anonymous041/ChEBI-Augmented huggingface dataset:
The molecule COC(=O)C1=C2C(=CN1)C1=C(NC3=CC=CC=C13)C1=C2C2=CC=CC=C2N1 COC(=O)C1=C2C(=CN1)C1=C(NC3=CC=CC=C13)C1=C2C2=CC=CC=C2N1 is an organic heterohexacyclic compound that is 12,13-dihydro-6H-indolo[2,3-a]pyrrolo[3,4-c]carbazole in which the hydrogen at position 5 is substituted by a methoxycarbonyl group. It is synthesized by a gene cluster found in environmental DNA and exhibits cytotoxic activity against human HCT116 cancer cells and Staphylococcus aureus. It has the role of toxin . It has the role of antibacterial agent . It has the role of antineoplastic agent . It is also related to or classified as methyl ester  . It is also related to or classified as indolocarbazole alkaloid , secondary amino compound , organic heterohexacyclic compound .
The molecule C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O is a tetrahydroxyflavone in which the four hydroxy groups are located at positions 3, 5, 7 and 4'. Acting as an antioxidant by reducing oxidative stress, it is currently under consideration as a possible cancer treatment. It has a role as an antibacterial agent, a plant metabolite, a human xenobiotic metabolite, a human urinary metabolite and a human blood serum metabolite. It is a member of flavonols, a 7-hydroxyflavonol and a tetrahydroxyflavone. It is a conjugate acid of a kaempferol oxoanion.
The molecule [C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCC=2C=CC=CC2)=O [C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCC=2C=CC=CC2)=O is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 21-phenylhenicosanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .
The molecule CCN(C[C@@H]1[C@H]([C@@H](N1C(=O)COC)CO)C2=CC=CC=C2)S(=O)(=O)C CCN(C[C@@H]1[C@H]([C@@H](N1C(=O)COC)CO)C2=CC=CC=C2)S(=O)(=O)C is N-ethyl-N-[[(2S,3R,4R)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-2-azetidinyl]methyl]methanesulfonamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C is N-[(4R,7S,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C(NCC([O-])=O)(=O)C1=C([125I])C=CC=C1.[Na+] C(NCC([O-])=O)(=O)C1=C([125I])C=CC=C1.[Na+] is sodium 2-((125)I)iodohippurate. It has the role of radiopharmaceutical . Its functional parent is N-benzoylglycine .  It is also related to or classified as sodium 2-iodohippurate  . It is also related to or classified as isotopically modified compound , organic sodium salt .
The molecule C1C[C@H]2[C@@H](COC[C@H](CN2C(=O)C3=CC=CC=C3F)O)O[C@@H]1CC(=O)NCC4=CC(=C(C=C4)Cl)Cl C1C[C@H]2[C@@H](COC[C@H](CN2C(=O)C3=CC=CC=C3F)O)O[C@@H]1CC(=O)NCC4=CC(=C(C=C4)Cl)Cl is 2-[(3S,6aS,8S,10aS)-1-[(2-fluorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .
The molecule [H+].OC(CC(=O)C([O-])=O)C([O-])=O [H+].OC(CC(=O)C([O-])=O)C([O-])=O is A dicarboxylic acid monoanion that is the conjugate base of 4-hydroxy-2-oxoglutaric acid resulting from partial deprotonation. Its functional parent is glutarate(1-) . It is a conjugate acid of 4-hydroxy-2-oxoglutarate(2-) . It is also related to or classified as dicarboxylic acid monoanion .
The molecule S(C1=CC2=C([C@@]3([C@](N(C(=O)CC3)C)(CC2)[H])C)C=C1)C=4SC=5C(N4)=C(CC)C=CC5 S(C1=CC2=C([C@@]3([C@](N(C(=O)CC3)C)(CC2)[H])C)C=C1)C=4SC=5C(N4)=C(CC)C=CC5 is Izonsteride. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound .
The molecule [NH3+][C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)[O-])C(=O)[O-] [NH3+][C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)[O-])C(=O)[O-] is A peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of S-nitrosoglutathione; major species at pH 7.3. It is a conjugate acid of S-nitrosoglutathione(2-) . It is also related to or classified as peptide anion .
The molecule C[N+]1=CC=CC=C1/C=N/O.CS(=O)(=O)[O-] is a pyridinium salt and a methanesulfonate salt. It has a role as a cholinesterase reactivator and a cholinergic drug. It contains a pralidoxime.
The molecule CCC1=C(C=O)C2=Cc3c(C=C)c(C)c4C=C5[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N+]5[Mg--]5(n34)n3c(=CC1=[N+]25)c(C)c1C(=O)[C@H](C(=O)OC)C6=c31 CCC1=C(C=O)C2=Cc3c(C=C)c(C)c4C=C5[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N+]5[Mg--]5(n34)n3c(=CC1=[N+]25)c(C)c1C(=O)[C@H](C(=O)OC)C6=c31 is chlorophyll b. It has the role of cofactor . Its functional parent is chlorophyllide b . It is a conjugate acid of chlorophyll b(1-) . It is also related to or classified as chlorophyll  .
The molecule CC(C)(CC([O-])=O)C([O-])=O CC(C)(CC([O-])=O)C([O-])=O is A dicarboxylic acid dianion resulting from the deprotonation of the two carboxy groups of 2,2-dimethylsuccinic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  .
The molecule CCS(=O)(=O)N1C[C@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4CCCCC4 CCS(=O)(=O)N1C[C@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4CCCCC4 is (6R,7S,8R)-7-[4-(2-cyclohexylethynyl)phenyl]-4-ethylsulfonyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O is a beta-D-glucosyl-N-acylsphingosine in which the acyl group is specified as hexadecanoyl. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
The molecule [C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCC=2C=CC=CC2)=O [C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCC=2C=CC=CC2)=O is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 15-phenylpentadecanoyl group attached to the nitrogen. It is also related to or classified as glycophytoceramide .
The molecule CN1CC[C@H]2CC[C@@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)C#N)OC CN1CC[C@H]2CC[C@@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)C#N)OC is LSM-40314. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C is 2-methoxy-N-[(5R,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@H]1C(=O)N(C[C@@H]2[C@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N1C)C#N)OC)C C[C@H]1C(=O)N(C[C@@H]2[C@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N1C)C#N)OC)C is LSM-13277. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C/C(=N\\OC)/C(=N\\OC)/C(=N/OCC1=CC=CC=C1/C(=N\\OC)/C(=O)NC)/C is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2E)-(methoxyimino){2-[(3E,5E,6E)-5-(methoxyimino)-4,6-dimethyl-2,8-dioxa-3,7-diazanona-3,6-dien-1-yl]phenyl}acetic acid with the amino group of methylamine. A rice fungicide that is highly effective against Magnaporthe oryzae, Pyricularia oryzae, Thanatephorus cucumeris and Rhizoctonia solani. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an oxime O-ether, a monocarboxylic acid amide, an amide fungicide and a methoxyiminoacetamide strobilurin antifungal agent.
The molecule C\C=C/C=C\C(O)=O C\C=C/C=C\C(O)=O is one of four possible geometric isomers of sorbic acid, having cis-double bonds at positions 2 and 4. It is also related to or classified as sorbic acid  .
The molecule Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=S)[C@@H](O)[C@H]1O Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=S)[C@@H](O)[C@H]1O is GDP-beta-S. Its functional parent is GDP . It is also related to or classified as nucleoside diphosphate analogue .
The molecule CCCCC/C=C\\CC(/C=C/C=C\\CCCCCCC(=O)[O-])OO is a polyunsaturated fatty acid anion that is the conjugate base of 12-HPE(8,10,14)TrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a hydroperoxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a hydroperoxyicosatrienoate. It is a conjugate base of a 12-HPE(8,10,14)TrE.
The molecule [C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCC=2C=CC=CC2)=O [C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCC=2C=CC=CC2)=O is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 11-phenylundecanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .
The molecule Cl[Pt--](Cl)(Cl)Cl Cl[Pt--](Cl)(Cl)Cl is tetrachloroplatinate(2-). It is also related to or classified as platinum coordination entity , perchlorometallate anion .
The molecule [Sb](S[Sb](=S)=S)(=S)=S [Sb](S[Sb](=S)=S)(=S)=S is antimony pentasulfide. It is also related to or classified as sulfide , p-block molecular entity .
The molecule CC(=O)OC1=CC=C(C=C1)NC(=O)CC2=CC=CC=C2 CC(=O)OC1=CC=C(C=C1)NC(=O)CC2=CC=CC=C2 is acetic acid [4-[(1-oxo-2-phenylethyl)amino]phenyl] ester. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .
The molecule CCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C is a phosphatidylcholine O-30:0 in which the alkyl and acyl groups at position 1 and 2 are tetradecyl and hexadecanoyl respectively. It is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine and a phosphatidylcholine O-30:0. It derives from a hexadecanoic acid.
The molecule C1=CC=C2C(=C1)C(=O)OC2=O is the cyclic dicarboxylic anhydride that is the anhydride of phthalic acid. It has a role as an allergen. It is a cyclic dicarboxylic anhydride and a member of 2-benzofurans.
The molecule C(C[NH+](CC1=CC=C(C=C1)OC)C)(C)(CO)CO C(C[NH+](CC1=CC=C(C=C1)OC)C)(C)(CO)CO is an ammonium ion resulting from the protonation of the amino group of 2-{[(4-methoxybenzyl)(methyl)amino]methyl}-2-methylpropane-1,3-diol. It is a conjugate acid of 2-{[(4-methoxybenzyl)(methyl)amino]methyl}-2-methylpropane-1,3-diol . It is also related to or classified as ammonium ion derivative .
The molecule C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=C(C=CC(=C4)F)F C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=C(C=CC(=C4)F)F is N-[(5R,6S,9R)-8-[(2,5-difluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule O[C@@H]1C[C@]2([C@@]([C@@]3([C@]([C@]4([C@](CC3)(CCC4)C)[H])(CC2)[H])[H])(CC1)C)[H] O[C@@H]1C[C@]2([C@@]([C@@]3([C@]([C@]4([C@](CC3)(CCC4)C)[H])(CC2)[H])[H])(CC1)C)[H] is 5alpha-Androstan-3beta-ol. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .
The molecule C(F)(F)(F)C1=C2C(CN(C(C[C@@H](CN3CC(F)(F)CCC3=O)N)=O)CC2)=NC(C(F)(F)F)=N1 C(F)(F)(F)C1=C2C(CN(C(C[C@@H](CN3CC(F)(F)CCC3=O)N)=O)CC2)=NC(C(F)(F)F)=N1 is gemigliptin. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=N3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=CC=CC=C4OC C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=N3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=CC=CC=C4OC is (5S,6R,9R)-5-methoxy-N-(2-methoxyphenyl)-3,6,9-trimethyl-2-oxo-14-[[oxo(2-pyridinyl)methyl]amino]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC is 4-fluoro-N-[(4R,7R,8R)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CSCCCCCCC#[N+][O-] is a nitrile oxide that is hexane in which two of the terminal methyl hydrogens at positions 1 and 6 have been replaced by oxidonitrile and methylsulfanyl groups. It has a role as an Arabidopsis thaliana metabolite. It is a methyl sulfide and a nitrile oxide. It derives from a hydride of a hexane.
The molecule [H][Al+]([H])[H] [H][Al+]([H])[H] is trihydridoaluminium(.1+). It is also related to or classified as aluminium hydride , inorganic radical cation .
The molecule O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1O O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1O is an inositol phosphate oxoanion obtained by deprotonation of the phospho groups of 1D-myo-inositol 1,3-biphosphate; major species at pH 7.3. It is also related to or classified as inositol phosphate oxoanion .
The molecule CC(=C)CCOP([O-])(=O)OP([O-])([O-])=O CC(=C)CCOP([O-])(=O)OP([O-])([O-])=O is an organophosphate oxoanion that is the trianion of isopentenyl diphosphate arising from deprotonation of the three OH groups of the diphosphate. It has the role of epitope . It has the role of phosphoantigen . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .
The molecule CCCC(CCC)C(=O)OC1CC2CCC(C1)[N+]2(C)C.[Br-] is a quaternary ammonium salt resulting from the reaction of the amino group of anisotropine with methyl bromide. It has a role as an anti-ulcer drug, a muscarinic antagonist and a parasympatholytic. It is an organic bromide salt and a quaternary ammonium salt.
The molecule C(CN(CC1=CC=C(C=C1)OC)C)(C)(CO)CO C(CN(CC1=CC=C(C=C1)OC)C)(C)(CO)CO is A tertiary amino compound that is p-methoxybenzylamine in which the hydrogens attached to the amino group have been replaced by a methyl group and a 2,2-bis(hydroxymethyl)propyl group. Obtained from 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine by hydrolysis of the oxetane moiety using human liver microsomes. Its functional parent is 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine . It is also related to or classified as diol  . It is also related to or classified as aromatic ether , tertiary amino compound .
The molecule C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C is N-[(5R,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [S@](CC1=C(C)C(OCCCOC)=CC=N1)(=O)C2=NC3=C(N2)C=CC=C3 [S@](CC1=C(C)C(OCCCOC)=CC=N1)(=O)C2=NC3=C(N2)C=CC=C3 is dexrabeprazole. It is also related to or classified as sulfoxide  . It is also related to or classified as benzimidazoles .
The molecule OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O.Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1 OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O.Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1 is chlorhexidine gluconate. It has the role of antibacterial agent . Its functional parent is chlorhexidine .  It is also related to or classified as organochlorine compound  . It is also related to or classified as D-gluconate adduct .
The molecule CCCCCCCCCCCCCCC[C@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@H]1[C@H](C=CC(=O)O1)O)O)O)O)O)OC(=O)C is a member of the class of 2-pyranones that is 5,6-dihydro-2H-pyran-2-one substituted by a hydroxy group at position 5 and a 10-(acetyloxy)-2,4,6,8-tetrahydroxypentacosyl group at position 6.It has been isolated from Cryptocarya species It has a role as a metabolite and a plant metabolite. It is a member of 2-pyranones, a pentol and an acetate ester.
The molecule Oc1ccc(cc1)\C=C\C([O-])=O Oc1ccc(cc1)\C=C\C([O-])=O is the trans-isomer of 4-coumarate. It has the role of plant metabolite . It is also related to or classified as 4-coumarate  .
The molecule C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])O[C@@H]4[C@@H]([C@H](O[C@H]4N5C=NC6=C5N=C(NC6=O)N)CO)O)OP(=O)([O-])[O-])O)N is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of Gp[2'-5']Ap[3']; major species at pH 7.3. It is a conjugate base of a Gp[2'-5']Ap[3'].
The molecule O[C@H]1/C(/[C@](C(=CO1)C(=O)OC)([H])CC(=O)OCCC=2C=CC(=C(C2)O)O)=C/C O[C@H]1/C(/[C@](C(=CO1)C(=O)OC)([H])CC(=O)OCCC=2C=CC(=C(C2)O)O)=C/C is A secoiridoid that is the methyl ester of 3,4-dihydro-2H-pyran-5-carboxylic acid which is substituted at positions 2, 3, and 4 by hydroxy, ethylidene, and carboxymethyl groups, respectively and in which the carboxylic acid moiety of the carboxymethyl substituent has been converted to the corresponding 3,4-dihydroxyphenethyl ester (the 2R,3E,4S stereoisomer). The most important phenolic compound present in olive cultivars. It has the role of TRPA1 channel agonist . It has the role of antioxidant . It has the role of neuroprotective agent . It has the role of anti-inflammatory agent . It has the role of mTOR inhibitor . It has the role of plant metabolite . Its functional parent is oleuropein .  It is also related to or classified as methyl ester  .  It is also related to or classified as catechols  . It is also related to or classified as lactol  . It is also related to or classified as diester  . It is also related to or classified as secoiridoid , pyrans .
The molecule NC(=O)C1=NC(F)=CN=C1O NC(=O)C1=NC(F)=CN=C1O is A member of the class of pyrazines that is pyrazine substituted by aminocarbonyl, hydroxy and fluoro groups at positions 2, 3 and 6, respectively. It is an anti-viral agent that inhibits RNA-dependent RNA polymerase of several RNA viruses and is approved for the treatment of influenza in Japan. It has the role of anticoronaviral agent . It has the role of EC 2.7.7.48 (RNA-directed RNA polymerase) inhibitor . It has the role of antiviral drug . It is also related to or classified as primary carboxamide  . It is also related to or classified as organofluorine compound  . It is also related to or classified as hydroxypyrazine .
The molecule S1C(NC(C1)C(O)=O)CS(O)(=O)=O S1C(NC(C1)C(O)=O)CS(O)(=O)=O is 2-(Sulfomethyl)-1,3-thiazolidine-4-carboxylic acid. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)NCCN5CCCCC5 CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)NCCN5CCCCC5 is (3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(4-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-[2-(1-piperidinyl)ethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .
The molecule C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](/C=C(/C1)\\C)CC=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC is a macrolide lactam containing a 23-membered lactone ring, originally isolated from the fermentation broth of a Japanese soil sample that contained the bacteria Streptomyces tsukubaensis. It has a role as an immunosuppressive agent and a bacterial metabolite.
The molecule C\C(\C=C1/SC(=S)N(CC(O)=O)C1=O)=C/c1ccccc1 C\C(\C=C1/SC(=S)N(CC(O)=O)C1=O)=C/c1ccccc1 is A monocarboxylic acid that is 1,3-thiazolidine which is substituted on the nitrogen by a carboxymethyl group, at positions 2 and 4 by thioxo and oxo groups, respectively, and at position 5 by a 2-methyl-3-phenylprop-2-en-1-ylidene group. It is an inhibitor of aldose reductase (which catalyses the conversion of glucose to sorbitol) and is used for the treatment of some diabetic complications, including neuropathy. It has the role of EC 1.1.1.21 (aldehyde reductase) inhibitor . It is also related to or classified as monocarboxylic acid , thiazolidines .
The molecule CC[C@@]1(C)OC2=CC([C@@H](O)[C@H](NC)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)NCC(O)=O)=C(C=C2O)S(=O)C[C@@H](O)C[C@H](N)C(O)=O CC[C@@]1(C)OC2=CC([C@@H](O)[C@H](NC)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)NCC(O)=O)=C(C=C2O)S(=O)C[C@@H](O)C[C@H](N)C(O)=O is A heterodetic cyclic peptide with formula C26H39N5O12S produced by Ustilaginoidea virens fungi. It is an inhibitor of microtubule assembly. It has the role of mycotoxin . It has the role of microtubule-destabilising agent . It has the role of Aspergillus metabolite . It is also related to or classified as secondary carboxamide  . It is also related to or classified as sulfoxide  .  It is also related to or classified as phenols  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as macrocycle  . It is also related to or classified as heterodetic cyclic peptide , aromatic ether .
The molecule OC(CCCCCCCCCCC(CCCCCCO)O)=O OC(CCCCCCCCCCC(CCCCCCO)O)=O is A long-chain fatty acid that is octadecanoic (stearic) acid substituted at positions 12 and 18 by hydroxy groups. It is a conjugate acid of 12,18-dihydroxyoctadecanoate . It is also related to or classified as omega-hydroxy-long-chain fatty acid  . It is also related to or classified as hydroxyoctadecanoic acid .
The molecule CC(=O)N[C@H](/C=C/CCCCCCCCC(=O)N(/C=C/CC=C)C)CSSC[C@H](NC(=O)C)/C=C/CCCCCCCCC(=O)N(/C=C/CC=C)C is an organic disulfide that results from the dimerization of (10E,12R)-12-(acetylamino)-N-methyl-N-[(1E)-penta-1,4-dien-1-yl]-13-sulfanyltridec-10-enamide. Isolated from Lyngbya majuscula and Schizothrix, it exhibits antineoplastic acitivity. It has a role as a metabolite and an antineoplastic agent. It is an organic disulfide, a member of acetamides, a secondary carboxamide and a tertiary carboxamide.
The molecule C([NH+](C)CC1(C)COC1)C2=CC=C(C=C2)OC C([NH+](C)CC1(C)COC1)C2=CC=C(C=C2)OC is an ammonium ion obtained by protonation of the amino group of 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine. The major species at pH 7.3. It is a conjugate acid of 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine . It is also related to or classified as ammonium ion derivative .
The molecule C=1(N2[C@](SCC1C[N+]=3N(C(=C(C3)NC(NCCN)=O)N)C)([C@@H](C2=O)NC(/C(/C4=NSC(=N4)N)=N\OC(C(=O)O)(C)C)=O)[H])C([O-])=O C=1(N2[C@](SCC1C[N+]=3N(C(=C(C3)NC(NCCN)=O)N)C)([C@@H](C2=O)NC(/C(/C4=NSC(=N4)N)=N\OC(C(=O)O)(C)C)=O)[H])C([O-])=O is A fifth-generation cephalosporin antibiotic having (5-amino-4-{[(2-aminoethyl)carbamoyl]amino}-1-methyl-1H-pyrazol-2-ium-2-yl)methyl and [(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino side groups located at positions 3 and 7 respectively; developed for the treatment of infections with gram-negative bacteria that have become resistant to conventional antibiotics. It is also related to or classified as cephalosporin  . It is also related to or classified as thiadiazoles .