The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)OC</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)OC</smiles> is 1-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)NC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is an N-acyl-O-(3-sn-phosphatidyl)-L-serine obtained by formal condensation of the carboxy group of hexadecanoic acid with the amino group of 1-octadecanoyl-2-oleoyl-sn-glycero-3-phospho-L-serine. It has a role as a mouse metabolite. It derives from a 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoserine. It is a conjugate acid of a N-hexadecanoyl-O-(1-octadecanoyl-2-oleoyl-sn-glycero-3-phospho)-L-serine(2-).


The molecule <smiles>[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</smiles> <smiles>[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</smiles> 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 <smiles>[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]</smiles> <smiles>[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]</smiles> 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 <smiles>CNC(=O)Oc1ccccc1OC(C)C</smiles> <smiles>CNC(=O)Oc1ccccc1OC(C)C</smiles> 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 <smiles>OC(=O)C1=CC2=C(OCO2)C=C1</smiles> <smiles>OC(=O)C1=CC2=C(OCO2)C=C1</smiles> 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 <smiles>CC(C)CCCCCCCCCCCC(=O)[C@H](CO)[NH3+]</smiles> 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 <smiles>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</smiles> 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 <smiles>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</smiles> <smiles>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</smiles> is 12-deshydroxyl okaramine E. Its functional parent is okaramine A . It is also related to or classified as pyrroloindole .


The molecule <smiles>COc1cc2oc3c(C)c(=O)cc4oc(cc(c2c2O[C@@H](CCc12)c1ccccc1)c34)-c1ccccc1</smiles> <smiles>COc1cc2oc3c(C)c(=O)cc4oc(cc(c2c2O[C@@H](CCc12)c1ccccc1)c34)-c1ccccc1</smiles> 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 <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> 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 <smiles>CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N</smiles> 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 <smiles>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</smiles> <smiles>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</smiles> 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 <smiles>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</smiles> 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 <smiles>CC(C)C1=CC=C(C=C1)C=O</smiles> 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 <smiles>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</smiles> 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 <smiles>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</smiles> <smiles>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</smiles> is Casiopeina II-gly. It has the role of antineoplastic agent . It is also related to or classified as organic molecular entity .


The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1CC2=CC=C(O)C=C2)C</smiles> <smiles>O=C1N[C@H](C(=O)N[C@H]1CC2=CC=C(O)C=C2)C</smiles> 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 <smiles>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</smiles> 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 <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3</smiles> 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 <smiles>CC1=NN(C=C1CNC(=O)C=CC2=CC(=C(C=C2)OC)COC3=C(C=C(C=C3)Cl)Br)C</smiles> <smiles>CC1=NN(C=C1CNC(=O)C=CC2=CC(=C(C=C2)OC)COC3=C(C=C(C=C3)Cl)Br)C</smiles> 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 <smiles>CC(C)C1=CC=C(C=C1)C(=O)C(C(C)C)Cl</smiles> 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 <smiles>C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3</smiles> 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 <smiles>[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</smiles> <smiles>[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</smiles> 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 <smiles>COc1c2CC(Oc2nc2ccccc12)C(C)(O)CO</smiles> <smiles>COc1c2CC(Oc2nc2ccccc12)C(C)(O)CO</smiles> is Dubinidine. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , oxacycle .


The molecule <smiles>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</smiles> 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 <smiles>CC(C)N(C[C@H]1[C@@H]([C@@H](N1)CO)C2=CC=CC=C2)C(=O)CN3CCOCC3</smiles> <smiles>CC(C)N(C[C@H]1[C@@H]([C@@H](N1)CO)C2=CC=CC=C2)C(=O)CN3CCOCC3</smiles> 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 <smiles>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</smiles> <smiles>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</smiles> 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 <smiles>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</smiles> <smiles>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</smiles> is Cladobotric acid A. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>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</smiles> <smiles>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</smiles> 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 <smiles>CCCC(=O)C(=O)C</smiles> 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 <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> 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 <smiles>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</smiles> <smiles>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</smiles> 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 <smiles>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</smiles> <smiles>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</smiles> 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 <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> 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 <smiles>N1(C(NC(C(=C1)CCN)=O)=O)[C@H]2C[C@@H]([C@H](O2)CO)O</smiles> <smiles>N1(C(NC(C(=C1)CCN)=O)=O)[C@H]2C[C@@H]([C@H](O2)CO)O</smiles> 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 <smiles>O=C(O)C=1C=CN=CC1O</smiles> <smiles>O=C(O)C=1C=CN=CC1O</smiles> is 3-hydroxyisonicotinic acid. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>C1=CC=NC=C1</smiles> 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 <smiles>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+]</smiles> 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 <smiles>[77Se]</smiles> <smiles>[77Se]</smiles> 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 <smiles>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</smiles> <smiles>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</smiles> 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 <smiles>COC1=CC=CC(=C1)CN2CC3(C2)[C@@H]([C@@H](N3C(=O)CC4=CC=CC=C4)CO)C5=CC=CC=C5</smiles> <smiles>COC1=CC=CC(=C1)CN2CC3(C2)[C@@H]([C@@H](N3C(=O)CC4=CC=CC=C4)CO)C5=CC=CC=C5</smiles> 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 <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C</smiles> 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 <smiles>C1=CC=C(C(=C1)/C=C/C(=O)O)O</smiles> 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 <smiles>N1(C(NC(C(=C1)COCCN)=O)=O)[C@H]2C[C@@H]([C@H](O2)CO)O</smiles> <smiles>N1(C(NC(C(=C1)COCCN)=O)=O)[C@H]2C[C@@H]([C@H](O2)CO)O</smiles> 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 <smiles>N1=C(C)C(NC(N1[C@@H]2O[C@H](COP(O)(=O)O)[C@H](C2)O)=O)=O</smiles> <smiles>N1=C(C)C(NC(N1[C@@H]2O[C@H](COP(O)(=O)O)[C@H](C2)O)=O)=O</smiles> 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 <smiles>O=C1N[C@](O)(C(=O)N[C@]1(OC)CC(C)C)CC2=CC=CC=C2</smiles> <smiles>O=C1N[C@](O)(C(=O)N[C@]1(OC)CC(C)C)CC2=CC=CC=C2</smiles> is Diatretol. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>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</smiles> <smiles>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</smiles> 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 <smiles>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</smiles> <smiles>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</smiles> 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 <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCCCCCCCCC(=O)O)O</smiles> 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 <smiles>CC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O</smiles> 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 <smiles>BrC1=C(Br)C2=C(C=CC(Br)=C2)N1C1=C(C#N)C2=CC(Br)=CC(Br)=C2N1</smiles> <smiles>BrC1=C(Br)C2=C(C=CC(Br)=C2)N1C1=C(C#N)C2=CC(Br)=CC(Br)=C2N1</smiles> 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 <smiles>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</smiles> <smiles>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</smiles> 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 <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C=C)O</smiles> 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 <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> 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 <smiles>C(=O)([C@@H](NC(=O)C)CCCCNC(C(CCCCC)O)CCO)O</smiles> <smiles>C(=O)([C@@H](NC(=O)C)CCCCNC(C(CCCCC)O)CCO)O</smiles> 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 <smiles>C1=CC(=C(C2=C1C(=O)C=C(N2)C(=O)O)[O-])O</smiles> 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 <smiles>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</smiles> 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 <smiles>CC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)NC3=CC(=CC=C3)OC)C4=CC=CC=C4)CO</smiles> <smiles>CC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)NC3=CC(=CC=C3)OC)C4=CC=CC=C4)CO</smiles> 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 <smiles>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</smiles> 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 <smiles>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</smiles> <smiles>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</smiles> 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 .


The molecule <smiles>C1(=CC=2NC(=C(C2C)CCC(=O)O)C=C3NC(C(=C3CCC(=O)O)C)=O)NC(C(=C1C)C=C)=O</smiles> <smiles>C1(=CC=2NC(=C(C2C)CCC(=O)O)C=C3NC(C(=C3CCC(=O)O)C)=O)NC(C(=C1C)C=C)=O</smiles> is A tripyrrole that is an oxidized metabolite of bilirubin, in which methyl groups are present at positions 3, 7 and 13 with a vinyl group at position 2. It is also related to or classified as tripyrrole  .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CNC</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CNC</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=C(C=C(C=C1O)O)[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of (S)-3,5-dihydroxyphenylglycine. It is a tautomer of a (S)-3,5-dihydroxyphenylglycine.


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCCC/C=C\\C/C=C\\CC=C)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z)-hexadeca-9,12,15-trienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (9Z,12Z)-hexadeca-9,12,15-trienoyl-CoA(4-).


The molecule <smiles>O=C1O[C@H](C)[C@H]([C@@H]1C)COC(=O)C[C@@H]2[C@H](C(=O)CC2)C/C=C\CC</smiles> <smiles>O=C1O[C@H](C)[C@H]([C@@H]1C)COC(=O)C[C@@H]2[C@H](C(=O)CC2)C/C=C\CC</smiles> is Lasiojasmonate A. Its functional parent is jasmonic acid . It is also related to or classified as lipid  .


The molecule <smiles>C=1(C2=C(NC1CC3NC(=O)C(C)=C3CC)/C(=C/4\N=C(CC5C(C)=C(C=C)C(=O)N5)[C@@H](C)[C@@H]4CCC(=O)[O-])/[C@@H](C(=O)OC)C2=O)C</smiles> <smiles>C=1(C2=C(NC1CC3NC(=O)C(C)=C3CC)/C(=C/4\N=C(CC5C(C)=C(C=C)C(=O)N5)[C@@H](C)[C@@H]4CCC(=O)[O-])/[C@@H](C(=O)OC)C2=O)C</smiles> is primary fluorescent dioxobilin-type chlorophyll catabolite(1-). It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as linear tetrapyrrole anion .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H](NCC1=C2C(=CC(=C1)Br)NC(=O)C(=O)N2)P(=O)(O)O.Cl</smiles> is a hydrochloride that is the monohydrochloride salt of CGP 78608. Potent and selective NMDA antagonist that acts through the glycine site (IC50 = 5 nM). Displays >500-fold selectivity over kainate and AMPA receptors (IC50 values are 2.7 and 3 muM respectively). Anticonvulsant in vivo following systemic administration. It has a role as a prodrug, a NMDA receptor antagonist and an anticonvulsant. It is a conjugate base of a CGP 78608(1+).


The molecule <smiles>C=1(C(C2SCC(=O)N2C3=NC(=CC(=N3)C(F)(F)F)C)=C(C=CC1)Cl)F</smiles> <smiles>C=1(C(C2SCC(=O)N2C3=NC(=CC(=N3)C(F)(F)F)C)=C(C=CC1)Cl)F</smiles> is 2-(2-Chloro-6-fluoro-phenyl)-3-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]thiazolidin-4-one. It has the role of anticoronaviral agent . It is also related to or classified as organofluorine compound  .


The molecule <smiles>C1(=CC=2NC(=C(C2C)CCC(=O)O)C=C3NC(C(=C3CCC(=O)O)C)=O)NC(C(=C1C=C)C)=O</smiles> <smiles>C1(=CC=2NC(=C(C2C)CCC(=O)O)C=C3NC(C(=C3CCC(=O)O)C)=O)NC(C(=C1C=C)C)=O</smiles> is A tripyrrole that is an oxidized metabolite of bilirubin, in which methyl groups are present at positions 2, 7 and 13 with a vinyl group at position 3. It is also related to or classified as tripyrrole  .


The molecule <smiles>C[NH+]1CC[C@]23C=C(C(=O)C=C2[C@H]1CC4=C3C(=C(C=C4)OC)O)OC</smiles> is the conjugate acid of salutaridine; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a salutaridine.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC</smiles> is 1-(3-fluorophenyl)-3-[(4R,7S,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]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C[C@H](CC[C@@H](C(=O)O)N)N)O)O)N</smiles> is an adenosine that is the the delta-(5'-adenosyl) derivative of ornithine. It has a role as an antifungal agent and an antimicrobial agent. It is a member of adenosines and a non-proteinogenic alpha-amino acid. It derives from a L-ornithine.


The molecule <smiles>CCCCCCCCCC(C(C(=O)[O-])O)O</smiles> is a medium-chain fatty acid anion resulting from the deprotonation of the carboxy group of 2,3-dihydroxydodecanoic acid. Major microspecies at pH 7.3 It is a 2-hydroxy fatty acid anion, a 3-hydroxy fatty acid anion and a medium-chain fatty acid anion. It derives from a dodecanoate. It is a conjugate base of a 2,3-dihydroxydodecanoic acid.


The molecule <smiles>C1CCN2[C@@H](CN(C1)CC3=CC=CC=N3)[C@H]([C@H]2CO)C4=CC=C(C=C4)Br</smiles> <smiles>C1CCN2[C@@H](CN(C1)CC3=CC=CC=N3)[C@H]([C@H]2CO)C4=CC=C(C=C4)Br</smiles> is [(8R,9R,10S)-9-(4-bromophenyl)-6-(2-pyridinylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCC(C(C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O)O</smiles> is a DHET obtained by formal dihydroxylation across the 14,15-double bond of arachidonic acid. It has a role as a mouse metabolite. It is a DHET, a secondary allylic alcohol and a diol. It is a conjugate acid of a (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoate.


The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H](CCCCO1)C)[C@@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is N-[(3R,9S,10R)-12-[(2S)-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]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c1cccs1</smiles> <smiles>COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c1cccs1</smiles> is A member of the class of benzimidazoles that is benzimidalole which is substituted at position 2 by a (methoxycarbonyl)amino group and at position 5 by a 2-thienoyl group. It is an antineoplastic agent that exerts its effect by depolymerising microtubules. It has the role of antineoplastic agent . It has the role of tubulin modulator . It has the role of microtubule-destabilising agent . It has the role of antimitotic . It is also related to or classified as benzimidazoles , carbamate ester , thiophenes , aromatic ketone .


The molecule <smiles>C[C@@H]1CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C</smiles> <smiles>C[C@@H]1CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C</smiles> is LSM-13645. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C2C[C@@H](CC[C@@]2(CCC1)C)C(C)(C)O</smiles> is a eudesmane sesquiterpenoid in which the eudesmane skeleton carries a hydroxy substituent at C-11, has a double bond between C-4 and C-5 and has inversion of configuration at C-10. It has a role as a volatile oil component.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)O</smiles> is a 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1-acyl substituent is specified as hexadecanoyl (palmitoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a 1-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](C)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](C)C(C)C</smiles> is 24-epicampesterol. It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as C28-steroid  .  It is also related to or classified as 3beta-sterol  . It is also related to or classified as phytosterols , ergostanoid .


The molecule <smiles>CC[C@H](C)C(O)=O</smiles> <smiles>CC[C@H](C)C(O)=O</smiles> is the (S)-enantiomer of 2-methylbutanoic acid. It is a conjugate acid of (S)-2-methylbutanoate . It is also related to or classified as 2-methylbutyric acid  .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4</smiles> is N-[(3R,9R,10R)-9-[[benzoyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)[C@H](C(=O)O)N</smiles> is the D-enantiomer of valine. It is a valine and a D-alpha-amino acid. It is a conjugate base of a D-valinium. It is a conjugate acid of a D-valinate. It is an enantiomer of a L-valine. It is a tautomer of a D-valine zwitterion.


The molecule <smiles>OCC(O)C(=O)COP(O)(O)=O</smiles> <smiles>OCC(O)C(=O)COP(O)(O)=O</smiles> is erythrulose 1-phosphate. Its functional parent is erythrulose . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as ketotetrose phosphate .


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CN=CN=C3)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CN=CN=C3)C</smiles> is 1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-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 <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)CC4=CC(=CC=C4)F</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)CC4=CC(=CC=C4)F</smiles> is N-[(5S,6R,9R)-8-[(3-fluorophenyl)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]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C(C=C1)N2C3=CC=CC=C3N=C4C2=CC(=NC5=CC=C(C=C5)S(=O)(=O)O)C6=C4C=CC(=C6)S(=O)(=O)O</smiles> is an organic heterotetracyclic compound that is 7-phenyl-5-imino-5,7-dihydrobenzo[a]phenazine-3-sulfonic acid in which the imino hydrogen is replaced by a 4-sulfophenyl group. The monosodium salt is the biological stain 'azocarmine G'. It is an arenesulfonic acid, an organic heterotetracyclic compound and an imine. It is a conjugate acid of an azocarmine G(1-).


The molecule <smiles>C(C(C(=O)[O-])OCC(=O)[O-])C(=O)[O-]</smiles> is tricarboxylate anion of (carboxymethoxy)succinic acid; major species at pH 7.3. It is a conjugate base of a (carboxymethoxy)succinic acid.


The molecule <smiles>COc1nc(NC(C)C)nc(NC(C)C)n1</smiles> <smiles>COc1nc(NC(C)C)nc(NC(C)C)n1</smiles> is A  methoxy-1,3,5-triazine that is 6-methoxy-1,3,5-triazine-2,4-diamine in which the one of the hydrogens of each amino group is substituted by an isopropyl group. It has the role of herbicide . It has the role of xenobiotic . It has the role of environmental contaminant . Its functional parent is 6-methoxy-1,3,5-triazine-2,4-diamine . It is also related to or classified as diamino-1,3,5-triazine , methoxy-1,3,5-triazine .


The molecule <smiles>N1[C@@H](CC=2C=3C(NC2)=CC=CC3)C[NH2+][C@H](C1)C(C)C</smiles> <smiles>N1[C@@H](CC=2C=3C(NC2)=CC=CC3)C[NH2+][C@H](C1)C(C)C</smiles> is major microspecies at pH 7.3. It is also related to or classified as secondary ammonium ion  . It is also related to or classified as piperazines .


The molecule <smiles>O([C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H](O)[C@@H]([C@H]2O[C@@H]3O[C@H]([C@H]([C@H]([C@@H]3O)O)O)C)O)CO)CCCCCCCCC(OC)=O</smiles> <smiles>O([C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H](O)[C@@H]([C@H]2O[C@@H]3O[C@H]([C@H]([C@H]([C@@H]3O)O)O)C)O)CO)CCCCCCCCC(OC)=O</smiles> is methyl 8-{[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl]oxy}nonanoate. It is also related to or classified as glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>C=1(C=C(C=NC1)Cl)OC(=O)C2=CC3=C(N2)C=CC=C3</smiles> <smiles>C=1(C=C(C=NC1)Cl)OC(=O)C2=CC3=C(N2)C=CC=C3</smiles> is 5-Chloropyridin-3-yl 1H-indole-2-carboxylate. It has the role of anticoronaviral agent . It is also related to or classified as indolyl carboxylic acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sphingomyelin 41:1 in which the N-acyl group and sphingoid base are specified as tricosanoyl and sphingosine respectively. It has a role as a mouse metabolite and a ceramide allergen. It derives from a tricosanoic acid.


The molecule <smiles>C=1C=C2C(=C3C(C(C4=C(C31)OC[C@@H]4C)=O)=O)C=CC=C2C</smiles> <smiles>C=1C=C2C(=C3C(C(C4=C(C31)OC[C@@H]4C)=O)=O)C=CC=C2C</smiles> is Dihydrotanshinone I. It has the role of anticoronaviral agent . It is also related to or classified as abietane diterpenoid .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C</smiles> is (5R,6R,9R)-14-(benzenesulfonamido)-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-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 <smiles>C1CCC(=CC1)C2=CC=C3[C@@H]4[C@@H]([C@H]([C@@H](N4)CN3C2=O)CO)C(=O)NCCCN5CCOCC5</smiles> <smiles>C1CCC(=CC1)C2=CC=C3[C@@H]4[C@@H]([C@H]([C@@H](N4)CN3C2=O)CO)C(=O)NCCCN5CCOCC5</smiles> is LSM-13653. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCC(C)C(=O)O[C@H]1[C@@H](C[C@@H]2[C@@]([C@@H](C[C@@H]([C@]2([C@@]13CO3)COC(=O)C)OC(=O)C)C)(C)[C@@H]4CC5C[C@@H](OC5O4)OC)O</smiles> is a diterpenoid isolated from Ajuga lupulina and has been shown to exhibit anti-inflammatory and antibacterial activities. It has a role as a metabolite, an antibacterial agent, an anti-inflammatory agent, a cyclooxygenase 1 inhibitor and a cyclooxygenase 2 inhibitor. It is a diterpenoid, a furofuran, an acetate ester and an epoxide.


The molecule <smiles>C1[C@H](N=C(S1)C2=CNC3=CC=CC=C32)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of (R)-dihydrocamalexic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (R)-dihydrocamalexic acid. It is an enantiomer of a (S)-dihydrocamalexate.


The molecule <smiles>[Rg]</smiles> <smiles>[Rg]</smiles> is A copper group element atom with atomic number 111. The the ninth member of the 6d series of transition metals, it is an extremely radioactive, synthetic element. Average mass is around 281. It is also related to or classified as copper group element atom .


The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC=C4C</smiles> <smiles>CCCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC=C4C</smiles> is (6R,7S,8R)-8-(hydroxymethyl)-4-(2-methylphenyl)sulfonyl-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O=C(O)/C=C/C=C1C=C[C@H]2[C@@]13O[C@@H]3[C@@H](CCCCCC)CN2O</smiles> <smiles>O=C(O)/C=C/C=C1C=C[C@H]2[C@@]13O[C@@H]3[C@@H](CCCCCC)CN2O</smiles> is Camporidine B.  It is also related to or classified as epoxide  . It is also related to or classified as piperidines .


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


The molecule <smiles>C([C@@H](C(=O)O)N=CN)C(=O)O</smiles> is an aspartic acid derivative that is the N-formimidoyl derivative of L-aspartic acid. It has a role as a bacterial xenobiotic metabolite. It is a C4-dicarboxylic acid and a L-aspartic acid derivative. It is a conjugate acid of a N-iminiumylmethyl-L-aspartate and a N-formimidoyl-L-aspartate(2-).


The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CNCC(=O)N4[C@@H]3CO</smiles> <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CNCC(=O)N4[C@@H]3CO</smiles> is (6R,7R,8S)-7-[4-(1-cyclopentenyl)phenyl]-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 <smiles>CCOC(=O)C(SP(=S)(OC)OC)c1ccccc1</smiles> <smiles>CCOC(=O)C(SP(=S)(OC)OC)c1ccccc1</smiles> is an organic thiophosphate that is  ethyl mandelate in which the hydroxy group has been replaced by a (dimethoxyphosphorothioyl)sulfanediyl group. It has the role of acaricide . It has the role of agrochemical . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It is also related to or classified as ethyl ester  . It is also related to or classified as organothiophosphate insecticide , organic thiophosphate .


The molecule <smiles>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)NC(C)C</smiles> <smiles>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)NC(C)C</smiles> is (4S,7S,8R)-14-[[cyclopropyl(oxo)methyl]amino]-8-methoxy-4,7,10-trimethyl-11-oxo-N-propan-2-yl-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 <smiles>C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)[O-])[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> is conjugate base of vitexin arising from deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of a vitexin.


The molecule <smiles>C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)C[C@](C)(CC(=O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)(C)C(=O)O)O</smiles> is a pentacyclic triterpenoid saponin isolated from the aerial parts of Dianthus versicolor. It has been shown to exhibit cytotoxic activity against a panel of cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a carboxylic ester, a hydroxy carboxylic acid, a pentacyclic triterpenoid, a tetrasaccharide derivative and a triterpenoid saponin. It derives from a 3-hydroxy-3-methylglutaric acid and a 16alpha-hydroxygypsogenic acid. It derives from a hydride of an oleanane.


The molecule <smiles>C1=C(C=C(C(=C1O)O)O)/C=C\\2/C(=O)C3=C(C=C(C=C3O2)O)O</smiles> is the 3,4,5-trihydrobenzylidene derivative of 4,6-dihydroxy-1-benzofuran-3(2H)-one. Its glucoside is a significant contributor to the yellow colour of Antirrhinum majus (snapdragon) flowers. It has a role as a metabolite. It is a member of phenols and a member of 1-benzofurans.


The molecule <smiles>[H][C@@]12CC(=O)O[C@]1([H])C1=C(C(=O)C3=C(C=CC=C3O)C1=O)[C@]1(O[C@H](C)CC(=O)[C@H]1OC1CCC(C(C)O1)N(C)C)O2</smiles> <smiles>[H][C@@]12CC(=O)O[C@]1([H])C1=C(C(=O)C3=C(C=CC=C3O)C1=O)[C@]1(O[C@H](C)CC(=O)[C@H]1OC1CCC(C(C)O1)N(C)C)O2</smiles> is an angucycline-like polyketide discovered in Streptomyces aureofaciens that is only stable at acidic pH. It has the role of bacterial metabolite . It is also related to or classified as 1,4-benzoquinones  . It is also related to or classified as phenols  . It is also related to or classified as gamma-lactone  .   It is also related to or classified as benzoisochromanequinone  .   It is also related to or classified as polyketide  . It is also related to or classified as organic heteropentacyclic compound , oxanes , tertiary amino compound , angucycline antibiotic .


The molecule <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)COC)OC[C@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)COC)OC[C@H]1C)C)OC)C</smiles> is 2-methoxy-N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-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 <smiles>C1=CC=C(C(=C1)C(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)O)F</smiles> <smiles>C1=CC=C(C(=C1)C(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)O)F</smiles> is 2-[(2R,3S,6R)-3-[[(2-fluorophenyl)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O</smiles> is a stereoisomer of rosmarinic acid having (R)-configuration. It has a role as a plant metabolite. It is a conjugate acid of a (R)-rosmarinate. It is an enantiomer of a (S)-rosmarinic acid.


The molecule <smiles>C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.Cl</smiles> is a hydrochloride resulting from the reaction of equimolar amounts of 3,6-diaminoacridine and hydrogen chloride. It has a role as an antibacterial agent, an antiseptic drug, an intercalator and a carcinogenic agent. It contains a 3,6-diaminoacridine(1+).


The molecule <smiles>C=1C=CC=C2NC=C(C12)CCCC(O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO)=O</smiles> <smiles>C=1C=CC=C2NC=C(C12)CCCC(O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO)=O</smiles> is A beta-D-glucoside resulting from the formal condensation of 1-hydroxy group of beta-D-glucopyranose with the carboxy group of indole-3-butyric acid. Its functional parent is indole-3-butyric acid . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as indolyl carbohydrate , indolyl carboxylate ester , monosaccharide derivative .


The molecule <smiles>CCC(C)CCC(CO)C(C)C</smiles> is a primary alcohol that is 1-heptanol substituted by an isopropyl group at position 2 and a methyl group at position 5. It has a role as a human metabolite. It derives from a hydride of a heptane.


The molecule <smiles>[7Li]</smiles> <smiles>[7Li]</smiles> is the stable isotope of lithium with relative atomic mass 7.016004, 92.5 atom percent natural abundance and nuclear spin 3/2. It is also related to or classified as lithium atom  .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CNC</smiles> is 4,4,4-trifluoro-N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC=C(C=C1)NC(=O)CN2C(=O)C(=CC3=C(N(C(=C3)C)C)C)SC2=O</smiles> <smiles>CC1=CC=C(C=C1)NC(=O)CN2C(=O)C(=CC3=C(N(C(=C3)C)C)C)SC2=O</smiles> is 2-[2,4-dioxo-5-[(1,2,5-trimethyl-3-pyrrolyl)methylidene]-3-thiazolidinyl]-N-(4-methylphenyl)acetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)I)CO)O</smiles> is a pyrimidine 2'-deoxyribonucleoside compound having 5-iodouracil as the nucleobase; used as an antiviral agent. It has a role as an antiviral drug and a DNA synthesis inhibitor. It is a pyrimidine 2'-deoxyribonucleoside and an organoiodine compound.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)O[C@H]4[C@H]([C@H](OC([C@@H]4O)O)CO)O)CO)O)O)O</smiles> is a branched amino tetrasaccharide consisting of D-galactose at the reducing end with an alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It is an amino tetrasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>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-])C=CC=CCC=CCC</smiles> <smiles>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-])C=CC=CCC=CCC</smiles> is (2E,4Z,7Z)-decatrienoyl-CoA(4-). It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as medium-chain 2,3-trans-enoyl CoA(4-)  . It is also related to or classified as (2E,4Z)-dienoyl-CoA(4-)  .


The molecule <smiles>CC(F)=O</smiles> <smiles>CC(F)=O</smiles> is an acyl fluoride that is fluoroethane carrying an oxo group at position 1. It is also related to or classified as organofluorine compound  . It is also related to or classified as acyl fluoride .


The molecule <smiles>Cl.NOCC(O)=O.NOCC(O)=O</smiles> <smiles>Cl.NOCC(O)=O.NOCC(O)=O</smiles> is the hemihydrochloride salt of (aminooxy)acetic acid. It is a malate-aspartate shuttle (MAS) inhibitor which also inhibits the GABA degradating enzyme 4-aminobutyrate aminotransferase and cystathionine beta-synthetase. It is also related to or classified as hydrochloride .


The molecule <smiles>C1=CC=C2NC(C(C2=C1Br)=O)=O</smiles> <smiles>C1=CC=C2NC(C(C2=C1Br)=O)=O</smiles> is 4-Bromoisatin. It has the role of anticoronaviral agent . It is also related to or classified as indoles .


The molecule <smiles>CC(C)(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O</smiles> is an O-acylcarnitine having 3-hydroxyisovaleryl as the acyl substituent. It has a role as a human metabolite. It derives from a 3-hydroxyisovaleric acid.


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N(C23CN(C3)S(=O)(=O)C)C(=O)CC4CC4)CO</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N(C23CN(C3)S(=O)(=O)C)C(=O)CC4CC4)CO</smiles> is LSM-40264. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is N-[[(3R,9S,10R)-16-(dimethylamino)-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-9-yl]methyl]-N-methylmethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCC(=O)OCC(COC(=O)CCC)O</smiles> is a dibutyrin resulting from the condensation of both of the primary hydroxy groups of glycerol with butyric acid. It is a dibutyrin and a secondary alcohol.


The molecule <smiles>C=CCO[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)OP(=O)(O)O)O)C(=O)O</smiles> is the 1-O-allyl-5-phospho derivative of 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid. It is an aldooctose phosphate, a monocarboxylic acid and a carbohydrate acid derivative. It derives from a 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid.


The molecule <smiles>[NH3+]C(C(=O)[O-])=CC=1C=CC=CC1</smiles> <smiles>[NH3+]C(C(=O)[O-])=CC=1C=CC=CC1</smiles> is an amino acid zwitterion that is the alpha,beta-didehydro derivative of phenylalanine. Major microspecies at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>CCN(CC)C(=O)C(C)OC1=CC=CC2=CC=CC=C21</smiles> is a monocarboxylic acid amide that is propanamide substituted by two ethyl groups at the nitrogen atom and a naphthalen-1-yloxy group at position 2. It is an aromatic ether, a monocarboxylic acid amide and a member of naphthalenes.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4CC4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3S,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)Cl)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)Cl)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(3,4-dichlorophenyl)-3-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1N[C@@H]2[C@H](CCN(C2=C1C(=O)C)C(=O)CCCN)C</smiles> <smiles>O=C1N[C@@H]2[C@H](CCN(C2=C1C(=O)C)C(=O)CCCN)C</smiles> is Laccarin A. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1=CC=C(C=C1)[C@@H]2[C@H](N([C@@H]2C#N)C(=O)C3=CC=CC=C3F)CO</smiles> <smiles>C1=CC=C(C=C1)[C@@H]2[C@H](N([C@@H]2C#N)C(=O)C3=CC=CC=C3F)CO</smiles> is (2S,3S,4S)-1-[(2-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@@H]2[C@@H](N([C@@H]2C#N)S(=O)(=O)C)CO</smiles> <smiles>CCCC#CC1=CC=C(C=C1)[C@@H]2[C@@H](N([C@@H]2C#N)S(=O)(=O)C)CO</smiles> is (2S,3S,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-(4-pent-1-ynylphenyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C/C(=C\\C(=O)[O-])/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of mesaconyl-CoA. It is a conjugate base of a mesaconyl-CoA.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#36-CoA; major species at pH 7.3. It is a conjugate base of an oscr#36-CoA.


The molecule <smiles>N([C@H](C(N[C@H](C(N[C@H](C(N[C@H](C#N)CCC(=O)N)=O)CC(C)C)=O)C(C)C)=O)C)C(=O)OCC1=CC=CC=C1</smiles> <smiles>N([C@H](C(N[C@H](C(N[C@H](C(N[C@H](C#N)CCC(=O)N)=O)CC(C)C)=O)C(C)C)=O)C)C(=O)OCC1=CC=CC=C1</smiles> is Benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-4-amino-1-cyano-4-oxobutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate. It has the role of anticoronaviral agent . It is also related to or classified as peptide  .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3S,9R,10S)-16-[[(4-fluoroanilino)-oxomethyl]amino]-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-9-yl]methyl]-1-methyl-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=C(C(=N)NC(=C1SC#N)N)SC#N</smiles> <smiles>C1=C(C(=N)NC(=C1SC#N)N)SC#N</smiles> is 3,5-dithiocyanatopyridine-2,6-diamine. It has the role of EC 3.4.19.* (omega-peptidase) inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CNC</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CNC</smiles> is (3S,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)NC(=O)C)O[C@H]6[C@H]([C@H](OC([C@@H]6O)O)CO)O)CO)O)O)O</smiles> is a branched amino hexasaccharide consisting of D-galactose at the reducing end with an alpha-L-fucosyl-(1->2)-[N-acetyl-beta-D-galactosaminyl-(1->3)]-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It is an amino hexasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)Cl)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)Cl)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(3,4-dichlorophenyl)-3-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1</smiles> <smiles>CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1</smiles> is A cyclopropanecarboxylate ester in which the esterifying alcohol is 3-phenoxybenzyl alcohol and the cyclopropane ring is substituted with a 2,2-dichlorovinyl group and with gem-dimethyl groups. It has the role of agrochemical . It has the role of ectoparasiticide . It has the role of pyrethroid ester insecticide . It has the role of pyrethroid ester acaricide . It has the role of scabicide . Its functional parent is 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid . It is also related to or classified as cyclopropanecarboxylate ester , cyclopropanes .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CNC</smiles> is 1-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C=C/C=C\\1/C2C(=C(C1=O)O)C=CCO2</smiles> is an organic heterobicyclic compound that is 7,7a-dihydrocyclopenta[b]pyran-6(2H)-one substituted by a hydroxy group at position 5 and a prop-2-en-1-ylidene group at position 7 (the Z isomer). Isolated from the sponge Ulosa and ascidian Diplosoma virens, it exhibits antimicrobial activity and toxicity against HCT116 cells (human colorectal cancer cells) by triggering apoptotic cell death. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is a cyclic ether, an enol, an enone and an organic heterobicyclic compound.


The molecule <smiles>C/C=C/C=C/C1=CC(=O)C2=C(O1)O[C@@]3(CC[C@@]4([C@@]5([C@H]3[C@H]2O)CC[C@@](C4(C)C)(OC5)O)O)C</smiles> is an organic heteropentacyclic compound with a mixed polyketide-terpenoid origin isolated from Penicillium hesseltinei. It has been shown to exhibit antiviral activity. It has a role as an antiviral agent and a Penicillium metabolite. It is an organic heteropentacyclic compound, a cyclic ether, a bridged compound, a tertiary alcohol, a secondary alcohol, a cyclic ketone and a ketene acetal.


The molecule <smiles>CCN1CCN(CC2=C(C=C(C=C2)C(=O)NC2=CC=C(C)C(NCC3=C(OC)C4=C(NC=C4)N=C3)=C2)C(F)(F)F)CC1</smiles> <smiles>CCN1CCN(CC2=C(C=C(C=C2)C(=O)NC2=CC=C(C)C(NCC3=C(OC)C4=C(NC=C4)N=C3)=C2)C(F)(F)F)CC1</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of 4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoic acid with the primary amino group of N(3)-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-4-methylbenzene-1,3-diamine. It is a potent inhibitor of discoidin domain receptor tyrosine kinase 1 and 2 (DDR1/2) with IC50 = 47 nM and 145 nM, respectively. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It is also related to or classified as secondary carboxamide  . It is also related to or classified as benzamides , aromatic ether , pyrrolopyridine , N-alkylpiperazine , (trifluoromethyl)benzenes .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)C</smiles> is 4-(dimethylamino)-N-[(3R,9S,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]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CN)[C@@H](C(=O)O)N</smiles> is a 2,4-diaminobutyric acid that has S-configuration. It has a role as a plant metabolite. It derives from a butyric acid. It is a conjugate base of a L-2,4-diazaniumylbutyrate. It is a conjugate acid of a L-2,4-diaminobutyrate. It is an enantiomer of a D-2,4-diaminobutyric acid.


The molecule <smiles>C/C/1=C/2\\[C@@]([C@@H](C(=N2)/C=C\\3/C([C@@H](C(=N3)/C(=C\\4/[C@]([C@H]([C@@H]([N-]4)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@@H]6[C@H](O[C@@H]([C@@H]6O)N7C=NC8=C7C=CC(=C8)O)CO)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N.[Co]</smiles> is the anion of 5-hydroxybenzimidazolylcob(I)amide, formed by loss of a proton from the phosphate OH group. It is the major species at pH 7.3. It has a role as a cofactor. It is a conjugate base of a 5-hydroxybenzimidazolylcob(I)amide.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)CO)O)O</smiles> is an amino disaccharide that is beta-D-galactopyranose in which the hydroxy group at position 4 has been converted to the corresponding 2-acetamido-2-deoxy-beta-D-galactopyranoside. It is an amino disaccharide and a member of acetamides. It derives from a beta-D-galactose and a N-acetyl-beta-D-glucosamine.


The molecule <smiles>C1=CC(=C(C=C1/C=C/C(=O)O)O)O</smiles> is a hydroxycinnamic acid that is cinnamic acid in which the phenyl ring is substituted by hydroxy groups at positions 3 and 4. It exists in cis and trans forms; the latter is the more common. It has a role as a plant metabolite, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, an EC 2.5.1.18 (glutathione transferase) inhibitor, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an antioxidant and an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a hydroxycinnamic acid and a member of catechols.


The molecule <smiles>O=C1OC(=O)C(=C1/C=C/CC)C[C@H](CC=2C(=O)OC(C2CCC(=O)O)=O)CC</smiles> <smiles>O=C1OC(=O)C(=C1/C=C/CC)C[C@H](CC=2C(=O)OC(C2CCC(=O)O)=O)CC</smiles> is Cordyanhydride A. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>[H][C@]12CC=C[C@@]1([H])C1=C(N[C@H]2C2=CC3=C(OCO3)C=C2Br)C=CC(=C1)C(C)=O</smiles> <smiles>[H][C@]12CC=C[C@@]1([H])C1=C(N[C@H]2C2=CC3=C(OCO3)C=C2Br)C=CC(=C1)C(C)=O</smiles> is an organic heterotricyclic compound that is 3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline substituted by 6-bromo-1,3-benzodioxol-5-yl and acetyl groups at positions 4 and 8, respectively (the 3aS,4R,9bR-stereoisomer). It is a potent and selective GPER1 agonist (Ki = 11 nM). It has the role of antineoplastic agent . It has the role of antihypertensive agent . It has the role of microtubule-destabilising agent . It has the role of G-protein-coupled receptor agonist . It has the role of anti-obesity agent .  It is also related to or classified as organobromine compound  . It is also related to or classified as benzodioxole  . It is also related to or classified as organic heterotricyclic compound , methyl ketone , aromatic ketone .


The molecule <smiles>OC1=CC2=CC=CC=C2C=C1</smiles> <smiles>OC1=CC2=CC=CC=C2C=C1</smiles> is A naphthol carrying a hydroxy group at position 2. It has the role of antinematodal drug . It has the role of radical scavenger . It has the role of genotoxin . It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . It has the role of human urinary metabolite . It is also related to or classified as naphthol  .


The molecule <smiles>CC(C)NC[C@@H]1[C@@H]([C@@H](N1C(=O)NC(C)C)CO)C2=CC=C(C=C2)C3=CCCCC3</smiles> <smiles>CC(C)NC[C@@H]1[C@@H]([C@@H](N1C(=O)NC(C)C)CO)C2=CC=C(C=C2)C3=CCCCC3</smiles> is (2R,3S,4S)-3-[4-(1-cyclohexenyl)phenyl]-2-(hydroxymethyl)-N-propan-2-yl-4-[(propan-2-ylamino)methyl]-1-azetidinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=CC=C(C(=C1)C2C(O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl</smiles> is an epoxide that is oxirane substituted by a 2-chlorophenyl, 4-fluorophenyl and a 1H-1,2,4-triazol-1-ylmethyl groups. It is an epoxide, a member of monochlorobenzenes, a member of monofluorobenzenes and a member of triazoles.


The molecule <smiles>C1(=CNC2=C1C=CC=C2)CC=3C=[N+]4C(=C(N3)O)CCC4</smiles> <smiles>C1(=CNC2=C1C=CC=C2)CC=3C=[N+]4C(=C(N3)O)CCC4</smiles> is A member of the class of indoles that is 1H-indole substituted by a (1-hydroxy-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-5-ium-3-yl)methyl group at position 3. It is the major species at pH 7.3. It is also related to or classified as indoles , organic cation , organic hydroxy compound , pyrrolopyrazine .


The molecule <smiles>C1=C(C(=CC=C1NC(CC)=O)Cl)Cl</smiles> <smiles>C1=C(C(=CC=C1NC(CC)=O)Cl)Cl</smiles> is an anilide resulting from the formal condensation of the carboxy group of propanoic acid with the amino group of 3,4-dichloroaniline. It is a herbicide used for the treatment of numerous grasses and broad-leaved weeds in rice, potatoes, and wheat. It has the role of herbicide . Its functional parent is 3,4-dichloroaniline . It is also related to or classified as anilide  . It is also related to or classified as dichlorobenzene  .


The molecule <smiles>CC(C)Oc1ccccc1O</smiles> <smiles>CC(C)Oc1ccccc1O</smiles> is 2-isopropoxyphenol. It is also related to or classified as phenols  . It is also related to or classified as aromatic ether .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)O)F</smiles> <smiles>C1=CC=C(C(=C1)C(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)O)F</smiles> is 2-[(2R,3S,6S)-3-[[(2-fluorophenyl)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C</smiles> <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-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 <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA(4-).


The molecule <smiles>CN1CCN(CC1)C2=C(C=C3C4=C2OCNN4C=C(C3=O)C(=O)O)F</smiles> is a fluoroquinolone antibiotic that is 7-oxo-2,3-dihydro-7H-[1,3,4]oxadiazino[6,5,4-ij]quinoline substituted at positions 6, 9 and 10 by carboxy, fluoro and 4-methylpiperazin-1-yl groups, respectively. A synthetic, broad spectrum bactericidal agent, it is used in veterinary medicine, although its mechanism of action is not thoroughly understood. It has a role as an antibacterial drug. It is a fluoroquinolone antibiotic, a member of monofluorobenzenes, a N-alkylpiperazine and a monocarboxylic acid.


The molecule <smiles>C=1(C(=C(C(=NC1N=NC2=CC=C(C=C2S([O-])(=O)=O)S([O-])(=O)=O)C)O)C(=O)[H])COP([O-])(=O)[O-]</smiles> <smiles>C=1(C(=C(C(=NC1N=NC2=CC=C(C=C2S([O-])(=O)=O)S([O-])(=O)=O)C)O)C(=O)[H])COP([O-])(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phospho and sulfo groups of 5'-phosphopyridoxal-6-azobenzene-2,4-disulfonic acid. It is also related to or classified as organosulfonate oxoanion  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl</smiles> is 4-chloro-N-[[(3S,9R,10R)-16-(dimethylamino)-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-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@]1(CCC[C@]2([C@H]1CC[C@@]3([C@@H]2C[C@H]([C@]4([C@H]3CCC5=C4C(=O)OC5)C)O)C)C)CO</smiles> is a scalarane sesterterpenoid isolated from the marine sponge Hyrtios erectus and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, an organic heteropentacyclic compound, a scalarane sesterterpenoid, a secondary alcohol, a terpene lactone and a primary alcohol.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)OP(=O)(O)O)O)O)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). It derives from a hexadecanoic acid. It is a conjugate acid of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate)(3-).


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=NC=C3)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=NC=C3)C</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=C2C=CC(=O)OC2=CC3=C1C=CO3</smiles> is a 5-methoxyfurocoumarin that is psoralen substituted by a methoxy group at position 5. It has a role as a hepatoprotective agent and a plant metabolite. It is a member of psoralens, a 5-methoxyfurocoumarin and an organic heterotricyclic compound. It derives from a psoralen.


The molecule <smiles>CCOC(=O)OC1=C(C(=O)NC12CCC(CC2)OC)C3=C(C=CC(=C3)C)C</smiles> is an azaspiro compound that is methoxycyclohexane which is fused at position 4 to the 5-position of a 1,5-dihydro-2H-pyrrol-2-one that is substituted at positions 3 and 4 by 2,5-dimethylphenyl and (ethoxycarbonyl)oxy groups, respectively (the cis isomer). It is a proinsecticide (via hydrolysis of the ethyl carbonate group to give the corresponding 4-hydroxypyrrol-2-one, "spirotetramat-enol") and is used for the control of a wide range of sucking insects on fruit and potato crops. It has a role as a proinsecticide, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and an agrochemical. It is a member of benzenes, an azaspiro compound, a carbonate ester, a gamma-lactam and a member of pyrroles.


The molecule <smiles>[C@@]12([C@@H](O)C[C@H](O)C=C1C=C[C@@H]([C@@H]2CC[C@H]3OC(C[C@@H](C3)O)=O)C)[H]</smiles> <smiles>[C@@]12([C@@H](O)C[C@H](O)C=C1C=C[C@@H]([C@@H]2CC[C@H]3OC(C[C@@H](C3)O)=O)C)[H]</smiles> is (4R,6R)-6-{2-[(1S,2S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-hydroxyoxan-2-one.  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 hexahydronaphthalenes , 2-pyranones , carbobicyclic compound .


The molecule <smiles>OC1=C2C(=O)OC(\C=C\C=C\C3=CC=CC=C3)=CC2=CC=C1</smiles> <smiles>OC1=C2C(=O)OC(\C=C\C=C\C3=CC=CC=C3)=CC2=CC=C1</smiles> is A member of the class of isocoumarins that is 8-hydroxy-1H-isochromen-1-one substituted by a (1E,3E)-4-phenylbuta-1,3-dien-1-yl group at position 3. It is a fluorophore responsible for the blue-white autofluorescence in Legionella dumoffii. It has the role of biological pigment . It has the role of bacterial metabolite .  It is also related to or classified as polyketide  . It is also related to or classified as phenols  . It is also related to or classified as benzenes , isocoumarins , olefinic compound .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCOCC3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCOCC3</smiles> is 3,3,3-trifluoro-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-5-[4-oxanyl(oxo)methyl]-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)(C)C1=CC=C(C=C1)C[NH+]2CC[NH+](CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl</smiles> is an ammonium ion that results from the protonation of both of the nitrogens of buclizine. It is a conjugate acid of a buclizine.


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@H]1CN(C)C(=O)CN(C)C)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@H]1CN(C)C(=O)CN(C)C)[C@H](C)CO</smiles> is 2-(dimethylamino)-N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-4-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> is N-[[(3S,9S,10R)-16-[[cyclohexyl(oxo)methyl]amino]-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-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@@H]([C@H](O[C@@H]2[C@H](CO)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)O)O)O)O)O)O)O</smiles> is a branched trisaccharide consisting of one D-glucose and two L-glycero-alpha-D-manno-heptopyranose residues (one at the reducing end), linked as shown.


The molecule <smiles>C1C[C@H](N(C1)C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])C(=O)O</smiles> is the L-stereoisomer of N-(2,4-dinitrophenyl)proline, a proline derivative having a 2,4-dinitrophenyl substituent on nitrogen. It is a member of pyrrolidines, a C-nitro compound, a L-proline derivative and a non-proteinogenic L-alpha-amino acid.


The molecule <smiles>CC1=C(C(=CC=C1)C)N(CCOC)C(=O)CS(=O)(=O)O</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 a role as a marine xenobiotic metabolite. It is an aromatic amide, an ether and an organosulfonic acid.


The molecule <smiles>[93Nb]</smiles> <smiles>[93Nb]</smiles> is the stable isotope of niobium with relative atomic mass 92.906378, 100 atom percent natural abundance and nuclear spin 9/2. It is also related to or classified as niobium atom  .


The molecule <smiles>C[C@@H]1[C@H](OC(=O)[C@H]2[C@@]1(O[C@]3([C@@H]2C4=COC(=CC4=C(C3=O)Cl)/C=C/[C@@H](C)[C@@H](C)O)C)O)C</smiles> is an azaphilone isolated from Chaetomium globosum and has been shown to exhibit inhibitory activity against the brine shrimp (Artemia salina) and Mucor miehei. It has a role as a Chaetomium metabolite. It is a delta-lactone, an azaphilone, an enone, an organic heterotetracyclic compound, an organochlorine compound, a tertiary alcohol and a secondary alcohol.


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)CC4=CC(=CC=C4)F</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)CC4=CC(=CC=C4)F</smiles> is N-[(5S,6S,9S)-8-[(3-fluorophenyl)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]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CCC3=CC=CC=C3N(C2=O)CC(=O)O.Cl</smiles> is a hydrochloride salt resulting from the reaction of benazepril with 1 mol eq. of hydrogen chloride. It is used as a prodrug for angiotensin-converting enzyme inhibitor benazeprilat in the treatment of hypertension and heart failure. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It contains a benazepril(1+).


The molecule <smiles>C(C[C@H](C(=O)O)N)CN</smiles> is the D-enantiomer of ornithine. It is an intermediate metabolite produced in the urea cycle. It has a role as a mouse metabolite. It is an ornithine and a D-alpha-amino acid. It is a conjugate base of a D-ornithinium(1+). It is an enantiomer of a L-ornithine.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CNC</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CNC</smiles> is (3S,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC4=CC=CC=C43</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC4=CC=CC=C43</smiles> is 1-[[(3R,9R,10S)-16-(dimethylamino)-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-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CN)C(=O)N</smiles> is an amino acid amide compound consisting of propionamide having a 3-amino substituent. It is a conjugate base of a beta-alaninium amide.


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3CCCC3)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3CCCC3)C</smiles> is N-[(4S,7R,8R)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1OC([C@]2(C(=C)[C@@]34O[C@]56C(=O)O[C@]([C@@H]3OC(=O)C)(C)C([C@]6([C@]4(C)[C@H](C2)O)C(=O)O[C@H]5C)=C)C=C1)(C)C</smiles> <smiles>O=C1OC([C@]2(C(=C)[C@@]34O[C@]56C(=O)O[C@]([C@@H]3OC(=O)C)(C)C([C@]6([C@]4(C)[C@H](C2)O)C(=O)O[C@H]5C)=C)C=C1)(C)C</smiles> is 7-hydroxydehydroaustin. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C1=C2C(=C3C=C(C(=O)C(=C3OC2=C(C(=C1Br)[O-])Br)Br)Br)C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)C(=O)[O-]</smiles> is a benzoate anion resulting from the removal of protons from the phenolic hydroxy group and the carboxy group of 2',4',5',7'-tetrabromo-2,3,4,5-tetrachlorofluorescein. It is a phenolate anion and a member of benzoates. It is a conjugate base of a 2',4',5',7'-tetrabromo-2,3,4,5-tetrachlorofluorescein.


The molecule <smiles>C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CCCCCCCCCCCCCCC(=O)[O-]</smiles> is a dicarboxylic acid monoanion that is the conjugate base of O-hexadecanedioyl-L-carnitine; major spoecies at pH 7.3. It is a conjugate base of an O-hexadecanedioyl-L-carnitine.


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H]([C@@H]1O)OP(=O)(O)OC2[C@H]([C@H](C([C@H]([C@@H]2O)O)O)O)O)O)OP(=O)(O)O)O)O</smiles> is an inositol phosphate consisting of two units of 1L-myo-inositol phosphate in which the phosphate group of the first is joined to the 3-position of the second. It is a conjugate acid of a bis(1L-myo-inositol) 3,1'-phosphate 1-phosphate(3-).


The molecule <smiles>CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)OC[C@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)OC[C@H]1C)C)OC)C</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO</smiles> <smiles>CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO</smiles> is A hydroxypolyether that is nonaethylene glycol in which one of the terminal hydroxy functions is substituted by a lauryl (dodecyl) group. It has the role of nonionic surfactant . It has the role of hepatotoxic agent . It has the role of sclerotherapy agent . Its functional parent is nonaethylene glycol . It is also related to or classified as hydroxypolyether  .


The molecule <smiles>COC1=CC=CC=C1NC(=O)N2[C@@H]([C@H]([C@@H]2C#N)C3=CC=CC=C3)CO</smiles> <smiles>COC1=CC=CC=C1NC(=O)N2[C@@H]([C@H]([C@@H]2C#N)C3=CC=CC=C3)CO</smiles> is (2R,3S,4S)-2-cyano-4-(hydroxymethyl)-N-(2-methoxyphenyl)-3-phenyl-1-azetidinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1C(=O)N(C(=CC2=NC(=CS2)C3=CC=C(C=C3)Cl)S1)CC(=O)NC4=C(N=CC=C4)Cl</smiles> <smiles>C1C(=O)N(C(=CC2=NC(=CS2)C3=CC=C(C=C3)Cl)S1)CC(=O)NC4=C(N=CC=C4)Cl</smiles> is 2-[2-[[4-(4-chlorophenyl)-2-thiazolyl]methylidene]-4-oxo-3-thiazolidinyl]-N-(2-chloro-3-pyridinyl)acetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(CCCCCCC(=O)[O-])CCCCCCO</smiles> is a omega-hydroxy-long-chain fatty acid anion that is the conjugate base of 14-hydroxymyristic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a tetradecanoate. It is a conjugate base of a 14-hydroxymyristic acid.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO)O)NC(=O)C)OC(=O)C)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)OC(=O)C)O)O)O</smiles> is a polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-beta-D-GalpA-(1->3)-beta-D-GalpNAc-(1->] tetrasaccharide repeat modified by the addition of an acetyl group to either O-3 or O-4 of many of the Rha(III) residues (60% to O-3; 30% to O-4). The structure provided is representative of that in Shigella flexneri serotype 6 and shows the most common repeating unit. It has a role as an antigen.


The molecule <smiles>CCBr</smiles> <smiles>CCBr</smiles> is A bromoalkane that is ethane carrying a bromo substituent. It is an alkylating agent used as a chemical intermediate in various organic syntheses. It has the role of alkylating agent . It has the role of local anaesthetic . It has the role of solvent . It has the role of carcinogenic agent . It has the role of refrigerant . It is also related to or classified as volatile organic compound , bromohydrocarbon , bromoalkane .


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)/C=C/C2=CC(=CC=C2)C(F)(F)F)NC(=O)[C@H](CC(=O)O)NC(=O)C</smiles> is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a {(2E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl}- group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide and a lipopeptide.


The molecule <smiles>CN1CC[C@@H]2CC[C@@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> <smiles>CN1CC[C@@H]2CC[C@@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> is LSM-40269. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=NC=C4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=NC=C4</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-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 <smiles>C1CCN(CC1)N=O</smiles> is a nitrosamine that is piperidine in which the hydrogen attached to the nitrogen is replaced by a nitroso group. One of the many carcinogens detected in cigarette smoke, it is found in meat, cheese and spices that have been treated with the preservative sodium nitrite. It has a role as a carcinogenic agent, an apoptosis inducer, a mutagen and an environmental contaminant. It is a nitrosamine and a piperidine.


The molecule <smiles>C([C@@H]1[C@H]([C@H](C(O1)OP(=O)([O-])[O-])O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of D-ribose 1,5-diphosphate; major species at pH 7.3. It is a conjugate base of a D-ribose 1,5-bisphosphate.


The molecule <smiles>O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(Br)c(=O)[nH]c1=O</smiles> <smiles>O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(Br)c(=O)[nH]c1=O</smiles> is A pyrimidine ribonucleoside 5'-monophosphate having 5-bromouracil as the pyrimidine component. Its functional parent is uridine 5'-monophosphate . It is also related to or classified as organobromine compound  . It is also related to or classified as pyrimidine ribonucleoside 5'-monophosphate .


The molecule <smiles>S([C@@]12N(C(=O)/C(=C/C3=CC=CC=C3)/NC1=O)[C@@H]4[C@@H](O)C=CC=C4C2)C</smiles> <smiles>S([C@@]12N(C(=O)/C(=C/C3=CC=CC=C3)/NC1=O)[C@@H]4[C@@H](O)C=CC=C4C2)C</smiles> is Phomazine A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


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


The molecule <smiles>C[C@@H]([C@H](C(=O)[O-])N)O</smiles> is the D-enantiomer of threoninate. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a D-threonine. It is an enantiomer of a L-threoninate.


The molecule <smiles>C1CCC(CC1)C(=O)N2[C@H]([C@H](C23CN(C3)C(=O)C4=CC(=CC=C4)F)C5=CC=CC=C5)CO</smiles> <smiles>C1CCC(CC1)C(=O)N2[C@H]([C@H](C23CN(C3)C(=O)C4=CC(=CC=C4)F)C5=CC=CC=C5)CO</smiles> is cyclohexyl-[(2R,3R)-6-[(3-fluorophenyl)-oxomethyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CNC</smiles> is (3R,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CN(C)C</smiles> is 4-chloro-N-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=CC=CC=C1C=C2C(=O)N3C(=NC(=N3)C4=CC=CO4)S2</smiles> <smiles>COC1=CC=CC=C1C=C2C(=O)N3C(=NC(=N3)C4=CC=CO4)S2</smiles> is 2-(2-furanyl)-5-[(2-methoxyphenyl)methylidene]-6-thiazolo[3,2-b][1,2,4]triazolone. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>N1=C(C)C(NC(N1)=O)=O</smiles> <smiles>N1=C(C)C(NC(N1)=O)=O</smiles> is A nucleobase analogue that is thymine in which the CH group at position 6 is replaced by nitrogen. It has the role of EC 2.6.1.40 [(R)-3-amino-2-methylpropionate--pyruvate transaminase] inhibitor . It has the role of Mycoplasma genitalium metabolite . It is also related to or classified as 1,2,4-triazines , cyclic ketone , nucleobase analogue .


The molecule <smiles>C(=O)(C(=O)[O-])[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of oxalic acid. It has a role as a human metabolite and a plant metabolite. It is an oxalate and a dicarboxylic acid dianion. It is a conjugate base of an oxalate(1-).


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N</smiles> is a nucleotide-sugar oxoanion resutling from the deprotonation of both free OH groups of the diphosphate group of ADP alpha-D-glucoside. It has a role as a human metabolite. It is a NDP-alpha-D-glucose(2-) and a ribonucleoside 5'-diphosphate-alpha-D-glucose(2-). It is a conjugate base of an ADP alpha-D-glucoside.


The molecule <smiles>N1=C(N=C(C=C1)C=2N(C(=NC2C3=CC=C(C(=C3)Cl)Cl)C4CCN(CC4)C)CCC)NC5CC5</smiles> <smiles>N1=C(N=C(C=C1)C=2N(C(=NC2C3=CC=C(C(=C3)Cl)Cl)C4CCN(CC4)C)CCC)NC5CC5</smiles> is A member of the class of piperidinylimidazoles that is 1-methyl-4-(1-propylimidazol-2-yl)piperidine carrying additional 3,4-dichlorophenyl and 2-(cyclopropylamino)pyrimidin-4-yl substituents at positions 4 and 5 respectively. It has the role of c-Jun N-terminal kinase inhibitor . It is also related to or classified as dichlorobenzene  . It is also related to or classified as aminopyrimidine , piperidinylimidazole , tertiary amino compound , cyclopropanes .


The molecule <smiles>O=CC=1NC(COCCC2=CC=C(OC)C=C2)=CC1</smiles> <smiles>O=CC=1NC(COCCC2=CC=C(OC)C=C2)=CC1</smiles> is Papupyrrolal. It is also related to or classified as alcohol  . It is also related to or classified as phenols  .


The molecule <smiles>CC1([C@@H]2CC[C@]1(C(=O)C2)CS(=O)(=O)[O-])C</smiles> is the S enantiomer of camphorsulfonate. It is a conjugate base of a (S)-camphorsulfonic acid. It is an enantiomer of a (R)-camphorsulfonate.


The molecule <smiles>C=1C2=C(C=CC1)C(=CN2)C(C#N)=O</smiles> <smiles>C=1C2=C(C=CC1)C(=CN2)C(C#N)=O</smiles> is A member of the class of indoles that is 1H-indole which is substituted by a nitriloacetyl group at the 3 position. It has the role of Arabidopsis thaliana metabolite . It is also related to or classified as indoles , alpha-ketonitrile .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=C(ON=C3C)C</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=C(ON=C3C)C</smiles> is 1-[[(3S,9R,10S)-16-(dimethylamino)-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-9-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCOS(=O)(=O)[O-]</smiles> is an organosulfate oxoanion that is the conjugate base of (3Z,6Z)-dodeca-3,6-dien-1-yl hydrogen sulfate. Isolated from Daphnia pulex, it induces morphological changes of phytoplankton Scenedesmus gutwinskii. It has a role as a Daphnia pulex metabolite and a kairomone. It is a conjugate base of a (3Z,6Z)-dodeca-3,6-dien-1-yl hydrogen sulfate.


The molecule <smiles>C1=CC(=C(C=C1CC(C(=O)O)N)[N+](=O)[O-])O</smiles> is a nitrotyrosine comprising tyrosine having a nitro group at the 3-position on the phenyl ring. It is a nitrotyrosine, a non-proteinogenic alpha-amino acid, a member of 2-nitrophenols and a C-nitro compound.


The molecule <smiles>O[C@H]1[C@@H](O)C(Cl)=C(Cl)C=C1Cl</smiles> <smiles>O[C@H]1[C@@H](O)C(Cl)=C(Cl)C=C1Cl</smiles> is (1S,2R)-3,4,6-trichlorocyclohexa-3,5-diene-1,2-diol. Its functional parent is cis-cyclohexa-3,5-diene-1,2-diol . It is also related to or classified as organochlorine compound  .


The molecule <smiles>CC1=CC=CC(C1(C(=O)[O-])O)O</smiles> is the conjugate base of 1,6-dihydroxy-2-methylcyclohexa-2,4-dienecarboxylic acid; major species at pH 7.3. It is a conjugate base of a 1,6-dihydroxy-2-methylcyclohexa-2,4-dienecarboxylic acid.