The molecule <smiles>CCC(=O)N(C1CCN(CC1)CCC2=CC=CS2)C3=CC=CC=C3</smiles> is an anilide resulting from the formal condensation of the aryl amino group of N-phenyl-1-[2-(2-thienyl)ethyl]piperidin-4-amine with propanoic acid. It has a role as an opioid analgesic. It is a member of piperidines, a member of thiophenes and an anilide.


The molecule <smiles>[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.CC(C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC[NH3+])NC1=O)[C@@H](C)O.CC(C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC[NH3+])NC1=O)[C@@H](C)O</smiles> <smiles>[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.CC(C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC[NH3+])NC1=O)[C@@H](C)O.CC(C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC[NH3+])NC1=O)[C@@H](C)O</smiles> is the sulfuric acid salt of colistin B. It is also related to or classified as peptide sulfate salt .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CCC3=CC=CC=C3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CCC3=CC=CC=C3</smiles> is 2-methoxy-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-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>CCC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)O)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CNC=N5)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)N</smiles> is a linear seventeen-membered polypeptide comprising the sequence Glu-Asn-Pro-Val-Val-His-Phe-Phe-Lys-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope. It has a role as an epitope.


The molecule <smiles>CN1CC[C@H]2CC[C@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> <smiles>CN1CC[C@H]2CC[C@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> is LSM-38341. 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)NC(=O)C3CCCCC3)[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)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[NH3+]C/C=C/C[C@@H](/C=C/C=C/C=C/C)O</smiles> <smiles>[NH3+]C/C=C/C[C@@H](/C=C/C=C/C=C/C)O</smiles> is an ammonium ion resulting from the protonation of the amino group of (2E,5S,6E,8E,10E)-1-aminododeca-2,6,8,10-tetraen-5-ol. The major species at pH 7.3. It is a conjugate acid of (2E,5S,6E,8E,10E)-1-aminododeca-2,6,8,10-tetraen-5-ol . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>COc1cc(cc(O)c1OC)-c1coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c(O)c2c1=O</smiles> <smiles>COc1cc(cc(O)c1OC)-c1coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c(O)c2c1=O</smiles> is A glycosyloxyisoflavone that is  irigenin substituted by a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has the role of plant metabolite . Its functional parent is irigenin . It is also related to or classified as 4'-methoxyisoflavones  . It is also related to or classified as 7-hydroxyisoflavones 7-O-beta-D-glucoside  . It is also related to or classified as hydroxyisoflavone , monosaccharide derivative .


The molecule <smiles>COC1=CC=C(C=C1)[C@@H]2CCC3=C(O2)C=C(C=C3)O</smiles> is a hydroxyflavan that is (2S)-flavan substituted by a hydroxy group at position 7 and a methoxy group at position 4'. It has a role as a plant metabolite. It is a hydroxyflavan and a methoxyflavan. It derives from a (2S)-flavan.


The molecule <smiles>[H]C(=O)[C@H](N)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> <smiles>[H]C(=O)[C@H](N)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> is aldehydo-D-glucosamine 6-phosphate. Its functional parent is aldehydo-D-glucosamine . It is also related to or classified as D-glucosamine 6-phosphate .


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)CC3=CC=CC=C3</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)CC3=CC=CC=C3</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-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>C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]</smiles> is a dinitrobenzene that is benzene disubstituted at positions 1 and 3 with nitro groups. It has a role as a neurotoxin.


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino heptasaccharide comprised of a backbone of beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosamine residues linked in sequence (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannosyl residue is also linked (1->2) a beta-D-xylosyl residue. It is also related to or classified as glucosamine oligosaccharide , amino heptasaccharide .


The molecule <smiles>C=1C=C(OCC[NH2+][C@H](CC2=CC=C(C(=C2)S(N)(=O)=O)OC)C)C(=CC1)OCC</smiles> <smiles>C=1C=C(OCC[NH2+][C@H](CC2=CC=C(C(=C2)S(N)(=O)=O)OC)C)C(=CC1)OCC</smiles> is A secondary ammonium ion resulting from the secondary amino group of ent-tamsulosin. The major species at pH 7.3. It is a conjugate acid of ent-tamsulosin . It is also related to or classified as secondary ammonium ion  .


The molecule <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](N)CCCCN)C(O)=O</smiles> <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](N)CCCCN)C(O)=O</smiles> is A linear tripeptide comprised of one L-lysine residue and two D-alanyl residues. It is also related to or classified as tripeptide  .


The molecule <smiles>C[C@H]1[C@@H](C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)O)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C</smiles> is a sesquiterpene alkaloid that is isolated from Euonymus Sieboldiana. It has a role as a plant metabolite. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid.


The molecule <smiles>C([C@@H]([C@@H](CO)O)O)C(=N)C(=O)O</smiles> is a hexonic acid derivative that is (4S,5R)-4,5,6-trihydroxyhexanoic acid substituted at position 2 by an imino group. It is a dehydroamino acid, a ketimine and a hexonic acid derivative. It is a tautomer of a (4S,5R)-4,5,6-trihydroxy-2-iminohexanoic acid zwitterion and a (2Z,4S,5R)-2-amino-4,5,6-trihydroxyhex-2-enoic acid.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a 1-(Z)-alk-1-enyl-sn-glycero-3-phosphocholine in which the alkenyl group is (1Z,9Z)-octadecadienyl. It has a role as a mouse metabolite and a human metabolite.


The molecule <smiles>C=1C=C(OCCN[C@@H](CC2=CC=C(C(=C2)S(N)(=O)=O)OC)C)C(=CC1)OCC</smiles> <smiles>C=1C=C(OCCN[C@@H](CC2=CC=C(C(=C2)S(N)(=O)=O)OC)C)C(=CC1)OCC</smiles> is A 5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide that has (R)-configuration. A specific alpha1 adrenoceptor antagonist used (generally as its hydrochloride salt, tamsulosin hydrochloride) in the treatment of prostatic hyperplasia, chronic prostatitis, urinary retention, and help with the passage of kidney stones. It has the role of antineoplastic agent . It has the role of alpha-adrenergic antagonist . It is also related to or classified as 5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide  .


The molecule <smiles>CC1=C2C=C[C@@]3(C(=CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C2=CC(=C1O)O)C</smiles> is a pentacyclic triterpenoid with formula C29H38O4, originally isolated from the root bark of Tripterygium wilfordii. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a member of catechols.


The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C=C\\[C@H](C/C=C\\CCCC(=O)O)O)O</smiles> is ab 8,15-DiHETE that is derived from (5Z,9E,11Z,13E)-icosatetraenoic acid and has (8S,15S)-stereochemistry. It has a role as a human xenobiotic metabolite and a mouse metabolite. It derives from an arachidonic acid. It is a conjugate acid of an 8(S),15(S)-DiHETE(1-).


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3CC3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3CC3</smiles> is N-[(4R,7R,8S)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.CC[C@@H](C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC[NH3+])NC1=O)[C@@H](C)O.CC[C@@H](C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC[NH3+])NC1=O)[C@@H](C)O</smiles> <smiles>[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.CC[C@@H](C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC[NH3+])NC1=O)[C@@H](C)O.CC[C@@H](C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC[NH3+])NC1=O)[C@@H](C)O</smiles> is the sulfuric acid salt of colistin A. It is also related to or classified as peptide sulfate salt .


The molecule <smiles>CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C(=C2)OC(=O)C)C(=O)C(=C(O3)C4=CC=C(C=C4)OC(=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C</smiles> is a kaempferol O-glucoside that is the decaacetate ester derivative of paeonoside. Isolated from the aerial parts of Delphinium staphisagria, it exhibits trypanocidal activity. It has a role as a metabolite, a trypanocidal drug and a plant metabolite. It is a beta-D-glucoside, an acetate ester and a kaempferol O-glucoside. It derives from a kaempferol-3-O-beta-D-glucopyranosyl-7-O-beta-D-glucopyranoside.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CC4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CC4</smiles> is N-[(4S,7R,8S)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC2=C(C=C1CC(CC=3C=CC4=C(C3)OCO4)\N=C\O)OCO2</smiles> <smiles>C1=CC2=C(C=C1CC(CC=3C=CC4=C(C3)OCO4)\N=C\O)OCO2</smiles> is N-[1,3-bis(1,3-benzodioxol-5-yl)propan-2-yl]formamide. It has the role of serotonergic drug . It is also related to or classified as organic molecular entity .


The molecule <smiles>C=1C=C(OCC[NH2+][C@@H](CC2=CC=C(C(=C2)S(N)(=O)=O)OC)C)C(=CC1)OCC</smiles> <smiles>C=1C=C(OCC[NH2+][C@@H](CC2=CC=C(C(=C2)S(N)(=O)=O)OC)C)C(=CC1)OCC</smiles> is A secondary ammonium ion resulting from the protonation of the secondary amino group of tamsulosin. The major species at pH 7.3. It is a conjugate acid of tamsulosin . It is also related to or classified as secondary ammonium ion  .


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


The molecule <smiles>CC1=CC(=C(C(=C1C(=O)C2=C(C(=CN=C2OC)Cl)C)OC)OC)OC</smiles> is an aromatic ketone that is metrafenone in which the 3-bromo-6-methoxy-2-methylphenyl group is replaced by a 5-chloro-2-methoxy-4-methylpyridin-3-yl group. It is a fungicide developed for the control of powdery mildew in cereals and grape vines. It has a role as an antifungal agrochemical. It is an aromatic ketone, an aromatic ether, a chloropyridine and an aryl phenyl ketone fungicide.


The molecule <smiles>CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl</smiles> is a monocarboxylic acid that is 2-phenoxypropanoic acid in which the hydrogen at the para position of the phenyl ring has been replaced by a [3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy group. It is a member of pyridines, an aromatic ether, a monocarboxylic acid, an organofluorine compound and an organochlorine compound.


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)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl</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)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl</smiles> is 1-[(3R,9R,10R)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C12=C(CCC(=C1)C)[C@@H](CC[C@]2([C@@H](CCC=C(C)C)C)[H])C</smiles> <smiles>C12=C(CCC(=C1)C)[C@@H](CC[C@]2([C@@H](CCC=C(C)C)C)[H])C</smiles> is A carbobicylic compound that is 1,2,3,4,5,6-hexahydronaphthalene which is carrying a (6S)-2-methylhept-2-en-6-yl group at position 1 and methyl groups at positions 4R and 7. It is also related to or classified as diterpene  . It is also related to or classified as carbobicyclic compound , olefinic compound .


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)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)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is N-[(3R,9R,10S)-12-[(2R)-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]-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(=O)[O-]</smiles> is a monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of methacrylic acid. It derives from an acrylate. It is a conjugate base of a methacrylic acid.


The molecule <smiles>S([C@@]12N(C(=O)[C@]3(SC)CC=4[C@H](N3C1=O)[C@@H](O)C=CC4)[C@@H]5[C@@H](OC(=O)C)C=CC=C5C2)C</smiles> <smiles>S([C@@]12N(C(=O)[C@]3(SC)CC=4[C@H](N3C1=O)[C@@H](O)C=CC4)[C@@H]5[C@@H](OC(=O)C)C=CC=C5C2)C</smiles> is Cladosporin A. 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\\C/C=C\\CCCCCCC(=O)O</smiles> is an icosadienoic acid in which the two double bonds have Z-geochemistry and are located at positions 8 and 11. It is a conjugate acid of an (8Z,11Z)-icosadienoate(1-).


The molecule <smiles>C1CC1C(=O)N2CC3(C2)[C@H]([C@H](N3S(=O)(=O)C4=CC=CC=C4)CO)C5=CC=CC=C5</smiles> <smiles>C1CC1C(=O)N2CC3(C2)[C@H]([C@H](N3S(=O)(=O)C4=CC=CC=C4)CO)C5=CC=CC=C5</smiles> is [(2S,3S)-1-(benzenesulfonyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-cyclopropylmethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[C@]12([C@@]3(CCC[C@]1(CC[C@@]4([C@]2([C@]([C@@](C3)(C)O)(CC[C@H]4C)[H])[H])[H])C)C)[H]</smiles> <smiles>[C@]12([C@@]3(CCC[C@]1(CC[C@@]4([C@]2([C@]([C@@](C3)(C)O)(CC[C@H]4C)[H])[H])[H])C)C)[H]</smiles> is A tetracyclic diterpenoid, isolated from Streptomyces avermitilis host carrying the sclav_p0765 gene. It is also related to or classified as tertiary alcohol  . It is also related to or classified as carbopolycyclic compound , tetracyclic diterpenoid .


The molecule <smiles>CCCCC/C=C/C=C/C=C/C(=C/1\\C(=O)C(NC1=O)CO)/O</smiles> is a member of the class of pyrrolidin-2-ones with formula C17H23NO4, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite and a marine metabolite. It is a member of pyrrolidin-2-ones, an enol and a primary alcohol.


The molecule <smiles>CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)OC[C@@H]1C)C)OC)C</smiles> is N-[(4S,7S,8R)-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]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)/C=C\\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/C=C/4\\C(=C(C(=O)N4)C=C)C</smiles> is a linear tetrapyrrole, product of heme degradation. An isomer of bilirubin. It has a role as a metabolite. It is a member of biladienes and a dicarboxylic acid.


The molecule <smiles>CCCCCCCCCCCC/C=C/CC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COP(=O)(O)OCC(CO)O</smiles> is a phosphatidylglycerol (18:2/16:1) in which the 1- and 2-acyl groups are specified as linoleoyl and (3E)-hexadecenoyl respectively. It has a role as a Brassica napus metabolite. It is a phosphatidylglycerol (18:2/16:1) and a L-alpha-phosphatidylglycerol.


The molecule <smiles>CC(C)[C@@]12CC[C@]3([C@@]1(O2)CC[C@@]4([C@@H]3CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CCC(=O)C6(C)C)C)C)C)C</smiles> is a hopanoid that is hopan-3-one substituted by an epoxy group across positions 17 and 21. It has been isolated from the bark of Cupania cinerea. It has a role as a plant metabolite. It is a hopanoid, a cyclic terpene ketone and an epoxide.


The molecule <smiles>CC1CC[C@H](CC1(C)OO)C(C)=C</smiles> <smiles>CC1CC[C@H](CC1(C)OO)C(C)=C</smiles> is A peroxol (hydroperoxide) obtained from (-)-carvone via sequential methylenation and hydroperoxidation. It has the role of allergen . It has the role of hapten . Its functional parent is (-)-carvone . It is also related to or classified as peroxol  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O</smiles> is A glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has the role of antigen . It is also related to or classified as glycopeptidolipid .


The molecule <smiles>CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN)C(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(=O)N)CC4=CNC5=CC=CC=C54)CC6=CNC7=CC=CC=C76)CC8=CC=CC=C8</smiles> is a homodetic cyclic decapeptide consisting of D-Phe, L-Pro, L-Trp, D-Trp, L-Asn, L-Gln, L-Tyr, L-Val, L-Orn, and L-Leu residues coupled in sequence and cyclised head-to-tail. It has a role as an antibacterial agent, a metabolite and a bacterial metabolite. It is a homodetic cyclic peptide, a macrocycle and a peptide antibiotic.


The molecule <smiles>C(\CC/C=C(/CCC=C(C)C)\C)(=C/CC/C(=C/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C</smiles> <smiles>C(\CC/C=C(/CCC=C(C)C)\C)(=C/CC/C(=C/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C</smiles> is an acyclic carotene that is lycopene in which the double bonds at positions C-7, C-11, C-15, C-7', C-11' and C-15' have been reduced to single bonds. It is also related to or classified as acyclic carotene .


The molecule <smiles>CC(CCO)(CC(=O)O)O</smiles> is a dihydroxy monocarboxylic acid comprising valeric acid having two hydroxy groups at the 3- and 5-positions together with a methyl group at the 3-position. It has a role as a metabolite. It derives from a valeric acid. It is a conjugate acid of a mevalonate.


The molecule <smiles>OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is A linear hexasaccharide consisting of D-mannosyl residues connected by two beta- and three alpha-1,2-linkages, obtained from Candida albicans cell-wall D-mannan. It is also related to or classified as hexasaccharide .


The molecule <smiles>COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O</smiles> is an organic heterotetracyclic compound that has a furonaphthodioxole skeleton bearing 3,4,5-trimethoxyphenyl and hydroxy substituents. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor, an insulin-like growth factor receptor 1 antagonist and a plant metabolite. It is a lignan, a furonaphthodioxole and an organic heterotetracyclic compound.


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)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)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 4,4,4-trifluoro-N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-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@]12(C(=CCC[C@@H]1C)CC[C@H](C2)C(=C)C)C</smiles> <smiles>[C@]12(C(=CCC[C@@H]1C)CC[C@H](C2)C(=C)C)C</smiles> is (-)-5-epi-eremophilene.  It is also related to or classified as sesquiterpene  . It is also related to or classified as octahydronaphthalenes , carbobicyclic compound .


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)CC3=CC=C(C=C3)C4=CC=CC=N4)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)CC3=CC=C(C=C3)C4=CC=CC=N4)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[[4-(2-pyridinyl)phenyl]methyl]-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>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[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)NS(=O)(=O)C3=CN(C=N3)C)[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]-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>CCCCCCCCCCCCCCCCCCCCO</smiles> is a fatty alcohol consisting of a hydroxy function at C-1 of an unbranched saturated chain of 20 carbon atoms. It is a long-chain primary fatty alcohol and a fatty alcohol 20:0.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is N-[(4R,7S,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxybenzamide. 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](C(=O)N[C@H]1CC2=CC=C(O)C=C2)CC=3C4=C(C=CC=C4)NC3</smiles> <smiles>O=C1N[C@H](C(=O)N[C@H]1CC2=CC=C(O)C=C2)CC=3C4=C(C=CC=C4)NC3</smiles> is Cyclo-(L-Trp-L-Tyr), (C) Cyclo-(L-Trp-L-Ile), (D) Cyclo-(L-Trp-L-Leu). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 26 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.


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)CC3=CC=NC=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)CC3=CC=NC=C3</smiles> is 1-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[C@@]12([C@@](CCC[C@@H]1C)(CC[C@H](C2)C(O)(C)C)C)O</smiles> <smiles>[C@@]12([C@@](CCC[C@@H]1C)(CC[C@H](C2)C(O)(C)C)C)O</smiles> is A carbobicyclic compound that is decahydronaphthalene substituted at positions 2, 4a, 8 and 8a by 2-hydroxypropan-2-yl, methyl, methyl and hydroxy groups, respectively. The (3R,4aS,5S,8aS) stereoisomer. It has the role of plant metabolite . It has the role of bacterial metabolite . It is also related to or classified as diol  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as carbobicyclic compound , eudesmane sesquiterpenoid .


The molecule <smiles>CN(C)C(OC)OC</smiles> is an acetal obtained by formal condensation of N,N-dimethylformamide with methanol. N,N-dimethylformamide dimethyl acetal is a derivatisation agent used in gas-chromatography applications It has a role as a chromatographic reagent. It is an acetal and a tertiary amino compound. It derives from a N,N-dimethylformamide.


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


The molecule <smiles>CCCCCCCCCCCCCCCC=C</smiles> is an unbranched seventeen-carbon alkene with one double bond between C-1 and C-2. It is produced by the Carrion beetles. It has a role as an animal metabolite and a pheromone.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C</smiles> is N-[(4R,7R,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-fluorobenzamide. 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@@H]3[C@]5(OC([C@]67O[C@@H]([C@H]2OC(=O)/C(=C/C)/CO)[C@@]4([C@@]7(C(=O)O[C@@H]6C)[C@@]5(O)C=O)C)=O)C)C=C1)(C)C</smiles> <smiles>O=C1OC([C@@]2(C(=C)[C@@]34O[C@@H]3[C@]5(OC([C@]67O[C@@H]([C@H]2OC(=O)/C(=C/C)/CO)[C@@]4([C@@]7(C(=O)O[C@@H]6C)[C@@]5(O)C=O)C)=O)C)C=C1)(C)C</smiles> is Talaromytin. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


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)CCC(F)(F)F</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)CCC(F)(F)F</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-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>CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C)F)C(=O)O</smiles> is a quinolone that is 4-oxo-1,4-dihydroquinoline which is substituted at positions 1, 3, 6 and 7 by ethyl, carboxy, fluorine, and 4-methylpiperazin-1-yl groups, respectively. It has a role as an antiinfective agent, a DNA synthesis inhibitor and an antibacterial drug. It is a quinolone, a N-arylpiperazine, a N-alkylpiperazine, a quinolone antibiotic, a fluoroquinolone antibiotic and a monocarboxylic acid.


The molecule <smiles>CC(C)NC(=O)N1C[C@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC</smiles> <smiles>CC(C)NC(=O)N1C[C@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC</smiles> is (6R,7R,8S)-8-(hydroxymethyl)-7-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-oxo-N-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(O)=O</smiles> <smiles>CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(O)=O</smiles> is A dipeptide formed from L-leucine and L-proline residues. It has the role of metabolite . Its functional parent is L-leucine . Its functional parent is L-proline . It is also related to or classified as dipeptide  .


The molecule <smiles>C=1C=CC2=C(C1)C=3CC=[N+]4[C@](C3N2)(C[C@]5([C@@]([C@@H](OC=C5C(OC)=O)C)(C4)[H])[H])[H]</smiles> <smiles>C=1C=CC2=C(C1)C=3CC=[N+]4[C@](C3N2)(C[C@]5([C@@]([C@@H](OC=C5C(OC)=O)C)(C4)[H])[H])[H]</smiles> is major species at pH 7.3. It is also related to or classified as carboxylic ester  . It is also related to or classified as iminium betaine , quinolizines , indole alkaloid .


The molecule <smiles>CCN1C(=O)CC(SC[C@H](NC(C)=O)C(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)C1=O</smiles> <smiles>CCN1C(=O)CC(SC[C@H](NC(C)=O)C(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)C1=O</smiles> is A mycothiol conjugate arising from formal addition of the side-chain sulfur atom of the cysteine residue of mycothiol across the C=C double bond of N-ethylmaleimide. Its functional parent is N-ethylsuccinimide . It is also related to or classified as mycothiol S-conjugate  .


The molecule <smiles>CC/C(=C\\CC/C(=C/C(=O)OC)/C)/CC[C@@H]1[C@](O1)(C)CC</smiles> is a member of the juvenile hormone family of compounds that is the methyl ester of methyl (2E,6E,10R,11S)-10,11-epoxy-7-ethyl-3,11-dimethyl-2,6-tridecanoic acid. It is an enoate ester, an epoxide, a fatty acid methyl ester and a juvenile hormone.


The molecule <smiles>C1CN(C1)C2=NC(=NC3=C2N=CN3[C@@H]4C[C@@H](C=C4)CO)N</smiles> is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by an azetidin-1-yl group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has a role as an antiviral agent. It derives from an abacavir.


The molecule <smiles>O=C/1O[C@](C(=O)OCCCC)(CC2=CC=CC=C2)O\C1=C\C3=CC=CC=C3</smiles> <smiles>O=C/1O[C@](C(=O)OCCCC)(CC2=CC=CC=C2)O\C1=C\C3=CC=CC=C3</smiles> is Phenguignardic acid butyl ester. It is also related to or classified as fatty acid ester  .


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


The molecule <smiles>CCCCCC1OC1C\C=C/CCCCCCCC(O)=O</smiles> <smiles>CCCCCC1OC1C\C=C/CCCCCCCC(O)=O</smiles> is A monounsaturated epoxy fatty acid composed of cis-9-octadecenoic acid having a 12,13-epoxy group. It has the role of plant metabolite . Its functional parent is octadec-9-enoic acid . It is a conjugate acid of vernolate .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as epoxyoctadecenoic acid , monounsaturated fatty acid , epoxy fatty acid .


The molecule <smiles>C=1C=CC2=C(C1)C=3CC=[N+]4[C@](C3N2)(C[C@]5([C@]([C@@H](OC=C5C(OC)=O)C)(C4)[H])[H])[H]</smiles> <smiles>C=1C=CC2=C(C1)C=3CC=[N+]4[C@](C3N2)(C[C@]5([C@]([C@@H](OC=C5C(OC)=O)C)(C4)[H])[H])[H]</smiles> is major species at pH 7.3. It is also related to or classified as methyl ester  . It is also related to or classified as beta-carbolines .


The molecule <smiles>C[C@@H]1C(=O)CC[C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of dTDP-4-dehydro-2,3,6-trideoxy-alpha-D-glucose; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a dTDP-4-dehydro-2,3,6-trideoxy-alpha-D-glucose.


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


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC(=CC=C3)F</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC(=CC=C3)F</smiles> is N-[(4R,7S,8R)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-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=C2C(=C1)C=CC(=[NH+]2)/C=C/C3=CC=CC=C3O</smiles> is an organic cation resulting from the protonation of the nitrogen of quininib. The major species below pH 4. It is a conjugate acid of a quininib.


The molecule <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)OC[C@@H]1C)C)OC)C</smiles> is N-[(4S,7R,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]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC[C@@](O)(CC([O-])=O)C([O-])=O</smiles> <smiles>CC[C@@](O)(CC([O-])=O)C([O-])=O</smiles> is dicarboxylate anion of (R)-2-ethylmalic acid. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@@H]([C@H](O3)O)O)O)O)O)O)O)CO)O)O</smiles> is an amino trisaccharide consisting of a 2-acetamido-2-deoxy-beta-D-glucopyranose residue and two alpha-D-mannopyranose residues joined in sequence by (1->6) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->6)-alpha-D-Manp and an alpha-D-Manp-(1->6)-alpha-D-Manp.


The molecule <smiles>CC1=CC=C(C=C1)C(=O)NC[C@H](C(C)C)NC(=O)OCC(F)(F)F</smiles> is a carbamate ester that is the 2,2,2-trifluoroethyl ester of [(2S)-3-methyl-1-(4-methylbenzamido)butan-2-yl]carbamic acid. It is a novel systemic fungicide used for controlling rice blast. It has a role as an antifungal agrochemical. It is a member of benzamides, a carbamate ester, an organofluorine compound and a carbamate fungicide.


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino tetrasaccharide consisting of two sialyl, one galactose and one glucose residue (at the reducing end) connected by sequential alpha-(2->8)-, alpha-(2->3)- and beta-(1->4)-linkages. The oligosaccharide of ganglioside GD3. It is also related to or classified as acetamides , dicarboxylic acid , amino tetrasaccharide .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[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[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialotriaosylceramide consisting of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/21:0). It has a role as a mouse metabolite. It derives from a henicosanoic acid.


The molecule <smiles>O1[C@@H](O[C@H]([C@@H](NC(=O)C)CO)[C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> <smiles>O1[C@@H](O[C@H]([C@@H](NC(=O)C)CO)[C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> is an amino disaccharide that is the 3-O-beta-D-galactopyranoside of 2-acetamido-2-deoxy-D-glucitol.   It is also related to or classified as beta-D-galactoside  . It is also related to or classified as acetamides , amino disaccharide .


The molecule <smiles>S([C@]1(NC(=O)[C@]2(SC)CC=3[C@H](N2C1=O)[C@@H](O)C=COC3)CC4=C(O)C=CC=C4)C</smiles> <smiles>S([C@]1(NC(=O)[C@]2(SC)CC=3[C@H](N2C1=O)[C@@H](O)C=COC3)CC4=C(O)C=CC=C4)C</smiles> is Emestrin M. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>COS(O)(=O)=O</smiles> <smiles>COS(O)(=O)=O</smiles> is an alkyl sulfate that is the monomethyl ester of sulfuric acid. It is a conjugate acid of methyl sulfate(1-) . It is also related to or classified as alkyl sulfate , one-carbon compound .


The molecule <smiles>C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[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)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 gypsogenic acid. It derives from a hydride of an oleanane.


The molecule <smiles>C1CCC(C1)CN2[C@@H]([C@H]([C@H]2CO)C3=CC=CC=C3)CNC(=O)C4=CC=NC=C4</smiles> <smiles>C1CCC(C1)CN2[C@@H]([C@H]([C@H]2CO)C3=CC=CC=C3)CNC(=O)C4=CC=NC=C4</smiles> is N-[[(2S,3R,4S)-1-(cyclopentylmethyl)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-4-pyridinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O[C@@H]4[C@H](O[C@H](O[C@H]5[C@@H]([C@H]([C@@H](C[C@@H]5[NH3+])NC(=O)[C@H](CC[NH3+])O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)[NH3+])O)O)[C@@H]([C@H]4O)O)C[NH3+])[O-])[C@@H](O)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O[C@@H]4[C@H](O[C@H](O[C@H]5[C@@H]([C@H]([C@@H](C[C@@H]5[NH3+])NC(=O)[C@H](CC[NH3+])O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)[NH3+])O)O)[C@@H]([C@H]4O)O)C[NH3+])[O-])[C@@H](O)[C@H]3O</smiles> is 4'-adenylylamikacin(3+). Its functional parent is amikacin(4+) . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CC(=O)NC1C(O)C(O)C(CO)OC1OP(O)(O)=O</smiles> <smiles>CC(=O)NC1C(O)C(O)C(CO)OC1OP(O)(O)=O</smiles> is A hexosamine phosphate having the phospho group at the 1-position. It is a conjugate acid of N-acetyl-D-hexosamine 1-phosphate(2-) . It is also related to or classified as hexosamine phosphate .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCC/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 a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,23Z,26Z,29Z,32Z,35Z)-octatriacontahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,23Z,26Z,29Z,32Z,35Z)-octatriacontahexaenoyl-CoA.


The molecule <smiles>C([C@H]([C@H](COP(=O)([O-])[O-])O)O)O</smiles> is an organophosphate oxoanion resulting from the deprotonation of the phosphate OH groups of D-erythritol 1-phosphate; major species at pH 7.3. It is a conjugate base of a D-erythritol 1-phosphate.


The molecule <smiles>[H][C@@]12CCCC(C)(C)C1=CC[C@H](C)[C@@]2(C)CCC(C)(O)C=C</smiles> <smiles>[H][C@@]12CCCC(C)(C)C1=CC[C@H](C)[C@@]2(C)CCC(C)(O)C=C</smiles> is A bicyclic halimane-type diterpenoid produced by the pathogen Mycobacterium tuberculosis as a defense against macrophage attack. The structure was revised in 2010, having been initially thought to be tricyclic. The compound was originally named nosyberkol after it was first isolated in 2004 from a sponge, Raspailia sp., collected from the Nosy Be island of Madagascar. It has the role of metabolite . It is also related to or classified as tertiary alcohol  . It is also related to or classified as carbobicyclic compound , halimane diterpenoid .


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)C(=O)COC)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)C(=O)COC)C</smiles> is N-[(4S,7R,8R)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CN2C=NC3=C(C2=N1)NC=N3</smiles> is an imidazo[2,1-i]purine. It has a role as a mutagen. It derives from an adenine. It is a tautomer of a 3H-imidazo[2,1-i]purine.


The molecule <smiles>O=C1OC(C2=CC=C(NC(=O)C)C=C2)=CC(=C1C)O</smiles> <smiles>O=C1OC(C2=CC=C(NC(=O)C)C=C2)=CC(=C1C)O</smiles> is Albidopyrone. It is also related to or classified as anilide  . It is also related to or classified as acetamides .


The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)OCO4)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)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(4R,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]-1,3-benzodioxole-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[C@]12([C@@H](OC=C([C@]1(CC=3[N+](C2)=CC=C4C5=CC=CC=C5[N-]C34)[H])C(=O)OC)C)[H]</smiles> <smiles>[C@]12([C@@H](OC=C([C@]1(CC=3[N+](C2)=CC=C4C5=CC=CC=C5[N-]C34)[H])C(=O)OC)C)[H]</smiles> is an indole alkaloid that is 18-oxayohimban dehydrogenated at positions 3, 4, 5, 6, 16 and 17 and substituted by a methyl group at the 19alpha position and by a methoxycarbonyl group at position 16. It is also related to or classified as carboxylic ester  .    It is also related to or classified as zwitterion  . It is also related to or classified as iminium betaine , quinolizines , indole alkaloid .


The molecule <smiles>CSCCC/C(=N\\O)/SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the amino group of any (E)-1-(glutathione-S-yl)-omega-(methylthio)alkylhydroximate; major species at pH 7.3.


The molecule <smiles>C1=CC=C2C(=C1)C3=C4C(=CC=C(C4=NN3)S(=O)(=O)O)C2=O</smiles> is an arenesulfonic acid that is 1,6-dihydrodibenzo[cd,g]indazole-3-sulfonic acid substituted by an oxo group at position 6. It has a role as a metabolite. It is an organic heterotetracyclic compound, an organonitrogen heterocyclic compound, an arenesulfonic acid and a cyclic ketone.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of all-cis-docosa-7,10,13,16-tetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, a long-chain fatty acid anion, a docosatetraenoate and a (7Z,10Z,13Z,16Z)-docosatetraenoyl derivative. It is a conjugate base of an all-cis-docosa-7,10,13,16-tetraenoic acid.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)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=CN(C=N3)C)[C@@H](C)CO)C)CN(C)C</smiles> is 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]-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>C=1C=CC2=C(C1)C=3C=C[N+]4=C(C3N2)C[C@]5([C@@]([C@@H](OC=C5C(OC)=O)C)(C4)[H])[H]</smiles> <smiles>C=1C=CC2=C(C1)C=3C=C[N+]4=C(C3N2)C[C@]5([C@@]([C@@H](OC=C5C(OC)=O)C)(C4)[H])[H]</smiles> is an organic cation that is the conjugate acid of serpentine. It is the major species at pH 7.3. It is a conjugate acid of serpentine . It is also related to or classified as organic cation .


The molecule <smiles>C1=C(C=C(C(=C1O)O)O)/C=C\\2/C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> is a beta-D-glucoside in which a beta-D-glucopyranosyl residue is attached at position 6 of bracteatin via a glycosidic linkage. It derives from a bracteatin.


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC=O</smiles> is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and formyl respectively. It has a role as a mouse metabolite.


The molecule <smiles>[O-]C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c([O-])c(I)c2oc2c(I)c(=O)c(I)cc12</smiles> <smiles>[O-]C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c([O-])c(I)c2oc2c(I)c(=O)c(I)cc12</smiles> is the anionic form of a fluorescent dye derived from a polyhalogenated fluorescin. It has the role of fluorochrome . Its functional parent is fluorescin . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as xanthene dye .


The molecule <smiles>C=1C=CC2=C(C1)C=3C=C[N+]4=C(C3[N-]2)C[C@]5([C@]([C@@H](OC=C5C(OC)=O)C)(C4)[H])[H]</smiles> <smiles>C=1C=CC2=C(C1)C=3C=C[N+]4=C(C3[N-]2)C[C@]5([C@]([C@@H](OC=C5C(OC)=O)C)(C4)[H])[H]</smiles> is an indole alkaloid with formula C21H20N2O3, isolated from several Rauvolfia species and exhibits antipsychotic activity. It has the role of antipsychotic agent . It is also related to or classified as methyl ester  . It is also related to or classified as zwitterion  . It is also related to or classified as organic heteropentacyclic compound , indole alkaloid .


The molecule <smiles>C1=CC(=CC=C1C(=O)[O-])[N+](=O)[O-]</smiles> is a member of the class of benzoates resulting from the deprotonation of the carboxy group of 4-nitrobenzoic acid. It derives from a benzoate. It is a conjugate base of a 4-nitrobenzoic acid.


The molecule <smiles>CC(C)C1CCC(C)(CC1)OO</smiles> <smiles>CC(C)C1CCC(C)(CC1)OO</smiles> is A peroxol (hydroperoxide) that is the 1-hydroperoxy derivative of p-menthane. It has the role of allergen . It has the role of hapten . It is also related to or classified as peroxol  .


The molecule <smiles>C([C@H]([C@@H]([C@H](C(=O)O)O)O)O)OP(=O)(O)O</smiles> is an aldonic acid phosphate that is D-xylonic acid carrying a single phosphate group at the 5-position. It is a xylonic acid derivative and an aldonic acid phosphate. It derives from a D-xylonic acid. It is a conjugate acid of a 5-phospho-D-xylonate (3-).


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)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)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-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(CO)N(CCO)C(CO)(CO)CO</smiles> is a buffer substance useful for calibration of glass electrodes and for the preparation of the biochemical and biological buffer solutions; pKa = 6.46 at 25 ℃. It has a role as a buffer. It derives from a member of tris.


The molecule <smiles>[H]S[S-]</smiles> <smiles>[H]S[S-]</smiles> is disulfanide. It is a conjugate acid of disulfide(2-) . It is also related to or classified as sulfur hydride .


The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A 1-O-D-glucopyranosyl-D-mannitol that has alpha configuration at the anomeric centre. It is also related to or classified as 1-O-D-glucopyranosyl-D-mannitol  . It is also related to or classified as (2xi)-6-O-alpha-D-glucopyranosyl-D-arabino-hexitol  .


The molecule <smiles>C=1C=CC2=C(C1)C=3C=C[N+]4=C(C3N2)C[C@]5([C@]([C@@H](OC=C5C(OC)=O)C)(C4)[H])[H]</smiles> <smiles>C=1C=CC2=C(C1)C=3C=C[N+]4=C(C3N2)C[C@]5([C@]([C@@H](OC=C5C(OC)=O)C)(C4)[H])[H]</smiles> is an organic cation resulting from the protonation of the carbonilide moiety of alstonine. The major microspecies at pH 7.3. It is a conjugate acid of alstonine . It is also related to or classified as organic cation .


The molecule <smiles>CC(C1=CC(=C(C=C1)OC)OC)O</smiles> is a member of the class of benzyl alcohols that is 1-phenylethan-1-ol substituted by methoxy groups at positions 3 and 4 respectively. It is a dimethoxybenzene and a member of benzyl alcohols.


The molecule <smiles>CCC(C)CCC1(C)C(C)CCC2C1CCCC2(C)C</smiles> <smiles>CCC(C)CCC1(C)C(C)CCC2C1CCCC2(C)C</smiles> is A diterpene that consists of decalin bearing four methyl substituents at positions 1, 2, 5 and 5 as well as a 3-methylpentyl substituent at position 1. It is also related to or classified as diterpene  . It is also related to or classified as terpenoid fundamental parent .


The molecule <smiles>C1=CC(=CC(=C1O[C@H]2CCNC2)C3=CC(=C(C=C3)F)F)C(=O)NC4=CC=C(C(=C4)C5=CC=C(C=C5)F)O[C@H]6CCNC6</smiles> <smiles>C1=CC(=CC(=C1O[C@H]2CCNC2)C3=CC(=C(C=C3)F)F)C(=O)NC4=CC=C(C(=C4)C5=CC=C(C=C5)F)O[C@H]6CCNC6</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of 3',4'-difluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-carboxylic acid with the primary amino group of 4'-fluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-amine. It is an beta-catenin/BCL9 protein-protein interaction inhibitor. It has the role of antineoplastic agent . It has the role of Wnt signalling inhibitor . It is also related to or classified as secondary carboxamide  .   It is also related to or classified as difluorobenzene  .  It is also related to or classified as monofluorobenzenes  . It is also related to or classified as aromatic ether , pyrrolidines , diether .


The molecule <smiles>CCC(C)C1OCCO1</smiles> is a member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by a sec-butyl group. It is a dioxolane and a cyclic acetal. It derives from a hydride of a 1,3-dioxolane.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)O)O)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O</smiles> is an amino trisaccharide consisting of an N-acetyl-D-glucosamine flanked by two D-galactose residues in a linear sequence with (1->4) and (1->4) linkages. It is an amino trisaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C1(C[C@@](CC(=C1O)O)(CO)O)=O</smiles> <smiles>C1(C[C@@](CC(=C1O)O)(CO)O)=O</smiles> is A member of the class of cyclohexenones that is 5-(hydroxymethyl)cyclohex-2-en-1-one carrying three additional hydroxy substituents at positions 2, 3 and 5. It is a conjugate acid of (S)-demethyl-4-deoxygadusol(1-) .   It is also related to or classified as enone  . It is also related to or classified as tetrol , cyclohexenones .


The molecule <smiles>[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@H](O)C2</smiles> <smiles>[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@H](O)C2</smiles> is A 3beta-sterol having a 5alpha-ergostane skeleton with a methylidene group at C-24 and double bonds at the C-8 and C-24(28) positions. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as 3beta-sterol  .


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)CO</smiles> is a nucleoside analogue obtained by formal dehydration across positions 2 and 3 of thymidine. An inhibitor of HIV-1 reverse transcriptase It has a role as an antimetabolite, an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor and an antiviral agent. It is an organic molecular entity, a nucleoside analogue and a dihydrofuran. It derives from a thymine.


The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2[O-])O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a phenolate anion obtained by deprotonation of one of the two ortho-hydroxy groups of 2',4,4',6'-tetrahydroxychalcone 4'-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 2',4,4',6'-tetrahydroxychalcone 4'-O-beta-D-glucoside.


The molecule <smiles>[C@]12([C@@](C=C(C(C(C=C(C)C(CC=C(CC1)C)O)O)O)C)(C2(C)C)[H])[H]</smiles> <smiles>[C@]12([C@@](C=C(C(C(C=C(C)C(CC=C(CC1)C)O)O)O)C)(C2(C)C)[H])[H]</smiles> is this is the intermediary compound between compound 11 and compound 5 in the reference. It is also related to or classified as (-)-casbene  .


The molecule <smiles>COc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)c(O)c1</smiles> <smiles>COc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)c(O)c1</smiles> is A tetrahydroxyflavone having the 4-hydroxy groups located at the 3'- 4'- 5- and 7-positions as well as a methoxy group at the 2-position. It has the role of metabolite . It has the role of antimicrobial agent . Its functional parent is quercetin . It is a conjugate acid of 3',4',5-trihydroxy-3-methoxyflavon-7-olate . It is also related to or classified as monomethoxyflavone  . It is also related to or classified as tetrahydroxyflavone  .


The molecule <smiles>[O-][N+](=O)c1ccccc1</smiles> <smiles>[O-][N+](=O)c1ccccc1</smiles> is A nitroarene consisting of benzene carrying a single nitro substituent. An industrial chemical used widely in the production of aniline. It is also related to or classified as nitrobenzenes , nitroarene .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CN</smiles> is an aralkylamino compound that is indole substituted at position 3 by an aminomethyl group. It has a role as a metabolite. It is an aminoalkylindole and an aralkylamino compound. It is a conjugate base of an indol-3-ylmethylamine(1+).


The molecule <smiles>O.O.O.O.CN1C(=O)C[C@H](NC1=O)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N1CCC[C@H]1C(N)=O</smiles> <smiles>O.O.O.O.CN1C(=O)C[C@H](NC1=O)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N1CCC[C@H]1C(N)=O</smiles> is A hydrate that is the tetrahydrate form of taltirelin. It activates neuronal cells by promoting the release and turnover of neurotransmitters (acetylcholine, dopamine) and its nerve growth factor-like action. The drug is approved in Japan and used to treat ataxia (daily activities such as gait, eating, and conversation) in patients suffering from spinocerebellar degeneration. It has the role of central nervous system drug . It is also related to or classified as hydrate .


The molecule <smiles>CCOC(=O)N1CCN(CC1)C(=O)CN(C)S(=O)(=O)C2=CC=C(C=C2)Cl</smiles> is a sulfonamide in which the nitrogen carries methyl and 2-[4-(ethoxycarbonyl)piperazin-1-yl]-2-oxoethyl substituents and the sulfonyl a 4-chlorophenyl group. It is a sulfonamide and a carbamate ester.


The molecule <smiles>[C@]12([C@@](C=C(C(CC=C(C)C(CC=C(CC1)C)O)O)C)(C2(C)C)[H])[H]</smiles> <smiles>[C@]12([C@@](C=C(C(CC=C(C)C(CC=C(CC1)C)O)O)C)(C2(C)C)[H])[H]</smiles> is this is compound 11 in the reference. It is also related to or classified as (-)-casbene  .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a lysophosphatidylcholine 18:2 in which the acyl group at position 1 is (9Z,12Z)-octadecadienoyl. It has a role as a mouse metabolite. It is a lysophosphatidylcholine(18:2/0:0) and a linoleoyl-sn-glycero-3-phosphocholine. It derives from a linoleic acid.


The molecule <smiles>C[C@@H]1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C5C(=C(C=C4)O)C(=C6C(=O)C[C@H]([C@H]([C@]6(O5)COC(=O)C)OC(=O)C)C)O)O[C@@]2([C@@H]1OC(=O)C)COC(=O)C)O</smiles> is a member of the class of xanthones that is a dimer isolated from Phomopsis. It exhibits cytotoxic, antimalarial and antitubercular activities. It has a role as a metabolite, an antimalarial, an antineoplastic agent and an antitubercular agent. It is an acetate ester, a biaryl, a member of phenols and a member of xanthones.


The molecule <smiles>C[C@@H]1CN([C@@H](CN1C(=O)/C=C/C2=CC=CC=C2)C)C</smiles> is an enamide obtained by formal condensation of the carboxy group of trans-cinnamic acid with the secondary amino group of (2R,5R)-1,2,5-trimethylpiperazine. It has a role as an Aspergillus metabolite. It is a N-acylpiperazine, a N-alkylpiperazine, an alkaloid, an enamide and a tertiary carboxamide. It derives from a trans-cinnamic acid.


The molecule <smiles>O1[C@H]([C@@H](O)[C@@H](O)[C@H]1O)[C@H](O)CO</smiles> <smiles>O1[C@H]([C@@H](O)[C@@H](O)[C@H]1O)[C@H](O)CO</smiles> is A D-gulofuranose that has alpha- configuration at the anomeric centre. It is also related to or classified as D-gulofuranose  .


The molecule <smiles>COC1=C(C=CC(=C1)[C@@H]2[C@H]([C@@H](CO2)[C@@H](C3=CC(=C(C=C3)O)OC)O)CO)O</smiles> is a lignan that consists of tetrahydrofuran ring substituted by a 4-hydroxy-3-methoxyphenyl group at position 5, a hydroxyphenyl group at position 4 and a hydroxy(4-hydroxy-3-methoxyphenyl)methyl group at position 3. It has been isolated from Taxus yunnanensis. It has a role as a plant metabolite. It is a lignan, a polyphenol, a tetrol, an oxolane and a member of guaiacols.


The molecule <smiles>C(CO)C(C(=O)O)(O)O</smiles> is a hydroxybutyric acid that is butyric acid substituted by hydroxy groups at positions 2, 2 and 4. It has a role as a metabolite. It is a triol and a hydroxybutyric acid. It derives from a butyric acid.


The molecule <smiles>OC[C@]1(O)CC([O-])=C(O)C(=O)C1</smiles> <smiles>OC[C@]1(O)CC([O-])=C(O)C(=O)C1</smiles> is an organic anion obtained by deprotonation of one of the hydroxy groups of (S)-demethyl-4-deoxygadusol. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as organic anion .


The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OC1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a polyprenyl glycosyl phosphate having dolichyl as the polyprenyl component and D-mannose as the glycosyl component. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a dolichol phosphate and a polyprenyl glycosyl phosphate. It is a conjugate acid of a dolichyl D-mannosyl phosphate(1-).


The molecule <smiles>C1CCC(CC1)C(CCN2CCCC2)(C3=CC=CC=C3)O</smiles> is a tertiary alcohol that consists of propan-1-ol substituted by a cyclohexyl and a phenyl group at position 1 and a pyrrolidin-1-yl group at position 3. It has a role as a muscarinic antagonist, an antiparkinson drug and an antidyskinesia agent. It is a tertiary alcohol and a member of pyrrolidines.


The molecule <smiles>O\C(=C/C=C/C([O-])=O)C([O-])=O</smiles> <smiles>O\C(=C/C=C/C([O-])=O)C([O-])=O</smiles> is A hexadienedioate compound having a 2-hydroxy substituent. Its functional parent is muconate . It is also related to or classified as hexadienedioate .


The molecule <smiles>C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O</smiles> is a gluconic acid having D-configuration. It has a role as a chelator and a Penicillium metabolite. It is a conjugate acid of a D-gluconate. It is an enantiomer of a L-gluconic acid.


The molecule <smiles>CC(CC(=O)O)CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acyl-L-carnitine that is L-carnitine having a 3-methylglutaryl group as the acyl substituent It is an O-3-methylglutarylcarnitine and an O-acyl-L-carnitine.


The molecule <smiles>[H][C@]12C\C=C(C)\[C@@H](O)CC\C(C)=C\CC\C(C)=C\C[C@]1(C)CC[C@H]2C(C)C</smiles> <smiles>[H][C@]12C\C=C(C)\[C@@H](O)CC\C(C)=C\CC\C(C)=C\C[C@]1(C)CC[C@H]2C(C)C</smiles> is A sesterterpenoid that has been characterized as the product of Bipolaris maydis BmTS3. It has the role of fungal metabolite . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as sesterterpenoid , carbobicyclic compound .


The molecule <smiles>C1=C[C@@H]([C@@H](C(=C1)C(=O)[O-])[NH3+])O</smiles> is a 2,3-dihydro-3-hydroxyanthranilic acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (2R,3S)-2,3-dihydro-3-hydroxyanthranilic acid. It is an enantiomer of a (2S,3R)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion. It is a tautomer of a (2R,3S)-2,3-dihydro-3-hydroxyanthranilic acid.


The molecule <smiles>[C@]12(CC[C@@](C1(C)C)(C[C@H]2C3=C(C=C(C(=C3)C)C)O)[H])C</smiles> <smiles>[C@]12(CC[C@@](C1(C)C)(C[C@H]2C3=C(C=C(C(=C3)C)C)O)[H])C</smiles> is A bridged compound that is 3,4-xylenol carrying an additional isobornyl substituent at position 6. A lipophilic antibacterial drug  mainly used in spray dosage forms for the local treatment of infection and inflammation of the throat. It has the role of antibacterial drug . It is also related to or classified as phenols  . It is also related to or classified as bridged 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)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O</smiles> is a trisaccharide consisting of beta-D-galactopyranose, alpha-D-galactopyranose and beta-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It derives from an alpha-D-Galp-(1->4)-beta-D-Glcp and a beta-D-Galp-(1->4)-alpha-D-Galp.


The molecule <smiles>CC1C(C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C6=CC=CO6)OC(=O)C7=CN=CC=C7)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C</smiles> is a sesquiterpene alkaloid that is isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a 2-furoate ester, an acetate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid. It derives from a nicotinic acid.


The molecule <smiles>C/1(\C[C@@](CC(=C1OC)NCC(O)=O)(CO)O)=N\[C@@H](CO)C(O)=O</smiles> <smiles>C/1(\C[C@@](CC(=C1OC)NCC(O)=O)(CO)O)=N\[C@@H](CO)C(O)=O</smiles> is A mycosporine-like amino acid that is the ketimine resulting from the formal condensation of the amino group of L-serine with the keto group of (5S)-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one and in which the hydrogen at position 3 of the cyclohexenone moiety has been replaced by the amino group of glycine. It is an active ingredient found in environmentally friendly sunscreen creams. It has the role of antioxidant . It has the role of ultraviolet filter . It is also related to or classified as ketimine  . It is also related to or classified as dicarboxylic acid , mycosporine-like amino acid .


The molecule <smiles>CC[N+]([O-])=O</smiles> <smiles>CC[N+]([O-])=O</smiles> is A nitroalkane that is ethane substituted by a nitro group. It is also related to or classified as primary nitroalkane  .


The molecule <smiles>COC1=C(C=CC(=C1)CCC(=O)CCCCC2=CC=CC=C2)O</smiles> is a ketone that is heptan-3-one substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a phenyl group at position 7. Isolated from in Alpinia oxyphylla, it exhibits antineoplastic and inhibitory activities against COX-1, COX-2 and NO synthase. It has a role as a metabolite, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and an antineoplastic agent. It is a monomethoxybenzene, a member of phenols and a ketone.


The molecule <smiles>CN\\1C2=CC=CC=C2S/C1=C\\C3=CC=[N+](C4=CC=CC=C34)CCC[N+](C)(C)C</smiles> is a cationic C1 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is a quinolinium ion, a benzothiazolium ion and a cyanine dye.


The molecule <smiles>OC(=O)CCc1c[nH]c2ccccc12</smiles> <smiles>OC(=O)CCc1c[nH]c2ccccc12</smiles> is an  indol-3-yl carboxylic acid that is  propionic acid substituted by a 1H-indol-3-yl group at position 3. It has the role of auxin . It has the role of plant metabolite . It has the role of human metabolite . Its functional parent is propionic acid . It is a conjugate acid of 3-(1H-indol-3-yl)propanoate . It is also related to or classified as indol-3-yl carboxylic acid .


The molecule <smiles>C/C/1=C\\[C@@H]2[C@@H]([C@@H](C/C(=C/CC1)/C)O)C(=C)C(=O)O2</smiles> is a germacranolide with formula C15H20O3, isolated from several Inula species. It exhibits anti-cancer properties. It has a role as an antineoplastic agent and a plant metabolite. It is a germacranolide, a homoallylic alcohol, a secondary alcohol and a gamma-lactone.


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)CCCC(CO)O)CO)O</smiles> is a pyrimidine 2'-deoxyribonucleoside having 5-(4,5-dihydroxypentyl)uracil as the nucleobase. It has a role as a Mycoplasma genitalium metabolite. It derives from a 2'-deoxyuridine.


The molecule <smiles>CN1CCC(=C2C3=CC=CC=C3CCN4C2=NC=C4C=O)CC1</smiles> is an imidazobenzazepine that is 6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine substituted at position 3 by a formyl group and at position 11 by a 1-methylpiperidin-4-ylidene group. An antihistamine used for treatment of allergic conjunctivitis. It has a role as a H1-receptor antagonist and an anti-allergic agent. It is an aldehyde, a member of piperidines, an imidazobenzazepine and a tertiary amino compound.


The molecule <smiles>C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3N2</smiles> is a member of the class of acridines that is 9,10-dihydroacridine substituted by an oxo group at position 9. It is a member of acridines and a cyclic ketone.


The molecule <smiles>COc1cc(ccc1O)C(O)CO</smiles> <smiles>COc1cc(ccc1O)C(O)CO</smiles> is 3-Methoxy-4-hydroxyphenylethyleneglycol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CCCC/C=C\\C=C\\CCCCCCCCCC(=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 octadecadienoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (11E,13Z)-octadecadienoyl-CoA; major species at pH 7.3. It is a conjugate base of an (11E,13Z)-octadecadienoyl-CoA.


The molecule <smiles>NCCC(=O)N[C@@H](Cc1c[nH]cn1)C([O-])=O</smiles> <smiles>NCCC(=O)N[C@@H](Cc1c[nH]cn1)C([O-])=O</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of carnosine, obtained by deprotonation of the carboxy group. It is also related to or classified as N-acyl-L-alpha-amino acid anion  .


The molecule <smiles>Nc1nc2[nH]cc(CN[C@H]3C=C[C@H](O)[C@@H]3O)c2c(=O)[nH]1</smiles> <smiles>Nc1nc2[nH]cc(CN[C@H]3C=C[C@H](O)[C@@H]3O)c2c(=O)[nH]1</smiles> is queuine. It has the role of Escherichia coli metabolite . It is also related to or classified as pyrrolopyrimidine .


The molecule <smiles>C1=CC(=CC=C1C[C@H](C(=O)[O-])N)O</smiles> is an optically active form of tyrosinate(1-) having D-configuration. It has a role as an Escherichia coli metabolite. It is a conjugate base of a D-tyrosine. It is a conjugate acid of a D-tyrosinate(2-). It is an enantiomer of a L-tyrosinate(1-).


The molecule <smiles>COc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(OC)c2=O</smiles> <smiles>COc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(OC)c2=O</smiles> is A dimethoxyflavone that the 3,7-di-O-methyl derivative of quercetin. It has the role of metabolite . It has the role of EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor . Its functional parent is quercetin . It is a conjugate acid of 3',4',5-trihydroxy-3,7-dimethoxyflavone(1-) . It is also related to or classified as dimethoxyflavone , trihydroxyflavone .


The molecule <smiles>C1C(=O)CC2=CC=CC=C21</smiles> is an indanone with an oxo substituent at position 2. It is a metabolite of indane. It has a role as a xenobiotic metabolite.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CCC1=CCC2=C(C=CC(=C2)C(=O)O)OC1)/C)/C)C</smiles> is an organic heterobicyclic compound that is 2,5-dihydro-1-benzoxepine-7-carboxylic acid substituted by a (3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl group at position 3. It is isolated from the Fijian red alga Callophycus serratus and exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent, an antimalarial and an antineoplastic agent. It is a member of benzoic acids, a cyclic ether, a diterpenoid and an organic heterobicyclic compound.


The molecule <smiles>Nc1nc(=O)[nH]cc1F</smiles> <smiles>Nc1nc(=O)[nH]cc1F</smiles> is an organofluorine compound that is cytosine that is substituted at position 5 by a fluorine. A prodrug for the antifungal 5-fluorouracil, it is used for the treatment of systemic fungal infections. It has the role of prodrug . Its functional parent is cytosine . It is also related to or classified as organofluorine compound  . It is also related to or classified as pyrimidone , aminopyrimidine , nucleoside analogue , pyrimidine antifungal drug .


The molecule <smiles>NNC(N)=O</smiles> <smiles>NNC(N)=O</smiles> is A monocarboxylic acid amide that is urea where one of the amino groups has been replaced with hydrazine. It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as carbohydrazide  . It is also related to or classified as ureas , one-carbon compound .


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


The molecule <smiles>C[C@H](CCCN(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCCC4)C)C</smiles> is an aza-steroid that is 5beta-cholestane in which the carbon at position 25 is replaced by a nitrogen. It inhibits sitosterol-to-cholesterol conversion in Caenorhabditis elegans. It has a role as an EC 1.3.1.72 (Delta(24)-sterol reductase) inhibitor. It is an aza-steroid and a tertiary amine.


The molecule <smiles>C[C@H](CCC[C@@H](C)C(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a cholestanoid obtained by formal condensation of the carboxy group of (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid with the amino group of taurine. It has a role as a human xenobiotic metabolite. It is a cholestanoid, a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a monocarboxylic acid amide and an organosulfonic acid. It derives from a (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid and a taurine.


The molecule <smiles>[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@H](O)CCC(C)(C)O</smiles> <smiles>[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@H](O)CCC(C)(C)O</smiles> is an  ecdysteroid that is ecdysone substituted by a hydroxy group at position 20. It has the role of animal metabolite . It has the role of plant metabolite . Its functional parent is ecdysone .   It is also related to or classified as 3beta-sterol  . It is also related to or classified as ecdysteroid , phytoecdysteroid , 20-hydroxy steroid , 2beta-hydroxy steroid , 14alpha-hydroxy steroid , 22-hydroxy steroid , 25-hydroxy steroid .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino octasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl group is substituted at position 3 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 6 by a beta-D-GlcNAc-(1->2)-[beta-D-GlcNAc-(1->6)]-alpha-D-Man group. It is also related to or classified as glucosamine oligosaccharide , amino octasaccharide , carbohydrates and carbohydrate derivatives .


The molecule <smiles>COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c(O)c1OC</smiles> <smiles>COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c(O)c1OC</smiles> is A trimethoxyflavone that is the 3,6,7-trimethyl ether derivative of quercetagetin. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is quercetagetin . It is also related to or classified as trihydroxyflavone , trimethoxyflavone .


The molecule <smiles>C[C@@H](C(=O)C1=CC=CC=C1)N</smiles> is the S stereoisomer of 2-aminopropiophenone. It has a role as a central nervous system stimulant and a psychotropic drug. It is a 2-aminopropiophenone and a monoamine alkaloid.


The molecule <smiles>CC1(C)C2CCC1(C)CC2</smiles> <smiles>CC1(C)C2CCC1(C)CC2</smiles> is bornane. It is also related to or classified as monoterpene  . It is also related to or classified as terpenoid fundamental parent .


The molecule <smiles>C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)OS(=O)(=O)O)C</smiles> is a sulfooxy steroid. It derives from a cholic acid. It is a conjugate acid of a glycochenodeoxycholate 7-sulfate(2-) and a glycochenodeoxycholic acid sulfate anion.


The molecule <smiles>CCCc1c2oc(cc(=O)c2cc2c1n(CC)c(cc2=O)C(O)=O)C(O)=O</smiles> <smiles>CCCc1c2oc(cc(=O)c2cc2c1n(CC)c(cc2=O)C(O)=O)C(O)=O</smiles> is nedocromil. It has the role of non-steroidal anti-inflammatory drug . It has the role of anti-asthmatic drug . It has the role of anti-allergic agent . It is a conjugate acid of nedocromil(2-) . It is also related to or classified as organic heterotricyclic compound , dicarboxylic 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](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@H]([C@@H]3O)O)C)O)C)O)OC)O)NC(=O)CC(C)(C)O</smiles> is a linear amino tetrasaccharide comprising beta-anthrose at the non-reducing end and two alpha-L-rhamnose units joined by sequential (1->3)- and (1->2)-linkages.


The molecule <smiles>CCOC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]</smiles> is an aromatic ether comprised of phenetole substituted at C-2 and C-4 by nitro groups. It is an aromatic ether and a C-nitro compound.


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O</smiles> is A 3',5'-cyclic purine nucleotide having having adenine as the nucleobase. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is a conjugate acid of 3',5'-cyclic AMP(1-) . It is also related to or classified as 3',5'-cyclic purine nucleotide , adenyl ribonucleotide .


The molecule <smiles>CC1(NC2=C3C(=C(C=C2)N=NC4=CC=C(C5=CC=CC=C54)N=NC6=CC=CC=C6)C=CC=C3N1)C</smiles> is a member of the class of perimidines that is 2,2-dimethyl-2,3-dihydro-1H-perimidine carring a [4-(phenyldiazenyl)naphthalen-1-yl]diazenyl substituent at position 6. A fat-soluble dye predominantly used for demonstrating triglycerides in frozen sections and for staining of protein bound lipids in paraffin sections. It has a role as a histological dye. It is a member of azobenzenes, a bis(azo) compound and a member of perimidines.


The molecule <smiles>N1(CC(NC1=O)=O)N=CC=CC=2OC(=CC2)[N+]([O-])=O</smiles> <smiles>N1(CC(NC1=O)=O)N=CC=CC=2OC(=CC2)[N+]([O-])=O</smiles> is an imidazolidine-2,4-dione that is hydantoin substituted at position 1 by a [3-(5-nitro-2-furyl)prop-2-en-1-ylidene]amino group (the configuration of the C=C and C=N bonds in the grouping that links the two heterocycles is not specified). A nitrofuran antibiotic with properties similar to nitrofurantoin, furagin is used in the treatment of urinary tract infections. It has the role of antiinfective agent . It has the role of antibacterial drug . Its functional parent is semicarbazide . It is also related to or classified as imidazolidine-2,4-dione , nitrofuran antibiotic , organonitrogen heterocyclic antibiotic , organooxygen heterocyclic antibiotic .


The molecule <smiles>C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)[O-])C)C)(C)CO)O</smiles> is a monocarboxylic acid anion that is the conjugate base of hederagenin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a hederagenin.


The molecule <smiles>C=1C2=C(C=C(C1)C(OC3=CC(=CN=C3)Cl)=O)C=CN2C(=O)C</smiles> <smiles>C=1C2=C(C=C(C1)C(OC3=CC(=CN=C3)Cl)=O)C=CN2C(=O)C</smiles> is (5-Chloropyridin-3-yl) 1-acetylindole-5-carboxylate. It has the role of anticoronaviral agent . It is also related to or classified as indolyl carboxylic acid .


The molecule <smiles>O=C1CSC(=O)N1</smiles> <smiles>O=C1CSC(=O)N1</smiles> is A thiazolidenedione carrying oxo substituents at positions 2 and 4. It is also related to or classified as thiazolidenedione  .


The molecule <smiles>Nc1ccn([C@@H]2O[C@@H]3COP(O)(=O)O[C@H]3[C@H]2O)c(=O)n1</smiles> <smiles>Nc1ccn([C@@H]2O[C@@H]3COP(O)(=O)O[C@H]3[C@H]2O)c(=O)n1</smiles> is A 3',5'-cyclic pyrimidine nucleotide having cytosine as the nucleobase. It has the role of human metabolite . It is a conjugate acid of 3',5'-cyclic CMP(1-) . It is also related to or classified as 3',5'-cyclic pyrimidine nucleotide .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=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 (11Z,14Z,17Z,20Z)-hexacosatetraenoic acid. It is a very long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from an (11Z,14Z,17Z,20Z)-hexacosatetraenoic acid. It is a conjugate acid of an (11Z,14Z,17Z,20Z)-hexacosatetraenoyl-CoA(4-).


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 28 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>C1[C@@H]([C@H](OC1O)CO)O</smiles> is a deoxypentose that is D-ribofuranose in which the hydroxy group at position C-2 is replaced by hydrogen. It has a role as a Saccharomyces cerevisiae metabolite, a human metabolite and a mouse metabolite.


The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a beta-D-glucoside in which a beta-D-glucopyranosyl residue is attached at position 4' of 2',4,4',6'-tetrahydroxychalcone via a glycosidic linkage. It derives from a 2',4,4',6'-tetrahydroxychalcone. It is a conjugate acid of a 2',4,4',6'-tetrahydroxychalcone 4'-O-beta-D-glucoside(1-).


The molecule <smiles>C1N=CC(=N1)CC(=O)O</smiles> is an imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 2H-imidazol-4-yl group. It has a role as a metabolite. It is a member of imidazoles and a monocarboxylic acid. It derives from an acetic acid. It is a tautomer of an imidazol-5-ylacetic acid and an imidazol-4-ylacetic acid.


The molecule <smiles>COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13</smiles> <smiles>COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13</smiles> is A organic heterooctacyclic compound that is a potent inhibitor of protein kinase C and is isolated from Nocardiopsis sp K-252a. It has the role of antimicrobial agent . It has the role of EC 2.7.11.13 (protein kinase C) inhibitor . It has the role of bacterial metabolite . It has the role of tropomyosin-related kinase B receptor antagonist . It is also related to or classified as methyl ester  . It is also related to or classified as bridged compound , organic heterooctacyclic compound , gamma-lactam .


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O</smiles> is A 3',5'-cyclic purine nucleotide in which the purine nucleobase is specified as guanidine. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is a conjugate acid of 3',5'-cyclic GMP(1-) . It is also related to or classified as 3',5'-cyclic purine nucleotide , guanyl ribonucleotide .


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]([C@H](O[C@@H]2O)CO)O)O)CO)O)O</smiles> is an amino disaccharide consisting of an alpha-D-glucose residue having an N-acetyl-alpha-D-glucosaminyl residue attached at the 2-position. It is an amino disaccharide and a glycosylglucose derivative.


The molecule <smiles>C1(C=2C=CC(=CC2N(C=C1C(=O)O)CC)C3=CC=NC=C3)=O</smiles> <smiles>C1(C=2C=CC(=CC2N(C=C1C(=O)O)CC)C3=CC=NC=C3)=O</smiles> is A quinolinemonocarboxylic acid that is 1,4-dihydroquinoline-3-carboxylic acid that is substituted by an ethyl group at position 1 and by a pyridin-4-yl group at position 7. An antibacterial drug, active against Neisseria gonorrhoeae, it has been used for treating urinary tract infections and certain sexually transmitted diseases. It has the role of antiinfective agent . It has the role of antibacterial drug . It is also related to or classified as pyridines , quinolinemonocarboxylic acid , quinolone antibiotic .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)C=O)O</smiles> is a 3beta-hydroxy steroid, a 14beta-hydroxy steroid, a 5beta-hydroxy steroid, a 19-oxo steroid, a member of cardenolides and a steroid aldehyde. It derives from a 5beta-cardanolide.


The molecule <smiles>O1[C@@]2(OC(C)(C)[C@H]([C@H]2O)CO)[C@H]([C@@H]3[C@@]4([C@@]1(C5=C(C(=C(OC)C=C5)C)C=C4)CC3)C)C</smiles> <smiles>O1[C@@]2(OC(C)(C)[C@H]([C@H]2O)CO)[C@H]([C@@H]3[C@@]4([C@@]1(C5=C(C(=C(OC)C=C5)C)C=C4)CC3)C)C</smiles> is Blazeispirol I. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1(C=2C=CC(=C(C2N(C=C1C(=O)O)C3CC3)OC(F)F)C4=CC5=C(C=C4)[C@H](NC5)C)=O</smiles> <smiles>C1(C=2C=CC(=C(C2N(C=C1C(=O)O)C3CC3)OC(F)F)C4=CC5=C(C=C4)[C@H](NC5)C)=O</smiles> is A quinolinemonocarboxylic acid that is 1,4-dihydroquinoline-3-carboxylic acid that is substituted by a cyclopropyl group at position 1, an oxo group at position 4, a (1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl group at position 7, and a difluoromethoxy group at position 8. It has the role of non-steroidal anti-inflammatory drug . It has the role of antibacterial drug .    It is also related to or classified as organofluorine compound  . It is also related to or classified as isoindoles , quinolinemonocarboxylic acid , aromatic ether , cyclopropanes , quinolone antibiotic .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino trisaccharide that comprises of a linear sequence of alpha-N-acetylneuraminyl, beta-D-galactosyl and D-glucose residues linked (2->3) and (1->4). It is found in human milk. It has the role of human metabolite . It is a conjugate acid of alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-D-glucose(1-) . It is also related to or classified as acetamides , monocarboxylic acid , amino trisaccharide .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is an N-acyl-D-galactosylsphingosine in which the ceramide N-acyl group is specified as stearoyl (octadecanoyl). It derives from an octadecanoic acid.


The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C\\C(=C\\C(=O)[O-])\\C)/C</smiles> is a retinoate that is the conjugate base of 11-cis-retinoic acid, obtaained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-cis-retinoic acid.


The molecule <smiles>CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C</smiles> <smiles>CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C</smiles> is an acetate ester resulting from the formal condensation of the primary hydroxy group of fludrocortisone with acetic acid. A synthetic corticosteroid, it has glucocorticoid actions about 10 times as potent as hydrocortisone, while its mineralocorticoid actions are over 100 times as potent. It is used in partial replacement therapy for primary and secondary adrenocortical insufficiency in Addison's disease and for the treatment of salt-losing adrenal hyperplasia. Its functional parent is fludrocortisone . It is also related to or classified as tertiary alpha-hydroxy ketone  .   It is also related to or classified as 11beta-hydroxy steroid  .  It is also related to or classified as acetate ester  . It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as mineralocorticoid , 17alpha-hydroxy steroid , 20-oxo steroid , fluorinated steroid .


The molecule <smiles>O1[C@@H](O[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)CO)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1C</smiles> <smiles>O1[C@@H](O[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)CO)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1C</smiles> is A glycosyl alditol consisting of alpha-L-fucopyranose and D-glucitol residues joined in sequence by a (1->2) glycosidic bond. Its functional parent is D-glucitol . Its functional parent is alpha-L-fucose . It is also related to or classified as glycosyl alditol .


The molecule <smiles>CC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O</smiles> is an anthraquinone that is 9,10-anthraquinone in which the hydrogen at position 2 is substituted by a methyl group. It derives from a 9,10-anthraquinone.


The molecule <smiles>C=1C=C(C=CC1C(=O)OCCO)C(=O)O</smiles> <smiles>C=1C=C(C=CC1C(=O)OCCO)C(=O)O</smiles> is A dicarboxylic acid monoester that resulting from the formal condensation of one of the carboxy groups of terephthalic acid with one of the hydroxy groups of ethylene glycol. Its functional parent is terephthalic acid . Its functional parent is ethylene glycol . It is a conjugate acid of 4-[(2-hydroxyethoxy)carbonyl]benzoate . It is also related to or classified as dicarboxylic acid monoester .


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]([C@@H](O[C@@H]2C(=O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4C(=O)O)OC5=CC=C(C=C5)[N+](=O)[O-])O)O)CO)O)O)CO)O)O</smiles> is an amino tetrasaccharide consisting of alpha-D-GlcNAc-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNAc-(1->4)-beta-D-GlcA in which the hydrogen attached to the anomeric oxygen is replaced by a 4-nitrophenyl group. It is a glycoside, a C-nitro compound, an amino tetrasaccharide and a carbohydrate acid derivative.


The molecule <smiles>CC(CCC/C=C\\C/C=C\\CCCCCCCC(=O)[O-])O</smiles> is an (omega-1)-hydroxy-long-chain fatty acid anion that is the conjugate base of (9Z,12Z)-17-hydroxyoctadeca-9,12-dienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion and an (omega-1)-hydroxy-long-chain fatty acid anion. It is a conjugate base of a (9Z,12Z)-17-hydroxyoctadeca-9,12-dienoic acid.


The molecule <smiles>C12C3C4C5C1[Zr]23451234C5C1C2C3C45</smiles> <smiles>C12C3C4C5C1[Zr]23451234C5C1C2C3C45</smiles> is A bis(eta(5)-cyclopentadienyl)metal(II) having Zr(II) as the metal(II) species. The parent of the class of zirconocenes. It is also related to or classified as zirconocenes , bis(eta(5)-cyclopentadienyl)metal(II) .


The molecule <smiles>O=C1C(C2=CC=C(OC3O[C@H]([C@H](O)[C@H]([C@H]3OC)O)C)C=C2)=COC4=C1C=CC(=C4)OC5O[C@H]([C@H](O)[C@H]([C@H]5OC)O)C</smiles> <smiles>O=C1C(C2=CC=C(OC3O[C@H]([C@H](O)[C@H]([C@H]3OC)O)C)C=C2)=COC4=C1C=CC(=C4)OC5O[C@H]([C@H](O)[C@H]([C@H]5OC)O)C</smiles> is Daidzein G1. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O</smiles> is a glycosyloxyflavone that is kaempferol having gentiobiosyl and alpha-L-rhamnosyl residues attached at positions O-3 and O-7 respectively. It has a role as a plant metabolite. It is a glycosyloxyflavone, a dihydroxyflavone, an alpha-L-rhamnoside, a gentiobioside, a disaccharide derivative and a polyphenol. It derives from a kaempferol.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(C(C(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)([O-])OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O)O)O</smiles> is an inositol phosphomannosylinositol phosphophytoceramide(2-) having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2,3-OH-24:0).


The molecule <smiles>COc1cc(O)c2c(c1)oc(-c1ccc(OC)c(O)c1)c(OC)c2=O</smiles> <smiles>COc1cc(O)c2c(c1)oc(-c1ccc(OC)c(O)c1)c(OC)c2=O</smiles> is A trimethoxyflavone that is  quercetin in which the hydroxy groups at positions 3, 4' and 7 have been replaced by methoxy groups. It has the role of plant metabolite . Its functional parent is quercetin . It is a conjugate acid of 3',5-dihydroxy-3,4',7-trimethoxyflavone(1-) . It is also related to or classified as trimethoxyflavone , dihydroxyflavone .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCC/C=C\\CCCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-(11Z)-octadecenoyl-sn-glycero-3-phosphate. It is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) and a 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-). It is a conjugate base of a 1-oleoyl-2-(11Z)-octadecenoyl-sn-glycero-3-phosphate.


The molecule <smiles>C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[Na+].[Na+].[Na+]</smiles> is the organic sodium salt of ethylenediaminetetraacetic acid (EDTA) in which three sodium cations are associated with one trianion of EDTA. It contains an EDTA(3-).


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)O)NC(=O)C)CO)O)O)O)O</smiles> is a linear amino tetrasaccharide comprising alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-galactosamine residues in a (2->6), (1->4) and (1->3) sequence. alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-D-GalpNAc in which the anomeric configuration of the GalNAc residue at the reducing end is beta. It has a role as an epitope. It is an amino tetrasaccharide, a glucosamine oligosaccharide, a galactosamine oligosaccharide and an alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-D-GalpNAc.


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/CC1=C(C(=CC(=C1)O)OC)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenylhydroquinone in which the polyprenyl substituent is decaprenyl at C-2; a methoxy group is also present at C-6. It is a polyprenylhydroquinone and a member of hydroquinones.


The molecule <smiles>C(=O)(C(=[NH2+])C[C@H](O)[C@H](O)CO)[O-]</smiles> <smiles>C(=O)(C(=[NH2+])C[C@H](O)[C@H](O)CO)[O-]</smiles> is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the imino group of (4S,5R)-4,5,6-trihydroxy-2-iminohexanoic acid; major species at pH 7.3. It is also related to or classified as zwitterion  .


The molecule <smiles>CCCCCCCCCCCC/C=C/CC(=O)O</smiles> is a hexadecenoic acid having a trans-double bond at the 3-position. It has a role as a plant metabolite.


The molecule <smiles>[H+].[H+].[O-]S([O-])(=O)=O.NC(=N)NCCN1CCCCCCC1</smiles> <smiles>[H+].[H+].[O-]S([O-])(=O)=O.NC(=N)NCCN1CCCCCCC1</smiles> is A organic sulfate salt obtained from guanethidine and sulfuric acid in a 1:1 ratio. It has the role of antihypertensive agent . It is also related to or classified as organic sulfate salt .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)O</smiles> is an N-acyllysophosphatidylethanolamine in which both the N- and O-acyl group are specified as palmitoyl (hexadecanoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a N,1-dipalmitoyl-sn-glycero-3-phosphoethanolamine(1-).


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OS(O)(=O)=O)[C@@H](OP(O)(O)=O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OS(O)(=O)=O)[C@@H](OP(O)(O)=O)[C@H]1O</smiles> is an adenosine bisphosphate having monophosphate groups at the 3'- and 5'-positions and a sulfo group attached to the phosphate at position 5'. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is 5'-adenylyl sulfate . Its functional parent is adenosine 3',5'-bismonophosphate . It is a conjugate acid of 3'-phosphonato-5'-adenylyl sulfate(4-) . It is also related to or classified as adenosine bisphosphate , acyl sulfate , purine ribonucleoside bisphosphate .