the role of epitope . It is also related to or classified as glycosylgalactose .


The molecule <smiles>COc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc2oc(cc(=O)c2c1O)-c1ccccc1</smiles> <smiles>COc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc2oc(cc(=O)c2c1O)-c1ccccc1</smiles> is the glycosyloxyflavone which is the 7-O-glucuronide of oroxylin A. It has the role of plant metabolite . Its functional parent is oroxylin A . It is a conjugate acid of oroxylin A 7-O-beta-D-glucuronate .  It is also related to or classified as monomethoxyflavone  .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as beta-D-glucosiduronic acid , monohydroxyflavone , monosaccharide derivative .


The molecule <smiles>Oc1cccc(OS(O)(=O)=O)c1</smiles> <smiles>Oc1cccc(OS(O)(=O)=O)c1</smiles> is an aryl sulfate that is resorcinol with one of the two hydroxy groups substituted by a sulfo group. Its functional parent is resorcinol . It is also related to or classified as phenols  . It is also related to or classified as aryl sulfate .


The molecule <smiles>COc1c(O)cc2oc(cc(=O)c2c1O)-c1ccccc1</smiles> <smiles>COc1c(O)cc2oc(cc(=O)c2c1O)-c1ccccc1</smiles> is A dihydroxy- and monomethoxy-flavone in which the hydroxy groups are positioned at C-5 and C-7 and the methoxy group is at C-6. It has the role of antineoplastic agent . It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It is a conjugate acid of oroxylin A(1-) . It is also related to or classified as monomethoxyflavone  . It is also related to or classified as dihydroxyflavone .


The molecule <smiles>[O-]C(=O)c1cnccn1</smiles> <smiles>[O-]C(=O)c1cnccn1</smiles> is A monocarboxylic acid anion that is the conjugate base of pyrazine-2-carboxylic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O[C@H]2O[C@H](COP([O-])(=O)O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O[C@H]2O[C@H](COP([O-])(=O)O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O</smiles> is an organophosphate oxoanion that results from the removal of a proton from the phosphate group of 3-O-(6-O-alpha-D-xylosylphospho-alpha-D-mannopyranosyl)-alpha-D-mannopyranose. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C=1C(=CC=NC1)CC(NCC(O)=O)=O</smiles> <smiles>C=1C(=CC=NC1)CC(NCC(O)=O)=O</smiles> is an N-acylglycine in which the acyl group is specified as 4-pyridylacetyl. It is also related to or classified as N-acylglycine  . It is also related to or classified as pyridines .


The molecule <smiles>OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O[C@H]2O[C@H](COP(O)(=O)O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O[C@H]2O[C@H](COP(O)(=O)O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O</smiles> is A xylose phosphate that is 3-O-(6-O-phosphono-alpha-D-mannopyranosyl)-alpha-D-mannopyranose in which the dihydrogen phosphate group is condensed with the anomeric hydroxy group of alpha-D-xylose. It is a conjugate acid of 3-O-(6-O-alpha-D-xylosylphospho-alpha-D-mannopyranosyl)-alpha-D-mannopyranose(1-) . It is also related to or classified as xylose phosphate .


The molecule <smiles>[Ca++].O[C@H](C[C@H](O)\C=C\c1c(nc2ccccc2c1-c1ccc(F)cc1)C1CC1)CC([O-])=O.O[C@H](C[C@H](O)\C=C\c1c(nc2ccccc2c1-c1ccc(F)cc1)C1CC1)CC([O-])=O</smiles> <smiles>[Ca++].O[C@H](C[C@H](O)\C=C\c1c(nc2ccccc2c1-c1ccc(F)cc1)C1CC1)CC([O-])=O.O[C@H](C[C@H](O)\C=C\c1c(nc2ccccc2c1-c1ccc(F)cc1)C1CC1)CC([O-])=O</smiles> is the calcium salt of pitavastatin. Used for treatment of hypercholesterolemia (elevated levels of cholesterol in the blood) on patients unable to sufficiently lower their cholesterol levels by diet and exercise. It has the role of antioxidant . It is also related to or classified as calcium salt , statin (synthetic) .


The molecule <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A glycosylmannose consisting of two alpha-D-mannopyranose residues joined via a (1->3)-linkage. It is also related to or classified as glycosylmannose .


The molecule <smiles>[H][C@]12CN(C)C[C@]1([H])c1cc(Cl)ccc1Oc1ccccc21</smiles> <smiles>[H][C@]12CN(C)C[C@]1([H])c1cc(Cl)ccc1Oc1ccccc21</smiles> is A 5-chloro-2-methyl-2,3,3a,12b-tetrahydrodibenzo[2,3:6,7]oxepino[4,5-c]pyrrole in which both of the stereocentres have S configuration. It is also related to or classified as 5-chloro-2-methyl-2,3,3a,12b-tetrahydrodibenzo[2,3:6,7]oxepino[4,5-c]pyrrole  .


The molecule <smiles>C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1NC(C)=O</smiles> <smiles>C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1NC(C)=O</smiles> is A dTDP-sugar having 4-acetamido-4,6-dideoxy-D-galactose as the sugar portion. Its functional parent is dTDP-galactose . Its functional parent is 4-acetamido-4,6-dideoxy-D-galactose . It is a conjugate acid of dTDP-4-acetamido-4,6-dideoxy-D-galactose(2-) . It is also related to or classified as dTDP-sugar  .


The molecule <smiles>[H][C@@]12CN(C)C[C@@]1([H])c1cc(Cl)ccc1Oc1ccccc21</smiles> <smiles>[H][C@@]12CN(C)C[C@@]1([H])c1cc(Cl)ccc1Oc1ccccc21</smiles> is A 5-chloro-2-methyl-2,3,3a,12b-tetrahydrodibenzo[2,3:6,7]oxepino[4,5-c]pyrrole in which both of the stereocentres have R configuration. It is also related to or classified as 5-chloro-2-methyl-2,3,3a,12b-tetrahydrodibenzo[2,3:6,7]oxepino[4,5-c]pyrrole  .


The molecule <smiles>CCSSCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>CCSSCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A beta-D-galactoside comprising phenyl beta-D-galactoside having a 15-(ethyldisulfanyl)pentadecanoyl group attached at the 6-position. It is also related to or classified as beta-D-galactoside  . It is also related to or classified as organic disulfide  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>CN1CC2C(C1)c1cc(Cl)ccc1Oc1ccccc21</smiles> <smiles>CN1CC2C(C1)c1cc(Cl)ccc1Oc1ccccc21</smiles> is an organic heterotetracyclic compound that is 2,3,3a,12b-tetrahydrodibenzo[2,3:6,7]oxepino[4,5-c]pyrrole bearing methyl and chloro substituents at positions 2 and 5 respectively. It is also related to or classified as organochlorine compound  . It is also related to or classified as cyclic ether , organic heterotetracyclic compound , tertiary amino compound .


The molecule <smiles>CCSSCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](OC)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>CCSSCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](OC)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A beta-D-galactoside comprising methyl beta-D-galactoside having a 15-(ethyldisulfanyl)pentadecanoyl group attached at the 6-position. It is also related to or classified as beta-D-galactoside  . It is also related to or classified as organic disulfide  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>NCC(=O)NCC(=O)NCCCC[C@H](N)C(O)=O</smiles> <smiles>NCC(=O)NCC(=O)NCCCC[C@H](N)C(O)=O</smiles> is an L-alpha-amino acid consisting of L-lysine, to the epsilon amino group of which is attached a glycylglycine dipeptide through an isopeptide bond. It is also related to or classified as non-proteinogenic L-alpha-amino acid .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC(=O)CCCCCCCCCCCCCCSSCC)[C@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC(=O)CCCCCCCCCCCCCCSSCC)[C@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C</smiles> is A cholesteryl 6-O-acyl-beta-D-galactoside having 15-(ethyldisulfanyl)pentadecanoyl as the 6-O-acyl group. It is also related to or classified as organic disulfide  . It is also related to or classified as cholesteryl 6-O-acyl-beta-D-galactoside  .


The molecule <smiles>[H][C@]12C[NH+](C)C[C@]1([H])c1cc(Cl)ccc1Oc1ccccc21</smiles> <smiles>[H][C@]12C[NH+](C)C[C@]1([H])c1cc(Cl)ccc1Oc1ccccc21</smiles> is an organic cation that is the conjugate acid of (S,S)-asenapine, obtained by protonation of the tertiary amino group. It is a conjugate acid of (S,S)-asenapine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C</smiles> is A cholesteryl 6-O-acyl-beta-D-galactoside having acetyl as the 6-O-acyl group. It is also related to or classified as cholesteryl 6-O-acyl-beta-D-galactoside  .


The molecule <smiles>[H][C@@]12C[NH+](C)C[C@@]1([H])c1cc(Cl)ccc1Oc1ccccc21</smiles> <smiles>[H][C@@]12C[NH+](C)C[C@@]1([H])c1cc(Cl)ccc1Oc1ccccc21</smiles> is an organic cation that is the conjugate acid of (R,R)-asenapine, obtained by protonation of the tertiary amino group. It is a conjugate acid of (R,R)-asenapine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC(=O)CCCCC)[C@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC(=O)CCCCC)[C@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C</smiles> is A cholesteryl 6-O-acyl-beta-D-galactoside having hexanoyl as the 6-O-acyl group. It is also related to or classified as cholesteryl 6-O-acyl-beta-D-galactoside  . It is also related to or classified as hexanoate ester  .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC(=O)CCCCCCCCC)[C@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC(=O)CCCCCCCCC)[C@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C</smiles> is A cholesteryl 6-O-acyl-beta-D-galactoside having decanoyl as the 6-O-acyl group. It is also related to or classified as cholesteryl 6-O-acyl-beta-D-galactoside  . It is also related to or classified as decanoate ester  .


The molecule <smiles>OC(=O)\C=C/C(O)=O.[H][C@]12CN(C)C[C@]1([H])c1cc(Cl)ccc1Oc1ccccc21</smiles> <smiles>OC(=O)\C=C/C(O)=O.[H][C@]12CN(C)C[C@]1([H])c1cc(Cl)ccc1Oc1ccccc21</smiles> is A maleate salt obtained by combining equimolar amounts of (S,S)-asenapine and maleic acid. It is also related to or classified as maleate salt .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC(=O)CCCCCCCCCCCCCCC)[C@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC(=O)CCCCCCCCCCCCCCC)[C@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C</smiles> is A cholesteryl 6-O-acyl-beta-D-galactoside having palmitoyl (hexadecanoyl) as the 6-O-acyl group. It is also related to or classified as cholesteryl 6-O-acyl-beta-D-galactoside  .


The molecule <smiles>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)CF</smiles> <smiles>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)CF</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of Co-A with the carboxylic acid group of fluoroacetic acid. Its functional parent is fluoroacetic acid . It is a conjugate acid of fluoroacetyl-CoA(4-) . It is also related to or classified as haloacyl-CoA .


The molecule <smiles>OC(=O)\C=C/C(O)=O.[H][C@@]12CN(C)C[C@@]1([H])c1cc(Cl)ccc1Oc1ccccc21</smiles> <smiles>OC(=O)\C=C/C(O)=O.[H][C@@]12CN(C)C[C@@]1([H])c1cc(Cl)ccc1Oc1ccccc21</smiles> is A maleate salt obtained by combining equimolar amounts of (R,R)-asenapine and maleic acid. It is also related to or classified as maleate salt .


The molecule <smiles>COC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(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</smiles> <smiles>COC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(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</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of malonic acid monomethyl ester. Its functional parent is malonic acid . It is a conjugate acid of malonyl-CoA methyl ester(4-) . It is also related to or classified as acyl-CoA  . It is also related to or classified as methyl ester  .


The molecule <smiles>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(O)C(=O)NCCC(=O)NCCSC(=O)C(\S)=C\CC(O)=O</smiles> <smiles>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(O)C(=O)NCCC(=O)NCCSC(=O)C(\S)=C\CC(O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (2Z)-2-sulfanylpent-2-enedioic acid. It is a conjugate acid of (2Z)-4-carboxylato-2-sulfanylbut-2-enoyl-CoA(5-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>CC1(C)N[C@@H](C(O)=O)C(C)(C)S1</smiles> <smiles>CC1(C)N[C@@H](C(O)=O)C(C)(C)S1</smiles> is A thiazolidinemonocarboxylic acid having the carboxy group at the 4-position and four additional methyl substituents at positions 2, 2, 5 and 5. It has the role of allergen . It is also related to or classified as thiazolidinemonocarboxylic acid .


The molecule <smiles>COC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(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</smiles> <smiles>COC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(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</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of malonyl-CoA methyl ester; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino pentasaccharide comprising the linear sequence alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal with an additional beta-D-Glc residue attached to the GlcNAc at the 6-position. It is also related to or classified as glucosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>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(O)C(=O)NCCC(=O)NCCSC(=O)C(\S)=C\CC([O-])=O</smiles> <smiles>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(O)C(=O)NCCC(=O)NCCSC(=O)C(\S)=C\CC([O-])=O</smiles> is an acyl-CoA oxoanion obtained by deprotonation of the phosphate, diphosphate and carboxy groups of (2Z)-4-carboxy-2-sulfanylbut-2-enoyl-CoA. It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino tetrasaccharide comprising N-acetyl-D-galactosamine at the reducing end with a N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 3-position. It is also related to or classified as galactosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>[O-]C(=O)c1cccs1</smiles> <smiles>[O-]C(=O)c1cccs1</smiles> is A monocarboxylic acid anion that is the conjugate base of thiophene-2-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)[C@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)[C@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C</smiles> is A cholesteryl 6-O-acyl-beta-D-galactoside having oleoyl as the 6-O-acyl group. It is also related to or classified as cholesteryl 6-O-acyl-beta-D-galactoside  .


The molecule <smiles>[H]C(=O)Cc1ccc(O)c(c1)[N+]([O-])=O</smiles> <smiles>[H]C(=O)Cc1ccc(O)c(c1)[N+]([O-])=O</smiles> is A C-nitro compound that is phenylacetaldehyde substituted at positions 3 and 4 by nitro and hydroxy groups respectively. It is a conjugate acid of 4-hydroxy-3-nitrophenylacetaldehyde(1-) . It is also related to or classified as phenylacetaldehydes , 2-nitrophenols .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1ccccc1</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1ccccc1</smiles> is an N-acetyl-beta-D-glucosaminide having phenyl as the anomeric substituent. It is also related to or classified as N-acetyl-beta-D-glucosaminide  .


The molecule <smiles>NCCc1ccc(O)c(c1)[N+]([O-])=O</smiles> <smiles>NCCc1ccc(O)c(c1)[N+]([O-])=O</smiles> is tyramine substituted at position 3 by a nitro group. Its functional parent is tyramine . It is also related to or classified as tyramines , 2-nitrophenols .


The molecule <smiles>CCCCCCCCCCNCCN[C@@]1(C)C[C@@H](O[C@@H](C)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]3C(=O)N[C@H]4C(=O)N[C@@H]([C@H](O)c5ccc(Oc1cc3c2)c(Cl)c5)C(=O)N[C@H](C(O)=O)c1cc(O)c(CNCP(O)(O)=O)c(O)c1-c1cc4ccc1O</smiles> <smiles>CCCCCCCCCCNCCN[C@@]1(C)C[C@@H](O[C@@H](C)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]3C(=O)N[C@H]4C(=O)N[C@@H]([C@H](O)c5ccc(Oc1cc3c2)c(Cl)c5)C(=O)N[C@H](C(O)=O)c1cc(O)c(CNCP(O)(O)=O)c(O)c1-c1cc4ccc1O</smiles> is A glycopeptide that is vancomycin substituted at position N-3'' by a 2-(decylamino)ethyl group and at position C-29 by a (phosphonomethyl)aminomethyl group. Used as its hydrochloride salt for treatment of adults with complicated skin and skin structure infections caused by bacteria. It has the role of antimicrobial agent . It has the role of antibacterial drug . Its functional parent is vancomycin . It is also related to or classified as glycopeptide  .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1Oc1ccccc1</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1Oc1ccccc1</smiles> is an N-acetyl-alpha-D-glucosaminide having phenyl as the anomeric substituent. It is also related to or classified as N-acetyl-alpha-D-glucosaminide  .


The molecule <smiles>Nc1nc(N)c2nc(CC(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1</smiles> <smiles>Nc1nc(N)c2nc(CC(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1</smiles> is A pteridine that is the N-4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl derivative of L-glutamic acid. Used for treatment of Peripheral T-Cell Lymphoma, an aggressive form of non-Hodgkins lymphoma. It has the role of antimetabolite . It has the role of antineoplastic agent . It has the role of EC 1.5.1.3 (dihydrofolate reductase) inhibitor .   It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as N-acyl-L-glutamic acid , pteridines .


The molecule <smiles>C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(O)=O)C(O)=O</smiles> <smiles>C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(O)=O)C(O)=O</smiles> is A tetrapeptide comprising L-alanyl, gamma-D-glutamyl, L-lysyl and D-alanine residues coupled in sequence. It is also related to or classified as tetrapeptide  .


The molecule <smiles>C1=C(C(=CC(=C1)NC=2N=CC=C(N2)N(C=3C=CC=4C(C3)=NN(C4C)C)C)S(N)(=O)=O)C</smiles> <smiles>C1=C(C(=CC(=C1)NC=2N=CC=C(N2)N(C=3C=CC=4C(C3)=NN(C4C)C)C)S(N)(=O)=O)C</smiles> is A pyrimidine that is 5-(pyrimidin-2-yl}amino-2-methylbenzenesulfonamide substituted at position 4 by a (2,3-dimethylindazol-6-yl)(methyl)amino group. Used as its hydrochloride salt for treatment of kidney cancer. It has the role of antineoplastic agent . It has the role of tyrosine kinase inhibitor . It has the role of angiogenesis modulating agent . It has the role of vascular endothelial growth factor receptor antagonist . It is also related to or classified as sulfonamide  . It is also related to or classified as aminopyrimidine , indazoles .


The molecule <smiles>OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A D-glucosyl-D-mannose with the two components joined by an alpha-(1->6)-linkage. It has the role of carbohydrate allergen . It is also related to or classified as D-glucosyl-D-mannose .


The molecule <smiles>[H+].C1=C(C(=CC(=C1)NC=2N=CC=C(N2)N(C=3C=CC=4C(C3)=NN(C4C)C)C)S(N)(=O)=O)C</smiles> <smiles>[H+].C1=C(C(=CC(=C1)NC=2N=CC=C(N2)N(C=3C=CC=4C(C3)=NN(C4C)C)C)S(N)(=O)=O)C</smiles> is an organic cation that is the conjugate acid of pazopanib. It is a conjugate acid of pazopanib . It is also related to or classified as organic cation .


The molecule <smiles>OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is A linear pentasaccharide comprising one glucose (at the reducing end) and four mannose residues joined by sequential alpha-(1->6)-, alpha-(1->2)-, alpha-(1->2)- and alpha-(1->2)-linkages. It is also related to or classified as pentasaccharide .


The molecule <smiles>Cl.C1=C(C(=CC(=C1)NC=2N=CC=C(N2)N(C=3C=CC=4C(C3)=NN(C4C)C)C)S(N)(=O)=O)C</smiles> <smiles>Cl.C1=C(C(=CC(=C1)NC=2N=CC=C(N2)N(C=3C=CC=4C(C3)=NN(C4C)C)C)S(N)(=O)=O)C</smiles> is A hydrochloride salt prepared from equimolar amounts of pazopanib and hydrochloric acid. Used for treatment of kidney cancer. It has the role of antineoplastic agent . It has the role of tyrosine kinase inhibitor . It has the role of angiogenesis modulating agent . It has the role of vascular endothelial growth factor receptor antagonist . It is also related to or classified as hydrochloride .


The molecule <smiles>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)CF</smiles> <smiles>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)CF</smiles> is an acyl-CoA oxoanion that results from the removal of four protons from the phosphate groups of fluoroacetyl-CoA. Protonated to pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>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(=O)C=Cc1ccc(O)cc1</smiles> <smiles>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(=O)C=Cc1ccc(O)cc1</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (4-coumaroyl)acetic acid. It is a conjugate acid of (4-coumaroyl)acetyl-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>O([C@@H]1[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@H]3[C@@H](O)[C@H](O)[C@H](OC3O)CO)CO)O[C@@H]([C@@H](O)[C@@H]1O)CO)[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O)CO)CO</smiles> <smiles>O([C@@H]1[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@H]3[C@@H](O)[C@H](O)[C@H](OC3O)CO)CO)O[C@@H]([C@@H](O)[C@@H]1O)CO)[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O)CO)CO</smiles> is A mannopentaose consisting of five D-mannopyranose residues linked by four alpha-(1->2)-linkages. It is also related to or classified as mannopentaose .


The molecule <smiles>COC(=O)C(CC(O)=O)c1ccccc1</smiles> <smiles>COC(=O)C(CC(O)=O)c1ccccc1</smiles> is A dicarboxylic acid monoester that is methyl succinate substituted at position 2 by a phenyl group. Its functional parent is succinic acid . It is a conjugate acid of 4-methoxy-4-oxo-3-phenylbutanoate . It is also related to or classified as methyl ester  . It is also related to or classified as dicarboxylic acid monoester .


The molecule <smiles>O1C(O)[C@H]([C@@H](O)[C@H](O)[C@H]1CO[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O)CO)CO)CO)CO)O</smiles> <smiles>O1C(O)[C@H]([C@@H](O)[C@H](O)[C@H]1CO[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O)CO)CO)CO)CO)O</smiles> is A linear mannopentaose comprising five D-mannose residues joined by sequential alpha-(1->2)-, alpha-(1->2)-, alpha-(1->2)- and alpha-(1->6)-linkages. It is also related to or classified as mannopentaose .


The molecule <smiles>OC(=O)C1CCC(=O)C1</smiles> <smiles>OC(=O)C1CCC(=O)C1</smiles> is an alicyclic ketone that is oxocyclopentanone substituted at position 3 by a carboxy group. It is a conjugate acid of 3-oxocyclopentanecarboxylate . It is also related to or classified as 4-oxo monocarboxylic acid , alicyclic ketone .


The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2OC(O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2OC(O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A linear tetrasaccharide in which four mannopyranose residues are joined by alpha-(1->2)-, alpha-(1->2)- and alpha-(1->6)-linkages. It is also related to or classified as mannotetraose .


The molecule <smiles>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(=O)C=Cc1ccc(O)cc1</smiles> <smiles>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(=O)C=Cc1ccc(O)cc1</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (4-coumaroyl)acetyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](OC[C@H]3OC(O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](OC[C@H]3OC(O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A mannotetrose comprising four D-mannose residues joined by alpha-(1->2)-, alpha-(1->6)- and alpha-(1->6)-linkages. It is also related to or classified as mannotetraose .


The molecule <smiles>OC(=O)CNCC#N</smiles> <smiles>OC(=O)CNCC#N</smiles> is A nitrile that is the N-cyanomethyl derivative of glycine. It is a conjugate acid of N-(cyanomethyl)glycinate .  It is also related to or classified as aliphatic nitrile  . It is also related to or classified as glycine derivative .


The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(F)cccc1Cl)C(C)=O</smiles> <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(F)cccc1Cl)C(C)=O</smiles> is an organyl group formed by loss of OH from the carboxy group of  flucloxacillin. It has the role of antibacterial agent . It is also related to or classified as penicilloyl group allergen , organyl group .


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]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> <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]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> is an amino tetrasaccharide comprised of a linear sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked (1->4), (1->6) and (1->4). It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3OC(O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3OC(O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A mannotriose consisting of three alpha-(1->6)-linked D-mannopyranose units with undefined stereochemistry at the reducing end. It is also related to or classified as mannotriose .


The molecule <smiles>[H]C(=O)\C=C\C=C(/O)C(O)=O</smiles> <smiles>[H]C(=O)\C=C\C=C(/O)C(O)=O</smiles> is A 2-hydroxy-6-oxohexa-2,4-dienoic acid in which the double bonds at positions 2 and 4 have Z- and E-configuration respectively. It is a conjugate acid of (2Z,4E)-2-hydroxy-6-oxohexa-2,4-dienoate . It is also related to or classified as 2-hydroxy-6-oxohexa-2,4-dienoic acid  .


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A glycosylglucose in which the glycosyl moiety is L-rhamnose linked alpha to C-6 of D-glucose. It is also related to or classified as glycosylglucose .


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]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O</smiles> <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]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O</smiles> is an amino trisaccharide comprised of a linear sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-galactosamine linked (1->4) and (1->6); beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-D-GalpNAc with alpha anomeric configuration at the reducing-end. It has the role of epitope . It is also related to or classified as beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-D-GalpNAc  . It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O</smiles> is A ten-membered glucosamine oligosaccharide comprising eight alpha-L-rhamnosyl residues (one at the reducing end) and two N-acetyl-beta-D-glucosaminyl residues in a linear sequence. It is also related to or classified as glucosamine oligosaccharide .


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](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O</smiles> <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](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O</smiles> is beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc in which the configuration of the anomeric centre of the reducing-end N-acetylglucosamine residue is beta. It has the role of epitope . It is also related to or classified as beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc  .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A glucosamine oligosaccharide comprising N-acetylglucosamine at the reducing end having an alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnosyl-(1->3)-alpha-L-rhamnosyl group attached at the 3-position. It is also related to or classified as glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>OC(=O)CCCN1CCC(CC1)O[C@@H](c1ccc(Cl)cc1)c1ccccn1</smiles> <smiles>OC(=O)CCCN1CCC(CC1)O[C@@H](c1ccc(Cl)cc1)c1ccccn1</smiles> is an ether that is (S)-(4-chlorophenyl)(pyridin-2-yl)methanol in which the hydroxyl hydrogen is substituted by a 1-(3-carboxypropyl)piperidin-4-yl group. A topical, selective and non-sedating histamine (H1) receptor antagonist used (as its benzenesulfonate salt) for treatment of itching associated with allergic conjunctivitis. It has the role of H1-receptor antagonist . It has the role of anti-allergic agent .  It is also related to or classified as ether  . It is also related to or classified as monocarboxylic acid , piperidines , pyridines , monochlorobenzenes .


The molecule <smiles>O([C@]1(O[C@]([C@@H]([C@H](C1)O)NC(CC)=O)([C@@H]([C@@H](CO)O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(CC)=O)([C@@H]([C@@H](CO)O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(CC)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)O)[H])C(=O)O)O)[H])C(=O)O)[C@@H]([C@H]([C@@]4(O[C@](C[C@H](O)[C@H]4NC(CC)=O)(C(=O)O)O[C@@H]([C@H]([C@@]5(O[C@](C[C@H](O)[C@H]5NC(CC)=O)(C(=O)O)O[C@@H]([C@H]([C@@]6(O[C@](C[C@H](O)[C@H]6NC(CC)=O)(C(=O)O)O)[H])O)CO)[H])O)CO)[H])O)CO</smiles> <smiles>O([C@]1(O[C@]([C@@H]([C@H](C1)O)NC(CC)=O)([C@@H]([C@@H](CO)O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(CC)=O)([C@@H]([C@@H](CO)O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(CC)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)O)[H])C(=O)O)O)[H])C(=O)O)[C@@H]([C@H]([C@@]4(O[C@](C[C@H](O)[C@H]4NC(CC)=O)(C(=O)O)O[C@@H]([C@H]([C@@]5(O[C@](C[C@H](O)[C@H]5NC(CC)=O)(C(=O)O)O[C@@H]([C@H]([C@@]6(O[C@](C[C@H](O)[C@H]6NC(CC)=O)(C(=O)O)O)[H])O)CO)[H])O)CO)[H])O)CO</smiles> is an N-propionylated alpha-(2->8)-linked homosialopolysaccharide consisting of six alpha-D-N-propionylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Pr-(2->]n  where n = 6). It is also related to or classified as [8)-alpha-Neu5Pr-(2->]n .


The molecule <smiles>C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N</smiles> <smiles>C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N</smiles> is A pyrrolopyrimidine that is pyrrolo[2,3-d]pyrimidine substituted at position 4 by an N-methyl,N-(1-cyanoacetyl-4-methylpiperidin-3-yl)amino moiety. Used as its citrate salt to treat moderately to severely active rheumatoid arthritis. It has the role of antirheumatic drug . It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor . It is also related to or classified as nitrile  . It is also related to or classified as pyrrolopyrimidine , N-acylpiperidine , tertiary amino compound .


The molecule <smiles>[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O</smiles> <smiles>[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O</smiles> is an N-acetylated alpha-(2->8)-linked homosialopolysaccharide consisting of six alpha-D-N-acetylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Ac-(2->]n  where n = 6). It is also related to or classified as [8)-alpha-Neu5Ac-(2->]n , amino hexasaccharide .


The molecule <smiles>[H]C(=O)\C=C\C=C(/O)C([O-])=O</smiles> <smiles>[H]C(=O)\C=C\C=C(/O)C([O-])=O</smiles> is A 2-hydroxy-6-oxohexa-2,4-dienoate in which the double bonds at positions 2 and 4 have Z- and E-configuration respectively. It is also related to or classified as 2-hydroxy-6-oxohexa-2,4-dienoate  .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino disaccharide consisting of D-galactose having an alpha-N-acetylneuraminyl residue attached at the 3-position. It has the role of epitope . It is also related to or classified as amino disaccharide .


The molecule <smiles>OC(=O)CC(O)(CC(O)=O)C(O)=O.C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N</smiles> <smiles>OC(=O)CC(O)(CC(O)=O)C(O)=O.C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N</smiles> is A citrate salt obtained by combining equimolar amounts of tofacitinib and citric acid. Used to treat moderately to severely active Rheumatoid Arthritis. It has the role of antirheumatic drug . It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor . It is also related to or classified as citrate salt .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(O)=O)C(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(O)=O)C(O)=O</smiles> is A lipopeptide that is an analogue of human GLP-1 in which the lysine residue at position 27 is replaced by arginine and a hexadecanoyl group attached to the remaining lysine via a glutamic acid spacer. Used as an adjunct to diet and exercise to improve glycemic control in adults with type 2 diabetes mellitus. It has the role of neuroprotective agent . It has the role of glucagon-like peptide-1 receptor agonist . It is also related to or classified as polypeptide  . It is also related to or classified as lipopeptide .


The molecule <smiles>CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A D-galactosyl-N-acylsphingosine where the ceramide N-acyl group is nonadecanoyl. It is also related to or classified as N-acyl-beta-D-galactosylsphingosine  .


The molecule <smiles>[O-]C(=O)CNCC#N</smiles> <smiles>[O-]C(=O)CNCC#N</smiles> is an alpha-amino-acid anion that is the conjugate base of N-(cyanomethyl)glycine, obtained by deprotonation of the carboxy group. It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>[H][C@@]1(O[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> is d-glycero-D-manno-heptose 1-phosphate(2-) with beta-configuration at the anomeric carbon atom. It is also related to or classified as D-glycero-D-manno-heptose 1-phosphate(2-)  .


The molecule <smiles>[O-]C(=O)C1CCC(=O)C1</smiles> <smiles>[O-]C(=O)C1CCC(=O)C1</smiles> is A 4-oxo monocarboxylic acid anion that is the conjugate base of 3-oxocyclopentanecarboxylic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as 4-oxo monocarboxylic acid anion .


The molecule <smiles>NCCOP(O)(=O)OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](N)[C@H](O[C@@H]3CO)O[C@@H]3[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]3OP(O)(=O)OCCCCCCS)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> <smiles>NCCOP(O)(=O)OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](N)[C@H](O[C@@H]3CO)O[C@@H]3[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]3OP(O)(=O)OCCCCCCS)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is A myo-inositol monophosphate derivative consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having an alpha-D-mannosyl-(1->2)-6-O-(2-aminoethylphosphono)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position. Its functional parent is myo-inositol . It is also related to or classified as glycoside  . It is also related to or classified as pentasaccharide derivative , myo-inositol monophosphate derivative .


The molecule <smiles>C=1C=CC=CC1C(C(=O)OC)CC(=O)[O-]</smiles> <smiles>C=1C=CC=CC1C(C(=O)OC)CC(=O)[O-]</smiles> is A monocarboxylic acid anion that is the conjugate base of 4-methoxy-4-oxo-3-phenylbutanoic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP(O)(=O)OCCCCCCS</smiles> <smiles>N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP(O)(=O)OCCCCCCS</smiles> is A myo-inositol monophosphate derivative consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position. Its functional parent is myo-inositol . It is also related to or classified as glycoside  . It is also related to or classified as pentasaccharide derivative , myo-inositol monophosphate derivative .


The molecule <smiles>N#CCNCC#N</smiles> <smiles>N#CCNCC#N</smiles> is A secondary amino compound that is ammonia in which two of the hydrogens are substituted by cyanomethyl groups. Its functional parent is acetonitrile .  It is also related to or classified as dinitrile  . It is also related to or classified as aliphatic nitrile  . It is also related to or classified as secondary amino compound .