The molecule <smiles>COC(C)C(=O)N[C@H]1[C@H](C)OC(O[C@H]2[C@@H](O)[C@@H](C)OC(O)[C@@H]2O)[C@H](OC)[C@]1(C)O</smiles> <smiles>COC(C)C(=O)N[C@H]1[C@H](C)OC(O[C@H]2[C@@H](O)[C@@H](C)OC(O)[C@@H]2O)[C@H](OC)[C@]1(C)O</smiles> is an amino disaccharide consisting of N-(2-methoxypropionyl)kansosamine linked via a glycosidic bond (of unspecified configuration) to O-3 of L-fucose. It is also related to or classified as amino disaccharide .


The molecule <smiles>C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC(=O)[C@H](O)CCO)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1NC(=O)[C@H](O)CCO</smiles> <smiles>C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC(=O)[C@H](O)CCO)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1NC(=O)[C@H](O)CCO</smiles> is an amino disaccharide consisting of two 4-amino-4,6-dideoxy-D-mannose residues joined by an alpha-(1->2)-linkage. It is also related to or classified as amino disaccharide .


The molecule <smiles>CCCCC\C=C/C=C/C(=O)OCC=C=CCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC</smiles> <smiles>CCCCC\C=C/C=C/C(=O)OCC=C=CCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC</smiles> is 1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-(8-(2E,4Z-decadienoyloxy)-5,6-octadienoyl)-sn-glycerol. It is also related to or classified as triglyceride  . It is also related to or classified as allenes  .


The molecule <smiles>C[N+](C)(C)CCCC[C@@H](C(=O)[O-])[NH3+]</smiles> is a zwitterionic form of N(6),N(6),N(6)-trimethyl-L-lysinium cation arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3 It is a tautomer of a N(6),N(6),N(6)-trimethyl-L-lysine.


The molecule <smiles>C[C@H](CCCS(=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 synthetic cholanoid that is a sulfonic acid analogue of chenodeoxycholic acid. It is an alkanesulfonic acid, a cholanoid, a 3alpha-hydroxy steroid and a 7alpha-hydroxy steroid. It is a conjugate acid of a 3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonate.


The molecule <smiles>O=C(O)C(N)CC=1C=CC=C(C1)C</smiles> <smiles>O=C(O)C(N)CC=1C=CC=C(C1)C</smiles> is the L-enantiomer of 3-methylphenylalanine. It is also related to or classified as 3-methylphenylalanine  . It is also related to or classified as L-phenylalanine derivative .


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)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)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is 4,4,4-trifluoro-N-[(3S,9R,10R)-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]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1(=C(C(=C(C2=C1OC(=CC2=O)C3=CC=C(C=C3)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)O)C5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)CO)O)C6O[C@@H]([C@H]([C@@H]6O)O)CO</smiles> <smiles>C1(=C(C(=C(C2=C1OC(=CC2=O)C3=CC=C(C=C3)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)O)C5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)CO)O)C6O[C@@H]([C@H]([C@@H]6O)O)CO</smiles> is Apigenin-6-C-glucosyl-8-C-arabinoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)S(=O)(=O)C5=CC=CC(=C5)F</smiles> <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)S(=O)(=O)C5=CC=CC(=C5)F</smiles> is (6R,7S,8S)-7-[4-(1-cyclopentenyl)phenyl]-4-(3-fluorophenyl)sulfonyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O[N+]([O-])=O.Clc1ccc(CC[C@H](Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1</smiles> <smiles>O[N+]([O-])=O.Clc1ccc(CC[C@H](Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1</smiles> is the nitric acid salt of (R)-butoconazole. It is also related to or classified as butoconazole nitrate  .


The molecule <smiles>C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC=CC=C3F)C#N</smiles> is a member of the class of benzamides obtained by formal condensation of the carboxy group of 2-fluorobenzoic acid with the amino group of 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of benzamides, a member of monofluorobenzenes, a nitrile and a member of 1-benzothiophenes.


The molecule <smiles>CC(C)(CO)[C@H](C(=O)NCCC(=O)N[C@@H](CS)C(=O)[O-])O</smiles> is conjugate base of N-[(R)-pantothenoyl]-L-cysteine. It has a role as a human metabolite. It is a conjugate base of a N-[(R)-pantothenoyl]-L-cysteine.


The molecule <smiles>CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)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)F)OC[C@@H]1C)C)OC)C</smiles> is 3-fluoro-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>CC(O)(CBr)CCOP(O)(=O)OP(O)(O)=O</smiles> <smiles>CC(O)(CBr)CCOP(O)(=O)OP(O)(O)=O</smiles> is an alkyl diphosphate having bromohydrin as the alkyl group. It has the role of phosphoantigen . It is also related to or classified as organobromine compound  . It is also related to or classified as alkyl diphosphate .


The molecule <smiles>OC1(O)[C@]23N(CC1)C(=[N+]([O-])[C@H]([C@@]3(N=C(N2)N)[H])COC(=O)N)N</smiles> <smiles>OC1(O)[C@]23N(CC1)C(=[N+]([O-])[C@H]([C@@]3(N=C(N2)N)[H])COC(=O)N)N</smiles> is [(3As,4R,10aS)-2,6-diamino-10,10-dihydroxy-5-oxido-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-5-ium-4-yl]methyl carbamate. It has the role of marine metabolite . It is also related to or classified as organic heterotricyclic compound .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCC(C(=O)O)O</smiles> is an ultra-long-chain fatty acid that is (13Z,16Z,19Z,22Z)-octacosatetraenoic acid substituted at position 2 by a hydroxy group. It is a 2-hydroxy fatty acid, a hydroxy polyunsaturated fatty acid and an ultra-long-chain fatty acid. It derives from a (13Z,16Z,19Z,22Z)-octacosatetraenoic acid. It is a conjugate acid of a (13Z,16Z,19Z,22Z)-2-hydroxyoctacosatetraenoate.


The molecule <smiles>C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)N)O</smiles> is a tetrapeptide composed of L-glutamic acid, two L-threonine units and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a L-threonine and a L-tyrosine.


The molecule <smiles>O=C(C)C.O=C(C)C.O=C(C)C.OC=1C2=CC(OC)=C(C1CC=C)CC=3C=C(OC)C(=CC3OC)CC=4C=C(OC)C(=CC4OC)CC5=CC(OC)=C(C=C5OC)CC6=CC(OC)=C(C=C6OC)C2.OC=1C2=CC(OC)=C(C1CC=C)CC=3C=C(OC)C(=CC3OC)CC=4C=C(OC)C(=CC4OC)CC5=CC(OC)=C(C=C5OC)CC6=CC(OC)=C(C=C6OC)C2</smiles> <smiles>O=C(C)C.O=C(C)C.O=C(C)C.OC=1C2=CC(OC)=C(C1CC=C)CC=3C=C(OC)C(=CC3OC)CC=4C=C(OC)C(=CC4OC)CC5=CC(OC)=C(C=C5OC)CC6=CC(OC)=C(C=C6OC)C2.OC=1C2=CC(OC)=C(C1CC=C)CC=3C=C(OC)C(=CC3OC)CC=4C=C(OC)C(=CC4OC)CC5=CC(OC)=C(C=C5OC)CC6=CC(OC)=C(C=C6OC)C2</smiles> is pillar[5]arene. It has the role of genotoxin . It is also related to or classified as organic molecular entity .


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


The molecule <smiles>CCCCN(CCCC)CC(O)c1cc(Cl)cc2\C(=C/c3ccc(Cl)cc3)c3cc(Cl)ccc3-c12</smiles> <smiles>CCCCN(CCCC)CC(O)c1cc(Cl)cc2\C(=C/c3ccc(Cl)cc3)c3cc(Cl)ccc3-c12</smiles> is A member of the class of fluorenes that is 9-(p-chlorobenzylidene)-9H-fluorene which is substitutec by chlorine at positions 2 and 7, and by a 2-(dibutylamino)-1-hydroxyethyl group at position 4. An antimalarial drug used in combination with artemether for the treatment of multi-drug resistant strains of falciparum malaria. It has the role of antimalarial .  It is also related to or classified as tertiary amine  . It is also related to or classified as secondary alcohol  . It is also related to or classified as fluorenes , monochlorobenzenes .


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)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)C</smiles> is N-[(4R,7S,8R)-5-acetyl-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>N#CC1=CC=CC(=C1)C2=CNC3=NC=NC(=C32)N4CCOCC4</smiles> <smiles>N#CC1=CC=CC(=C1)C2=CNC3=NC=NC(=C32)N4CCOCC4</smiles> is PF-06447475. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>C1=CC(=CC=C1/C=C(\C)/C=C(\C)/C=C(\C)/C=C(\C)/CCC2=C(C(C(=C(O2)O)C)=O)C)[N+]([O-])=O</smiles> <smiles>C1=CC(=CC=C1/C=C(\C)/C=C(\C)/C=C(\C)/C=C(\C)/CCC2=C(C(C(=C(O2)O)C)=O)C)[N+]([O-])=O</smiles> is A polyketide that is deoxyspectinabilin in which the methoxy group at position 2 of the pyranone moiety has been replaced by a hydroxy group. Its functional parent is deoxyspectinabilin . It is a conjugate acid of demethyldeoxyspectinabilin(1-) .  It is also related to or classified as polyketide  . It is also related to or classified as enol  . It is also related to or classified as 4-pyranones , C-nitro compound .


The molecule <smiles>[C@@]1(OC=2C=C(O)C=C(O)C2C[C@H]1O)([H])C3=CC(=O)C(=C4C(=C3)C([C@]5(OC=6C=C(O)C=C(O)C6C[C@H]5O)[H])=CC(O)=C4O)O</smiles> <smiles>[C@@]1(OC=2C=C(O)C=C(O)C2C[C@H]1O)([H])C3=CC(=O)C(=C4C(=C3)C([C@]5(OC=6C=C(O)C=C(O)C6C[C@H]5O)[H])=CC(O)=C4O)O</smiles> is A biflavonoid that is 3,4,5-trihydroxybenzocyclohepten-6-one which is substituted at positions 1 and 8 by (2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl groups. It is the main red pigment in black tea. It has the role of antioxidant . It has the role of antibacterial agent . It has the role of chelator . It has the role of radiation protective agent . It has the role of plant metabolite . It is also related to or classified as polyphenol , biflavonoid .


The molecule <smiles>Oc1ccc(C(=O)CC(=O)c2ccc([O-])cc2)c(O)c1</smiles> <smiles>Oc1ccc(C(=O)CC(=O)c2ccc([O-])cc2)c(O)c1</smiles> is A phenolate anion obtained by deprotonation of the 4'-hydroxy group of licodione. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as phenolate anion .


The molecule <smiles>CC1=C(C(=C(C(=C1O)C(=O)/C=C/C2=CC=CC=C2)OC)C)O</smiles> is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2' and 4', a methoxy group at position 6' and methyl groups at positions 3' and 5'. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as a plant metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a member of chalcones, a monomethoxybenzene and a member of resorcinols. It derives from a trans-chalcone.


The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a 1-O-acyl-sn-glycero-3-phosphocholine in which the 1-acyl group is (9Z)-hexadecenoyl (palmitoleoyl). It has a role as a mouse metabolite and a human metabolite. It is a lysophosphatidylcholine 16:1, a 1-O-acyl-sn-glycero-3-phosphocholine and a [(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine. It derives from a palmitoleic acid.


The molecule <smiles>O=C1OC(=CC2=C1C(=O)[C@@H]3[C@H]([C@]4(O)CC(=O)C(C([C@]4([C@H]([C@]3(O2)C)O)O)=O)(C)C)C)C</smiles> <smiles>O=C1OC(=CC2=C1C(=O)[C@@H]3[C@H]([C@]4(O)CC(=O)C(C([C@]4([C@H]([C@]3(O2)C)O)O)=O)(C)C)C)C</smiles> is Aspertetranone B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O1[C@@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(CC5=C4NC=6C5=CC=CC6)[H])C)(CC2)C)[H])(CC[C@]1(C(O)(C)C)[H])C)[H]</smiles> <smiles>O1[C@@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(CC5=C4NC=6C5=CC=CC6)[H])C)(CC2)C)[H])(CC[C@]1(C(O)(C)C)[H])C)[H]</smiles> is Paspaline. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C(C(=CC(=O)[O-])C)CC=C(C)C</smiles> <smiles>C(C(=CC(=O)[O-])C)CC=C(C)C</smiles> is major species at pH 7.3. It is also related to or classified as monoterpenoid , methyl-branched fatty acid , polyunsaturated fatty acid anion , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>O=C=NC1CCCCC1</smiles> <smiles>O=C=NC1CCCCC1</smiles> is an isocyanate comprising a cyclohexane core with a single isocyanato substituent. It has the role of allergen . It is also related to or classified as isocyanates .


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)CNC</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)CNC</smiles> is N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O[N+]([O-])=O.Clc1ccc(CC[C@@H](Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1</smiles> <smiles>O[N+]([O-])=O.Clc1ccc(CC[C@@H](Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1</smiles> is the nitric acid salt of (S)-butoconazole. It is also related to or classified as butoconazole nitrate  .


The molecule <smiles>FC1=CC2=C3N(CCN(C2)C(=O)N2CCCCC2)C=C(C3=C1)C1=C(C(=O)NC1=O)C1=CN=C2C=CC=CN12</smiles> <smiles>FC1=CC2=C3N(CCN(C2)C(=O)N2CCCCC2)C=C(C3=C1)C1=C(C(=O)NC1=O)C1=CN=C2C=CC=CN12</smiles> is A member of the class of diazepinoindoles that is 1,2,3,4-tetrahydro[1,4]diazepino[6,7,1-hi]indole substituted by piperidin-1-ylcarbonyl, 4-(imidazo[1,2-a]pyridin-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl and fluoro groups at position 2, 7 and 9, respectively. It is a potent ATP-competitive inhibitor of glycogen synthase kinase-3 (GSK-3) with IC50 values of 1.5 nM and 0.9 nM for GSK-3alpha and GSK-3beta. The drug is in clinical development for the treatment of advanced/metastatic cancer. It has the role of Wnt signalling activator . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of EC 2.7.11.26 (tau-protein kinase) inhibitor .      It is also related to or classified as monofluorobenzenes  . It is also related to or classified as diazepinoindole , imidazopyridine , ureas , piperidinecarboxamide , maleimides .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)O)N</smiles> is the D-enantiomer of tryptophan. It has a role as a bacterial metabolite. It is a tryptophan and a D-alpha-amino acid. It is a conjugate base of a D-tryptophanium. It is a conjugate acid of a D-tryptophanate. It is an enantiomer of a L-tryptophan. It is a tautomer of a D-tryptophan zwitterion.


The molecule <smiles>CC(C(=O)[C@H]1CNC2=C(N1)C(=O)NC(=N2)N)O</smiles> is a 6-lactoyl-5,6,7,8-tetrahydropterin in which the stereocentre at position 6 has R-configuration. It is a 6-lactoyl-5,6,7,8-tetrahydropterin and a secondary alpha-hydroxy ketone.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3R,9R,10S)-12-[(2R)-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]-2-thiophenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CN1C[C@H]2[C@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> <smiles>CN1C[C@H]2[C@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> is LSM-39168. 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)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> is N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@@]([C@@]2([C@@](C1)(C3=CC[C@@]4([H])[C@H](C=O)[C@@H](O)CC[C@]4(C)[C@]3(CC2)[H])[H])C)([C@H](C)CC/C(=C/C)/C(C)C)[H]</smiles> <smiles>C1[C@@]([C@@]2([C@@](C1)(C3=CC[C@@]4([H])[C@H](C=O)[C@@H](O)CC[C@]4(C)[C@]3(CC2)[H])[H])C)([C@H](C)CC/C(=C/C)/C(C)C)[H]</smiles> is A 3beta-sterol that is (24Z)-stigmasta-7,24(28)-diene which is substituted at the  3beta and 4alpha positions by hydroxy and formyl groups, respectively. Its functional parent is 4alpha-formyl-ergosta-7,24(28)-dien-3beta-ol . Its functional parent is 4alpha-hydroxymethyl-stigmasta-7,24(24(1))-dien-3beta-ol . It is also related to or classified as Delta(7)-sterol  . It is also related to or classified as 4alpha-formyl steroid  .  It is also related to or classified as 3beta-sterol  . It is also related to or classified as phytosterols .


The molecule <smiles>[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)C#C)[C@]1([H])CCc1cc(O)ccc21</smiles> <smiles>[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)C#C)[C@]1([H])CCc1cc(O)ccc21</smiles> is A 3-hydroxy steroid that is estradiol substituted by a ethynyl group at position 17. It is a  xenoestrogen synthesized from estradiol and has been shown to exhibit high estrogenic potency on oral administration. It has the role of xenoestrogen . Its functional parent is 17beta-estradiol . Its functional parent is estradiol .   It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as 3-hydroxy steroid , 17-hydroxy steroid .


The molecule <smiles>CN1CCN(CC1)C=2C=CC(=C(C2)/C(=N/C=3C=CC=NC3)/O)OCC4=CC=CC=C4</smiles> <smiles>CN1CCN(CC1)C=2C=CC(=C(C2)/C(=N/C=3C=CC=NC3)/O)OCC4=CC=CC=C4</smiles> is BMPPB-32. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@@]4(C3=CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O</smiles> is a pentacyclic triterpenoid isolated from Maprounea africana and has been shown to exhibit inhibitory activity against HIV-1 reverse transcriptase. It has a role as a HIV-1 reverse transcriptase inhibitor and a plant metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid.


The molecule <smiles>CN1CCC2=CC(=C(C3=C2[C@H]1CC34C=CC(=O)C=C4)OC)OC</smiles> is an isoquinoline alkaloid isolated from Berberis coletioides. It has a role as a plant metabolite. It is an isoquinoline alkaloid, a member of isoquinolines, an aromatic ether, a cyclic ketone and an organic heterotetracyclic compound.


The molecule <smiles>C[C@@H]1CCCOC2=C(C=NN2C)C2=CC(=CC(C)=N2)C(=O)\N=C2/NC3=C(C=C(CN4CCN(C)CC4)C=C3)N2C1</smiles> <smiles>C[C@@H]1CCCOC2=C(C=NN2C)C2=CC(=CC(C)=N2)C(=O)\N=C2/NC3=C(C=C(CN4CCN(C)CC4)C=C3)N2C1</smiles> is A macrocycle with formula C30H38N8O2. It is a potent inhibitor of triple mutant EGFR(del19 T790M C797S) variant and shows efficacy for regressing tumor xenografts in vivo. It has the role of antineoplastic agent . It has the role of epidermal growth factor receptor antagonist .   It is also related to or classified as ether  .   It is also related to or classified as macrocycle  . It is also related to or classified as indoles , pyridinecarboxamide , pyrazoles , N-methylpiperazine .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(5R,6S,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methoxybenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@@]([C@@]2([C@@](C1)(C3=CC[C@@]4([H])[C@H](CO)[C@@H](O)CC[C@]4(C)[C@]3(CC2)[H])[H])C)([C@H](C)CC/C(=C/C)/C(C)C)[H]</smiles> <smiles>C1[C@@]([C@@]2([C@@](C1)(C3=CC[C@@]4([H])[C@H](CO)[C@@H](O)CC[C@]4(C)[C@]3(CC2)[H])[H])C)([C@H](C)CC/C(=C/C)/C(C)C)[H]</smiles> is A 3beta-sterol that is 5alpha-stigmasta-7,24(28)-dien-3beta-ol which is substituted at the 4alpha position by a hydroxymethyl group and in which the 24(28) double bond has Z configuration. Its functional parent is (Z)-24-ethylidenelophenol . It is also related to or classified as Delta(7)-sterol  .  It is also related to or classified as 3beta-sterol  . It is also related to or classified as phytosterols .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)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=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is N-[(3R,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]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[C@@H](N)(C[NH3+])C(=O)[O-]</smiles> <smiles>[C@@H](N)(C[NH3+])C(=O)[O-]</smiles> is the zwitterion resulting from the transfer of a proton from the carboxy group to the beta-amino group of 3-amino-D-alanine. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is 1-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-cyclohexylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CC(CC(=O)[O-])(C(=O)O)O)C(=O)[O-].[NH2-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe]</smiles> is p-cluster from Mo-independent nitrogenases, deprotonated to pH 7.3. Unfortunately, there are no structures available, and one of the O ligands of Fe has actually not been confirmed (hence the X in the name) It has a role as a cofactor.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCCCC)O)O</smiles> is a ceramide that is the N-tetracosanoyl derivative of 4-hydroxyeicosasphinganine. It is a C20 phytoceramide and a N-(very-long-chain fatty acyl)-sphingoid base.


The molecule <smiles>CC(=O)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C</smiles> is a tetracyclic triterpenoid found in Dysoxylum lenticellatum. It has a role as a metabolite and a plant metabolite. It is a methyl ketone, a tetracyclic triterpenoid and a cyclic terpene ketone.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)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)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C</smiles> is 1-[(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]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)=CCc1c(O)c(CC=C(C)C)c2O[C@@H](CC(=O)c2c1O)c1ccc(O)cc1</smiles> <smiles>CC(C)=CCc1c(O)c(CC=C(C)C)c2O[C@@H](CC(=O)c2c1O)c1ccc(O)cc1</smiles> is A trihydroxyflavanone that is (S)-naringenin substituted by prenyl groups at positions 6 and 8. It has the role of antibacterial agent . It has the role of plant metabolite . Its functional parent is (S)-naringenin . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as (2S)-flavan-4-one  . It is also related to or classified as trihydroxyflavanone .


The molecule <smiles>[C@@H](N)(CN)C(=O)O</smiles> <smiles>[C@@H](N)(CN)C(=O)O</smiles> is A 3-aminoalanine that has  R configuration. It is also related to or classified as 3-aminoalanine  . It is also related to or classified as D-alanine derivative .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC4=C(C=C3)OCO4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC4=C(C=C3)OCO4</smiles> is 3-(1,3-benzodioxol-5-yl)-1-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]1(OC(O)[C@@H](O)[C@@H](O[C@H]2O[C@]([H])([C@@H](O)CO[C@H]3O[C@]([H])([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[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](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]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@@H]2O)[C@@H]1O)[C@@H](O)CO</smiles> <smiles>[H][C@@]1(OC(O)[C@@H](O)[C@@H](O[C@H]2O[C@]([H])([C@@H](O)CO[C@H]3O[C@]([H])([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[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](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]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@@H]2O)[C@@H]1O)[C@@H](O)CO</smiles> is an oligosaccharide derivative that is a branched octasaccharide derivative consisting of two galactose residues, three glucose residues, one N-acetylglucosamine residue and three L-glycero-alpha-D-manno-heptose residues, one of which is at the reducing end. The unit constitutes one of the core oligosaccharide structures of enterobacterial lipopolysaccharide obtained from Salmonella species. It is also related to or classified as glucosamine oligosaccharide , oligosaccharide derivative .


The molecule <smiles>C1=CC(=CC=C1[N+](=O)[O-])OC(=O)CCCC(=O)NCC(=O)O</smiles> is a glycine derivative whose structure comprises a glycine core carrying an N-[5-(p-nitrophenoxy)-5-oxopentanoyl] substituent. It is a glycine derivative, a C-nitro compound and a carboxylic ester.


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


The molecule <smiles>CN(C)CCO[C@H](c1ccc(Cl)cc1)c1ccccn1</smiles> <smiles>CN(C)CCO[C@H](c1ccc(Cl)cc1)c1ccccn1</smiles> is the (R)- (inactive) enantiomer of carbinoxamine. It is also related to or classified as carbinoxamine  .


The molecule <smiles>CCCNC(=O)N1C[C@@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC(=CC=C4)OC</smiles> <smiles>CCCNC(=O)N1C[C@@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC(=CC=C4)OC</smiles> is (6S,7S,8S)-8-(hydroxymethyl)-7-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[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)NC3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3S,9R,10S)-16-[[(cyclohexylamino)-oxomethyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COc1cc2c3c(OC)cc4OCOc4c3c[n+](C)c2c2cc3OCOc3cc12</smiles> <smiles>COc1cc2c3c(OC)cc4OCOc4c3c[n+](C)c2c2cc3OCOc3cc12</smiles> is A benzophenanthridine alkaloid that is sanguinarine bearing two methoxy substituents. It is also related to or classified as organic cation , benzophenanthridine alkaloid .


The molecule <smiles>CS(=O)(=O)N1CC2(C1)[C@H]([C@H](N2CCC(F)(F)F)CO)C3=CC=CC=C3</smiles> <smiles>CS(=O)(=O)N1CC2(C1)[C@H]([C@H](N2CCC(F)(F)F)CO)C3=CC=CC=C3</smiles> is [(2S,3S)-6-methylsulfonyl-3-phenyl-1-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[H]C(CCC=C([H])C=C([H])C=C([H])CCCCC(O)=O)=CCCCCC</smiles> <smiles>[H]C(CCC=C([H])C=C([H])C=C([H])CCCCC(O)=O)=CCCCCC</smiles> is any icosatetraenoic acid with the double bonds at positions 6, 8, 10 and 14. It is also related to or classified as icosatetraenoic acid  .


The molecule <smiles>C[C@H](CCC(=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@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)C</smiles> is a steroid glucosiduronic acid that is chenodeoxycholic acid having a single beta-D-glucuronic acid residue attached at position 3. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, a steroid glucosiduronic acid and a dicarboxylic acid. It derives from a chenodeoxycholic acid. It is a conjugate acid of a chenodeoxycholate 3-O-(beta-D-glucuronide)(2-).


The molecule <smiles>O1[C@]23[C@@]4(O)[C@@]([C@@]5([C@@](CC4)(CC6=C5NC7=C6C(=C(C=C7)CC=C(C)C)CC=C(C)C)[H])C)(CC[C@@]3(O[C@@]([C@@H](O)[C@@]12[H])(C(O)(C)C)[H])[H])C</smiles> <smiles>O1[C@]23[C@@]4(O)[C@@]([C@@]5([C@@](CC4)(CC6=C5NC7=C6C(=C(C=C7)CC=C(C)C)CC=C(C)C)[H])C)(CC[C@@]3(O[C@@]([C@@H](O)[C@@]12[H])(C(O)(C)C)[H])[H])C</smiles> is (1S,2R,5S,7S,8R,9R,11S,12S,15S)-7-(2-Hydroxypropan-2-yl)-1,2-dimethyl-19,20-bis(3-methylbut-2-enyl)-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18(23),19,21-tetraene-8,12-diol. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)O)O)OC(=O)CCCCCCCCCCCCCCC</smiles> is a 3-(3-sn-phosphatidyl)-sn-glycerol 1-phosphate in which both phosphatidyl acyl groups are specified as hexadecanoyl (palmitoyl). It has a role as a Brassica napus metabolite. It derives from a hexadecanoic acid.


The molecule <smiles>C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=CC4=CC=CC=C43</smiles> is an extended flavonoid resulting from the formal fusion of a benzene ring with the f side of flavone. It has a role as an aryl hydrocarbon receptor agonist. It is an extended flavonoid, an organic heterotricyclic compound and a naphtho-gamma-pyrone.


The molecule <smiles>S1C2=NC(=C1COC)C(=O)NCC(=O)NC(C=3SC=C(N3)C=4SC=C(N4)C5=C(C6=NC(C(NC(C7=NC(C(NC2C(C)C)=O)=C(S7)CO)CC(=O)NC)=O)=CS6)C=CC(=N5)C=8SC=C(N8)C=9OCC(N9)C(=O)N%10C(C(=O)N)CCC%10)C(O)C%11=CC=CC=C%11</smiles> <smiles>S1C2=NC(=C1COC)C(=O)NCC(=O)NC(C=3SC=C(N3)C=4SC=C(N4)C5=C(C6=NC(C(NC(C7=NC(C(NC2C(C)C)=O)=C(S7)CO)CC(=O)NC)=O)=CS6)C=CC(=N5)C=8SC=C(N8)C=9OCC(N9)C(=O)N%10C(C(=O)N)CCC%10)C(O)C%11=CC=CC=C%11</smiles> is GE 2270 C2a. It is also related to or classified as keratan 6'-sulfate , azamacrocycle .


The molecule <smiles>O1[C@]23OC([C@@]1(C(=O)C=C3[C@]4([C@@]([C@@]5([C@@](CC4)(CC6=C5NC=7C6=CC=CC7)[H])C)(CC2)C)[H])[H])(C)C</smiles> <smiles>O1[C@]23OC([C@@]1(C(=O)C=C3[C@]4([C@@]([C@@]5([C@@](CC4)(CC6=C5NC=7C6=CC=CC7)[H])C)(CC2)C)[H])[H])(C)C</smiles> is Paspalicine. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)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=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CC4</smiles> is N-[(4R,7S,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]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)C[C@@H]1O</smiles> <smiles>C[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)C[C@@H]1O</smiles> is A glycosylmannose consisting of alpha-D-mannopyranose having a tyvelopyranosyl residue attached via an alpha-(1->3)-linkage. It is also related to or classified as glycosylmannose .


The molecule <smiles>C[C@@H]1CC[C@H](C(=O)C1)C(C)C</smiles> is a menthone that is cyclohexanone substituted by a methyl and an isopropyl group at positions 5 and 2 respectively (the 2S,5R-stereoisomer). It is an enantiomer of a (+)-menthone.


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OC4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-D-mannose; major species at pH 7.3. It is a conjugate base of a GDP-D-mannose.


The molecule <smiles>C1CC(C1)NC(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3C(=O)C4=CC=CC=N4)O</smiles> <smiles>C1CC(C1)NC(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3C(=O)C4=CC=CC=N4)O</smiles> is 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[oxo(2-pyridinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .


The molecule <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@H](OC(C)=O)[C@H](C[C@@]34[H])[N+]3(CCCC3)CC=C)[C@@]1(C)C[C@@H]([C@@H](O)C2)N1CCOCC1</smiles> <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@H](OC(C)=O)[C@H](C[C@@]34[H])[N+]3(CCCC3)CC=C)[C@@]1(C)C[C@@H]([C@@H](O)C2)N1CCOCC1</smiles> is A 5alpha-androstane compound having 3alpha-hydroxy-, 17beta-acetoxy-, 2beta-morpholino- and 16beta-N-allyllyrrolidinium substituents. It has the role of muscle relaxant . It has the role of neuromuscular agent . It has the role of drug allergen . It is also related to or classified as quaternary ammonium ion  . It is also related to or classified as androstane  . It is also related to or classified as 3alpha-hydroxy steroid  .  It is also related to or classified as acetate ester  . It is also related to or classified as morpholines , tertiary amino compound .


The molecule <smiles>O(P(O)(O)=O)CC([C@H](C(=O)O)O)=O</smiles> <smiles>O(P(O)(O)=O)CC([C@H](C(=O)O)O)=O</smiles> is the ketoaldonic acid phosphate formed formally from D-erythronic acid by oxidation of the 3-hydroxy group to an oxo group and phosphorylation at the 1-hydroxy group. It is a conjugate acid of (R)-2-hydroxy-3-oxo-4-(phosphonatooxy)butanoate(3-) . It is also related to or classified as ketoaldonic acid phosphate .


The molecule <smiles>O1CC2C(C(C=3C(C2)=C(OC4OC(C(O)C(O)C4O)CO)C=5OCOC5C3)C6=CC(OC)=C(OC)C(OC)=C6)C1=O</smiles> <smiles>O1CC2C(C(C=3C(C2)=C(OC4OC(C(O)C(O)C4O)CO)C=5OCOC5C3)C6=CC(OC)=C(OC)C(OC)=C6)C1=O</smiles> is 4-[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


The molecule <smiles>S(C=1C2=NC=CC3=C2N(C=4C=C(SC)C=CC34)C(C1)=O)C</smiles> <smiles>S(C=1C2=NC=CC3=C2N(C=4C=C(SC)C=CC34)C(C1)=O)C</smiles> is 9-(Methylthio)canthin-6-one. It is also related to or classified as alkaloid  . It is also related to or classified as organic heterotetracyclic compound .


The molecule <smiles>CCCCCCCCC(C)CCCCCCCCC(=O)O</smiles> is a methyl-branched fatty acid, the structure of which is that of stearic acid carrying a methyl group at C-10. It is a methyl-branched fatty acid and a long-chain fatty acid. It derives from an octadecanoic acid.


The molecule <smiles>CCOP(=S)(OCC)SCSCC</smiles> is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide and an agrochemical. It derives from an (ethylsulfanyl)methanethiol.


The molecule <smiles>O1C2OC(CC(C)C)(CC(OC(CC(OCC1C(O)C(O)C2OC(=O)/C=C/C3=CC=C(O)C=C3)=O)C(O)=O)=O)C(OCC4=CC=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C=C4)=O</smiles> <smiles>O1C2OC(CC(C)C)(CC(OC(CC(OCC1C(O)C(O)C2OC(=O)/C=C/C3=CC=C(O)C=C3)=O)C(O)=O)=O)C(OCC4=CC=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C=C4)=O</smiles> is 13,14-dihydroxy-15-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-(2-methylpropyl)-5,9-dioxo-3-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-2,6,10,16-tetraoxabicyclo[10.3.1]hexadecane-7-carboxylic acid. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>OC[C@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O[C@]2(O[C@@]([C@@H]([C@H](C2)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C(O)=O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O)NC(C)=O)O</smiles> <smiles>OC[C@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O[C@]2(O[C@@]([C@@H]([C@H](C2)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C(O)=O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O)NC(C)=O)O</smiles> is A branched amino pentasaccharide comprising the linear sequence alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc, to the terminal GlcNAc residue is attached at the 6-position a beta-D-Gal-(1->4)-beta-D-Glc disaccharide side-branch. It is also related to or classified as glucosamine oligosaccharide , amino pentasaccharide .


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


The molecule <smiles>O(P([O-])([O-])=O)CC([C@H](C(=O)[O-])O)=O</smiles> <smiles>O(P([O-])([O-])=O)CC([C@H](C(=O)[O-])O)=O</smiles> is A hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and phosphate OH groups of (R)-2-hydroxy-3-oxo-4-(phosphonooxy)butanoic acid; major species at pH 7.3. It is also related to or classified as 3-oxo monocarboxylic acid anion  . It is also related to or classified as hydroxy monocarboxylic acid anion , organophosphate oxoanion .


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


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)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=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C</smiles> is N-[(5R,6R,9R)-8-[2-(dimethylamino)-1-oxoethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>Oc1ccc(O)c2ccccc12</smiles> <smiles>Oc1ccc(O)c2ccccc12</smiles> is naphthalene-1,4-diol. It is also related to or classified as naphthalenediol  . It is also related to or classified as naphthohydroquinone  .


The molecule <smiles>O1[C@@]2(C([C@]3([C@@]([C@@]4([C@@](CC3)(CC5=C4NC=6C5=CC=CC6)[H])C)(CC2)C)[H])=CC[C@]1(C(O)(C)C)[H])[H]</smiles> <smiles>O1[C@@]2(C([C@]3([C@@]([C@@]4([C@@](CC3)(CC5=C4NC=6C5=CC=CC6)[H])C)(CC2)C)[H])=CC[C@]1(C(O)(C)C)[H])[H]</smiles> is 3-Deoxo-4b-deoxypaxilline. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3</smiles> is a polyatomic cation consisting of a dodecyl group and three phenyl groups attached to a central phosphonium. It is a polyatomic cation, a phosphorus molecular entity and a heteroorganic entity.


The molecule <smiles>CC(=CC[C@@]12C3=C(C=C(C=C3)O)O[C@@]1(C(=O)C4=C(O2)C=C5C(=C4O)C[C@@H](C(O5)(C)C)O)O)C</smiles> is an extended flavonoid that is the 3S*-diastereomer of nigrasin A. It has been isolated from the twigs of Morus nigra. It has a role as a plant metabolite. It is an extended flavonoid, an organic heteropentacyclic compound and a polyphenol.


The molecule <smiles>C(=O)(COP(=O)(O)O)[C@@H](C(O)=O)O</smiles> <smiles>C(=O)(COP(=O)(O)O)[C@@H](C(O)=O)O</smiles> is the ketoaldonic acid phosphate formed formally from L-erythronic acid by oxidation of the 3-hydroxy group to an oxo group and phosphorylation at the 1-hydroxy group. Its functional parent is L-erythronic acid . It is a conjugate acid of (S)-2-hydroxy-3-oxo-4-(phosphonatooxy)butanoate(3-) . It is also related to or classified as ketoaldonic acid phosphate .


The molecule <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@H]1C)C)OC)C</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@@](COC(=O)CCCCCCCCCCC)(OC(=O)CCCCCCCCCCCCCCC)[H])OC(=O)CCCCCCCCCCCCCCCCC</smiles> <smiles>C([C@@](COC(=O)CCCCCCCCCCC)(OC(=O)CCCCCCCCCCCCCCC)[H])OC(=O)CCCCCCCCCCCCCCCCC</smiles> is A triacylglycerol 46:0 in which the acyl groups at positions 1, 2 and 3 are specified as dodecanoyl, hexadecanoyl and octadecanoyl respectively. It has the role of Papio hamadryas metabolite . It is also related to or classified as triacyl-sn-glycerol  . It is also related to or classified as triacylglycerol 46:0  .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)OP(=O)([O-])[O-])N</smiles> is an organophosphate oxoanion obtained by removal of two protons from the phosphate group of adenosine 2'-phosphate; major species at pH 7.3. It is a conjugate base of an adenosine 2'-phosphate.


The molecule <smiles>C1=CC=C2C(=C1)N=CC=N2</smiles> is a naphthyridine in which the nitrogens are at positions 1 and 4. It is a mancude organic heterobicyclic parent, an ortho-fused heteroarene and a naphthyridine.


The molecule <smiles>CC(C)OC(=O)C1=C(C)NC(C)=C([C@H]1c1cccc2nonc12)[N+]([O-])=O</smiles> <smiles>CC(C)OC(=O)C1=C(C)NC(C)=C([C@H]1c1cccc2nonc12)[N+]([O-])=O</smiles> is 202-791. It is also related to or classified as isopropyl ester  . It is also related to or classified as benzoxadiazole .


The molecule <smiles>C=1C=CC=CC1C(=C(C=O)[H])[H]</smiles> <smiles>C=1C=CC=CC1C(=C(C=O)[H])[H]</smiles> is A member of the class of cinnamaldehydes that is prop-2-enal in which a hydrogen at position 3 has been replaced by a phenyl group. The configuration of the double bond is not specified; the name "cinnamaldehyde" is widely used to refer to the E (trans) isomer. It is also related to or classified as cinnamaldehydes .


The molecule <smiles>CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-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(P([O-])([O-])=O)CC([C@@H](C(=O)[O-])O)=O</smiles> <smiles>O(P([O-])([O-])=O)CC([C@@H](C(=O)[O-])O)=O</smiles> is A hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and phosphate OH groups of (S)-2-hydroxy-3-oxo-4-(phosphonooxy)butanoic acid; major species at pH 7.3. It is also related to or classified as 3-oxo monocarboxylic acid anion  . It is also related to or classified as hydroxy monocarboxylic acid anion , organophosphate oxoanion .


The molecule <smiles>C1[C@H]2[C@H]([C@@H](N2C(=O)CN1C(=O)NC3=CC=C(C=C3)F)CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5</smiles> <smiles>C1[C@H]2[C@H]([C@@H](N2C(=O)CN1C(=O)NC3=CC=C(C=C3)F)CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5</smiles> is (6R,7R,8R)-N-(4-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 1-(2-fluorophenyl)-3-[(5S,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. 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(C(C=C2)=O)=O</smiles> <smiles>C1=CC=C2C(=C1)C(C(C=C2)=O)=O</smiles> is the parent structure of the family of 1,2-naphthoquinones, in which the oxo groups of the quinone moiety are at positions 1 and 2 of the naphthalene ring. It is a metabolite of naphthalene and is found in diesel exhaust particles. It has the role of carcinogenic agent . It has the role of aryl hydrocarbon receptor agonist . It is also related to or classified as 1,2-naphthoquinones .


The molecule <smiles>C1C[C@]2([C@H]([C@H](C(O2)O)O)O)C3=C(C1=O)C=C(C=C3)C(=O)O</smiles> is a oxaspiro compound obtained by formal spirocyclisation of dehypoxanthinylfutalosine. It is an oxaspiro compound and a member of benzoic acids. It derives from a futalosine. It is a conjugate acid of a cyclic dehypoxanthinylfutalosinate(1-).


The molecule <smiles>C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3[O-])O)O</smiles> is a flavonoid oxoanion obtained by deprotonation of the hydroxy group at position 7 of baicalein. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antioxidant, an EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, a hormone antagonist, a prostaglandin antagonist, a radical scavenger and a metabolite. It is a conjugate base of a baicalein.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)C</smiles> is 1-cyclohexyl-3-[(3S,9S,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]urea. 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)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5=CC=CC=C5</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5=CC=CC=C5</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(/C=C/C(CCCCC)O)([O-])=O</smiles> <smiles>C(/C=C/C(CCCCC)O)([O-])=O</smiles> is A hydroxy monounsaturated fatty acid anion arising from the deprotonation of the carboxy group of (2E)-4-hydroxynon-2-enoic acid. It is also related to or classified as hydroxy monounsaturated fatty acid anion .


The molecule <smiles>OC[C@@H](O)[C@@H](O)C(O)=O</smiles> <smiles>OC[C@@H](O)[C@@H](O)C(O)=O</smiles> is an erythronic acid in which the stereocentres at positions 2 and 3 both have R-configuration (the D-enantiomer). It is a conjugate acid of D-erythronate . It is also related to or classified as erythronic acid .


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


The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> is A trisaccharide consisting of three 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units in a linear sequence. It is also related to or classified as trisaccharide .


The molecule <smiles>Oc1ccccc1[O-]</smiles> <smiles>Oc1ccccc1[O-]</smiles> is A phenolate anion that is the conjugate base of catechol. It has the role of plant metabolite . It is a conjugate acid of catecholate(2-) . It is also related to or classified as phenolate anion .


The molecule <smiles>C1CN[C@@H](CN1)C(=O)N</smiles> is a piperazine-2-carboxamide having (S)-configuration. It is a conjugate base of a (S)-piperazin-4-ium-2-carboxamide(1+). It is an enantiomer of a (R)-piperazine-2-carboxamide.


The molecule <smiles>CC(C)C[C@H](C(=O)O)[NH3+]</smiles> is the D-enantiomer of leucinium. It has a role as a Saccharomyces cerevisiae metabolite and a bacterial metabolite. It is a conjugate acid of a D-leucine. It is an enantiomer of a L-leucinium.


The molecule <smiles>[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(OP(O)(O)=O)[C@@]([H])(O)CO</smiles> <smiles>[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(OP(O)(O)=O)[C@@]([H])(O)CO</smiles> is D-glucitol 3-phosphate. Its functional parent is D-glucitol . It is also related to or classified as alditol 3-phosphate , glucitol phosphate .


The molecule <smiles>CN1CCN(CC1)C(=O)C1=CN(CC2=CN=CN2CC2=CC3OCOC3C=C2)C=C1C1=CC=CC2=CC=CC=C12</smiles> <smiles>CN1CCN(CC1)C(=O)C1=CN(CC2=CN=CN2CC2=CC3OCOC3C=C2)C=C1C1=CC=CC2=CC=CC=C12</smiles> is A member of the class of pyrrolecarboxamides that is 1H-pyrrole substituted by [1-(3a,7a-dihydro-1,3-benzodioxol-5-ylmethyl)-1H-imidazol-5-yl]methyl, (4-methylpiperazin-1-yl)carbonyl, and naphthalen-1-yl groups at positions 1, 3 and 4, respectively. It is a potent inhibitor of Ras farnesyltransferase (IC50= 0.9nM against H-Ras and 2.4nM against K-Ras) with potential anticancer activity. It has the role of antineoplastic agent . It has the role of EC 2.5.1.58 (protein farnesyltransferase) inhibitor . It has the role of apoptosis inducer .   It is also related to or classified as benzodioxole  . It is also related to or classified as imidazoles , naphthalenes , N-acylpiperazine , N-methylpiperazine , pyrrolecarboxamide .


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)CC3=CN=CN=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)CC3=CN=CN=C3</smiles> is 2-methoxy-N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>C1[C@@]([C@@]2([C@@](C1)(C3=CC[C@@]4([H])[C@H](C([O-])=O)[C@@H](O)CC[C@]4(C)[C@]3(CC2)[H])[H])C)([C@H](C)CC/C(=C/C)/C(C)C)[H]</smiles> <smiles>C1[C@@]([C@@]2([C@@](C1)(C3=CC[C@@]4([H])[C@H](C([O-])=O)[C@@H](O)CC[C@]4(C)[C@]3(CC2)[H])[H])C)([C@H](C)CC/C(=C/C)/C(C)C)[H]</smiles> is major species at pH 7.3. It is also related to or classified as steroid acid anion .


The molecule <smiles>C(=O)([C@H](O)[C@H](O)CO)[O-]</smiles> <smiles>C(=O)([C@H](O)[C@H](O)CO)[O-]</smiles> is an erythronate that is the conjugate base of D-erythronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as erythronate .


The molecule <smiles>S1S[C@H]2C3=C(C=CC=C3)O[C@]24C(N5[C@]1(C(=O)N4C)[C@H](O)[C@]6(C(=O)C=CCC6)O5)=O</smiles> <smiles>S1S[C@H]2C3=C(C=CC=C3)O[C@]24C(N5[C@]1(C(=O)N4C)[C@H](O)[C@]6(C(=O)C=CCC6)O5)=O</smiles> is Botryosulfuranol C. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OC1=CC=C([C@@H]([NH3+])CC([O-])=O)C=C1</smiles> <smiles>OC1=CC=C([C@@H]([NH3+])CC([O-])=O)C=C1</smiles> is (3S)-3-Azaniumyl-3-(4-hydroxyphenyl)propanoate. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C=O)O)O)O)O)O)N</smiles> is an amino cyclitol glycoside that is 2-deoxystreptamine in which the pro-R hydroxy group is substituted by a 6-dehydro-alpha-D-glucosyl residue. It is an amino cyclitol glycoside and an aldehyde. It derives from a 2-deoxystreptamine. It is a conjugate acid of a 2'-deamino-2'-hydroxy-6'-dehydroparomamine(2+).


The molecule <smiles>C[C@H](CCCCCCCCCCCCCC(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is hexadecanoic acid in which the 15-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid and a long-chain fatty acid. It derives from a hexadecanoic acid.


The molecule <smiles>[O-][Cr](=O)(=O)O[Cr](=O)(=O)[O-].[K+].[K+]</smiles> is a potassium salt that is the dipotassium salt of dichromic acid. It has a role as an oxidising agent, an allergen and a sensitiser. It contains a dichromate(2-).


The molecule <smiles>O=C1O[C@H](CCC[C@H]([C@]2([C@H]3C1=C(O[C@H]3C=CC2=O)/C=C/C=C/C=C/C(=O)O)O)O)C</smiles> <smiles>O=C1O[C@H](CCC[C@H]([C@]2([C@H]3C1=C(O[C@H]3C=CC2=O)/C=C/C=C/C=C/C(=O)O)O)O)C</smiles> is Dictyophaeric acid A. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>[C@]123[C@@]4([C@]([C@@]([C@@H](O)CC4)(C=O)C)(CC[C@]1([C@]5(C)CC[C@@]([C@@]5(C)CC2)([C@@H](CCC(C(C)C)=C)C)[H])[H])[H])C3</smiles> <smiles>[C@]123[C@@]4([C@]([C@@]([C@@H](O)CC4)(C=O)C)(CC[C@]1([C@]5(C)CC[C@@]([C@@]5(C)CC2)([C@@H](CCC(C(C)C)=C)C)[H])[H])[H])C3</smiles> is A 3beta-hydroxy-4alpha-formyl-4beta-methylsteroid that is 24-methylene-9beta-9,19-cyclolanostane-3beta,28-diol in which the hydroxy group at position 28 has been oxidised to give the corresponding aldehyde. Its functional parent is 24-methylene-9beta-9,19-cyclolanostane-3beta,28-diol .  It is also related to or classified as 3beta-hydroxy-4alpha-formyl-4beta-methylsteroid  . It is also related to or classified as lanostane sterol , pentacyclic triterpenoid , phytosterols .


The molecule <smiles>O[C@H](COP(O)(O)=O)[C@H](O)C(O)=O</smiles> <smiles>O[C@H](COP(O)(O)=O)[C@H](O)C(O)=O</smiles> is A 4-phosphothreonic acid derived from D-threonic acid. Its functional parent is D-threonic acid . It is a conjugate acid of 4-O-phosphonato-D-threonate(3-) . It is also related to or classified as 4-phosphothreonic acid .


The molecule <smiles>CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)C3=CC(=CC=C3)F)C)[C@@H](C)CO</smiles> <smiles>CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)C3=CC(=CC=C3)F)C)[C@@H](C)CO</smiles> is LSM-39177. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CC(=CCC1=C(C(=C(C2=C1OC=C(C2=O)C3=CC(=C(C=C3)O)O)O)CC(C(=C)C)O)O)C</smiles> is a member of the class of 7-hydroxyisoflavones that is isoflavone substituted by hydroxy groups at positions 5, 7, 3' and 4', a prenyl group at position 8 and a 2-hydroxy-3-methylbut-3-enyl moiety at position 6. Isolated from the leaves of Millettia pachycarpa, it exhibits antiestrogenic activity. It has a role as an anti-estrogen and a plant metabolite. It is a secondary alcohol and a member of 7-hydroxyisoflavones.


The molecule <smiles>CC(C)CCCC/C=C\\CCOS(=O)(=O)[O-]</smiles> is an organosulfate oxoanion that is the conjugate base of (3Z)-9-methyldec-3-en-1-yl hydrogen sulfate. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of a (3Z)-9-methyldec-3-en-1-yl hydrogen sulfate.


The molecule <smiles>OC(=O)\C=C/C(O)=O.CN(C)CCO[C@@H](c1ccc(Cl)cc1)c1ccccn1</smiles> <smiles>OC(=O)\C=C/C(O)=O.CN(C)CCO[C@@H](c1ccc(Cl)cc1)c1ccccn1</smiles> is the maleic acid salt of (S)-carbinoxamine. It has the role of H1-receptor antagonist . It has the role of antiparkinson drug . It has the role of muscarinic antagonist . It has the role of anti-allergic agent . It is also related to or classified as carbinoxamine maleate  .


The molecule <smiles>O1[C@@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(CC5=C4NC6=C5C=7C[C@@]8([C@](C(OC8(C)C)(C)C)(C(=O)C7C=C6)[H])[H])[H])C)(CC2)C)[H])([C@H](O)C[C@]1(C(O)(C)C)[H])C)[H]</smiles> <smiles>O1[C@@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(CC5=C4NC6=C5C=7C[C@@]8([C@](C(OC8(C)C)(C)C)(C(=O)C7C=C6)[H])[H])[H])C)(CC2)C)[H])([C@H](O)C[C@]1(C(O)(C)C)[H])C)[H]</smiles> is Lolicine A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CN3CCOCC3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CN3CCOCC3</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-8-[2-(4-morpholinyl)-1-oxoethyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[C@]123[C@@]4([C@]([C@@]([C@@H](O)CC4)(CO)C)(CC[C@]1([C@]5(C)CC[C@@]([C@@]5(C)CC2)([C@@H](CCC(C(C)C)=C)C)[H])[H])[H])C3</smiles> <smiles>[C@]123[C@@]4([C@]([C@@]([C@@H](O)CC4)(CO)C)(CC[C@]1([C@]5(C)CC[C@@]([C@@]5(C)CC2)([C@@H](CCC(C(C)C)=C)C)[H])[H])[H])C3</smiles> is A 3beta-hydroxy-4alpha-formyl-4beta-methylsteroid that is 24-methylenecycloartanol in which the alpha-methyl substituent at position 4 has been substituted by a hydroxy group. Its functional parent is 24-methylenecycloartanol .  It is also related to or classified as 3beta-hydroxy-4alpha-hydroxymethyl-4beta-methylsteroid  . It is also related to or classified as lanostane sterol , pentacyclic triterpenoid , phytosterols .


The molecule <smiles>O(P([O-])([O-])=O)C[C@H]([C@@H](C(=O)[O-])O)O</smiles> <smiles>O(P([O-])([O-])=O)C[C@H]([C@@H](C(=O)[O-])O)O</smiles> is A hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and phosphate OH groups of 4-O-phosphono-D-threonic acid; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion , organophosphate oxoanion .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O</smiles> is an octadec-9-enoic acid in which the double bond at C-9 has Z (cis) stereochemistry. It has a role as an EC 3.1.1.1 (carboxylesterase) inhibitor, an Escherichia coli metabolite, a plant metabolite, a Daphnia galeata metabolite, a solvent, an antioxidant and a mouse metabolite. It is a conjugate acid of an oleate. It derives from a hydride of a cis-octadec-9-ene.


The molecule <smiles>C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a cholestanoid that is 7-dehydrocholesterol carrying an additional hydroxy substituent at position 25. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 25-hydroxy steroid, a cholestanoid, a 3beta-hydroxy-Delta(5)-steroid and a C27-steroid. It derives from a cholesta-5,7-dien-3beta-ol.


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@@H](O)CO</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@@H](O)CO</smiles> is A 1-acyl-sn-glycerol where arachidonoyl forms the 1-acyl group. It is also related to or classified as 1-acyl-sn-glycerol  . It is also related to or classified as 1-arachidonoylglycerol  .


The molecule <smiles>[C@]123[C@@]4([C@]([C@]([C@@H](O)CC4)(C)C(=O)[O-])(CC[C@]1([C@]5([C@@]([C@@]([C@@H](CCC(C(C)C)=C)C)(CC5)[H])(CC2)C)C)[H])[H])C3</smiles> <smiles>[C@]123[C@@]4([C@]([C@]([C@@H](O)CC4)(C)C(=O)[O-])(CC[C@]1([C@]5([C@@]([C@@]([C@@H](CCC(C(C)C)=C)C)(CC5)[H])(CC2)C)C)[H])[H])C3</smiles> is major species at pH 7.3. It is also related to or classified as steroid acid anion .


The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC=NC=C4</smiles> <smiles>COCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC=NC=C4</smiles> is (6R,7R,8S)-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-4-[oxo(pyridin-4-yl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[NH3+]C(CO)(CO)CO.CCCCC[C@](C)(O)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O</smiles> <smiles>[NH3+]C(CO)(CO)CO.CCCCC[C@](C)(O)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O</smiles> is the tromethamine salt of carboprost. It is used as an abortifacient agent that is effective in both the first and second trimesters of pregnancy. It has the role of oxytocic . It has the role of abortifacient . It is also related to or classified as organoammonium salt .


The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)C(=O)[O-])O)C)C</smiles> is a steroid acid anion that is the conjugate base of 4beta-methylzymosterol-4alpha-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 4beta-methylzymosterol-4alpha-carboxylic acid.


The molecule <smiles>CC(=O)NC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O</smiles> is a beta-D-glucosiduronic acid that is the O-glucuronide of paracetamol (acetaminophen). It has a role as a drug metabolite. It derives from a paracetamol and a beta-D-glucuronic acid. It is a conjugate acid of an acetaminophen O-beta-D-glucosiduronate.


The molecule <smiles>[H][C@@]1(O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)CO[C@@]1(C[C@@H](O)[C@@H](O)[C@]([H])(O1)[C@H](O)CO)C(O)=O</smiles> <smiles>[H][C@@]1(O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)CO[C@@]1(C[C@@H](O)[C@@H](O)[C@]([H])(O1)[C@H](O)CO)C(O)=O</smiles> is A disaccharide consisting of two 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units joined via an alpha-(2->8)-linkage. It is also related to or classified as disaccharide  .


The molecule <smiles>[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\C(N1[Co])=C(C)\C1=N\C(=C/C3=N/C(=C(C)\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O</smiles> <smiles>[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\C(N1[Co])=C(C)\C1=N\C(=C/C3=N/C(=C(C)\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O</smiles> is cob(I)yrinic acid a,c diamide. It has the role of mouse metabolite . It is a conjugate acid of cob(I)yrinate a,c diamide(5-) . It is also related to or classified as cobyrinic acid a,c diamide .


The molecule <smiles>OCCONC(=O)C1=C(NC2=C(F)C=C(I)C=C2)N2C=NC=C2C=C1</smiles> <smiles>OCCONC(=O)C1=C(NC2=C(F)C=C(I)C=C2)N2C=NC=C2C=C1</smiles> is A member of the class of imidazopyridines that is imidazo[1,5-a]pyridine substituted by (2-fluoro-4-iodophenyl)amino and (2-hydroxyethoxy)aminoacyl groups at positions 5 and 6. It is a potent ATP non-competitive inhibitor of MEK1 (Ki = 0.13nM) and also has efficacy against both mutant BRAF and mutant KRAS. It is in clinical development for treatment of patients with locally advanced or metastatic solid tumors. It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of EC 2.7.12.2 (mitogen-activated protein kinase kinase) inhibitor . It is also related to or classified as primary alcohol  . It is also related to or classified as organoiodine compound  .    It is also related to or classified as hydroxamic acid ester  . It is also related to or classified as monofluorobenzenes  . It is also related to or classified as imidazopyridine , substituted aniline , secondary amino compound .


The molecule <smiles>O=C1C(C(O)=C(C(=O)C1(CC=C(C)C)CC=C(C)C)C(=O)C(CC)C)(CC=C(C)C)CC=C(C)C</smiles> <smiles>O=C1C(C(O)=C(C(=O)C1(CC=C(C)C)CC=C(C)C)C(=O)C(CC)C)(CC=C(C)C)CC=C(C)C</smiles> is Adlupone.  It is also related to or classified as quinone  . It is also related to or classified as benzoquinones .


The molecule <smiles>[C@]123CCC(=O)[C@@H](C)[C@]1([H])CC[C@]4([H])[C@@]2(C3)CC[C@@]5([C@](CC[C@@]45C)([C@@H](CCC(C(C)C)=C)C)[H])C</smiles> <smiles>[C@]123CCC(=O)[C@@H](C)[C@]1([H])CC[C@]4([H])[C@@]2(C3)CC[C@@]5([C@](CC[C@@]45C)([C@@H](CCC(C(C)C)=C)C)[H])C</smiles> is A pentacyclic triterpenoid that is 4alpha,14-dimethyl-9beta,19-cyclo-5alpha-ergost-24(28)-ene which is substituted by an oxo group at position 3. It has been isolated from several plant species including Quercus variabilis, Ammocharis coranica, Solanum cernuum and Tinospora crispa. It has the role of plant metabolite . It is also related to or classified as 3-oxo-5alpha-steroid  . It is also related to or classified as pentacyclic triterpenoid , cyclic terpene ketone .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is A beta-D-Gal-(1->3)-D-GalNAc having beta-configuration at the reducing end anomeric centre. It has the role of epitope . It is also related to or classified as beta-D-Galp-(1->3)-D-GalpNAc  . It is also related to or classified as D-Galp-(1->3)-D-GalpNAc  .


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


The molecule <smiles>CC(=O)N[C@@H](CO)[C@H]([C@@H]([C@@H](CO)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O</smiles> is an amino disaccharide that is the 3-O-beta-D-galactopyranoside of 2-acetamido-2-deoxy-D-glucitol. It is an amino disaccharide, a member of acetamides and a beta-D-galactoside.


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=C(C=C(C=C4)Cl)Cl)O</smiles> is a dichlorobenzoyl-CoA having 2,4-dichlorobenzoyl as the S-acyl group. It derives from a benzoyl-CoA and a 2,4-dichlorobenzoic acid. It is a conjugate acid of a 2,4-dichlorobenzoyl-CoA(4-).


The molecule <smiles>CN(C)CCO[C@@H](c1ccc(Cl)cc1)c1ccccn1</smiles> <smiles>CN(C)CCO[C@@H](c1ccc(Cl)cc1)c1ccccn1</smiles> is the (S)- (active) enantiomer of carbinoxamine. It is also related to or classified as carbinoxamine  .


The molecule <smiles>NC1=C(C=CC(NCCNC2=NC=C(N3C=CN=C3)C(=N2)C2=C(Cl)C=C(Cl)C=C2)=N1)[N+]([O-])=O</smiles> <smiles>NC1=C(C=CC(NCCNC2=NC=C(N3C=CN=C3)C(=N2)C2=C(Cl)C=C(Cl)C=C2)=N1)[N+]([O-])=O</smiles> is A member of the class of aminopyrimidines that is pyrimidine substituted by {2-[(6-amino-5-nitropyridin-2-yl)amino]ethyl}amino, 2,4-dichlorophenyl, and 1H-imidazol-1-yl groups at positions 2, 4 and 5, respectively. It is a potent ATP-competitive inhibitor of GSK3alpha and GSK3beta (IC50 values of 0.65 and 0.58 nM, respectively). It has the role of Wnt signalling activator . It has the role of tau aggregation inhibitor . It has the role of hypoglycemic agent . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of EC 2.7.11.26 (tau-protein kinase) inhibitor . It is also related to or classified as dichlorobenzene  . It is also related to or classified as imidazoles , C-nitro compound , aminopyrimidine , secondary amino compound , diaminopyridine .


The molecule <smiles>OC(CC(C=1C=CC(=C(C1)OC)O)=O)=O</smiles> <smiles>OC(CC(C=1C=CC(=C(C1)OC)O)=O)=O</smiles> is A 3-oxo monocarboxylic acid that is dihydroferulic acid in which the benzylic methylene group has been oxidised to give the corresponding ketone. Its functional parent is dihydroferulic acid . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether , 3-oxo monocarboxylic acid , aromatic ketone .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=C(C=CC(=C3)F)F</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=C(C=CC(=C3)F)F</smiles> is N-[(5R,6S,9R)-8-[(2,5-difluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@H]2C(=O)N[C@@H](C3=CC(=CC(=C3)OC4=C(C=CC(=C4)[C@H](C(=O)N2)N)OS(=O)(=O)O)O)C(=O)N[C@@H]5C6=CC(=C(C(=C6)OC7=C(C=C(C=C7)[C@H]([C@H]8C(=O)N[C@H](C9=C(C(=CC(=C9)O)O)C2=C(C(=CC(=C2)[C@H](C(=O)N8)NC5=O)Cl)O)C(=O)O)O)Cl)O)OC2=C(C=C1C=C2)Cl</smiles> is a cyclic peptide antibiotic produced by a strain of Streptomyces toyocaensis. It has a role as a fungal metabolite. It is a heterodetic cyclic peptide, a cyclic ether, an organochlorine compound, a polyphenol, a peptide antibiotic and an aryl sulfate. It is a conjugate acid of an A47934(2-).


The molecule <smiles>CC(C)C(=O)[C@]12C(=O)C(=C([C@](C1=O)(C[C@@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=C(C)C</smiles> is a cyclic terpene ketone that is a prenylated carbobicyclic acylphloroglucinol derivative produced by St. John's Wort, Hypericum perforatum. It has a role as a GABA reuptake inhibitor, a plant metabolite, an anti-inflammatory agent, an antidepressant, an antibacterial agent, an antineoplastic agent and an apoptosis inducer. It is a cyclic terpene ketone, a sesquarterpenoid and a carbobicyclic compound.


The molecule <smiles>C[C@H]\\1C/C=C/[C@H]2C3[C@](O3)([C@H]([C@@H]4[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]4CC5=CNC6=CC=CC=C65)C)C</smiles> is a cytochalasan alkaloid isolated from Chaetomium globosum and Calonectria morganii. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles, a macrocycle, an epoxide and a secondary alpha-hydroxy ketone.


The molecule <smiles>CCOP(=S)(Oc1ccc(cc1)[N+]([O-])=O)c1ccccc1</smiles> <smiles>CCOP(=S)(Oc1ccc(cc1)[N+]([O-])=O)c1ccccc1</smiles> is EPN. It has the role of acaricide . It has the role of agrochemical . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It is also related to or classified as organothiophosphate insecticide , organic phosphonate , phosphonic ester .


The molecule <smiles>[H]S(O)=O</smiles> <smiles>[H]S(O)=O</smiles> is sulfinic acid. It is a conjugate acid of sulfinate . It is also related to or classified as sulfur oxoacid .


The molecule <smiles>O=C1OC(=C(C)C2=C1C(=O)[C@@H]3[C@H]([C@]4(O)CC(=O)C(C([C@]4([C@H]([C@]3(O2)C)O)O)=O)(C)C)C)C</smiles> <smiles>O=C1OC(=C(C)C2=C1C(=O)[C@@H]3[C@H]([C@]4(O)CC(=O)C(C([C@]4([C@H]([C@]3(O2)C)O)O)=O)(C)C)C)C</smiles> is Aspertetranone A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCC(=O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCC(=O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkos#32. It is also related to or classified as organic molecular entity .


The molecule <smiles>O1C23C(C(O)(C1(C4OC(=O)C(=C(C4)C)C)C)CC2)(CCC5C3CC=C6C5(C(=O)CC(OC7OC(C(O)C(O)C7O)CO)C6)C)C</smiles> <smiles>O1C23C(C(O)(C1(C4OC(=O)C(=C(C4)C)C)C)CC2)(CCC5C3CC=C6C5(C(=O)CC(OC7OC(C(O)C(O)C7O)CO)C6)C)C</smiles> is Coagulin R 3-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as withanolide .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(OC4OC(C(O)C(O)C4O)C(O)=O)=C(O)C=C(O)C3C2=O)C5=CC(O)=C(O)C=C5)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(OC4OC(C(O)C(O)C4O)C(O)=O)=C(O)C=C(O)C3C2=O)C5=CC(O)=C(O)C=C5)CO</smiles> is Gossypetin 8-glucuronide 3-glucoside. It is also related to or classified as glucosiduronic acid , flavonoids .


The molecule <smiles>O1C(C(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C1OC4=C(OC=5C(C4=O)=C(O)C=C(O)C5)C6=CC=C(O)C=C6)C</smiles> <smiles>O1C(C(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C1OC4=C(OC=5C(C4=O)=C(O)C=C(O)C5)C6=CC=C(O)C=C6)C</smiles> is 2'',3''-Di-O-p-coumaroylafzelin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O=C1O[C@@H](CC=2C1=C(O)C3=C(O)C(C4=C(O)C=5C(=O)C=C(OC)C(C5C=C4C)=O)=C(OC)C=C3C2)C</smiles> <smiles>O=C1O[C@@H](CC=2C1=C(O)C3=C(O)C(C4=C(O)C=5C(=O)C=C(OC)C(C5C=C4C)=O)=C(OC)C=C3C2)C</smiles> is Xanthoradone A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCC(N)=O</smiles> <smiles>CCCCCCCCCCCC(N)=O</smiles> is A fatty amide of  lauric acid. It has the role of metabolite . Its functional parent is dodecanoic acid . It is also related to or classified as primary fatty amide  .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkos#30-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>O.[Cl-].[Cl-].CCO.[H][C@@]12[C@@H](C)c3cccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@]1([H])[C@H]2O.[H][C@@]12[C@@H](C)c3cccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@]1([H])[C@H]2O</smiles> <smiles>O.[Cl-].[Cl-].CCO.[H][C@@]12[C@@H](C)c3cccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@]1([H])[C@H]2O.[H][C@@]12[C@@H](C)c3cccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@]1([H])[C@H]2O</smiles> is the hemiethanolate hemihydrate of doxycycline hydrochloride. A semi-synthetic tetracycline antibiotic, it is used to inhibit bacterial protein synthesis and treat non-gonococcal urethritis and cervicitis, exacerbations of bronchitis in patients with chronic obstructive pulmonary disease (COPD), and adult periodontitis. It has the role of antibacterial drug . It is also related to or classified as hydrate .


The molecule <smiles>[Cl-].[H][C@@]12[C@@H](C)c3cccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@]1([H])[C@H]2O</smiles> <smiles>[Cl-].[H][C@@]12[C@@H](C)c3cccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@]1([H])[C@H]2O</smiles> is the hydrochloride salt of doxycycline. It has the role of geroprotector . It is also related to or classified as hydrochloride .


The molecule <smiles>COCCOC(=O)C1=C(C)NC2=C(C1C1=CC=CC(O)=C1)C(=O)CC(C2)C1=CC=CC=C1OC</smiles> <smiles>COCCOC(=O)C1=C(C)NC2=C(C1C1=CC=CC(O)=C1)C(=O)CC(C2)C1=CC=CC=C1OC</smiles> is A quinolone that is 4,6,7,8-tetrahydroquinolin-5(1H)-one substituted by methyl, (2-methoxyethoxy)carbonyl, 3-hydroxyphenyl, and 2-methoxyphenyl groups at positions 2, 3, 4, and 7, respectively. It is a Hedgehog signaling pathway inhibitor. It has the role of Hedgehog signaling pathway inhibitor . It has the role of antineoplastic agent .   It is also related to or classified as phenols  . It is also related to or classified as enoate ester  . It is also related to or classified as ether  . It is also related to or classified as quinolone , monomethoxybenzene .


The molecule <smiles>BrC1=C(OC2=C(Br)C(=C(Br)C(=C2)O)C)C(Br)=C(C)C(=C1O)Br</smiles> <smiles>BrC1=C(OC2=C(Br)C(=C(Br)C(=C2)O)C)C(Br)=C(C)C(=C1O)Br</smiles> is 4,6,2',4',6'-Pentabromo-3,3'-dihydroxy-5,5'-dimethyldiphenyl Ether.  It is also related to or classified as organobromine compound  . It is also related to or classified as aromatic ether .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is coA ester of bkos#30. It is also related to or classified as organic molecular entity .


The molecule <smiles>NC(Cc1ccc(O)c(F)c1)C(O)=O</smiles> <smiles>NC(Cc1ccc(O)c(F)c1)C(O)=O</smiles> is 3-fluorotyrosine. Its functional parent is tyrosine . It is also related to or classified as fluorophenol , fluoroamino acid , tyrosine derivative , non-proteinogenic alpha-amino acid .


The molecule <smiles>[H]OS(=O)(=O)SS(=O)(=O)O[H]</smiles> <smiles>[H]OS(=O)(=O)SS(=O)(=O)O[H]</smiles> is trithionic acid. It is a conjugate acid of trithionate(1-) . It is also related to or classified as sulfur oxoacid .


The molecule <smiles>O1[C@@]23[C@]([C@]4([C@]([C@]5([C@@]([C@](CC5)([C@@H](C/C=C/C(OC)(C)C)C)[H])(CC4)C)C)(C=C2)[H])C1)(CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@@H](O)[C@H]6O)CO)C3(C)C)[H]</smiles> <smiles>O1[C@@]23[C@]([C@]4([C@]([C@]5([C@@]([C@](CC5)([C@@H](C/C=C/C(OC)(C)C)C)[H])(CC4)C)C)(C=C2)[H])C1)(CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@@H](O)[C@H]6O)CO)C3(C)C)[H]</smiles> is Momordicoside G.  It is also related to or classified as glycoside  . It is also related to or classified as cucurbitacin .


The molecule <smiles>O1[C@@]2(OC(C)(C)[C@H]([C@H]2O)C)[C@H]([C@@H]3[C@@]4([C@@]1(C5=C(C(=C(OC)C=C5)C)CC4)CC3)C)C</smiles> <smiles>O1[C@@]2(OC(C)(C)[C@H]([C@H]2O)C)[C@H]([C@@H]3[C@@]4([C@@]1(C5=C(C(=C(OC)C=C5)C)CC4)CC3)C)C</smiles> is Blazeispirol C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCC(=O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCC(=O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkos#30. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1(CC(C([C@]2([C@]1([C@@]3([C@@]([C@@H](C2)O)(C=4[C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](O[C@H]5OC(C)=O)[C@H]6C(C)(C)O6)[H])C)C)[H])C)[H])(C)C)=O)OC(C)=O</smiles> <smiles>C1(CC(C([C@]2([C@]1([C@@]3([C@@]([C@@H](C2)O)(C=4[C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](O[C@H]5OC(C)=O)[C@H]6C(C)(C)O6)[H])C)C)[H])C)[H])(C)C)=O)OC(C)=O</smiles> is (21S)-1,21-diacetoxy-apo-melianone.  It is also related to or classified as epoxide  . It is also related to or classified as acetate ester  . It is also related to or classified as tetracyclic triterpenoid , organic heterohexacyclic compound .


The molecule <smiles>O=C(O)CC=1C2=C(C=CC=C2)N(C1)C3OC(C(O)C(C3O)O)CO</smiles> <smiles>O=C(O)CC=1C2=C(C=CC=C2)N(C1)C3OC(C(O)C(C3O)O)CO</smiles> is 1-(1-b-Glucopyranosyl)-1H-indole-3-acetic acid. It is also related to or classified as N-glycosyl compound  . It is also related to or classified as indoles .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkos#28-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>O1C23C(C4(C(C5(C(C(CC5)C(C/C=C/C(O)(C)C)C)(CC4)C)C)C=C2)C1OC)CCC(OC6OC(C(O)C(O)C6O)CO)C3(C)C</smiles> <smiles>O1C23C(C4(C(C5(C(C(CC5)C(C/C=C/C(O)(C)C)C)(CC4)C)C)C=C2)C1OC)CCC(OC6OC(C(O)C(O)C6O)CO)C3(C)C</smiles> is Goyaglycoside a.  It is also related to or classified as glycoside  . It is also related to or classified as cucurbitacin .


The molecule <smiles>[H][C@@]12C[C@@H](O)CN1C(=O)[C@@H](NC(=O)[C@H](C[C@@H](O)[C@H](NC(=O)[C@]1([H])[C@@H](O)[C@@H](C)CN1C(=O)[C@@H](NC(=O)[C@@H](NC2=O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@@H](C)O)OCC[N+](C)(C)C)NC(=O)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=C(OCCCCC)C=C1)[C@@H](C)O</smiles> <smiles>[H][C@@]12C[C@@H](O)CN1C(=O)[C@@H](NC(=O)[C@H](C[C@@H](O)[C@H](NC(=O)[C@]1([H])[C@@H](O)[C@@H](C)CN1C(=O)[C@@H](NC(=O)[C@@H](NC2=O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@@H](C)O)OCC[N+](C)(C)C)NC(=O)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=C(OCCCCC)C=C1)[C@@H](C)O</smiles> is A member of the family of echinocandins that inhibits 1,3-beta-D-glucan synthase. It is developed by Cidara Therapeutics and approved for the treatment of candidaemia and invasive candidiasis in patients aged >= 18 years who have limited or no alternative treatment options.  It is also related to or classified as quaternary ammonium ion  . It is also related to or classified as homodetic cyclic peptide , aromatic ether , azamacrocycle , echinocandin , antibiotic antifungal drug .


The molecule <smiles>O(C1=C(O)C(OC)=CC(=C1O)C)C</smiles> <smiles>O(C1=C(O)C(OC)=CC(=C1O)C)C</smiles> is 2,4-dimethoxy-6-methylbenzene-1,3-diol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is coA ester of bkos#28. It is also related to or classified as organic molecular entity .


The molecule <smiles>N[C@H](Cc1ccc(O)c(F)c1)C(O)=O</smiles> <smiles>N[C@H](Cc1ccc(O)c(F)c1)C(O)=O</smiles> is A member of the class of  monofluorobenzenes that is D-tyrosine substituted by a fluoro group at position 3. It is also related to or classified as D-alpha-amino acid  . It is also related to or classified as monofluorobenzenes  . It is also related to or classified as D-tyrosine derivative .


The molecule <smiles>CCCCCCCCCCCCOS([O-])(=O)=O</smiles> <smiles>CCCCCCCCCCCCOS([O-])(=O)=O</smiles> is dodecyl sulfate. It has the role of xenobiotic . It is also related to or classified as organosulfate oxoanion  .


The molecule <smiles>P(=O)(OC[C@@H](O)[C@@H](O)[C@H](O[C@@H](C(=O)O)C)[C@@H](N)C=O)(O)O</smiles> <smiles>P(=O)(OC[C@@H](O)[C@@H](O)[C@H](O[C@@H](C(=O)O)C)[C@@H](N)C=O)(O)O</smiles> is (2R)-2-[(2R,3R,4R,5R)-2-amino-4,5-dihydroxy-1-oxo-6-phosphonooxyhexan-3-yl]oxypropanoic acid. It is also related to or classified as carbohydrate phosphate , monosaccharide derivative .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCC(=O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCC(=O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkos#28. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1</smiles> <smiles>C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1</smiles> is A dication whose structure comprises a pentane backbone linking two 1-methylpyrrolidinium groups; a nicotinic antagonist used as a ganglionic blocking agent in hypertension. It is also related to or classified as organic cation .


The molecule <smiles>NCCc1cc[nH]n1</smiles> <smiles>NCCc1cc[nH]n1</smiles> is pyrazole in which a hydrogen adjacent to one of the nitrogen atoms is substituted by a 2-aminoethyl group. It is a histamine H2-receptor agonist used clinically to test gastric secretory function. It has the role of diagnostic agent . It has the role of histamine agonist . It has the role of gastrointestinal drug . It is also related to or classified as pyrazoles , primary amino compound .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)COC(=O)C5=CC(O)=C(O)C(O)=C5</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)COC(=O)C5=CC(O)=C(O)C(O)=C5</smiles> is Eriodictyol 7-(6-galloylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>Cc1ncc(C[n+]2cccc(CCO)c2C)c(O)n1</smiles> <smiles>Cc1ncc(C[n+]2cccc(CCO)c2C)c(O)n1</smiles> is A pyridinium ion having methyl and 2-hydroxyethyl groups at positions 2 and 3 respectively as well as a 4-hydroxy-2-methylpyrimid-5-ylmethyl attached to the nitrogen. It is also related to or classified as pyridinium ion .


The molecule <smiles>CC(=O)CC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC(=O)CC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an oxo- and hydroxy fatty acyl-CoA whose S-acyl component is derived from 3-hydroxy-5-oxohexanoic acid. It has the role of mouse metabolite . Its functional parent is hexanoyl-CoA . Its functional parent is 3-hydroxy-5-oxohexanoic acid . It is also related to or classified as hydroxy fatty acyl-CoA , oxo-fatty acyl-CoA .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkos#26-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1=CC(C([C@]2([C@]1([C@@]3([C@@]([C@@H](C2)O)(C=4[C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](O[C@H]5OC(C)=O)[C@H]6C(C)(C)O6)[H])C)C)[H])C)[H])(C)C)=O</smiles> <smiles>C1=CC(C([C@]2([C@]1([C@@]3([C@@]([C@@H](C2)O)(C=4[C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](O[C@H]5OC(C)=O)[C@H]6C(C)(C)O6)[H])C)C)[H])C)[H])(C)C)=O</smiles> is epi-neemfruitin B.  It is also related to or classified as epoxide  . It is also related to or classified as acetate ester  . It is also related to or classified as tetracyclic triterpenoid , organic heterohexacyclic compound .


The molecule <smiles>[H][C@@]12CCC(=O)[C@@]1(C)CCC1=C2C=CC2=CC(O)=CC=C12</smiles> <smiles>[H][C@@]12CCC(=O)[C@@]1(C)CCC1=C2C=CC2=CC(O)=CC=C12</smiles> is A 3-hydroxy steroid that is estrone which carries two double bonds at positions 6 and 8. It is found in the urine of pregnant mare's and extensively used for estrogen replacement therapy in postmenopausal women. It has the role of antioxidant . It has the role of mammalian metabolite . It is also related to or classified as 17-oxo steroid  . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>OC1C(C2(C(C3C(C(=O)C2)(C4C(=CC3)C(C(=O)C(OC5OC(C(O)C(O)C5O)CO)=C4)(C)C)C)(C1)C)C)C(O)(C)C(=O)/C=C/C(O)(C)C</smiles> <smiles>OC1C(C2(C(C3C(C(=O)C2)(C4C(=CC3)C(C(=O)C(OC5OC(C(O)C(O)C5O)CO)=C4)(C)C)C)(C1)C)C)C(O)(C)C(=O)/C=C/C(O)(C)C</smiles> is Cucurbitacin I 2-glucoside.  It is also related to or classified as glycoside  . It is also related to or classified as cucurbitacin .


The molecule <smiles>O=C(O)C1=C(OC)C(=CC=C1OC2=C(O)C=C(C)C=C2C(OC)OC)[C@@H](O)CC(C)C</smiles> <smiles>O=C(O)C1=C(OC)C(=CC=C1OC2=C(O)C=C(C)C=C2C(OC)OC)[C@@H](O)CC(C)C</smiles> is (S)-tenellic acid B dimethyl acetal. It is also related to or classified as aromatic ether .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is coA ester of bkos#26. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(=O)CC(O)CC([O-])=O</smiles> <smiles>CC(=O)CC(O)CC([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxy-5-oxohexanoic acid obtained by deprotonation of the carboxy group. Its functional parent is hexanoate . It is also related to or classified as 5-oxo monocarboxylic acid anion , hydroxy monocarboxylic acid anion .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCC(=O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCC(=O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkos#26. It is also related to or classified as organic molecular entity .


The molecule <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)nc1N</smiles> <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)nc1N</smiles> is conjugate base of 5-methyldeoxycytidine 5'-(trihydrogen diphosphate). It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CSSCC=C(C)C</smiles> <smiles>CSSCC=C(C)C</smiles> is an organic disulfide that is 3-methylbut-2-ene-1-thiol in which the thiol group is replaced by a methyldisulfanediyl group. It is a flavouring agent. It has the role of flavouring agent . Its functional parent is 3-Methyl-2-butene-1-thiol . It is also related to or classified as organic disulfide  . It is also related to or classified as olefinic compound .


The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1[C@H](CC)C)C(C)C</smiles> <smiles>O=C1N[C@H](C(=O)N[C@H]1[C@H](CC)C)C(C)C</smiles> is (3S,6S)-3-[(2S)-butan-2-yl]-6-propan-2-ylpiperazine-2,5-dione. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkos#24-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCOP(=O)(Sc1ccccc1)Sc1ccccc1</smiles> <smiles>CCOP(=O)(Sc1ccccc1)Sc1ccccc1</smiles> is an organic thiophosphate that is the O-ethyl-S,S-diphenyl ester of phosphorodithioic acid.  Used to control a variety of fungal diseases on rice including blast, ear blight and stem rot. Edifenphos is moderately toxic to mammals and fish but poses more of a risk to aquatic invertebrates. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of neurotoxin . It has the role of phospholipid biosynthesis inhibitor . It has the role of antifungal agrochemical . It is also related to or classified as organic thiophosphate .


The molecule <smiles>CC(=O)N[C@H]1[C@H](OC[C@H]([NH3+])C([O-])=O)O[C@H](CO)[C@H](O)[C@@H]1OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](OC[C@H]([NH3+])C([O-])=O)O[C@H](CO)[C@H](O)[C@@H]1OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is zwitterionic form of O-(3-O-D-galactosyl-N-acetyl-beta-D-galactosaminyl)-L-serine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>O=C1C2=C3OC(=CC(C3=C(O)C=C2C(=O)C=4C1=C(O)C(=CC4)C5OC(C(OC6OC(C(O)C(C6)OC)C)C(C5)(NC)C)C)=O)C7(OC7C)C</smiles> <smiles>O=C1C2=C3OC(=CC(C3=C(O)C=C2C(=O)C=4C1=C(O)C(=CC4)C5OC(C(OC6OC(C(O)C(C6)OC)C)C(C5)(NC)C)C)=O)C7(OC7C)C</smiles> is Altromycin H. It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .


The molecule <smiles>O=C(Oc1ccccc1)Oc1ccccc1</smiles> <smiles>O=C(Oc1ccccc1)Oc1ccccc1</smiles> is A carbonate ester that is the diphenyl ester of carbonic acid. It is also related to or classified as carbonate ester .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is coA ester of bkos#24. It is also related to or classified as organic molecular entity .


The molecule <smiles>O([C@H]1[C@H](OC)[C@@H](OC)[C@@H](OC1)OC2=C3C(=C(C=4C2=CC(OC)=C(OC)C4)C5=CC=6OCOC6C=C5)C(OC3)=O)[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO</smiles> <smiles>O([C@H]1[C@H](OC)[C@@H](OC)[C@@H](OC1)OC2=C3C(=C(C=4C2=CC(OC)=C(OC)C4)C5=CC=6OCOC6C=C5)C(OC3)=O)[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO</smiles> is Ramontoside. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


The molecule <smiles>O=C(O[C@@H](CC(=O)O)C)C1=C(O)C=C(OC)C=C1C[C@H](OC(=O)C[C@H](OC(=O)C2=C(O)C=C(O)C=C2C[C@H](OC(=O)C[C@H](O)CO)C)C)C</smiles> <smiles>O=C(O[C@@H](CC(=O)O)C)C1=C(O)C=C(OC)C=C1C[C@H](OC(=O)C[C@H](OC(=O)C2=C(O)C=C(O)C=C2C[C@H](OC(=O)C[C@H](O)CO)C)C)C</smiles> is Calcaride D. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCC(=O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCC(=O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkos#24. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CCC(=O)O2</smiles> <smiles>C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CCC(=O)O2</smiles> is Estrololactone. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC</smiles> <smiles>COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC</smiles> is A propanolamine that is 3-aminopropane-1,2-diol in which the hydrogen of the primary hydroxy group is substituted by 3-methylphenyl and one of the hydrogens attached to the nitrogen is substituted by 2-(3,4-dimethoxyphenyl)ethyl. A beta1 adrenoceptor antagonist, it has been shown to be as effective as other beta-blockers for the treatment of angina pectoris and hypertension. It has the role of beta-adrenergic antagonist . It has the role of antihypertensive agent . It has the role of anti-arrhythmia drug . It has the role of calcium channel blocker . It is also related to or classified as propanolamine  .


The molecule <smiles>O([C@@H]1C([C@@]2([C@](C3[C@@](CC2)([C@@]4(C(=CC3OC)C(C(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC4)(C)C)[H])C)(C1)C)C)C(CCC=C(C)C)C)[C@@H]6O[C@@H]([C@@H](O)[C@@H](O)[C@H]6O)CO</smiles> <smiles>O([C@@H]1C([C@@]2([C@](C3[C@@](CC2)([C@@]4(C(=CC3OC)C(C(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC4)(C)C)[H])C)(C1)C)C)C(CCC=C(C)C)C)[C@@H]6O[C@@H]([C@@H](O)[C@@H](O)[C@H]6O)CO</smiles> is Hebevinoside X.  It is also related to or classified as glycoside  . It is also related to or classified as cucurbitacin .


The molecule <smiles>O(C1=C(C(C#CC(=C)C)=C(O)C=C1)CO)C</smiles> <smiles>O(C1=C(C(C#CC(=C)C)=C(O)C=C1)CO)C</smiles> is 2-hydroxy-5-methoxy-6-(3-methylbut-3-en-1-ynyl)benzylalcohol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkos#22-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>O=C1C=CC2OC2CCC(=CC3C14C(=O)NC(C4C(C)C(=C3)C)CC(C)C)C</smiles> <smiles>O=C1C=CC2OC2CCC(=CC3C14C(=O)NC(C4C(C)C(=C3)C)CC(C)C)C</smiles> is Aspochalasin G. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .