anonymous041/ChEBI-Augmented huggingface dataset:
The molecule [H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC([O-])=O [H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC([O-])=O is A bile acid anion that is the conjugate base of hyodeoxycholic acid. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as bile acid anion .
The molecule [C@@]12([C@@H](OC([C@H](CC)C)=O)C[C@H](O)C=C1C=C[C@@H]([C@@H]2CC[C@H]3OC(C[C@@H](C3)O)=O)C)[H] [C@@]12([C@@H](OC([C@H](CC)C)=O)C[C@H](O)C=C1C=C[C@@H]([C@@H]2CC[C@H]3OC(C[C@@H](C3)O)=O)C)[H] is pravastatin lactone. Its functional parent is mevastatin . Its functional parent is (S)-2-methylbutyric acid .  It is also related to or classified as delta-lactone  . It is also related to or classified as polyketide  . It is also related to or classified as fatty acid ester  . It is also related to or classified as hexahydronaphthalenes .
The molecule CNC(=O)Oc1ccccc1OC(C)C CNC(=O)Oc1ccccc1OC(C)C is A carbamate ester that is phenyl methylcarbamate substituted at position 2 by a propan-2-yloxy group. It has the role of acaricide . It has the role of agrochemical . It has the role of carbamate insecticide . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is 2-isopropoxyphenol . Its functional parent is methylcarbamic acid . It is also related to or classified as carbamate ester , aromatic ether .
The molecule OC(=O)C1=CC2=C(OCO2)C=C1 OC(=O)C1=CC2=C(OCO2)C=C1 is A member of the class of benzodioxoles that is 1,3-benzodioxole substituted by a carboxy group at position 5. It is a natural product isolated from several plant species. It is a selective mechanism-based inactivator of the trans-cinnamate 4-hydroxylase enzyme and exhibits antifungal and skin wound healing properties. It has the role of EC 1.14.14.91 ( trans-cinnamate 4-monooxygenase) inhibitor . It has the role of antifungal agent . It has the role of vulnerary . It has the role of plant metabolite . It is a conjugate acid of piperonylate . It is also related to or classified as monocarboxylic acid , aromatic carboxylic acid , benzodioxoles .
The molecule CC(C)CCCCCCCCCCCC(=O)[C@H](CO)[NH3+] is a cationic sphingoid that is the conjugate acid of 3-dehydro-15-methylhexadecasphinganine, obtained by protonation of the amino group; major species at pH 7.3. It is a conjugate acid of a 3-dehydro-15-methylhexadecasphinganine.
The molecule CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\\C)/CCC(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O)O is a carbohydrate acid derivative anion that is the conjugate base of mycophenolic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a mycophenolic acid O-acyl-glucuronide.
The molecule O=C1N2[C@@]34N(C=5C=CC=CC5[C@@]3(O)C[C@H]2C(=O)N6C1=CC=7C8=C(C=CC=C8)NC7C(C=C6)(C)C)C(C4C)(C)C O=C1N2[C@@]34N(C=5C=CC=CC5[C@@]3(O)C[C@H]2C(=O)N6C1=CC=7C8=C(C=CC=C8)NC7C(C=C6)(C)C)C(C4C)(C)C is 12-deshydroxyl okaramine E. Its functional parent is okaramine A . It is also related to or classified as pyrroloindole .
The molecule COc1cc2oc3c(C)c(=O)cc4oc(cc(c2c2O[C@@H](CCc12)c1ccccc1)c34)-c1ccccc1 COc1cc2oc3c(C)c(=O)cc4oc(cc(c2c2O[C@@H](CCc12)c1ccccc1)c34)-c1ccccc1 is A proanthocyanidin isolated from Dracaena draco. It has the role of plant metabolite . It is also related to or classified as proanthocyanidin , aromatic ether .
The molecule C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C is 4-(dimethylamino)-N-[[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N is a dipeptide formed from L-leucine and L-proline residues. It has a role as a metabolite. It derives from a L-leucine and a L-proline. It is a tautomer of a Leu-Pro zwitterion.
The molecule CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CCC(F)(F)F)C CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CCC(F)(F)F)C is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@@]1(CC[C@@H]2[C@]3(CCCC([C@@H]3[C@H](C[C@]2(O1)C)OC(=O)CC(=O)O)(C)C)C)C=C is the malonate ester of a labdane diterpenoid. Isolated from the aerial parts of Stemodia foliosa, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a labdane diterpenoid, a cyclic ether and a malonate ester.
The molecule CC(C)C1=CC=C(C=C1)C=O is a member of the class of benzaldehydes that is benzaldehyde substituted by an isopropyl group at position 4. It is a component of essential oils from Cumin and exhibits insecticidal activities. It has a role as an insecticide, a volatile oil component and a plant metabolite. It derives from a hydride of a cumene.
The molecule CCCC[C@@H](C(=O)N1CC[C@@H]([C@H]1C(=O)N[C@@H](CO)C2=NC(=CO2)C(=O)N(C)C)C3=CC=CC=C3)NC(=O)[C@@H]4C5=CC=CC=C5CN4C(=O)[C@H](C6CCN(CC6)C(=N)N)NC(=O)[C@H](CC7CCCCC7)NC(=O)C is a synthetic six-membered oligopeptide composed of the non-natural Ac-Cha, Gpg, Disc, Nle, betaPhPro and [S(oxaz)L]-NMe2 residues coupled in sequence.
The molecule CC1=CC=C(C=C1)C2=CN(C3=CC=CC(=C3)C(/C(=C(\[H])/C=4C=CC=C(C4)O)/[H])=O)C(=N2)O.CC CC1=CC=C(C=C1)C2=CN(C3=CC=CC(=C3)C(/C(=C(\[H])/C=4C=CC=C(C4)O)/[H])=O)C(=N2)O.CC is Casiopeina II-gly. It has the role of antineoplastic agent . It is also related to or classified as organic molecular entity .
The molecule O=C1N[C@H](C(=O)N[C@H]1CC2=CC=C(O)C=C2)C O=C1N[C@H](C(=O)N[C@H]1CC2=CC=C(O)C=C2)C is Cyclo-(L-Ala-L-Tyr). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule CCCCCCCC/C=C\\CCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC is a phosphatidylcholine O-38:5 in which the alkenyl group at position 1 is (9Z)-octadecenyl and the acyl group at position 2 is (5Z,8Z,11Z,14Z)-eicosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from an arachidonic acid.
The molecule C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3 C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3 is N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC1=NN(C=C1CNC(=O)C=CC2=CC(=C(C=C2)OC)COC3=C(C=C(C=C3)Cl)Br)C CC1=NN(C=C1CNC(=O)C=CC2=CC(=C(C=C2)OC)COC3=C(C=C(C=C3)Cl)Br)C is 3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[(1,3-dimethyl-4-pyrazolyl)methyl]-2-propenamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as cinnamamides .
The molecule CC(C)C1=CC=C(C=C1)C(=O)C(C(C)C)Cl is an aromatic ketone that is 1-(4-isopropylphenyl)-3-methyl-1-butanone in which one of the methylene hydrogens adjacent to the keto group has been replaced by a chloro group. It is an alpha-chloroketone and an aromatic ketone.
The molecule C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3 is a member of the class of 6-aminopurines that is adenine in which one of the hydrogens of the amino group is replaced by a benzyl group. It has a role as a plant metabolite and a cytokinin. It derives from an adenine.
The molecule [H][C@@]1(O[C@](O)(C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)C(O)=O)[C@H](O)CO [H][C@@]1(O[C@](O)(C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)C(O)=O)[C@H](O)CO is A disaccharide consisting of two 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units joined via an alpha-(2->4)-linkage. It is also related to or classified as disaccharide  .
The molecule COc1c2CC(Oc2nc2ccccc12)C(C)(O)CO COc1c2CC(Oc2nc2ccccc12)C(C)(O)CO is Dubinidine. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , oxacycle .
The molecule CC[C@@H](C)[C@@H](C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N(C)C(=O)[C@H](CC(=O)N)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CC4=CC=CC=C4)NC(=O)COC is a polypeptide isolated from a marine sponge Theonella sp. and has been found to inhibit the growth of P388 murine leukemia cells. It has a role as a metabolite and an antineoplastic agent.
The molecule CC(C)N(C[C@H]1[C@@H]([C@@H](N1)CO)C2=CC=CC=C2)C(=O)CN3CCOCC3 CC(C)N(C[C@H]1[C@@H]([C@@H](N1)CO)C2=CC=CC=C2)C(=O)CN3CCOCC3 is N-[[(2R,3S,4R)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-2-(4-morpholinyl)-N-propan-2-ylacetamide. 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)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN4CCOCC4 C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN4CCOCC4 is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-5-[2-(4-morpholinyl)-1-oxoethyl]-11-oxo-2-oxa-5,10-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(O)/C=C/C=C/C=C/[C@@H]1[C@@](O)(C(=C[C@H]2[C@H]1CC=C(C2)C)C)[C@]3(O[C@@H]3[C@@H](CC)C)C O=C(O)/C=C/C=C/C=C/[C@@H]1[C@@](O)(C(=C[C@H]2[C@H]1CC=C(C2)C)C)[C@]3(O[C@@H]3[C@@H](CC)C)C is Cladobotric acid A. It is also related to or classified as medium-chain fatty acid  .
The molecule CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=C3F)C CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=C3F)C is 1-[(4S,7S,8S)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCC(=O)C(=O)C is an alpha-diketone that is hexane substituted by oxo groups at positions 2 and 3 respectively. It has a role as a metabolite.
The molecule CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C is an N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate in which the anomeric centre connected to the diphosphate group has alpha-configuration. It is a conjugate acid of a N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate(2-).
The molecule O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC(=O)CCCC=CCC O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC(=O)CCCC=CCC is 3-oxo-(7Z)-decenoyl-CoA(4-). It is also related to or classified as medium-chain 3-oxoacyl-CoA(4-)  . It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  .
The molecule CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@H](CCCCO1)C)[C@H](C)CO)C CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@H](CCCCO1)C)[C@H](C)CO)C is N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC is a 1,2-diacyl-sn-glycerol 3-phosphate in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 5Z,8Z,11Z,14Z-eicosatetraenoyl (arachidonoyl) respectively. It is a conjugate acid of a 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphate(2-).
The molecule N1(C(NC(C(=C1)CCN)=O)=O)[C@H]2C[C@@H]([C@H](O2)CO)O N1(C(NC(C(=C1)CCN)=O)=O)[C@H]2C[C@@H]([C@H](O2)CO)O is A pyrimidine 2'-deoxyribonucleoside that is 2'-deoxyuridine in which the hydrogen at position 5 has been replaced by a 2-aminoethyl group. It is a thymidine hypermodification replacing 30% of thymidine in the DNA of the Pseudomonas phage M6. Its functional parent is 2'-deoxyuridine . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside , primary amino compound .
The molecule O=C(O)C=1C=CN=CC1O O=C(O)C=1C=CN=CC1O is 3-hydroxyisonicotinic acid. It is also related to or classified as pyridines , aromatic carboxylic acid .
The molecule C1=CC=NC=C1 is an azaarene comprising a benzene core in which one -CH group is replaced by a nitrogen atom. It is the parent compound of the class pyridines. It has a role as an environmental contaminant. It is a mancude organic heteromonocyclic parent, a monocyclic heteroarene, an azaarene and a member of pyridines.
The molecule COC(=O)[C@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)OC[C@H]([C@@H]2[C@@H]([C@@H](C[C@@](O2)(C(=O)[O-])OCC=C)O)O)O.[Na+] is the sodium salt of alpha-Kdo1Me-(2->8)-alpha-Kdo-OAll, a disaccharide derivative consisting of two 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units joined via an alpha-(2->8)-linkage with an O-allyl group at the anomeric centre and with the carboxy group of the residue at the non-reducing end methyl-esterified. It contains an alpha-Kdo1Me-(2->8)-alpha-Kdo-OAll(1-).
The molecule [77Se] [77Se] is A stable isotope of selenium with relative atomic mass 76.919915, 7.60 atom percent natural abundance and nuclear spin 1/2. It is also related to or classified as selenium atom  .
The molecule C[C@H]1CCC(=N1)C1=C(CC(=O)NCC(=O)C2=CSC(=N2)C(=O)C(=O)C2=CSC(CNC(=O)CC3=C(C(=O)NC33CC3)C3=N[C@@H](C)CC3)=N2)C2(CC2)NC1=O C[C@H]1CCC(=N1)C1=C(CC(=O)NCC(=O)C2=CSC(=N2)C(=O)C(=O)C2=CSC(CNC(=O)CC3=C(C(=O)NC33CC3)C3=N[C@@H](C)CC3)=N2)C2(CC2)NC1=O is A member of the class of 1,3-thiazoles that comprises of two units of 2-[(2-{6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl}acetamido)methyl]-1,3-thiazole-4-carboxylic acid linked together via the formal condensation of the carboxy groups. It is a secondary metabolite produced by certain strains of bacteria found in the human gut such as Escherichia coli. It has the ability to bind covalently to DNA and is strongly associated with colorectal cancer. It has the role of alkylating agent . It has the role of genotoxin . It has the role of carcinogenic agent . It has the role of Escherichia coli metabolite . It is also related to or classified as secondary carboxamide  . It is also related to or classified as pyrroline  . It is also related to or classified as polyketide  . It is also related to or classified as azaspiro compound , 1,3-thiazoles .
The molecule COC1=CC=CC(=C1)CN2CC3(C2)[C@@H]([C@@H](N3C(=O)CC4=CC=CC=C4)CO)C5=CC=CC=C5 COC1=CC=CC(=C1)CN2CC3(C2)[C@@H]([C@@H](N3C(=O)CC4=CC=CC=C4)CO)C5=CC=CC=C5 is 1-[(2R,3R)-2-(hydroxymethyl)-6-[(3-methoxyphenyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-2-phenylethanone. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C is N-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1=CC=C(C(=C1)/C=C/C(=O)O)O is a monohydroxycinnamic acid in which the hydroxy substituent is located at C-2 of the phenyl ring. It has a role as a plant metabolite. It is a conjugate acid of a 2-coumarate.
The molecule N1(C(NC(C(=C1)COCCN)=O)=O)[C@H]2C[C@@H]([C@H](O2)CO)O N1(C(NC(C(=C1)COCCN)=O)=O)[C@H]2C[C@@H]([C@H](O2)CO)O is A pyrimidine 2'-deoxyribonucleoside that is 5-hydroxymethyl-2'-deoxyuridine in which the hydroxymethyl group at position 5 has been formally converted to the corresponding 2-aminoethyl ether. It is a thymidine hypermodification replacing 40% of thymidine nucleotides in the Salmonellaphage ViI. Its functional parent is 5-hydroxymethyl-2'-deoxyuridine . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside , primary amino compound .
The molecule N1=C(C)C(NC(N1[C@@H]2O[C@H](COP(O)(=O)O)[C@H](C2)O)=O)=O N1=C(C)C(NC(N1[C@@H]2O[C@H](COP(O)(=O)O)[C@H](C2)O)=O)=O is A N-glycosyl-1,2,4-triazine that is the 6-aza analogue of thymidine 5'-monophosphate. It has the role of Mycoplasma genitalium metabolite . Its functional parent is 6-azathymine . It is also related to or classified as 2'-deoxyribonucleoside 5'-monophosphate , N-glycosyl-1,2,4-triazine , nucleoside monophosphate analogue .
The molecule O=C1N[C@](O)(C(=O)N[C@]1(OC)CC(C)C)CC2=CC=CC=C2 O=C1N[C@](O)(C(=O)N[C@]1(OC)CC(C)C)CC2=CC=CC=C2 is Diatretol. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule CCCNC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C)OC[C@@H]1C)C)OC)C CCCNC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C)OC[C@@H]1C)C)OC)C is (4S,7S,8S)-14-acetamido-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4Cl)CC(=O)NCC(F)(F)F CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4Cl)CC(=O)NCC(F)(F)F is N-[(2S,4aS,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-chlorobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .
The molecule CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCCCCCCCCC(=O)O)O is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (2E)-tetradecenedioic acid. It is a conjugate acid of a (2E)-tetradecenedioyl-CoA(5-).
The molecule CC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O is a dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-tryptophan. It is an acetamide and a dipeptide.
The molecule BrC1=C(Br)C2=C(C=CC(Br)=C2)N1C1=C(C#N)C2=CC(Br)=CC(Br)=C2N1 BrC1=C(Br)C2=C(C=CC(Br)=C2)N1C1=C(C#N)C2=CC(Br)=CC(Br)=C2N1 is A bromoindole that is 2,3,5-tribromo-1H-indole which is substituted by a 5,7-dibromo-3-cyano-1H-indol-2-yl group at position 1. It is a biindole alkaloid isolated from the cyanobacterium Aetokthonos hydrillicola and causes vacuolar myelinopathy in bald eagles. It has the role of neurotoxin . It has the role of bacterial metabolite .  It is also related to or classified as nitrile  . It is also related to or classified as biindole alkaloid , bromoindole .
The molecule C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]4NC(C)=O)O[C@@H]3CO)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]4NC(C)=O)O[C@@H]3CO)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O is A branched amino pentasaccharide comprising a linear tetrasaccharide chain of alpha-D-galactose, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-galactosamine residues linked (1->3), (1->4) and (1->3) respectively, with an alpha-L-fucose residue linked (1->2) to the beta-galactose residue. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino pentasaccharide .
The molecule CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C=C)O is tetraanion of acryloyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of an acryloyl-CoA.
The molecule C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C is N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C(=O)([C@@H](NC(=O)C)CCCCNC(C(CCCCC)O)CCO)O C(=O)([C@@H](NC(=O)C)CCCCNC(C(CCCCC)O)CCO)O is an L-lysine derivative in which the alpha-amino nitrogen of the amino acid has entered into amide formation with acetic acid and the epsilon-amino nitrogen carries a 1,4-dihydroxynonan-3-yl substituent. It has been synthesised by reaction of (E)-4-hydroxynon-2-enal (HNE) with N(2)-acetyl-L-lysine, the epsilon amino group of lysine reacting with the double bond function of HNE via formation of a Michael adduct. It is also related to or classified as L-lysine derivative .
The molecule C1=CC(=C(C2=C1C(=O)C=C(N2)C(=O)O)[O-])O is the conjugate base of 7,8-dihydroxykynurenic acid; major species at pH 7.3. It is a conjugate base of a 7,8-dihydroxykynurenic acid.
The molecule CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)OC(=O)CC4=CC=C(C=C4)O)C(=C)C(=O)O3)C(=CC2=O)CO is an azulenofuran, a cyclic terpene ketone, an enone, a member of phenols, a sesquiterpene lactone and a primary alcohol. It has a role as a plant metabolite, a sedative and an antimalarial. It derives from a 4-hydroxyphenylacetic acid and a lactucin.
The molecule CC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)NC3=CC(=CC=C3)OC)C4=CC=CC=C4)CO CC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)NC3=CC(=CC=C3)OC)C4=CC=CC=C4)CO is (2S,3R)-1-acetyl-2-(hydroxymethyl)-N-(3-methoxyphenyl)-3-phenyl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O is an amino tetrasaccharide comprising beta-D-glucose at the reducing end with a beta-D-glucosyl-(1->6)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-glucosyl group attached at the 4-position. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
The molecule C1(=C(C=C(C=C1)NC(NC2=CC=C(C=C2)OC3=CC=NC(=C3)C(NC)=O)=O)C(F)(F)F)Cl C1(=C(C=C(C=C1)NC(NC2=CC=C(C=C2)OC3=CC=NC(=C3)C(NC)=O)=O)C(F)(F)F)Cl is A member of the class of phenylureas that is urea in which one of the nitrogens is substituted by a 4-chloro-3-trifluorophenyl group while the other is substituted by a phenyl group which, in turn, is substituted at the para position by a [2-(methylcarbamoyl)pyridin-4-yl]oxy group. It has the role of anticoronaviral agent . It has the role of ferroptosis inducer . It has the role of antineoplastic agent . It has the role of tyrosine kinase inhibitor . It has the role of angiogenesis inhibitor . It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It is also related to or classified as phenylureas , pyridinecarboxamide , aromatic ether , monochlorobenzenes , (trifluoromethyl)benzenes .