The molecule <smiles>COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](O)[C@H](O)C(=O)\C=C/C[C@H](C)OC2=O</smiles> <smiles>COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](O)[C@H](O)C(=O)\C=C/C[C@H](C)OC2=O</smiles> is A macrolide that is isolated from the cultured broth of Hypomyces subiculosus and shows antifungal activity and inhibits the growth of some human cancer cells. It has the role of antineoplastic agent . It has the role of antifungal agent . It has the role of fungal metabolite . It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor . It is also related to or classified as diol  . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as macrolide  . It is also related to or classified as epoxide  . It is also related to or classified as phenols  .  It is also related to or classified as enone  . It is also related to or classified as polyketide  . It is also related to or classified as aromatic ether .


The molecule <smiles>CC1CCCCN1CCCOC(=O)c1ccc(Cl)c(Cl)c1</smiles> <smiles>CC1CCCCN1CCCOC(=O)c1ccc(Cl)c(Cl)c1</smiles> is A member of the class of piperidines that is 2-methylpiperidine in which the hydrogen attached to the nitrogen is replaced by a 3-[(3,4-dichlorobenzoyl)oxy]propyl group. Its functional parent is 3,4-dichlorobenzoic acid . It is also related to or classified as dichlorobenzene  . It is also related to or classified as piperidines , benzoate ester , tertiary amino compound .


The molecule <smiles>CCCCCCCCCCCCN1CC(C)OCC1C</smiles> <smiles>CCCCCCCCCCCCN1CC(C)OCC1C</smiles> is A member of the class of morpholines that is 2,5-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a dodecyl group. It is also related to or classified as morpholines , tertiary amino compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A phosphatidate(2-) obtained by deprotonation of both phosphate OH groups of 1-stearoyl-2-arachidonoylphosphatidic acid; major species at pH 7.3. It is also related to or classified as phosphatidate(2-)  .


The molecule <smiles>CCCCCCCCCCCCN1CC(C)OC(C)C1</smiles> <smiles>CCCCCCCCCCCCN1CC(C)OC(C)C1</smiles> is A member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a dodecyl group. The configuration at positions 2 and 6 is unknown or unspecified. It has the role of antifungal agrochemical . It is also related to or classified as morpholines , tertiary amino compound .


The molecule <smiles>CC[C@@H](C)\C=C(/C)\C=C/[C@@H](O)[C@](C)(O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@H](C)N)C(=O)N[C@@H]([C@@H](C)[C@@H](C)C(N)=O)C(=O)N[C@@H]1[C@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](COC)NC1=O)[C@@H](C)O)[C@H](OC)c1ccc(O)cc1)C(C)C</smiles> <smiles>CC[C@@H](C)\C=C(/C)\C=C/[C@@H](O)[C@](C)(O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@H](C)N)C(=O)N[C@@H]([C@@H](C)[C@@H](C)C(N)=O)C(=O)N[C@@H]1[C@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](COC)NC1=O)[C@@H](C)O)[C@H](OC)c1ccc(O)cc1)C(C)C</smiles> is A cyclodepsipeptide that is isolated from Papua New Guinea collections of the marine sponges Theonella mirabilis and Theonella swinhoei. It exhbits anti-HIV-1 activity and cytotoxicity against some human cancer cell lines. It has the role of antineoplastic agent . It has the role of anti-HIV-1 agent . It has the role of marine metabolite . It is also related to or classified as tertiary alcohol  . It is also related to or classified as cyclodepsipeptide  . It is also related to or classified as secondary alcohol  . It is also related to or classified as olefinic compound .


The molecule <smiles>CCCCCCCCCCCCN1C[C@@H](C)O[C@H](C)C1</smiles> <smiles>CCCCCCCCCCCCN1C[C@@H](C)O[C@H](C)C1</smiles> is A 4-dodecyl-2,6-dimethylmorpholine in which both stereocentres have R configuration. It is also related to or classified as 4-dodecyl-2,6-dimethylmorpholine  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1,2-diglyceride in which the acyl groups at positions 1 and 2 are specifed as stearoyl and arachidonoyl respectively. Its functional parent is arachidonic acid . Its functional parent is octadecanoic acid . It is also related to or classified as 1,2-diglyceride  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A phosphatidic acid in which the acyl groups at positions 1 and 2 are specifed as stearoyl and arachidonoyl respectively. Its functional parent is arachidonic acid . Its functional parent is octadecanoic acid . It is a conjugate acid of 1-stearoyl-2-arachidonoylphosphatidate(2-) . It is also related to or classified as phosphatidic acid  .


The molecule <smiles>CCCCCCCCCCCCN1C[C@H](C)O[C@H](C)C1</smiles> <smiles>CCCCCCCCCCCCN1C[C@H](C)O[C@H](C)C1</smiles> is A 4-dodecyl-2,6-dimethylmorpholine in which the methyl substituents are in a cis relationship to each other. It is also related to or classified as 4-dodecyl-2,6-dimethylmorpholine  .


The molecule <smiles>CC(C)[C@H]1OC(=O)C=C2C1=C[C@H]1OC(=O)[C@]3(C)[C@H]1[C@]2(C)[C@H]1O[C@H]1[C@@H]3O</smiles> <smiles>CC(C)[C@H]1OC(=O)C=C2C1=C[C@H]1OC(=O)[C@]3(C)[C@H]1[C@]2(C)[C@H]1O[C@H]1[C@@H]3O</smiles> is Ponalactone A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCN1CC(C)OC(C)C1</smiles> <smiles>CCCCCCCCCCCCN1CC(C)OC(C)C1</smiles> is A 4-dodecyl-2,6-dimethylmorpholine in which both stereocentres have S configuration. It is also related to or classified as 4-dodecyl-2,6-dimethylmorpholine  .


The molecule <smiles>CCCCCCCCCCCCN1C[C@@H](C)OC[C@@H]1C</smiles> <smiles>CCCCCCCCCCCCN1C[C@@H](C)OC[C@@H]1C</smiles> is A 4-dodecyl-2,5-dimethylmorpholine in which the stereocentre adjacent to the oxygen has R configuration, whilst that adjacent to the nitrogen has S configuration. It is also related to or classified as 4-dodecyl-2,5-dimethylmorpholine  .


The molecule <smiles>CCCCCCCCCCCCN1C[C@@H](C)OC[C@H]1C</smiles> <smiles>CCCCCCCCCCCCN1C[C@@H](C)OC[C@H]1C</smiles> is A 4-dodecyl-2,5-dimethylmorpholine in which both of the stereocentres have R configuration. It is also related to or classified as 4-dodecyl-2,5-dimethylmorpholine  .


The molecule <smiles>CC(CN1CCCCC1)Cc1ccc(cc1)C(C)(C)C</smiles> <smiles>CC(CN1CCCCC1)Cc1ccc(cc1)C(C)(C)C</smiles> is A member of the class of piperidines that is N-isobutylpiperidine in which a hydrogen of one of the methyl groups is replaced by a p-tert-butylphenyl group.  It is also related to or classified as tertiary amine  . It is also related to or classified as piperidines .


The molecule <smiles>CCCCCCCCCCCCN1C[C@H](C)OC[C@H]1C</smiles> <smiles>CCCCCCCCCCCCN1C[C@H](C)OC[C@H]1C</smiles> is A 4-dodecyl-2,5-dimethylmorpholine in which the stereocentre adjacent to the oxygen has S configuration, whilst that adjacent to the nitrogen has R configuration. It is also related to or classified as 4-dodecyl-2,5-dimethylmorpholine  .


The molecule <smiles>Cl.COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3NC(=O)COc23)cc1</smiles> <smiles>Cl.COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3NC(=O)COc23)cc1</smiles> is A hydrochloride obtained by combining olodaterol with one equivalent of hydrochloric acid. Used for long-term treatment of airflow obstruction in patients with chronic obstructive pulmonary disease including chronic bronchitis and/or emphysema. It has the role of beta-adrenergic agonist . It has the role of bronchodilator agent . It is also related to or classified as hydrochloride .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCC</smiles> is A 1,2-diglyceride  in which the acyl groups at positions 1 and 2 are specifed as tetradecanoyl. It is also related to or classified as 1,2-diglyceride  . It is also related to or classified as tetradecanoate ester  .


The molecule <smiles>OS(O)(=O)=O.CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2\C=C\c2ccc(cn2)-c2cccc(F)c2)C1</smiles> <smiles>OS(O)(=O)=O.CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2\C=C\c2ccc(cn2)-c2cccc(F)c2)C1</smiles> is an organic sulfate salt obtained by combining vorapaxar with one molar equivalent of sulfuric acid. A protease-activated receptor-1 antagonist used for the reduction of thrombotic cardiovascular events in patients with a history of myocardial infarction (MI) or with peripheral arterial disease. It has been shown to reduce the rate of a combined endpoint of cardiovascular death, MI, stroke and urgent coronary revascularisation. It has the role of cardiovascular drug . It has the role of platelet aggregation inhibitor . It has the role of protease-activated receptor-1 antagonist . It is also related to or classified as organic sulfate salt .


The molecule <smiles>CC(C)NCC(O)c1cc(O)cc(O)c1</smiles> <smiles>CC(C)NCC(O)c1cc(O)cc(O)c1</smiles> is A member of the class of resorcinols bearing an additional 1-hydroxy-2-(isopropanylamino)ethyl substituent at position 5 of resorcinol itself.  It is also related to or classified as secondary alcohol  . It is also related to or classified as resorcinols , secondary amino compound , aralkylamino compound .


The molecule <smiles>OS(O)(=O)=O.CC(C)NC[C@@H](O)c1cc(O)cc(O)c1.CC(C)NC[C@@H](O)c1cc(O)cc(O)c1</smiles> <smiles>OS(O)(=O)=O.CC(C)NC[C@@H](O)c1cc(O)cc(O)c1.CC(C)NC[C@@H](O)c1cc(O)cc(O)c1</smiles> is an alkylammonium sulfate obtained by combining (S)-orciprenaline and sulfuric acid in a 2:1 ratio. It is also related to or classified as alkylammonium sulfate .


The molecule <smiles>CC(C)[NH2+]C[C@H](O)c1cc(O)cc(O)c1</smiles> <smiles>CC(C)[NH2+]C[C@H](O)c1cc(O)cc(O)c1</smiles> is an organic cation obtained by protonation of the secondary amino function of (R)-orciprenaline. It is a conjugate acid of (R)-orciprenaline . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CC(C)[NH2+]C[C@@H](O)c1cc(O)cc(O)c1</smiles> <smiles>CC(C)[NH2+]C[C@@H](O)c1cc(O)cc(O)c1</smiles> is an organic cation obtained by protonation of the secondary amino function of (S)-orciprenaline. It is a conjugate acid of (S)-orciprenaline . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>OS(O)(=O)=O.CC(C)NC[C@H](O)c1cc(O)cc(O)c1.CC(C)NC[C@H](O)c1cc(O)cc(O)c1</smiles> <smiles>OS(O)(=O)=O.CC(C)NC[C@H](O)c1cc(O)cc(O)c1.CC(C)NC[C@H](O)c1cc(O)cc(O)c1</smiles> is an alkylammonium sulfate obtained by combining (R)-orciprenaline and sulfuric acid in a 2:1 ratio. It is also related to or classified as alkylammonium sulfate .


The molecule <smiles>COc1cc(C)c(C(=O)c2c(C)c(Cl)cnc2OC)c(OC)c1OC</smiles> <smiles>COc1cc(C)c(C(=O)c2c(C)c(Cl)cnc2OC)c(OC)c1OC</smiles> is an aromatic ketone that is metrafenone in which the 3-bromo-6-methoxy-2-methylphenyl group is replaced by a 5-chloro-2-methoxy-4-methylpyridin-3-yl group. It is a fungicide developed for the control of powdery mildew in cereals and grape vines. It has the role of antifungal agrochemical . It is also related to or classified as aromatic ether , chloropyridine , aryl phenyl ketone fungicide , aromatic ketone .


The molecule <smiles>C1=C(C=CC(=C1F)C2=CN=C(C=C2)C=3N=NN(N3)C)N4C(O[C@H](C4)COP(O)(=O)O)=O</smiles> <smiles>C1=C(C=CC(=C1F)C2=CN=C(C=C2)C=3N=NN(N3)C)N4C(O[C@H](C4)COP(O)(=O)O)=O</smiles> is A  phosphate monoester resulting from the formal condensation of equimolar amounts of phosphoric acid with the hydroxy group of tedizolid . It is a prodrug of tedizolid, used for the treatment of acute bacterial skin infections caused by certain susceptible bacteria, including Staphylococcus aureus (including methicillin-resistant strains (MRSA) and methicillin-susceptible strains), various Streptococcus species, and Enterococcus faecalis. It has the role of antimicrobial agent . It has the role of protein synthesis inhibitor . It has the role of prodrug .    It is also related to or classified as organofluorine compound  .  It is also related to or classified as phosphate monoester  . It is also related to or classified as carbamate ester , pyridines , tetrazoles , oxazolidinone .


The molecule <smiles>OP(O)(O)=O.OP(O)(O)=O.CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)(N)[C@@H](O)[C@H](C)O5)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(NCc3ccc(cc3)-c3ccc(Cl)cc3)[C@@H](O)[C@H](C)O1)c(Cl)c2</smiles> <smiles>OP(O)(O)=O.OP(O)(O)=O.CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)(N)[C@@H](O)[C@H](C)O5)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(NCc3ccc(cc3)-c3ccc(Cl)cc3)[C@@H](O)[C@H](C)O1)c(Cl)c2</smiles> is A phosphate salt obtained by combining oritavancin with two molar equivalents of phosphoric acid. Used for the treatment of acute bacterial skin and skin structure infections caused or suspected to be caused by susceptible isolates of designated Gram-positive microorganisms. It has the role of antibacterial drug . It is also related to or classified as phosphate salt .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A sphingomyelin d18:1 in which the ceramide N-acyl group is specified as stearoyl (octadecanoyl). It has the role of mouse metabolite . Its functional parent is octadecanoic acid . It is also related to or classified as sphingomyelin d18:1  . It is also related to or classified as sphingomyelin 36:1  .


The molecule <smiles>COc1ccc(Br)c(C)c1C(=O)c1c(C)cc(OC)c(OC)c1OC</smiles> <smiles>COc1ccc(Br)c(C)c1C(=O)c1c(C)cc(OC)c(OC)c1OC</smiles> is A member of the class of benzophenones that is benzophenone in which one of the phenyl groups is substituted by methoxy groups at positions 2, 3, and 4 and by a methyl group at position 6, while the other is substituted at positions 2, 3, and 6 by methyl, bromine, and methoxy groups, respectively. A fungicide with protectant and curative properties, it is used for the control of powdery mildew in cereals and grape vines. It has the role of antifungal agrochemical .   It is also related to or classified as organobromine compound  . It is also related to or classified as benzophenones , aromatic ether , aryl phenyl ketone fungicide .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A sphingomyelin d18:1 in which the ceramide N-acyl group is specified as lignoceroyl (tetracosanoyl). It has the role of mouse metabolite . Its functional parent is tetracosanoic acid . It is also related to or classified as sphingomyelin d18:1  . It is also related to or classified as sphingomyelin 42:1  .


The molecule <smiles>OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1cccc(Cl)c1Cl</smiles> <smiles>OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1cccc(Cl)c1Cl</smiles> is A dicarboxylic acid monoamide that is the mono-(2,3-dichloroanilide) of tetrachlorophthalic acid. It is used for the treatment of bacterial leaf blight in paddy rice. It has the role of antibacterial agent . It has the role of agrochemical . It is also related to or classified as dichlorobenzene  . It is also related to or classified as tetrachlorobenzene  . It is also related to or classified as dicarboxylic acid monoamide , benzanilide fungicide .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A sphingomyelin d18:1 in which the ceramide N-acyl group is specified as hexacosanoyl. It has the role of mouse metabolite . Its functional parent is hexacosanoic acid . It is also related to or classified as sphingomyelin d18:1  . It is also related to or classified as sphingomyelin 44:1  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A sphingomyelin d18:1 in which the ceramide N-acyl group is specified as icosanoyl. It has the role of animal metabolite . Its functional parent is icosanoic acid . It is also related to or classified as sphingomyelin d18:1  . It is also related to or classified as sphingomyelin 38:1  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is an N-acylsphingosine in which the ceramide N-acyl group is specified as octacosanoyl. Its functional parent is octacosanoic acid . It is also related to or classified as N-(ultra-long-chain-acyl)-sphingoid base  . It is also related to or classified as N-acylsphingosine  .


The molecule <smiles>CCCCCCCCCCCCCN1CC(C)OC(C)C1</smiles> <smiles>CCCCCCCCCCCCCN1CC(C)OC(C)C1</smiles> is A member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a tridecyl group. The configuration at positions 2 and 6 is unknown or unspecified. It has the role of antifungal agrochemical . It is also related to or classified as morpholines , tertiary amino compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A 2-(2-hydroxyacyl)sphingosine in which the ceramide N-acyl group is specified as 2-hydroxyhexacosanoyl. Its functional parent is 2-hydroxyhexacosanoic acid . It is also related to or classified as 2-(2-hydroxyacyl)sphingosine  .


The molecule <smiles>O[C@H]([C@@H](O)C(O)=O)C(O)=O.CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2OCCOc2c1.CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2OCCOc2c1</smiles> <smiles>O[C@H]([C@@H](O)C(O)=O)C(O)=O.CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2OCCOc2c1.CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2OCCOc2c1</smiles> is A tartrate that is the hemitartrate salt of eliglustat. A ceramide glucosyltransferase inhibitor used (as its tartrate salt) for treatment of Gaucher's disease. It has the role of EC 2.4.1.80 (ceramide glucosyltransferase) inhibitor . It is also related to or classified as tartrate salt .


The molecule <smiles>[O-][n+]1nc(nc2ccc(Cl)cc12)-n1ccnc1</smiles> <smiles>[O-][n+]1nc(nc2ccc(Cl)cc12)-n1ccnc1</smiles> is A member of the class of benzotriazines that is 1,2,4-benzotriazine 1-oxide which is substituted by chlorine at position 7 and by a 1H-imidazol-1-yl group at position 3. A fungicide, it is used as a seed treatment for control of seed-borne Pyrenophora graminea and Pyrenophora teres in barley. It has the role of antifungal agrochemical . It is also related to or classified as N-oxide  . It is also related to or classified as organochlorine compound  . It is also related to or classified as benzotriazines , imidazole fungicide , imidazoles .


The molecule <smiles>NC(=NO)c1ccccc1</smiles> <smiles>NC(=NO)c1ccccc1</smiles> is A member of the class of amidoximes obtained by formal condensation of the carbonyl group of benzamide with hydroxylamine. It has the role of genotoxin . It has the role of mammalian metabolite . It has the role of bacterial metabolite . Its functional parent is benzamide . It is also related to or classified as amidoxime .


The molecule <smiles>CCCCCC[C@@H](C)c1cc(cc(c1OC(=O)\C=C\C)[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>CCCCCC[C@@H](C)c1cc(cc(c1OC(=O)\C=C\C)[N+]([O-])=O)[N+]([O-])=O</smiles> is A 2,4-dinitro-6-(octan-2-yl)phenyl (E)-but-2-enoate that is the (R)-enantiomer of meptyldinocap. It is also related to or classified as 2,4-dinitro-6-(octan-2-yl)phenyl (E)-but-2-enoate  .


The molecule <smiles>CCCCCCC(C)c1cc(cc(c1OC(=O)\C=C\C)[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>CCCCCCC(C)c1cc(cc(c1OC(=O)\C=C\C)[N+]([O-])=O)[N+]([O-])=O</smiles> is an enoate ester obtained by formal condensation of the carboxy group of 3-methylacrylic acid with the phenolic hydroxy group of 2,4-dinitro-6-(octan-2-yl)phenol.  It is also related to or classified as enoate ester  . It is also related to or classified as C-nitro compound .


The molecule <smiles>CCCCCCCCCCCCCCN1CC(C)OC(C)C1</smiles> <smiles>CCCCCCCCCCCCCCN1CC(C)OC(C)C1</smiles> is A member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a tetradecyl group. The configuration at positions 2 and 6 is unknown or unspecified. It has the role of antifungal agrochemical . It is also related to or classified as morpholines , tertiary amino compound .


The molecule <smiles>CCC(C)c1cc(cc(c1OC(=O)C=C(C)C)[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>CCC(C)c1cc(cc(c1OC(=O)C=C(C)C)[N+]([O-])=O)[N+]([O-])=O</smiles> is an enoate ester obtained by formal condensation of the carboxy group of 3,3-dimethylacrylic acid with the phenolic hydroxy group of dinoseb. Its functional parent is dinoseb .  It is also related to or classified as enoate ester  . It is also related to or classified as C-nitro compound .


The molecule <smiles>O[C@H]1[C@@H](O)[C@H](OC(=O)[C@@H]1O)C([O-])=O</smiles> <smiles>O[C@H]1[C@@H](O)[C@H](OC(=O)[C@@H]1O)C([O-])=O</smiles> is A carbohydrate acid anion that is the conjugate base of D-galactaro-1,5-lactone, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as carbohydrate acid anion .


The molecule <smiles>O[C@H]1[C@@H](O)[C@H](OC(=O)[C@@H]1O)C(O)=O</smiles> <smiles>O[C@H]1[C@@H](O)[C@H](OC(=O)[C@@H]1O)C(O)=O</smiles> is an aldarolactone formed via intramolecular cyclocondensation of galactaric acid. It has the role of bacterial xenobiotic metabolite . Its functional parent is galactaric acid . It is a conjugate acid of D-galactaro-1,5-lactone(1-) . It is also related to or classified as aldarolactone , carbohydrate acid .


The molecule <smiles>CCCCCCCCCCCN1CC(C)OC(C)C1</smiles> <smiles>CCCCCCCCCCCN1CC(C)OC(C)C1</smiles> is A member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by an undecyl group. The configuration at positions 2 and 6 is unknown or unspecified. It has the role of antifungal agrochemical . It is also related to or classified as morpholines , tertiary amino compound .


The molecule <smiles>OC(O)c1ccc(C=O)o1</smiles> <smiles>OC(O)c1ccc(C=O)o1</smiles> is A member of the class of furans carrying dihydroxymethyl and formyl substituents at positions 2 and 5 respectively.  It is also related to or classified as arenecarbaldehyde  . It is also related to or classified as aldehyde hydrate  . It is also related to or classified as furans .


The molecule <smiles>OC(=O)c1ccc(C=O)o1</smiles> <smiles>OC(=O)c1ccc(C=O)o1</smiles> is A member of the class of furoic acids that is 2-furoic acid substituted at position 5 by a formyl group. It is a conjugate acid of 5-formyl-2-furoate .  It is also related to or classified as arenecarbaldehyde  . It is also related to or classified as aldehydic acid , furoic acid .


The molecule <smiles>CC(C)n1n(C(=O)SCC=C)c(N)c(-c2ccccc2C)c1=O</smiles> <smiles>CC(C)n1n(C(=O)SCC=C)c(N)c(-c2ccccc2C)c1=O</smiles> is A pyrazolone that is pyazol-3-one  which is substituted at positions 2, 4, and 5 by isopropyl, o-methylphenyl, and amino groups, respectively, and in which the hydrogen attached to the nitrogen at position 1 is replaced by an S-allyl carbothioate moiety. A fungicide, it is used for the control of Botrytis in the greenhouse cultivation of tomatoes, peppers, and cucumbers. It has the role of sterol biosynthesis inhibitor . It has the role of antifungal agrochemical .  It is also related to or classified as thioester  . It is also related to or classified as primary amino compound , pyrazolone .


The molecule <smiles>O=Cc1ccc(C=O)o1</smiles> <smiles>O=Cc1ccc(C=O)o1</smiles> is A member of the class of furans carrying two formyl substituents at positions 2 and 5.  It is also related to or classified as arenecarbaldehyde  . It is also related to or classified as furans , dialdehyde .


The molecule <smiles>OC(O)c1ccc(o1)C(O)=O</smiles> <smiles>OC(O)c1ccc(o1)C(O)=O</smiles> is A member of the class of furoic acids that is 2-furoic acid substituted at position 5 by a dihydroxymethyl group. It is a conjugate acid of 5-(dihydroxymethyl)-2-furoate .  It is also related to or classified as aldehyde hydrate  . It is also related to or classified as furoic acid .


The molecule <smiles>CCCCCC[C@H](C)c1cc(cc(c1OC(=O)\C=C\C)[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>CCCCCC[C@H](C)c1cc(cc(c1OC(=O)\C=C\C)[N+]([O-])=O)[N+]([O-])=O</smiles> is A 2,4-dinitro-6-(octan-2-yl)phenyl (E)-but-2-enoate that is the (S)-enantiomer of meptyldinocap. It is also related to or classified as 2,4-dinitro-6-(octan-2-yl)phenyl (E)-but-2-enoate  .


The molecule <smiles>Nc1c(c(nn1-c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N)S(=O)C(F)(F)F</smiles> <smiles>Nc1c(c(nn1-c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N)S(=O)C(F)(F)F</smiles> is A member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, cyano, (trifluoromethyl)sulfinyl, and amino groups, respectively. It is also related to or classified as nitrile  . It is also related to or classified as sulfoxide  . It is also related to or classified as dichlorobenzene  . It is also related to or classified as pyrazoles , primary amino compound , (trifluoromethyl)benzenes .


The molecule <smiles>[O-]C(=O)c1ccc(C=O)o1</smiles> <smiles>[O-]C(=O)c1ccc(C=O)o1</smiles> is A furancarboxylate that is the conjugate base of 5-formyl-2-furoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as furancarboxylate , aldehydic acid anion .


The molecule <smiles>OC(O)c1ccc(o1)C([O-])=O</smiles> <smiles>OC(O)c1ccc(o1)C([O-])=O</smiles> is A furancarboxylate that is the conjugate base of 5-(dihydroxymethyl)-2-furoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as furancarboxylate .


The molecule <smiles>O[C@H]1[C@H](O)[C@H](OC(=O)[C@@H]1O)C([O-])=O</smiles> <smiles>O[C@H]1[C@H](O)[C@H](OC(=O)[C@@H]1O)C([O-])=O</smiles> is A carbohydrate acid anion that is the conjugate base of D-glucaro-1,5-lactone, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as carbohydrate acid anion .


The molecule <smiles>CCCCCCCCc1c(CC)nc2ncnn2c1N</smiles> <smiles>CCCCCCCCc1c(CC)nc2ncnn2c1N</smiles> is A member of the class of triazolopyrimidines that is [1,2,4]triazolo[1,5-a]pyrimidin-7-amine carrying additional ethyl and octyl substituents at positions 5 and 6 respectively. A fungicide for the control of late blight and downey mildew on potatoes and other crops including vines. It has the role of mitochondrial cytochrome-bc1 complex inhibitor . It has the role of antifungal agrochemical . It is also related to or classified as aromatic amine , triazolopyrimidines .


The molecule <smiles>O[C@H]1[C@H](O)[C@H](OC(=O)[C@@H]1O)C(O)=O</smiles> <smiles>O[C@H]1[C@H](O)[C@H](OC(=O)[C@@H]1O)C(O)=O</smiles> is A glucarolactone formed via intramolecular cyclocondensation of the 5-hydroxy and 1-carboxy groups of D-glucaric acid. Its functional parent is D-glucaric acid . It is a conjugate acid of D-glucaro-1,5-lactone(1-) . It is also related to or classified as glucarolactone  . It is also related to or classified as carbohydrate acid .


The molecule <smiles>OC(=O)c1ccc(o1)C(O)=O</smiles> <smiles>OC(=O)c1ccc(o1)C(O)=O</smiles> is A member of the class of furans carrying two carboxy substituents at positions 2 and 5. It has the role of human urinary metabolite . It is a conjugate acid of furan-2,5-dicarboxylate . It is also related to or classified as furans , dicarboxylic acid .


The molecule <smiles>OCCn1cc(c(n1)-c1ccncc1)-c1ccc2\C(CCc2c1)=N\O</smiles> <smiles>OCCn1cc(c(n1)-c1ccncc1)-c1ccc2\C(CCc2c1)=N\O</smiles> is A member of the class of pyrazoles that is 1-(2-hydroxyethyl)pyrazole carrying additional 4-pyridyl and 1-(hydroxyimino)indan-5-yl substituents at positions 3 and 4 respectively. It has the role of antineoplastic agent . It has the role of B-Raf inhibitor . It is also related to or classified as primary alcohol  . It is also related to or classified as ketoxime  . It is also related to or classified as pyrazoles , pyridines , indanes .


The molecule <smiles>Cc1sc(c(C(=O)NCC=C)c1C)[Si](C)(C)C</smiles> <smiles>Cc1sc(c(C(=O)NCC=C)c1C)[Si](C)(C)C</smiles> is A monocarboxylic acid amide obtained by formal condensation of the carboxy group from 4,5-dimethyl-2-(trimethylsilyl)thiophene-3-carboxlic acid with the amino group of allylamine. A fungicide seed dressing for cereals used mainly to control 'take-all'. It has the role of antifungal agrochemical .   It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as organosilicon compound , thiophenes , amide fungicide , olefinic compound .


The molecule <smiles>[O-]C(=O)c1ccc(o1)C([O-])=O</smiles> <smiles>[O-]C(=O)c1ccc(o1)C([O-])=O</smiles> is A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of furan-2,5-dicarboxylic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as furancarboxylate .


The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC</smiles> <smiles>CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate(7-) in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as octanoyl. It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate(7-)  .


The molecule <smiles>COC(=O)C[C@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1</smiles> <smiles>COC(=O)C[C@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1</smiles> is A member of the class of thienotriazolodiazepines that is the methyl ester of [(6R)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetic acid. It is also related to or classified as methyl ester  . It is also related to or classified as monochlorobenzenes , thienotriazolodiazepine .


The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC</smiles> <smiles>CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate(5-) in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as octanoyl. It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate(5-)  .


The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCC</smiles> <smiles>CCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as octanoyl. It is a conjugate acid of 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate)(5-) . It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate  . It is also related to or classified as octanoate ester  .


The molecule <smiles>COC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1</smiles> <smiles>COC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1</smiles> is A member of the class of thienotriazolodiazepines that is the methyl ester of [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetic acid. A bromodomain and extra-terminal domain (BET)-specific inhibitor that belongs to a group of thienodiazepine-based compounds. It is also related to or classified as methyl ester  . It is also related to or classified as monochlorobenzenes , thienotriazolodiazepine .


The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCC</smiles> <smiles>CCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as octanoyl. It is a conjugate acid of 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate)(5-) . It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate  . It is also related to or classified as octanoate ester  .


The molecule <smiles>[O-]P([O-])(=O)OCc1coc(C=O)c1</smiles> <smiles>[O-]P([O-])(=O)OCc1coc(C=O)c1</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 5-(phosphooxymethyl)-2-furancarboxaldehyde; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC</smiles> <smiles>CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate(5-) in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as octanoyl. It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate(5-)  .


The molecule <smiles>OP(O)(=O)OCc1coc(C=O)c1</smiles> <smiles>OP(O)(=O)OCc1coc(C=O)c1</smiles> is A member of the class of furans that is 2-furfural substituted at position 4 by a phosphooxymethyl group. It has the role of bacterial metabolite . It is a conjugate acid of 4-(phosphooxymethyl)-2-furancarboxaldehyde(2-) .   It is also related to or classified as arenecarbaldehyde  . It is also related to or classified as furans , organic phosphate .


The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCC</smiles> <smiles>CCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as octanoyl. It is a conjugate acid of 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4,5-trisphosphate)(7-) . It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate  . It is also related to or classified as octanoate ester  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate(5-) in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate(5-)  .


The molecule <smiles>[NH3+][C@@H](CCC(=O)NCCc1ccc(O)cc1)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CCC(=O)NCCc1ccc(O)cc1)C([O-])=O</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of gamma-glutamyltyramine. It is also related to or classified as L-alpha-amino acid zwitterion  .


The molecule <smiles>C[C@H](O)CONC(=O)c1oc2c(F)cncc2c1Nc1ccc(I)cc1F</smiles> <smiles>C[C@H](O)CONC(=O)c1oc2c(F)cncc2c1Nc1ccc(I)cc1F</smiles> is A monocarboxylic acid amide obtained by formal condensation of the carboxy group of 7-fluoro-3-[(2-fluoro-4-iodophenyl)amino]furo[3,2-c]pyridine-2-carboxylic acid with the amino group of (2S)-1-(aminooxy)propan-2-ol. It has the role of antineoplastic agent . It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor . It is also related to or classified as monocarboxylic acid amide  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as organoiodine compound  . It is also related to or classified as organofluorine compound  . It is also related to or classified as aromatic amine , furopyridine , secondary amino compound .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). Its functional parent is hexadecanoic acid . It is a conjugate acid of 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4,5-trisphosphate)(7-) . It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate  .


The molecule <smiles>N[C@@H](CCC(=O)NCCc1ccc(O)cc1)C(O)=O</smiles> <smiles>N[C@@H](CCC(=O)NCCc1ccc(O)cc1)C(O)=O</smiles> is an L-glutamine derivative obtained by formal condensation of the side-chain carboxy group of glutamic acid with the amino group of tyramine. It has the role of bacterial metabolite . Its functional parent is tyramine . It is also related to or classified as L-glutamine derivative , dicarboxylic acid monoamide .


The molecule <smiles>COc1ccc(cc1OC)C(=C/C(=O)N1CCOCC1)\c1ccc(F)cc1</smiles> <smiles>COc1ccc(cc1OC)C(=C/C(=O)N1CCOCC1)\c1ccc(F)cc1</smiles> is an enamide resulting from the formal condensation of (2Z)-3-(4-fluorophenyl)-3-(3,4-dimethoxyphenyl)acrylic acid with the amino group of morpholine. It is also related to or classified as tertiary carboxamide  .  It is also related to or classified as organofluorine compound  .  It is also related to or classified as enamide  . It is also related to or classified as aromatic ether , morpholines .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). Its functional parent is hexadecanoic acid . It is a conjugate acid of 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate)(5-) . It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate(5-) in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate(5-)  .


The molecule <smiles>O1[C@@]2([C@H]([C@@]([C@@H]([C@@H]1O)O)([H])OC2)O)[H]</smiles> <smiles>O1[C@@]2([C@H]([C@@]([C@@H]([C@@H]1O)O)([H])OC2)O)[H]</smiles> is an anhydrohexose obtained by formation of a ring across the 3 and 6 positions of alpha-L-galactopyranose. It has the role of marine metabolite . Its functional parent is alpha-L-galactose . It is also related to or classified as anhydrohexose  . It is also related to or classified as bridged compound .


The molecule <smiles>NCc1cc(COP(O)(O)=O)co1</smiles> <smiles>NCc1cc(COP(O)(O)=O)co1</smiles> is A member of the class of furans that is 2-furylmethylamine substituted at position 4 by a phosphooxymethyl group. It has the role of bacterial metabolite . It is a conjugate acid of [5-(ammoniomethyl)-3-furyl]methyl phosphate(1-) . It is also related to or classified as furans , organic phosphate , primary amino compound .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 4-phosphate(3-) in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 4-phosphate(3-)  .


The molecule <smiles>[NH3+]Cc1cc(COP([O-])([O-])=O)co1</smiles> <smiles>[NH3+]Cc1cc(COP([O-])([O-])=O)co1</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups and protonation of the amino group of [5-(aminomethyl)-3-furyl]methyl phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). Its functional parent is hexadecanoic acid . It is a conjugate acid of 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate)(5-) . It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate  .


The molecule <smiles>C(=O)(NC1=CC=C(C=C1)NC2=NC=CC(=N2)NC3=NNC(=C3)C4CCCC4)NC5=CC=CC(=C5)C(F)(F)F</smiles> <smiles>C(=O)(NC1=CC=C(C=C1)NC2=NC=CC(=N2)NC3=NNC(=C3)C4CCCC4)NC5=CC=CC(=C5)C(F)(F)F</smiles> is A member of the class of phenylureas that is urea with 4-[[4-[(5-cyclopentylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl and 3-[3-(trifluoromethyl)phenyl substituents at positions N1 and N3. It has the role of antineoplastic agent . It is also related to or classified as phenylureas , cyclopentanes , pyrazoles , aminopyrimidine , secondary amino compound .


The molecule <smiles>COc1ccc(cc1)C(CN)C1(O)CCCCC1</smiles> <smiles>COc1ccc(cc1)C(CN)C1(O)CCCCC1</smiles> is A  monomethoxybenzene that is the N,N-didesmethyl derivative of venlafaxine. It has the role of drug metabolite . It has the role of marine xenobiotic metabolite . It is also related to or classified as amino alcohol , cyclohexanols , monomethoxybenzene , primary amino compound .


The molecule <smiles>O[C@@H]([C@@H]1OC[C@H](O)[C@H]1O)C([O-])=O</smiles> <smiles>O[C@@H]([C@@H]1OC[C@H](O)[C@H]1O)C([O-])=O</smiles> is A carbohydrate acid anion that is the conjugate base of 3,6-anhydro-L-galactonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of marine metabolite . Its functional parent is L-galactonate . It is also related to or classified as carbohydrate acid anion .


The molecule <smiles>COc1ccc(cc1OC)C(=C\C(=O)N1CCOCC1)\c1ccc(F)cc1</smiles> <smiles>COc1ccc(cc1OC)C(=C\C(=O)N1CCOCC1)\c1ccc(F)cc1</smiles> is an enamide resulting from the formal condensation of (2E)-3-(4-fluorophenyl)-3-(3,4-dimethoxyphenyl)acrylic acid with the amino group of morpholine. It is also related to or classified as tertiary carboxamide  .  It is also related to or classified as organofluorine compound  .  It is also related to or classified as enamide  . It is also related to or classified as aromatic ether , morpholines .


The molecule <smiles>Cc1nnc(-c2ccccc2)c(=O)[nH]1</smiles> <smiles>Cc1nnc(-c2ccccc2)c(=O)[nH]1</smiles> is A member of the class of 1,2,4-triazines that is  metamitron in which the amino group has been replaced by a hydrogen atom. It is a metabolite of  metamitron. It has the role of marine xenobiotic metabolite . Its functional parent is metamitron . It is also related to or classified as 1,2,4-triazines .


The molecule <smiles>NC(=[NH2+])NCCCC(=[NH2+])C([O-])=O</smiles> <smiles>NC(=[NH2+])NCCCC(=[NH2+])C([O-])=O</smiles> is A guanidinium ion obtained by protonation of iminoarginine; major species at pH 7.3. It is also related to or classified as guanidinium ion  .


The molecule <smiles>CC1CNCCN1S(=O)(=O)c1cccc2cnccc12</smiles> <smiles>CC1CNCCN1S(=O)(=O)c1cccc2cnccc12</smiles> is A member of the class of N-sulfonylpiperazines that is 2-methylpiperazine substituted at position 1 by a 5-isoquinolinesulfonyl group. It has the role of EC 2.7.11.13 (protein kinase C) inhibitor . It is also related to or classified as isoquinolines , N-sulfonylpiperazine .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 4-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). Its functional parent is hexadecanoic acid . It is a conjugate acid of 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate)(3-) . It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 4-phosphate  .


The molecule <smiles>CCc1cccc(CC)c1N(COC)C(=O)C(O)=O</smiles> <smiles>CCc1cccc(CC)c1N(COC)C(=O)C(O)=O</smiles> is an oxo monocarboxylic acid that is oxoacetic acid substituted by a (2,6-diethylphenyl)(methoxymethyl)amino group at position 2. It is a metabolite of the herbicide alachlor. It has the role of marine xenobiotic metabolite . It is also related to or classified as ether  . It is also related to or classified as oxo monocarboxylic acid , aromatic amide .


The molecule <smiles>Cc1ccc2[nH]nnc2c1</smiles> <smiles>Cc1ccc2[nH]nnc2c1</smiles> is A member of the class of  benzotriazoles that is 1H-benzotriazole substituted by a methyl group at position 5. It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as benzotriazoles .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate(7-) in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate(7-)  .


The molecule <smiles>CC(C)(C)c1n[nH]c(=O)n(N)c1=O</smiles> <smiles>CC(C)(C)c1n[nH]c(=O)n(N)c1=O</smiles> is A member of the class of  1,2,4-triazines that is 1,2,4-triazine-3,5(2H,4H)-dione substituted by an amino group at position 4 and a tert-butyl group at position 6. It is a metabolite of metribuzin. It has the role of marine xenobiotic metabolite .  It is also related to or classified as diketone  . It is also related to or classified as 1,2,4-triazines .


The molecule <smiles>CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(C)n1</smiles> <smiles>CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(C)n1</smiles> is A sulfonamide that is benzenesulfonamide substituted by an acetylamino group at position 4 and a 4,6-dimethyl-pyrimidin-2-yl group at the nitrogen atom. It is a metabolite of the antibiotic sulfamethazine. It has the role of marine xenobiotic metabolite .  It is also related to or classified as sulfonamide  . It is also related to or classified as acetamides , pyrimidines .


The molecule <smiles>COc1ccc(cc1OC)C(=CC(=O)N1CCOCC1)c1ccc(F)cc1</smiles> <smiles>COc1ccc(cc1OC)C(=CC(=O)N1CCOCC1)c1ccc(F)cc1</smiles> is A mixture comprising approximately equal amounts of (E)- and (Z)-fluomorph. It is used as an agrochemical fungicide for the control oomcyetes such as downey mildew on vegetables and grapes. It has the role of antifungal agrochemical . It is also related to or classified as mixture , morpholine fungicide .


The molecule <smiles>CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1</smiles> <smiles>CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1</smiles> is A sulfonamide that is benzenesulfonamide substituted by an acetylamino group at position 4 and a 1,3-thiazol-2-yl group at the nitrogen atom. It is a metabolite of sulfathiazole. It has the role of marine xenobiotic metabolite .  It is also related to or classified as sulfonamide  . It is also related to or classified as acetamides , 1,3-thiazoles .


The molecule <smiles>CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1</smiles> <smiles>CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1</smiles> is A  sulfonamide that is benzenesulfonamide substituted by an acetylamino group at position 4 and a pyrimidin-2-yl group at the nitrogen atom. It is a metabolite of the drug sulfadiazine. It has the role of marine xenobiotic metabolite .  It is also related to or classified as sulfonamide  . It is also related to or classified as acetamides , pyrimidines .


The molecule <smiles>CCOCN(C(=O)C(O)=O)c1c(C)cccc1CC</smiles> <smiles>CCOCN(C(=O)C(O)=O)c1c(C)cccc1CC</smiles> is A monocarboxylic acid that is oxoacetic acid substituted by a (ethoxymethyl)(2-ethyl-6-methylphenyl)amino group at position 2. It is a metabolite of acetochlor. It has the role of marine xenobiotic metabolite .  It is also related to or classified as ether  . It is also related to or classified as monocarboxylic acid , aromatic amide .


The molecule <smiles>CCc1cccc(CC)c1N(COC)C(=O)CS(O)(=O)=O</smiles> <smiles>CCc1cccc(CC)c1N(COC)C(=O)CS(O)(=O)=O</smiles> is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by (2,6-diethylphenyl)(methoxymethyl)amino group at position 2. It is a metabolite of alachlor. It has the role of marine xenobiotic metabolite . It is also related to or classified as ether  . It is also related to or classified as organosulfonic acid  . It is also related to or classified as aromatic amide .


The molecule <smiles>CCOCN(C(=O)CS(O)(=O)=O)c1c(C)cccc1CC</smiles> <smiles>CCOCN(C(=O)CS(O)(=O)=O)c1c(C)cccc1CC</smiles> is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by an (ethoxymethyl)(2-ethyl-6-methylphenyl)amino group at position 2. It has the role of marine xenobiotic metabolite . It is also related to or classified as ether  . It is also related to or classified as organosulfonic acid  . It is also related to or classified as aromatic amide .


The molecule <smiles>S1C=CC(=C1C(OC)=O)S(NC(=O)NC=2N=C(N=C(N2)OC)C)(=O)=O</smiles> <smiles>S1C=CC(=C1C(OC)=O)S(NC(=O)NC=2N=C(N=C(N2)OC)C)(=O)=O</smiles> is A methyl ester resulting from the formal condensation of the carboxy group of thifensulfuron with methanol. It is used  as a post-emergence herbicide for the control of grass and broad-leaved weeds. It has the role of herbicide . It has the role of agrochemical . It has the role of xenobiotic . It has the role of environmental contaminant . Its functional parent is thifensulfuron . It is also related to or classified as methyl ester  .   It is also related to or classified as N-sulfonylurea  . It is also related to or classified as 1,3,5-triazines , thiophenes .


The molecule <smiles>COCC(C)N(C(=O)C(O)=O)c1c(C)csc1C</smiles> <smiles>COCC(C)N(C(=O)C(O)=O)c1c(C)csc1C</smiles> is A monocarboxylic acid that is oxoacetic acid substituted by a (2,4-dimethylthiophen-3-yl)(1-methoxypropan-2-yl)amino group at position 2. It is a metabolite of the herbicide dimethenamid. It has the role of marine xenobiotic metabolite .  It is also related to or classified as ether  . It is also related to or classified as monocarboxylic acid , thiophenes , aromatic amide .


The molecule <smiles>COCC(C)N(C(=O)CS(O)(=O)=O)c1c(C)csc1C</smiles> <smiles>COCC(C)N(C(=O)CS(O)(=O)=O)c1c(C)csc1C</smiles> is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a (2,4-dimethylthiophen-3-yl)(1-methoxypropan-2-yl)amino group at position 2. It has the role of marine xenobiotic metabolite . It is also related to or classified as ether  .  It is also related to or classified as organosulfonic acid  . It is also related to or classified as thiophenes , aromatic amide .


The molecule <smiles>CCc1cccc(C)c1N([C@H](C)COC)C(=O)C(O)=O</smiles> <smiles>CCc1cccc(C)c1N([C@H](C)COC)C(=O)C(O)=O</smiles> is the (R)-enantiomer of  [(2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)amino](oxo)acetic acid. It is also related to or classified as [(2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)amino](oxo)acetic acid  .


The molecule <smiles>CN(C)S(=O)(=O)Nc1ccccc1</smiles> <smiles>CN(C)S(=O)(=O)Nc1ccccc1</smiles> is A member of the class of sulfamides that is N-phenylsulfuric diamide substituted by two methyl groups at the amino nitrogen atom. It is a metabolite of the agrochemical dichlofluanid. It has the role of marine xenobiotic metabolite . It is also related to or classified as sulfamides .


The molecule <smiles>CNC(=O)Nc1ccc(Cl)c(Cl)c1</smiles> <smiles>CNC(=O)Nc1ccc(Cl)c(Cl)c1</smiles> is A member of the class of phenylureas that is urea in which a hydrogens attached to one nitrogen is substituted by a methyl group, and one of the hydrogens attached to the other nitrogen is substituted by a 3,4-dichlorophenyl group. It is a metabolite of diuron. It has the role of marine xenobiotic metabolite . It is also related to or classified as a 1-methyl-3-phenylurea  . It is also related to or classified as dichlorobenzene  . It is also related to or classified as phenylureas .


The molecule <smiles>NC(=O)Nc1ccc(Cl)c(Cl)c1</smiles> <smiles>NC(=O)Nc1ccc(Cl)c(Cl)c1</smiles> is A member of the class of ureas that is urea substituted by a 3,4-dichlorophenyl group at position 1. It is a metabolite of the herbicide diuron. It has the role of marine xenobiotic metabolite .  It is also related to or classified as dichlorobenzene  . It is also related to or classified as phenylureas .


The molecule <smiles>CNC(=O)Nc1ccc(cc1)C(C)C</smiles> <smiles>CNC(=O)Nc1ccc(cc1)C(C)C</smiles> is A member of the class of phenylureas that is 1-methylurea substituted by a p-cumenyl group at position 3. It is a metabolite of the herbicide isoproturon. It has the role of marine xenobiotic metabolite . It is also related to or classified as a 1-methyl-3-phenylurea  . It is also related to or classified as phenylureas .


The molecule <smiles>CCc1cccc(C)c1N([C@@H](C)COC)C(=O)C(O)=O</smiles> <smiles>CCc1cccc(C)c1N([C@@H](C)COC)C(=O)C(O)=O</smiles> is the (S)-enantiomer of  [(2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)amino](oxo)acetic acid. It is also related to or classified as [(2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)amino](oxo)acetic acid  .


The molecule <smiles>CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1</smiles> <smiles>CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1</smiles> is an  aromatic ketone that is cyclohexane-1,3-dione substituted by a 2-chloro-4-(methylsulfonyl)benzoyl group at position 2. It has the role of carotenoid biosynthesis inhibitor . It has the role of herbicide . It has the role of xenobiotic . It has the role of environmental contaminant .   It is also related to or classified as sulfone  . It is also related to or classified as beta-triketone , cyclohexanones , aromatic ketone .


The molecule <smiles>CC(C)Nc1nc(N)nc(O)n1</smiles> <smiles>CC(C)Nc1nc(N)nc(O)n1</smiles> is A diamino-1,3,5-triazine that is N-(propan-2-yl)-1,3,5-triazine-2,4-diamine substituted by a hydroxy group at position 2. It is a metabolite of the herbicide atrazine. It has the role of marine xenobiotic metabolite . It is also related to or classified as diamino-1,3,5-triazine , heteroaryl hydroxy compound .


The molecule <smiles>CCc1cccc(C)c1N([C@@H](C)COC)C(=O)CS(O)(=O)=O</smiles> <smiles>CCc1cccc(C)c1N([C@@H](C)COC)C(=O)CS(O)(=O)=O</smiles> is the (S)-enantiomer of  2-[(2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)amino]-2-oxoethanesulfonic acid. It is also related to or classified as 2-[(2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)amino]-2-oxoethanesulfonic acid  .


The molecule <smiles>CCNc1nc(O)nc(NC(C)(C)C)n1</smiles> <smiles>CCNc1nc(O)nc(NC(C)(C)C)n1</smiles> is A diamino-1,3,5-triazine that is 1,3,5-triazin-2-ol substituted by a tert-butylamino group at position 4 and an ethylamino group at position 6. It is a metabolite of the herbicide terbutylazine,. It has the role of marine xenobiotic metabolite . It is also related to or classified as diamino-1,3,5-triazine , heteroaryl hydroxy compound .


The molecule <smiles>CN(C)S(=O)(=O)Nc1ccc(C)cc1</smiles> <smiles>CN(C)S(=O)(=O)Nc1ccc(C)cc1</smiles> is A member of the class of  sulfamides that is N,N-dimethylsulfuric diamide substituted by a 4-methylphenyl group at the amino nitrogen atom. It is a metabolite of the agrochemical tolylfluanid. It has the role of marine xenobiotic metabolite . It is also related to or classified as sulfamides .


The molecule <smiles>CC(C)N(C(=O)C(O)=O)c1ccc(F)cc1</smiles> <smiles>CC(C)N(C(=O)C(O)=O)c1ccc(F)cc1</smiles> is A monocarboxylic acid that is oxoacetic acid substituted by a (4-fluorophenyl)(propan-2-yl)amino group at position 2. It is a metabolite of the herbicide flufenacet.   It is also related to or classified as monofluorobenzenes  . It is also related to or classified as monocarboxylic acid , aromatic amide .


The molecule <smiles>CC(C)N(C(=O)CS(O)(=O)=O)c1ccc(F)cc1</smiles> <smiles>CC(C)N(C(=O)CS(O)(=O)=O)c1ccc(F)cc1</smiles> is an  organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a (4-fluorophenyl)(propan-2-yl)amino group at position 2. It is metabolite of the herbicide flufenacet. It has the role of marine xenobiotic metabolite . It is also related to or classified as organosulfonic acid  .  It is also related to or classified as monofluorobenzenes  . It is also related to or classified as aromatic amide .


The molecule <smiles>CC(C)(Oc1ccc(cc1)C(=O)c1ccc(Cl)cc1)C(O)=O</smiles> <smiles>CC(C)(Oc1ccc(cc1)C(=O)c1ccc(Cl)cc1)C(O)=O</smiles> is A monocarboxylic acid that is 2-methylpropanoic acid substituted by a 4-(4-chlorobenzoyl)phenoxy group at position 2. It is a metabolite of the drug fenofibrate. It has the role of drug metabolite . It has the role of marine xenobiotic metabolite . It is also related to or classified as chlorobenzophenone , monocarboxylic acid , aromatic ketone .


The molecule <smiles>CC(C)NCC(O)COc1ccc(CC(O)=O)cc1</smiles> <smiles>CC(C)NCC(O)COc1ccc(CC(O)=O)cc1</smiles> is A monocarboxylic acid that is phenylacetic acid substituted by a 2-hydroxy-3-(propan-2-ylamino)propoxy group at position 4. It is a metabolite of the drug atenolol. It has the role of drug metabolite . It has the role of marine xenobiotic metabolite .   It is also related to or classified as secondary alcohol  . It is also related to or classified as monocarboxylic acid , aromatic ether , secondary amino compound .


The molecule <smiles>CCc1cccc(C)c1N([C@H](C)COC)C(=O)CS(O)(=O)=O</smiles> <smiles>CCc1cccc(C)c1N([C@H](C)COC)C(=O)CS(O)(=O)=O</smiles> is the (R)-enantiomer of  2-[(2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)amino]-2-oxoethanesulfonic acid. It is also related to or classified as 2-[(2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)amino]-2-oxoethanesulfonic acid  .


The molecule <smiles>Nc1cnnc(O)c1Cl</smiles> <smiles>Nc1cnnc(O)c1Cl</smiles> is A heteroaryl hydroxy compound that is pyridazin-3-ol substituted by an amino group at position 5 and a chloro group at position 4. It is a metabolite of the herbicide chloridazone. It has the role of marine xenobiotic metabolite . It is also related to or classified as organochlorine compound  .  It is also related to or classified as primary arylamine  . It is also related to or classified as pyridazines , heteroaryl hydroxy compound .


The molecule <smiles>CC(C)(C)Nc1nc(N)nc(O)n1</smiles> <smiles>CC(C)(C)Nc1nc(N)nc(O)n1</smiles> is A diamino-1,3,5-triazine that is 1,3,5-triazin-2-ol substituted by an amino group at position 4 and a tert-butylamino group at position 6. It is metabolite of the herbicide terbutylazine. It has the role of marine xenobiotic metabolite . It is also related to or classified as diamino-1,3,5-triazine , heteroaryl hydroxy compound .


The molecule <smiles>OC(=O)C(C1CCCCN1)c1ccccc1</smiles> <smiles>OC(=O)C(C1CCCCN1)c1ccccc1</smiles> is A monocarboxylic acid that is phenylacetic acid substituted by a piperidin-2-yl group at position 2. It is a metabolite of the drug methylphenidate. It has the role of drug metabolite . It has the role of marine xenobiotic metabolite . It is also related to or classified as monocarboxylic acid , piperidines .


The molecule <smiles>COc1cc(OC)nc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)n1</smiles> <smiles>COc1cc(OC)nc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)n1</smiles> is A sulfonamide that is benzenesulfonamide substituted by an acetylamino group at position 4 and a 4,6-dimethoxy-pyrimidin-2-yl group at the nitrogen atom. It is a metabolite of the sulfonamide antibiotic sulfadimethoxine. It has the role of marine xenobiotic metabolite .  It is also related to or classified as sulfonamide  . It is also related to or classified as acetamides , pyrimidines .


The molecule <smiles>OC[C@H]1OC(n2ccc(=O)[nH]c2=O)C(F)(F)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(n2ccc(=O)[nH]c2=O)C(F)(F)[C@@H]1O</smiles> is A pyrimidine 2'-deoxyribonucleoside that is uridine in which the hydroxy group at position 2' has been replaced by two fluoro substituents. It is a metabolite of the drug gemcitabine. It has the role of marine xenobiotic metabolite .  It is also related to or classified as organofluorine compound  . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside .


The molecule <smiles>CC(C)N(C(=O)CS(O)(=O)=O)c1ccccc1</smiles> <smiles>CC(C)N(C(=O)CS(O)(=O)=O)c1ccccc1</smiles> is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a phenyl(propan-2-yl)amino group at position 2. It is a metabolite of the herbicide propachlor. It has the role of marine xenobiotic metabolite . It is also related to or classified as anilide  . It is also related to or classified as organosulfonic acid  .


The molecule <smiles>Nc1c(SC(F)(F)F)c(nn1-c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N</smiles> <smiles>Nc1c(SC(F)(F)F)c(nn1-c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N</smiles> is A member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, cyano, (trifluoromethyl)sulfanyl, and amino groups, respectively. It is a metabolite of the agrochemical fipronil. It has the role of marine xenobiotic metabolite . It is also related to or classified as organic sulfide  . It is also related to or classified as nitrile  . It is also related to or classified as dichlorobenzene  . It is also related to or classified as pyrazoles , (trifluoromethyl)benzenes .


The molecule <smiles>Cc1cccc(C)c1N(Cn1cccn1)C(=O)CS(O)(=O)=O</smiles> <smiles>Cc1cccc(C)c1N(Cn1cccn1)C(=O)CS(O)(=O)=O</smiles> is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a (2,6-dimethylphenyl)(1H-pyrazol-1-ylmethyl)amino group at position 2. It is metabolite of the herbicide metazachlor. It has the role of marine xenobiotic metabolite .  It is also related to or classified as organosulfonic acid  . It is also related to or classified as pyrazoles , aromatic amide .


The molecule <smiles>COCCN(C(=O)CS(O)(=O)=O)c1c(C)cccc1C</smiles> <smiles>COCCN(C(=O)CS(O)(=O)=O)c1c(C)cccc1C</smiles> is an  organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a (2,6-dimethylphenyl)(2-methoxyethyl)amino group at position 2. It is a metabolite of the herbicide dimethachlor. It has the role of marine xenobiotic metabolite . It is also related to or classified as ether  . It is also related to or classified as organosulfonic acid  . It is also related to or classified as aromatic amide .


The molecule <smiles>C(C(C(C(C(O)=O)(F)F)(F)F)(F)F)(F)(F)F</smiles> <smiles>C(C(C(C(C(O)=O)(F)F)(F)F)(F)F)(F)(F)F</smiles> is A monocarboxylic acid that is perfluorinated pentanoic acid. It has the role of xenobiotic . It has the role of environmental contaminant . Its functional parent is valeric acid . It is also related to or classified as fluoroalkanoic acid .


The molecule <smiles>COCCN(C(=O)C(O)=O)c1c(C)cccc1C</smiles> <smiles>COCCN(C(=O)C(O)=O)c1c(C)cccc1C</smiles> is A monocarboxylic acid that is oxoacetic acid substituted by a (2,6-dimethylphenyl)(2-methoxyethyl)amino group at position 2. It has the role of marine xenobiotic metabolite .  It is also related to or classified as ether  . It is also related to or classified as monocarboxylic acid , aromatic amide .


The molecule <smiles>CN[C@H]1[C@@H](C)O[C@@H](O[C@@H]2[C@@H](O)c3cc4C(=O)c5c(O)cc(OC)cc5C(=O)c4c(O)c3-c3c(O)c(C(=O)N[C@H](C)C(O)=O)c(C)cc23)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CN[C@H]1[C@@H](C)O[C@@H](O[C@@H]2[C@@H](O)c3cc4C(=O)c5c(O)cc(OC)cc5C(=O)c4c(O)c3-c3c(O)c(C(=O)N[C@H](C)C(O)=O)c(C)cc23)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O</smiles> is A member of the class of pradimicins that is isolated from the cultured broth of Actinomadura hibisca No. P157-2 (ATCC 53557). Its functional parent is D-alanine .   It is also related to or classified as carboxylic acid  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as p-quinones , polyphenol , aromatic ether , disaccharide derivative , pradimicin , L-alanine derivative .


The molecule <smiles>CCNc1nc(O)nc(NCC)n1</smiles> <smiles>CCNc1nc(O)nc(NCC)n1</smiles> is A diamino-1,3,5-triazine that is N,N'-diethyl-1,3,5-triazine-2,4-diamine substituted by a hydroxy group at position 2. It is a metabolite of the herbicide simazine. It has the role of marine xenobiotic metabolite . It is also related to or classified as diamino-1,3,5-triazine , heteroaryl hydroxy compound .


The molecule <smiles>Cn1ncc(N)c(Cl)c1=O</smiles> <smiles>Cn1ncc(N)c(Cl)c1=O</smiles> is A pyridazinone that is pyridazin-3(2H)-one substituted by an amino group at position 5, a chloro group at position 4 and a methyl group at position 2. It is a metabolite of the herbicide chloridazone.jfuyklriltoil. It has the role of marine xenobiotic metabolite .  It is also related to or classified as organochlorine compound  . It is also related to or classified as primary arylamine  . It is also related to or classified as pyridazinone .


The molecule <smiles>Nc1c(c(nn1-c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N)C(F)(F)F</smiles> <smiles>Nc1c(c(nn1-c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N)C(F)(F)F</smiles> is A member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, cyano, trifluoromethyl, and amino groups, respectively. It has the role of marine xenobiotic metabolite . It is also related to or classified as nitrile  . It is also related to or classified as dichlorobenzene  . It is also related to or classified as pyrazoles , (trifluoromethyl)benzenes .


The molecule <smiles>OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> <smiles>OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> is A fluoroalkanoic acid that is perfluorinated undecanoic acid. It has the role of xenobiotic . It has the role of environmental contaminant . Its functional parent is undecanoic acid . It is also related to or classified as fluoroalkanoic acid .


The molecule <smiles>CNC(NCCSCc1ccc(CN(C)(C)=O)o1)=C[N+]([O-])=O</smiles> <smiles>CNC(NCCSCc1ccc(CN(C)(C)=O)o1)=C[N+]([O-])=O</smiles> is A N-oxide derivative of ranitidine. It has the role of drug metabolite . It has the role of marine xenobiotic metabolite .  It is also related to or classified as N-oxide  . It is also related to or classified as furans , C-nitro compound .


The molecule <smiles>Cc1cccc(C)c1N(Cn1cccn1)C(=O)C(O)=O</smiles> <smiles>Cc1cccc(C)c1N(Cn1cccn1)C(=O)C(O)=O</smiles> is A monocarboxylic acid that is oxoacetic acid substituted by a (2,6-dimethylphenyl)(1H-pyrazol-1-ylmethyl)amino group at position 2. It is metabolite of the herbicide metazachlor. It has the role of marine xenobiotic metabolite . It is also related to or classified as monocarboxylic acid , pyrazoles , aromatic amide .


The molecule <smiles>Nc1nc(=O)n(cc1CO)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O1</smiles> <smiles>Nc1nc(=O)n(cc1CO)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O1</smiles> is A pyrimidine 2'-deoxyribonucleoside 5'-diphosphate that is 2'-deoxycytidine 5'-diphosphate (CDP) substituted by a hydroxymethyl group at position 5. Its functional parent is CDP . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside 5'-diphosphate .


The molecule <smiles>OC(=O)C=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> <smiles>OC(=O)C=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> is A fluorotelomer that is dec-2-enoic acid substituted by fluoro groups at positions 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10 and 10 respectively. It has the role of xenobiotic . It has the role of persistent organic pollutant . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid , fluorotelomer .


The molecule <smiles>C(C(C(F)(F)F)(F)F)(C(C(C(=C(C(O)=O)[H])F)(F)F)(F)F)(F)F</smiles> <smiles>C(C(C(F)(F)F)(F)F)(C(C(C(=C(C(O)=O)[H])F)(F)F)(F)F)(F)F</smiles> is A fluorotelomer that is oct-2-enoic acid substituted by fluoro groups at positions 3, 4, 4, 5, 5,6, 6, 7, 7, 8, 8 and 8 respectively. It has the role of xenobiotic . It has the role of persistent organic pollutant . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid , fluorotelomer .


The molecule <smiles>CO\C=C(\C(O)=O)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1</smiles> <smiles>CO\C=C(\C(O)=O)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1</smiles> is an aryloxypyrimidine having a 4,6-diphenoxypyrimidine skeleton in which one of the phenyl rings is cyano-substituted at C-2 and the other carries a 1-carboxy-2-methoxyethenyl substituent, also at C-2. It is a metabolite of the fungicidal agrochemical azoxystrobin. It has the role of marine xenobiotic metabolite . It is also related to or classified as nitrile  . It is also related to or classified as enol ether  . It is also related to or classified as aryloxypyrimidine , aromatic ether .


The molecule <smiles>OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> <smiles>OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> is A monocarboxylic acid that is perfluorinated hexanoic acid. It has the role of xenobiotic . It has the role of environmental contaminant . Its functional parent is hexanoic acid . It is also related to or classified as fluoroalkanoic acid .


The molecule <smiles>Nc1c(c(nn1-c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N)S(=O)(=O)C(F)(F)F</smiles> <smiles>Nc1c(c(nn1-c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N)S(=O)(=O)C(F)(F)F</smiles> is A member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, cyano, (trifluoromethyl)sulfonyl, and amino groups, respectively. It is a metabolite of the agrochemical fipronil. It has the role of marine xenobiotic metabolite . It is also related to or classified as nitrile  . It is also related to or classified as dichlorobenzene  .  It is also related to or classified as sulfone  . It is also related to or classified as pyrazoles , (trifluoromethyl)benzenes .


The molecule <smiles>OC(=O)C(N1CCc2sccc2C1)c1ccccc1Cl</smiles> <smiles>OC(=O)C(N1CCc2sccc2C1)c1ccccc1Cl</smiles> is A thienopyridine that is 6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylacetic acid substituted by a 2-chlorophenyl group at position 2. It is a metabolite of the drug  clopidogrel. It has the role of drug metabolite . It has the role of marine xenobiotic metabolite . It is also related to or classified as monocarboxylic acid , thienopyridine , tertiary amino compound , monochlorobenzenes .


The molecule <smiles>COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NCCC(C)(C)C</smiles> <smiles>COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NCCC(C)(C)C</smiles> is A dipeptide composed of N-(3,3-dimethylbutyl)-L-aspartic acid and methyl L-phenylalanate units joined by a peptide linkage. It has the role of xenobiotic . It has the role of sweetening agent . It has the role of environmental contaminant . It is also related to or classified as dipeptide  .


The molecule <smiles>CN(CC(O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> <smiles>CN(CC(O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> is A sulfonamide that is the N-methyl derivative of perfluorooctane sulfonamidoacetic acid. It has the role of xenobiotic . It has the role of environmental contaminant .  It is also related to or classified as sulfonamide  . It is also related to or classified as organofluorine compound  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>CCN(CC(O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> <smiles>CCN(CC(O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> is A sulfonamide that is the N-ethyl derivative of perfluorooctane sulfonamidoacetic acid. It has the role of xenobiotic . It has the role of environmental contaminant .  It is also related to or classified as sulfonamide  . It is also related to or classified as organofluorine compound  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>OP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> <smiles>OP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> is A monoalkyl phosphate that is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol in which the hydroxyl hydrogen is substituted by a phosphate group. It has the role of xenobiotic . It has the role of environmental contaminant .  It is also related to or classified as organofluorine compound  . It is also related to or classified as monoalkyl phosphate .


The molecule <smiles>CCc1cccc(C)c1N1C(C)COCC1=O</smiles> <smiles>CCc1cccc(C)c1N1C(C)COCC1=O</smiles> is A member of the class of  morpholines that is morpholin-3-one substituted by a 2-ethyl-6-methylphenyl group at position 4 and a methyl group at position 5. It is a metabolite of metolachlor. It has the role of marine xenobiotic metabolite .  It is also related to or classified as delta-lactam  . It is also related to or classified as morpholines .


The molecule <smiles>COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C)n1</smiles> <smiles>COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C)n1</smiles> is A member of the class of  benzamides that is N,N-dimethylbenzamide substituted by a formylamino group at position 4 and a [(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl group at position 2. It has the role of herbicide . It has the role of xenobiotic . It has the role of environmental contaminant .  It is also related to or classified as sulfonamide  . It is also related to or classified as benzamides , aromatic ether , pyrimidines , ureas .


The molecule <smiles>CC1(C)C(=O)Oc2ccc(OS(C)(=O)=O)cc12</smiles> <smiles>CC1(C)C(=O)Oc2ccc(OS(C)(=O)=O)cc12</smiles> is A methanesulfonate ester that is methanesulfonic acid in which the hydrogen of the hydroxy group has been replaced by a 3,3-dimethyl-2-oxo-2,3-dihydro-1-benzofuran-5-yl group. It is a metabolite of the herbicide ethofumesate. It has the role of marine xenobiotic metabolite . It is also related to or classified as methanesulfonate ester  . It is also related to or classified as gamma-lactone  . It is also related to or classified as 1-benzofurans .


The molecule <smiles>CNC(NCCS(=O)Cc1ccc(CN(C)C)o1)=C[N+]([O-])=O</smiles> <smiles>CNC(NCCS(=O)Cc1ccc(CN(C)C)o1)=C[N+]([O-])=O</smiles> is A sulfoxide derivative of the drug ranitidine. It has the role of drug metabolite . It has the role of marine xenobiotic metabolite . It is also related to or classified as sulfoxide  . It is also related to or classified as furans , C-nitro compound , tertiary amino compound .


The molecule <smiles>CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O</smiles> <smiles>CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O</smiles> is A member of the class of  pyrazoles that is antipyrine substituted by an acetylamino group at position 4. It is a drug metabolite of metamizole. It has the role of drug metabolite . It has the role of marine xenobiotic metabolite . Its functional parent is antipyrine . It is also related to or classified as acetamides , pyrazoles .


The molecule <smiles>COc1nc(NC(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)nc(n1)C(F)(F)F</smiles> <smiles>COc1nc(NC(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)nc(n1)C(F)(F)F</smiles> is A sulfonamide  that is benzenesulfonamide substituted by a trifluoromethyl group at position 2 and a [4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]carbamoyl group at the nitrogen atom. It has the role of herbicide . It has the role of xenobiotic . It has the role of environmental contaminant .  It is also related to or classified as N-sulfonylurea  . It is also related to or classified as methoxy-1,3,5-triazine , (trifluoromethyl)benzenes .


The molecule <smiles>COc1cc(O)c2C(=O)c3cc4[C@H](O)[C@@H](O[C@@H]5O[C@H](C)[C@H](N)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)c5cc(C)c(C(=O)N[C@H](C)C(O)=O)c(O)c5-c4c(O)c3C(=O)c2c1</smiles> <smiles>COc1cc(O)c2C(=O)c3cc4[C@H](O)[C@@H](O[C@@H]5O[C@H](C)[C@H](N)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)c5cc(C)c(C(=O)N[C@H](C)C(O)=O)c(O)c5-c4c(O)c3C(=O)c2c1</smiles> is A member of the class of pradimicins that is isolated from the cultured broth of Actinomadura hibisca No. P157-2 (ATCC 53557). Its functional parent is D-alanine . It is also related to or classified as polyketide  .   It is also related to or classified as secondary alcohol  . It is also related to or classified as polyphenol , aromatic ether , disaccharide derivative , pradimicin , L-alanine derivative .


The molecule <smiles>CN[C@H]1[C@@H](C)O[C@@H](O[C@@H]2[C@@H](O)c3cc4C(=O)c5c(O)cc(OC)cc5C(=O)c4c(O)c3-c3c(O)c(C(=O)N[C@H](C)C(O)=O)c(C)cc23)[C@H](O)[C@H]1O</smiles> <smiles>CN[C@H]1[C@@H](C)O[C@@H](O[C@@H]2[C@@H](O)c3cc4C(=O)c5c(O)cc(OC)cc5C(=O)c4c(O)c3-c3c(O)c(C(=O)N[C@H](C)C(O)=O)c(C)cc23)[C@H](O)[C@H]1O</smiles> is A member of the class of prodimicins that is isolated from the cultured broth of Actinomadura hibisca No. P157-2 (ATCC 53557). Its functional parent is D-alanine . It is also related to or classified as polyketide  .   It is also related to or classified as secondary alcohol  . It is also related to or classified as polyphenol , aromatic ether , monosaccharide derivative , pradimicin , L-alanine derivative .


The molecule <smiles>COC(=O)c1ccccc1S(N)(=O)=O</smiles> <smiles>COC(=O)c1ccccc1S(N)(=O)=O</smiles> is A benzoate ester that is methyl benzoate substituted by a sulfamoyl group at position 2. It is a metabolite of the herbicide metsulfuron-methyl. It has the role of marine xenobiotic metabolite . It is also related to or classified as methyl ester  . It is also related to or classified as sulfonamide  . It is also related to or classified as benzoate ester .


The molecule <smiles>COc1nc(C)nc(N)n1</smiles> <smiles>COc1nc(C)nc(N)n1</smiles> is A monoamino-1,3,5-triazine that is 1,3,5-triazin-2-amine substituted by a methoxy group at position 4 and a methyl group at position 6. It is a metabolite of the herbicide thifensulfuron-methyl. It has the role of marine xenobiotic metabolite . It is also related to or classified as aromatic ether , monoamino-1,3,5-triazine .


The molecule <smiles>OC(=O)CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> <smiles>OC(=O)CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> is A monocarboxylic acid that is (sulfoamino)acetic acid substituted by a heptadecafluorooctyl group at the sulfur atom. It has the role of xenobiotic . It has the role of environmental contaminant . Its functional parent is perfluorooctanesulfonamide . Its functional parent is perfluorooctane-1-sulfonic acid .  It is also related to or classified as sulfonamide  . It is also related to or classified as organofluorine compound  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>CC(C)c1ccc(NC(N)=O)cc1</smiles> <smiles>CC(C)c1ccc(NC(N)=O)cc1</smiles> is A member of the class of phenylureas that is urea substituted by a p-cumenyl group at position 1. It is a metabolite of the herbicide isoproturon. It has the role of marine xenobiotic metabolite . It is also related to or classified as phenylureas .


The molecule <smiles>CCOCCN(C(=O)CCl)C(=C(C)C)c1ccccc1</smiles> <smiles>CCOCCN(C(=O)CCl)C(=C(C)C)c1ccccc1</smiles> is A monocarboxylic acid amide that is acetamide substituted by a chloro group at position 2 and a  2-ethoxyethyl and a 2-methyl-1-phenylprop-1-en-1-yl at the nitrogen atom. It is an agrochemical used as a herbicide. It has the role of herbicide . It has the role of agrochemical . It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as ether  . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as organochlorine compound  . It is also related to or classified as olefinic compound .


The molecule <smiles>CC(C)(C)Nc1nc(N)nc(Cl)n1</smiles> <smiles>CC(C)(C)Nc1nc(N)nc(Cl)n1</smiles> is A diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine substituted by a tert-butyl group at the amino nitrogen and a chloro group at position 6. It is metabolite of the herbicide terbutylazine. It has the role of marine xenobiotic metabolite . It is also related to or classified as chloro-1,3,5-triazine , diamino-1,3,5-triazine .


The molecule <smiles>CC(=O)Nc1c(I)c(C(O)=O)c(I)c(C(=O)NCCO)c1I</smiles> <smiles>CC(=O)Nc1c(I)c(C(O)=O)c(I)c(C(=O)NCCO)c1I</smiles> is an  organoiodine compound that is 2,4,6-triiodobenzoic acid substituted by an acetylamino group at position 3 and a (2-hydroxyethyl)carbamoyl group at position 5. It is used as a contrast medium. It has the role of xenobiotic . It has the role of radioopaque medium . It has the role of environmental contaminant .    It is also related to or classified as organoiodine compound  . It is also related to or classified as acetamides , benzoic acids , dicarboxylic acid monoamide .


The molecule <smiles>CC1=CC(=O)NS(=O)(=O)O1</smiles> <smiles>CC1=CC(=O)NS(=O)(=O)O1</smiles> is A sulfamate ester that is 1,2,3-oxathiazin-4(3H)-one 2,2-dioxide substituted by a methyl group at position 6. It has the role of xenobiotic . It has the role of sweetening agent . It has the role of environmental contaminant . It is also related to or classified as organic heteromonocyclic compound , organonitrogen heterocyclic compound , oxacycle , sulfamate ester .


The molecule <smiles>CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1</smiles> <smiles>CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1</smiles> is A tertiary amino compound that is N,N-dimethylethanamine substituted at position 1 by a 1-hydroxycyclohexyl and 4-hydroxyphenyl group. It is a metabolite of the drug venlafaxine. It has the role of antidepressant . It has the role of drug metabolite . It has the role of marine xenobiotic metabolite .  It is also related to or classified as phenols  . It is also related to or classified as cyclohexanols , tertiary amino compound .


The molecule <smiles>CNCC(c1ccc(OC)cc1)C1(O)CCCCC1</smiles> <smiles>CNCC(c1ccc(OC)cc1)C1(O)CCCCC1</smiles> is A monomethoxybenzene that is the N-desmethyl derivative of venlafaxine. It has the role of drug metabolite . It has the role of marine xenobiotic metabolite . It is also related to or classified as cyclohexanols , monomethoxybenzene , secondary amino compound .


The molecule <smiles>CC1C(C)(C)c2cc3C(C)COC(=O)c3cc2C1(C)C</smiles> <smiles>CC1C(C)(C)c2cc3C(C)COC(=O)c3cc2C1(C)C</smiles> is an  organic heterotricyclic compound that is 4,6,7,8-tetrahydrocyclopenta[g]isochromen-1(3H)-one substituted by methyl groups at positions 4, 6, 6, 7, 8 and 8 respectively. It is a metabolite of the synthetic musk galaxolide. It has the role of marine xenobiotic metabolite . It is also related to or classified as delta-lactone  . It is also related to or classified as organic heterotricyclic compound , isochromenes .


The molecule <smiles>Cc1c(NC=O)c(=O)n(-c2ccccc2)n1C</smiles> <smiles>Cc1c(NC=O)c(=O)n(-c2ccccc2)n1C</smiles> is A  pyrazolone that is 1,2-dihydro-3H-pyrazol-3-one substituted by a formaylamino group at position 4, methyl groups at positions 1 and 5 and a phenyl group at position 2. It is a metabolite of aminophenazone. It has the role of drug metabolite . It has the role of marine xenobiotic metabolite . It is also related to or classified as formamides , pyrazolone .


The molecule <smiles>CNCCCC(C#N)(C(C)C)c1ccc(OC)c(OC)c1</smiles> <smiles>CNCCCC(C#N)(C(C)C)c1ccc(OC)c(OC)c1</smiles> is A nitrile that is pentanenitrile substituted by a 3,4-dimethoxyphenyl group at position 2, a methylamino group at position 4 and an isopropyl group at position 2. It is a metabolite of the drug verapamil. It has the role of drug metabolite . It has the role of marine xenobiotic metabolite . It is also related to or classified as nitrile  . It is also related to or classified as secondary amino compound , dimethoxybenzene .


The molecule <smiles>CNCC(c1ccc(O)cc1)C1(O)CCCCC1</smiles> <smiles>CNCC(c1ccc(O)cc1)C1(O)CCCCC1</smiles> is A secondary amino compound that is N-methylethanamine substituted by a 1-hydroxycyclohexyl and a 4-hydroxyphenyl group at position 1. It is a metabolite of the drug venlafaxine. It has the role of drug metabolite . It has the role of marine xenobiotic metabolite .  It is also related to or classified as phenols  . It is also related to or classified as cyclohexanols , secondary amino compound .


The molecule <smiles>CCCCCCCCn1sc(Cl)c(Cl)c1=O</smiles> <smiles>CCCCCCCCn1sc(Cl)c(Cl)c1=O</smiles> is A 1,2-thiazole that is 1,2-thiazol-3(2H)-one substituted by chloro groups at positions 4 and 5 and an octyl group at position 2. It is used as a fungicide. It has the role of fungicide . It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as organochlorine compound  . It is also related to or classified as 1,2-thiazoles .


The molecule <smiles>CCc1cc(C)cc(CC)c1-c1c(OC(=O)C(C)(C)C)n2CCOCCn2c1=O</smiles> <smiles>CCc1cc(C)cc(CC)c1-c1c(OC(=O)C(C)(C)C)n2CCOCCn2c1=O</smiles> is A pyrazolooxadiazepine that is 7-oxo-1,2,4,5-tetrahydro-7H-pyrazolo[1,2-d][1,4,5]oxadiazepin which is substituted at positions 8 and 9 by 2,6-diethyl-4-methylphenyl and pivaloyloxy groups, respectively. A pro-herbicide (by hydrolysis of the pivalate ester to give the corresponding enol), it is used for control of grass weeds in cereal crops. It has the role of proherbicide . It has the role of agrochemical . It has the role of xenobiotic . It has the role of EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor . It has the role of environmental contaminant . Its functional parent is pinoxaden acid .  It is also related to or classified as pivalate ester  . It is also related to or classified as pyrazolooxadiazepine .


The molecule <smiles>CN=CNc1ccc(C)cc1C</smiles> <smiles>CN=CNc1ccc(C)cc1C</smiles> is A member of the class of  formamidines that is N-methylimidoformamide in which the hydrogen attached to the nitrogen atom has been replaced by a  2,4-dimethylphenyl group. It is a metabolite of the insecticide amitraz. It has the role of marine xenobiotic metabolite .  It is also related to or classified as formamidines  . It is also related to or classified as benzenes .


The molecule <smiles>NCC(O)COc1ccc(CC(N)=O)cc1</smiles> <smiles>NCC(O)COc1ccc(CC(N)=O)cc1</smiles> is A member of the class of ethanolamines that is 2-aminoethanol substituted by a [4-(2-amino-2-oxoethyl)phenoxy]methyl group at position 1. It is a metabolite of the drug atenolol. It has the role of drug metabolite . It has the role of marine xenobiotic metabolite .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as propanolamine  . It is also related to or classified as ethanolamines , aromatic ether , primary amino compound .


The molecule <smiles>Clc1ccc(cc1)C(=O)NCCN1CCOCC1</smiles> <smiles>Clc1ccc(cc1)C(=O)NCCN1CCOCC1</smiles> is A member of the class of  benzamides that is benzamide substituted by a chloro group at position 4 and a 2-(morpholin-4-yl)ethyl group at the nitrogen atom. It acts as a reversible monoamine oxidase inhibitor and is used in the treatment of depression. It has the role of antidepressant . It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as benzamides , morpholines , monochlorobenzenes .


The molecule <smiles>NC(=O)N1c2ccccc2[C@@H](O)[C@H](O)c2ccccc12</smiles> <smiles>NC(=O)N1c2ccccc2[C@@H](O)[C@H](O)c2ccccc12</smiles> is A  dibenzoazepine that is 10,11-dihydro-5H-dibenzo[b,f]azepine-5-carboxamide substituted by hydroxy groups at positions 10 and 11. It is a metabolite of the drug carbamazepine. It has the role of drug metabolite . It has the role of marine xenobiotic metabolite . It is also related to or classified as diol  . It is also related to or classified as dibenzoazepine  . It is also related to or classified as ureas .


The molecule <smiles>C[C@H]1OC([C@H](OC(C)=O)[C@@H]1OC(C)=O)n1cc(F)c(N)nc1=O</smiles> <smiles>C[C@H]1OC([C@H](OC(C)=O)[C@@H]1OC(C)=O)n1cc(F)c(N)nc1=O</smiles> is A member of the class of cytidines that is a metabolite of the drug capecitabine. It has the role of marine xenobiotic metabolite .  It is also related to or classified as organofluorine compound  . It is also related to or classified as acetate ester  . It is also related to or classified as cytidines .


The molecule <smiles>CC(C)N(C(=O)C(O)=O)c1ccccc1</smiles> <smiles>CC(C)N(C(=O)C(O)=O)c1ccccc1</smiles> is A monocarboxylic acid that is oxoacetic acid substituted by a phenyl(propan-2-yl)amino group at position 2. It is a metabolite of the herbicide propachlor. It has the role of marine xenobiotic metabolite . It is also related to or classified as anilide  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>CCOP(=O)(OCC)Oc1cc(C)nc(n1)C(C)C</smiles> <smiles>CCOP(=O)(OCC)Oc1cc(C)nc(n1)C(C)C</smiles> is an  organic phosphate that is diethyl hydrogen phosphate in which the hydrogen of the hydroxy group has been replaced by a 6-methyl-2-(propan-2-yl)pyrimidin-4-yl group. It is a metabolite of the pesticide diazinon. It has the role of marine xenobiotic metabolite . It is also related to or classified as organic phosphate , pyrimidines .


The molecule <smiles>CN(C)C(=O)C(=O)N(N(C)C(C)=O)c1ccccc1</smiles> <smiles>CN(C)C(=O)C(=O)N(N(C)C(C)=O)c1ccccc1</smiles> is A monocarboxylic acid amide that is N,N-dimethyl-2-oxoacetamide substituted by a 2-acetyl-2-methyl-1-phenylhydrazinyl group at position 2. It is a metabolite of the drug aminopyrine. It has the role of drug metabolite . It has the role of marine xenobiotic metabolite . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as carbohydrazide  .


The molecule <smiles>COc1cc(O)c2C(=O)c3c(O)c4[C@H](O)[C@@H](O)c5cc(C)c(C(=O)NC(C)C(O)=O)c(O)c5-c4c(O)c3C(=O)c2c1</smiles> <smiles>COc1cc(O)c2C(=O)c3c(O)c4[C@H](O)[C@@H](O)c5cc(C)c(C(=O)NC(C)C(O)=O)c(O)c5-c4c(O)c3C(=O)c2c1</smiles> is Pradimicinone II.  It is also related to or classified as carboxylic acid  . It is also related to or classified as p-quinones , tetracenes .


The molecule <smiles>OP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> <smiles>OP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> is A monoalkyl phosphate in which the alkyl group specified is perfluorodecyl. It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as monoalkyl phosphate .


The molecule <smiles>NC(=O)N=C1SCCN1Cc1ccc(Cl)nc1</smiles> <smiles>NC(=O)N=C1SCCN1Cc1ccc(Cl)nc1</smiles> is A monochloropyridine that is 2-chloropyridine substituted by a [2-(carbamoylimino)-1,3-thiazolidin-3-yl]methyl group at position 5. It is a metabolite of the insecticide thiacloprid. It has the role of marine xenobiotic metabolite .  It is also related to or classified as monochloropyridine  . It is also related to or classified as thiazolidines , ureas .


The molecule <smiles>OP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> <smiles>OP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> is A dialkyl phosphate in which the alkyl group specified is perfluorodecyl. It has the role of xenobiotic . It has the role of environmental contaminant .  It is also related to or classified as organofluorine compound  . It is also related to or classified as dialkyl phosphate .


The molecule <smiles>C1=C(C(F)(F)F)C=CC=C1N2CCNCC2</smiles> <smiles>C1=C(C(F)(F)F)C=CC=C1N2CCNCC2</smiles> is A N-arylpiperazine that is piperazine substituted by a 3-(trifluoromethyl)phenyl group at position 1. A serotonergic agonist used as a recreational drug. It has the role of psychotropic drug . It has the role of xenobiotic . It has the role of serotonergic agonist . It has the role of environmental contaminant . It is also related to or classified as N-arylpiperazine , (trifluoromethyl)benzenes .


The molecule <smiles>CNC(=O)Oc1cc(C)c(c(C)c1)S(C)=O</smiles> <smiles>CNC(=O)Oc1cc(C)c(c(C)c1)S(C)=O</smiles> is A carbamate ester obtained by the formal condensation of the phenolic group of 3,5-dimethyl-4-(methylsulfinyl)phenol with the carboxy group of methylcarbamic acid. It is a metabolite of the pesticide methiocarb. It has the role of marine xenobiotic metabolite . It is also related to or classified as sulfoxide  . It is also related to or classified as carbamate ester .


The molecule <smiles>Clc1ccc(CN2CCNC2=O)cn1</smiles> <smiles>Clc1ccc(CN2CCNC2=O)cn1</smiles> is A imidazolidinone that is imidazolidin-2-one substituted by a (6-chloropyridin-3-yl)methyl group at position 1. It is a metabolite of the insecticide imidacloprid. It has the role of marine xenobiotic metabolite . It is also related to or classified as monochloropyridine  . It is also related to or classified as ureas , imidazolidinone .


The molecule <smiles>C(N1CCNCC1)c1ccccc1</smiles> <smiles>C(N1CCNCC1)c1ccccc1</smiles> is A tertiary amino compound that is piperazine substituted by a benzyl group at position 1. It is a  serotonergic agonist used as a recreational drug. It has the role of psychotropic drug . It has the role of xenobiotic . It has the role of serotonergic agonist . It has the role of environmental contaminant . It is also related to or classified as N-alkylpiperazine .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](OC2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@H]5[C@@H]4CC=C3C2)[C@H](C)CCCC(C)C)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>CCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](OC2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@H]5[C@@H]4CC=C3C2)[C@H](C)CCCC(C)C)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A cholesteryl glycoside in which cholesterol is linked glycosidically via its 3-hydroxy group to  6-O-myristoyl-alpha-D-glucose. Produced naturally by Helicobacter pylori, a bacteria that colonizes the stomach and which is associated with protection against asthma, it is also chemically synthesized as PI57. It is also related to or classified as cholesteryl glycoside .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCC</smiles> is A 1-acyl-2-tetradecanoyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of both phosphate OH groups of 1,2-ditetradecanoyl-sn-glycerol-3-phosphate(; major species at pH 7.3. It is also related to or classified as 1-acyl-2-tetradecanoyl-sn-glycero-3-phosphate(2-)  .


The molecule <smiles>CCOC(=O)C1(C)OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1</smiles> <smiles>CCOC(=O)C1(C)OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1</smiles> is the ethyl ester of 3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidine-5-carboxylic acid. It is also related to or classified as dichlorobenzene  . It is also related to or classified as ethyl ester  . It is also related to or classified as dicarboximide  . It is also related to or classified as oxazolidinone .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](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](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino octasaccharide consisting of a D-GlcNAc residue at the reducing end with a beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)-[alpha-D-Man-(1->3)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage and an L-Fuc residue attached via an alpha-(1->3)-linkage. It is also related to or classified as glucosamine oligosaccharide , amino octasaccharide .