The molecule <smiles>CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@@H](CCCCCCCCCCCCCCC)O)O)O)OS(=O)(=O)O)OC(=O)CCCCCCCCCCCCCCC)OC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@@H](CCCCCCCCCCCCCCC)O)O</smiles> is the principal sulfolipid class of virulent human Mycobacterium tuberculosis strain H(37)Rv. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose. It is a conjugate acid of a sulfolipid-1(1-).


The molecule <smiles>C[C@H]1C(=O)[C@@H](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O</smiles> is a dTDP-sugar having 4-dehydro-2,6-dideoxy-beta-L-glucose as the sugar component. It is a dTDP-sugar and a secondary alpha-hydroxy ketone. It derives from a dTDP-L-glucose.


The molecule <smiles>CS(=O)(=O)O.C1CCC(CC1)C2=CC3=C(C=C2)N4CCN[C@H]5C4=C3CCC5</smiles> is a methanesulfonate (mesylate) salt prepared from equimolar amounts of (R)-tetrindole and methanesulfonic acid. It contains a (R)-tetrindole(1+). It is an enantiomer of a (S)-tetrindole mesylate.


The molecule <smiles>CC1=C(C(OC2=C1C=CC(=C2)OC(=O)C)(C)C)C3=CC=C(C=C3)F</smiles> is a member of the class of chromenes that is 2H-1-benzopyran-7-ol acetate substituted by methyl groups at positions 2, 2 and 4 and a 4-fluorophenyl group at position 3 respectively. It is a member of monofluorobenzenes, an acetate ester and a member of chromenes.


The molecule <smiles>CCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)CCl</smiles> is the 17-O-propionate ester of clobetasol. A potent corticosteroid, it is used to treat various skin disorders, including exzema and psoriasis. It has a role as an anti-inflammatory drug. It is an 11beta-hydroxy steroid, a 20-oxo steroid, a glucocorticoid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a chlorinated steroid. It derives from a clobetasol and a propionic acid.


The molecule <smiles>CC(=O)NC1=CC=CC=C1C(=O)[O-]</smiles> is an amidobenzoate consisting of anthranilate carrying an N-acetyl group. It derives from an anthranilate. It is a conjugate base of a N-acetylanthranilic acid.


The molecule <smiles>C(=O)([O-])P(=O)([O-])[O-]</smiles> is the trianion resulting from the removal of three protons from phosphonoformic acid. It is a conjugate base of a phosphonoformic acid and a phosphonoformate(2-).


The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C</smiles> is a retinol in which all four exocyclic double bonds have E- (trans-) geometry. It has a role as a human metabolite and a mouse metabolite. It is a retinol and a primary allylic alcohol.


The molecule <smiles>CCCCCCCC/C=C\\C/C=C\\CCCCC(=O)[O-]</smiles> is an octadecadienoate obtained by deprotonation of the carboxy group of (6Z,9Z)-octadecadienoic acid; major species at pH 7.3. It is a conjugate base of a (6Z,9Z)-octadecadienoic acid.


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO)O)NC(=O)C)CO)O)NC(=O)C)CO)O)O</smiles> is an amino pentasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-DD-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-DD-glucosamine residues linked respectively (2->3), (1->3), (1->3) and (1->3). It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>[Br-].[Br-].C1(=CC=C[N+](=C1)C)OC(N(CCCCCCN(C(OC=2C=[N+](C=CC2)C)=O)C)C)=O</smiles> <smiles>[Br-].[Br-].C1(=CC=C[N+](=C1)C)OC(N(CCCCCCN(C(OC=2C=[N+](C=CC2)C)=O)C)C)=O</smiles> is an organic bromide salt of distigmine. It is an anticholinesterase drug used for the treatment of myasthenia gravis and postoperative urinary retention. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It is also related to or classified as pyridinium salt , organic bromide salt .


The molecule <smiles>O=C1NC2=CC=CC=C2C1=C1NC2=C(C=CC=C2)C1=O</smiles> <smiles>O=C1NC2=CC=CC=C2C1=C1NC2=C(C=CC=C2)C1=O</smiles> is A member of the class of indolones that is 1,3-dihydro-2H-indol-2-one substituted by a 3-oxo-1,3-dihydro-2H-indol-2-ylidene group at position 3. It is the active component of Dang Gui Long Hui Wan, which has been used in traditional Chinese medicine to treat inflammatory diseases and chronic myeloid leukemia. It has the role of autophagy inducer . It has the role of geroprotector . It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It has the role of antipsoriatic . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of aryl hydrocarbon receptor agonist . It has the role of plant metabolite . It has the role of Wnt signalling inhibitor . It is also related to or classified as indolones , bisindole .


The molecule <smiles>C1([C@H](CCC1=O)CC(N[C@H](C([O-])=O)[C@H](CC)C)=O)C/C=C\CC</smiles> <smiles>C1([C@H](CCC1=O)CC(N[C@H](C([O-])=O)[C@H](CC)C)=O)C/C=C\CC</smiles> is an N-jasmonyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N-[(3R)-jasmonyl]-L-isoleucine; major species at pH 7.3. It is also related to or classified as N-jasmonyl-L-alpha-amino acid anion  .


The molecule <smiles>O=C(C=C)NC1C=C(C2=C(C=3C=NC=4C=CC=CC4C3)C=5C(=NC=NC5N2C1)N)C</smiles> <smiles>O=C(C=C)NC1C=C(C2=C(C=3C=NC=4C=CC=CC4C3)C=5C(=NC=NC5N2C1)N)C</smiles> is A member of the class of acrylamides that is (8S)-6-methyl-5-(quinolin-3-yl)-8,9-dihydropyrimido[5,4-b]indolizine-4,8-diamine in which the amino group at position 8S is substituted by an acryloyl group. It a covalent epidermal growth factor receptor inhibitor that targets exon 20 insertion mutations. It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of epidermal growth factor receptor antagonist . It is also related to or classified as secondary carboxamide  . It is also related to or classified as acrylamides , quinolines , organic heterotricyclic compound , aromatic amine , primary amino compound .


The molecule <smiles>OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A phosphorylated mannosylinositol compound which constitutes the head group of some mannosylinositol phosphorylceramides (the MIPCs), and is a product of their catabolism. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is mannosylinositol phosphorylceramide . It is a conjugate acid of mannose-1D-myo-inositol 1-phosphate(2-) . It is also related to or classified as myo-inositol monophosphate derivative .


The molecule <smiles>COC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O</smiles> is a trimethoxyflavone that is quercetagetin methylated at position 6. It has a role as a metabolite, an antioxidant, an analgesic, an EC 1.1.1.21 (aldehyde reductase) inhibitor and a lipoxygenase inhibitor. It is a member of flavonols, a pentahydroxyflavone and a monomethoxyflavone. It derives from a quercetagetin.


The molecule <smiles>[Na+].CC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)[N-]C(=O)C3=NC2=C1</smiles> <smiles>[Na+].CC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)[N-]C(=O)C3=NC2=C1</smiles> is the organic sodium salt of riboflavin. It is also related to or classified as vitamin B2 , organic sodium salt .


The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)C=O)O)C</smiles> is a C21-steroid that is cortisone in which the 21-hydroxy group has been oxidised to the corresponding aldehyde. It is a 21-oxo steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a C21-steroid, an 11-oxo steroid, a steroid aldehyde and a tertiary alpha-hydroxy ketone. It derives from a progesterone. It derives from a hydride of a 5alpha-pregnane.


The molecule <smiles>C1CC(=O)[C@@H]2[C@@H]1[C@@H](C(=O)CC2)CCC(=O)O</smiles> is a dioxo monocarboxylic acid that consists of hydrindane bearing two oxo substituents at positions 1 and 5 and a 2-carboxyethyl substituent at position 4 (3aS,4S,7aS-diastereomer). It has a role as a bacterial metabolite. It is a dioxo monocarboxylic acid, a diketone and a carbobicyclic compound. It derives from a hydride of a hydrindane.


The molecule <smiles>C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C)OC</smiles> <smiles>C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C)OC</smiles> is LSM-39757. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>NCCCC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1=CN=CN1)C(O)=O</smiles> <smiles>NCCCC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1=CN=CN1)C(O)=O</smiles> is A tetrapeptide composed of L-asparagine, L-lysine and two L-histidine units joined in sequence by peptide linkages. Its functional parent is L-histidine . Its functional parent is L-asparagine . Its functional parent is L-lysine . It is also related to or classified as tetrapeptide  .


The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@@H](N[C@H]3CO)CNC(=O)C4=CC(=CC=C4)F</smiles> <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@@H](N[C@H]3CO)CNC(=O)C4=CC(=CC=C4)F</smiles> is N-[[(2R,3S,4R)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-3-fluorobenzamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[C@@H]1([C@H](CCC1=O)CC(N[C@H](C([O-])=O)[C@H](CC)C)=O)C/C=C\CC</smiles> <smiles>[C@@H]1([C@H](CCC1=O)CC(N[C@H](C([O-])=O)[C@H](CC)C)=O)C/C=C\CC</smiles> is an N-jasmonyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N-[(+)-7-isojasmonyl]-L-isoleucine; major species at pH 7.3. It is also related to or classified as N-[(3R)-jasmonyl]-L-isoleucinate  . It is also related to or classified as N-jasmonyl-L-alpha-amino acid anion  .


The molecule <smiles>OP(OCCC[C@H](CCC[C@H](CCC[C@H](CCC[C@H](CCC[C@H](CCCCCCC)C)C)C)C)C)(=O)O</smiles> <smiles>OP(OCCC[C@H](CCC[C@H](CCC[C@H](CCC[C@H](CCC[C@H](CCCCCCC)C)C)C)C)C)(=O)O</smiles> is A C32 phosphomycoketide in which all five stereocentres have S-configuration. Its functional parent is C32 mycoketide . It is a conjugate acid of phosphomycoketide C32(2-) . It is also related to or classified as C32 phosphomycoketide  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C</smiles> is a cholesterol ester derived obtained by formal condensation of the carboxy group of nonadecanoic acid with the 3-hydroxy group of cholesterol. It has a role as a human blood serum metabolite. It derives from a nonadecanoic acid.


The molecule <smiles>OC(=O)CN(C(CN(CC(O)=O)CC(O)=O)CC1=CC=C(NCCCCCN2C(=O)C=CC2=O)C=C1)CC(O)=O</smiles> <smiles>OC(=O)CN(C(CN(CC(O)=O)CC(O)=O)CC1=CC=C(NCCCCCN2C(=O)C=CC2=O)C=C1)CC(O)=O</smiles> is 1-(4-(5-Maleimidopentyl)aminobenzyl)ethylenediaminetetraacetic acid. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is 4,4,4-trifluoro-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4,4,4-trifluoro-1-oxobutyl)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(=CC=C1C(O)[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C=C3)\C(\N=CN4)=N\OC)O)O)Cl)Cl</smiles> <smiles>C1=C(C(=CC=C1C(O)[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C=C3)\C(\N=CN4)=N\OC)O)O)Cl)Cl</smiles> is rT382 (PRT-382) is a potent, selective and SAM-competitive PRMT5 inhibitor in filtration binding assays with recombinant human PRMT5/MEP50 and histone H2A as the protein substrate. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A mannose phosphate consisting of beta-D-mannose having a (4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl)phosphate group at position 1. It is a conjugate acid of beta-D-mannosyl C32-phosphomycoketide(1-) . It is also related to or classified as beta-D-mannosyl 4,8,12,16,20-pentamethylheptacosyl phosphate  . It is also related to or classified as mannose phosphate .


The molecule <smiles>C[C@H](C(=O)O)O</smiles> is an optically active form of lactic acid having (R)-configuration. It has a role as an Escherichia coli metabolite and a human metabolite. It is a conjugate acid of a (R)-lactate. It is an enantiomer of a (S)-lactic acid.


The molecule <smiles>N[C@H](Cc1c[n-]cn1)C([O-])=O</smiles> <smiles>N[C@H](Cc1c[n-]cn1)C([O-])=O</smiles> is the D-enantiomer of histidinate(2-). It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as histidinate(2-)  .


The molecule <smiles>CCOC(=O)[C@@H](CCCNC(N)=N)NC(=O)c1ccccc1</smiles> <smiles>CCOC(=O)[C@@H](CCCNC(N)=N)NC(=O)c1ccccc1</smiles> is Bz-Arg-OEt.  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as carboxylic ester  . It is also related to or classified as guanidines , L-arginine derivative .


The molecule <smiles>C1CCN2[C@@H](CN(C1)C(=O)CN3CCOCC3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)Br</smiles> <smiles>C1CCN2[C@@H](CN(C1)C(=O)CN3CCOCC3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)Br</smiles> is 1-[(8R,9R,10R)-9-(4-bromophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(4-morpholinyl)ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>S(OC1C(O)(O)C23N(C1)C(=[N+]([O-])C(C3N=C(N2)N)COC(=O)NS(O)(=O)=O)N)(O)(=O)=O</smiles> <smiles>S(OC1C(O)(O)C23N(C1)C(=[N+]([O-])C(C3N=C(N2)N)COC(=O)NS(O)(=O)=O)N)(O)(=O)=O</smiles> is Protogonyautoxin 3. It has the role of marine metabolite . It is also related to or classified as organic heterotricyclic compound .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> is N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1(C(CCC1=O)CC([O-])=O)C/C=C\CC</smiles> <smiles>C1(C(CCC1=O)CC([O-])=O)C/C=C\CC</smiles> is A 5-oxo monocarboxylic acid anion obtained by deprotonation of the carboxy group of any diastereomer of jasmonic acid; major species at pH 7.3. It has the role of jasmonates . It is also related to or classified as 5-oxo monocarboxylic acid anion .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H](CO)O)O[C@@H]5[C@@H](CC(O[C@@H]5[C@@H](CO)O)(C(=O)O)O)O)O)[C@H](CO)O)O)O)CO)O)O</smiles> is a branched amino pentasaccharide consisting of a trisaccharide chain of beta-D-glucose, L-glycero-alpha-D-manno-heptose (Hep) and 3-deoxy-D-manno-oct-2-ulose (Kdo) residues linked in a (1->4), (1->5) sequence, to the Hep residue of which is linked (1->3) an N-acetyl-alpha-D-glucosaminyl-(1->2)-L-glycero-alpha-D-manno-heptosyl side-chain. lpt3 and and galE mutant of the core oligosaccharide of Neisseria meningitidis.


The molecule <smiles>CN(C[C@@H]1[C@H]([C@@H](N1C(=O)CC2=CN=CC=C2)CO)C3=CC=CC=C3)C(=O)COC</smiles> <smiles>CN(C[C@@H]1[C@H]([C@@H](N1C(=O)CC2=CN=CC=C2)CO)C3=CC=CC=C3)C(=O)COC</smiles> is N-[[(2S,3R,4R)-4-(hydroxymethyl)-1-[1-oxo-2-(3-pyridinyl)ethyl]-3-phenyl-2-azetidinyl]methyl]-2-methoxy-N-methylacetamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@@H]1O)[C@@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@@H]1O)[C@@H](O)CO</smiles> is A branched amino octasaccharide consisting of a linear hexasaccharide comprising two N-acetyl-alpha-neuraminic acid residues, a beta-D-galactose residue, two L-glycero-alpha-D-manno-heptose (L-alpha-D-Hep) residues and a 3-deoxy-alpha-D-manno-oct-2-ulose (alpha-Kdo) residue linked in sequence (2->8), (2->3), (1->3),(1->3), (1->3) and (1->5), to the L-alpha-D-Hep residue proximal to the reducing end is also linked (1->4) a beta-D-glucose residue, while the alpha-Kdo residue also carries a second alpha-Kdo residue linked (2->-4). One of a number of chemoenzymatically synthesised oligosaccharides composed of the inner core oligosaccharide of Campylobacter jejuni extended by various ganglioside mimics. It is also related to or classified as amino octasaccharide .


The molecule <smiles>[C@@H]1([C@H](CCC1=O)CC([O-])=O)C/C=C\CC</smiles> <smiles>[C@@H]1([C@H](CCC1=O)CC([O-])=O)C/C=C\CC</smiles> is A jasmonate anion resulting from the removal of a proton from the carboxy group of (+)-7-isojasmonic acid. The major species at pH 7.3. It is also related to or classified as jasmonic acid anion  . It is also related to or classified as Jasmonate derivatives .


The molecule <smiles>O=C(NCCCC(=O)O)C1=CC(O)=C(O)C=C1</smiles> <smiles>O=C(NCCCC(=O)O)C1=CC(O)=C(O)C=C1</smiles> is Peniamidone D. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>NC(CCC(=O)NC(CSSCC(NC(=O)CCC(N)C(O)=O)C(O)=O)C(O)=O)C(O)=O</smiles> <smiles>NC(CCC(=O)NC(CSSCC(NC(=O)CCC(N)C(O)=O)C(O)=O)C(O)=O)C(O)=O</smiles> is the dimer obtained by formal oxidative coupling of gamma-glutamylcystine. It is a conjugate acid of bis-gamma-glutamylcystinate(2-) . It is also related to or classified as gamma-glutamylcysteine .


The molecule <smiles>C[C@H]1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O</smiles> is an optically active form of ofloxacin having (S)-configuration; an inhibitor of bacterial topoisomerase IV and DNA gyrase It has a role as a DNA synthesis inhibitor, an antibacterial drug and a topoisomerase IV inhibitor. It is an ofloxacin, a quinolone antibiotic and a fluoroquinolone antibiotic.


The molecule <smiles>[H]O[As]([H])([H])=O</smiles> <smiles>[H]O[As]([H])([H])=O</smiles> is arsinic acid. It is a conjugate acid of arsinate . It is also related to or classified as arsenic oxoacid .


The molecule <smiles>COc1c(O)cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c1O</smiles> <smiles>COc1c(O)cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c1O</smiles> is A dimethoxyflavone that is the 3,6-dimethyl ether derivative of  quercetagetin. It has the role of plant metabolite . Its functional parent is quercetagetin .  It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as dimethoxyflavone .


The molecule <smiles>Oc1cccc(F)c1O</smiles> <smiles>Oc1cccc(F)c1O</smiles> is A catechol bearing an additional fluoro substituent at position 3. It has the role of fungal xenobiotic metabolite . It has the role of bacterial xenobiotic metabolite .  It is also related to or classified as catechols  . It is also related to or classified as monofluorobenzenes  . It is also related to or classified as fluorophenol .


The molecule <smiles>C=1(C(=C(C2=C(C1C)COC2=O)O)C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)O</smiles> <smiles>C=1(C(=C(C2=C(C1C)COC2=O)O)C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)O</smiles> is 4-farnesyl-3,5-dihydroxy-6-methylphthalide. Its functional parent is 2-benzofuran-1(3H)-one . It is also related to or classified as 2-benzofurans .


The molecule <smiles>C1CCC(C1)(C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@H]3CO)CC5=CN=CN=C5)O</smiles> <smiles>C1CCC(C1)(C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@H]3CO)CC5=CN=CN=C5)O</smiles> is 1-[2-[4-[(8S,9S,10R)-10-(hydroxymethyl)-6-(5-pyrimidinylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]-1-cyclopentanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O[N+]([O-])=O.Clc1ccc(CO[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1</smiles> <smiles>O[N+]([O-])=O.Clc1ccc(CO[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1</smiles> is an organic nitrate salt prepared from equimolar amounts of (S)-econazole and nitric acid. It is also related to or classified as organic nitrate salt .


The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC</smiles> is an N-acyl-beta-D-galactosylsphingosine having a sulfo group at the 3-position on the galactose ring and (15Z)-tetracos-15-enoyl as the N-acyl group. It has the role of epitope . It is a conjugate acid of 1-(3-O-sulfo-beta-D-galactosyl)-N-[(15Z)-tetracos-15-enoyl]sphingosine(1-) . It is also related to or classified as galactosylceramide sulfate  . It is also related to or classified as N-acyl-beta-D-galactosylsphingosine  .


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)O</smiles> is a trans-2-enoyl-CoA that is the S-sinapoyl derivative of coenzyme A. It is a trans-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A. It is a conjugate acid of a sinapoyl-CoA(4-).


The molecule <smiles>O=S(=N)(C)CC=1C=CC=C(C1)NC2=NC=NC(=N2)C=3C=CC(F)=CC3OC</smiles> <smiles>O=S(=N)(C)CC=1C=CC=C(C1)NC2=NC=NC(=N2)C=3C=CC(F)=CC3OC</smiles> is atuveciclib (BAY-1143572) is a potent and highly selective PTEFb/CDK9 inhibitor with IC50 values of 13 nM for CDK9/CycT and the ratio of IC50 values for CDK2/CDK9 is about 100. Outside the CDK family, It inhibits GSK3 kinase with IC50 values of 45 nM and 87 nM for GSK3a and GSK3b respectively. It is also related to or classified as organic molecular entity .


The molecule <smiles>O=C1NC(=O)C(N1)CC=2C=CC=CC2</smiles> <smiles>O=C1NC(=O)C(N1)CC=2C=CC=CC2</smiles> is an imidazolidine-2,4-dione that is hydantoin substituted by a benzyl group at position 5. It is also related to or classified as benzenes , imidazolidine-2,4-dione .


The molecule <smiles>IC(I)=CC(O)=O</smiles> <smiles>IC(I)=CC(O)=O</smiles> is 3,3-diiodoacrylic acid. Its functional parent is acrylic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@@H]1O)[C@@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@@H]1O)[C@@H](O)CO</smiles> is A branched amino nonasaccharide consisting of a linear pentasaccharide comprising N-acetyl-beta-D-galactosamine, beta-D-galactose, two L-glycero-alpha-D-manno-heptose (L-alpha-D-Hep) residues and a 3-deoxy-alpha-D-manno-oct-2-ulose (alpha-Kdo) residue linked in sequence (1->4), (1->3), (1->3) and (1->5), to the L-alpha-D-Hep residue proximal to the reducing end is also linked (1->4) a beta-D-glucose residue, while the galactose residue also carries an N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminic acid unit via a (2->3) linkage and the alpha-Kdo residue also carries a second alpha-Kdo residue linked (2->-4). One of a number of chemoenzymatically synthesised oligosaccharides composed of the inner core oligosaccharide of Campylobacter jejuni extended by various ganglioside mimics. It is also related to or classified as amino nonasaccharide .


The molecule <smiles>S([O-])(=O)(=O)CCN(C(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@]([C@@H](O)C3)(C[C@H](O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C)[H])C)[H]</smiles> <smiles>S([O-])(=O)(=O)CCN(C(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@]([C@@H](O)C3)(C[C@H](O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C)[H])C)[H]</smiles> is taurohyodeoxycholate(1-). Its functional parent is hyodeoxycholate . It is also related to or classified as bile acid anion .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O)OC[C@@H]3[C@H]([C@@H]([C@@H]([C@H](O3)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)CO[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O)O</smiles> is a branched mannooligosaccharide comprised of eight alpha-D-mannose residues arrangedin the configuration shown. It has a role as an epitope. It is a mannooligosaccharide and an octasaccharide.


The molecule <smiles>CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(O)=O</smiles> <smiles>CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(O)=O</smiles> is the N(alpha)-t-butoxycarbonyl derivative of L-asparagine. It is also related to or classified as L-asparagine derivative .


The molecule <smiles>C[C@@H]1C[C@@H]([C@@H](O)[C@H](O1)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O)[NH+](C)C</smiles> <smiles>C[C@@H]1C[C@@H]([C@@H](O)[C@H](O1)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O)[NH+](C)C</smiles> is A nucleotide-sugar oxoanion that is the conjugate base of dTDP-alpha-D-desosamine, arising from deprotonation of the diphosphate group and protonation of the amino group. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>C[C@@H](C(=O)CCC(C)C)[C@]1([C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)O)C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)OC(=O)C1=CC(=C(C(=C1)OC)OC)OC)OC(=O)C)O</smiles> is a steroid saponin isolated from Ornithogalum thyrsoides and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, a 17-hydroxy steroid, an acetate ester, a benzoate ester, a cholestanoid and a steroid saponin. It derives from a 3,4,5-trimethoxybenzoic acid.


The molecule <smiles>[O]Cl(=O)=O</smiles> <smiles>[O]Cl(=O)=O</smiles> is chlorine trioxide. It is also related to or classified as inorganic radical , chlorine oxide .


The molecule <smiles>C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@]([C@@H]([C@H]2O)O)([C@@]4([H])[C@@](CC3)(C)[C@](CC4)([C@@H](CCC(NCCS([O-])(=O)=O)=O)C)[H])[H])[H])C)[H])O</smiles> <smiles>C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@]([C@@H]([C@H]2O)O)([C@@]4([H])[C@@](CC3)(C)[C@](CC4)([C@@H](CCC(NCCS([O-])(=O)=O)=O)C)[H])[H])[H])C)[H])O</smiles> is the conjugate base of tauro-alpha-muricholic acid obtained by deprotonation of the carboxylic acid function; major species at pH 7.3. It is also related to or classified as bile acid anion .


The molecule <smiles>C[N+]1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)N(C)C.[I-]</smiles> is an organic iodide salt consisting of pyridinium iodide having a methyl substituent at the 1-position and a 4-dimethylaminostyryl substituent at the 4-position. It has a role as a fluorochrome. It is an organic iodide salt and a pyridinium salt. It contains a 4-[4-(dimethylamino)styryl]-N-methylpyridinium.


The molecule <smiles>[O-][N][O-]</smiles> <smiles>[O-][N][O-]</smiles> is dioxidonitrate(.2-). It is also related to or classified as nitrogen oxide , inorganic radical anion .


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


The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)CC(O)=O)[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)CC(O)=O)[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> is Quercetin 3-(6''-malonylneohesperidoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C=CCCCCCCCC(=O)[O-]</smiles> is a medium-chain, unsaturated, straight-chain fatty acid anion and the conjugate base of dec-9-enoic acid (caproleic acid), arising from deprotonation of the carboxylic acid group. It is a medium-chain fatty acid anion, a straight-chain fatty acid anion and an unsaturated fatty acid anion. It is a conjugate base of a dec-9-enoic acid.


The molecule <smiles>CC1=CC(=CC/2=C1NC=C(\C2=N\C=3C=CC=C(C3)OC)C(=N)O)S(C4=CC=CC(=C4)C(N(C)C)=O)(=O)=O</smiles> <smiles>CC1=CC(=CC/2=C1NC=C(\C2=N\C=3C=CC=C(C3)OC)C(=N)O)S(C4=CC=CC(=C4)C(N(C)C)=O)(=O)=O</smiles> is gsk256066 has been used in trials studying the treatment and diagnostic of SAR, Asthma, Mild Asthma, Allergic Rhinitis, and Seasonal Allergic Rhinitis, among others. It is also related to or classified as organic molecular entity .


The molecule <smiles>OC(=NN1C=2C=CC=CC2SC=3C=CC=CC31)CN4CCCCC4</smiles> <smiles>OC(=NN1C=2C=CC=CC2SC=3C=CC=CC31)CN4CCCCC4</smiles> is FD44. It has the role of inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>[H][C@@]12N3CC[C@]11C(Nc4ccccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC</smiles> <smiles>[H][C@@]12N3CC[C@]11C(Nc4ccccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC</smiles> is A monoterpenoid indole alkaloid with cytotoxic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as methyl ester  . It is also related to or classified as organic heteropentacyclic compound , alkaloid ester , monoterpenoid indole alkaloid .


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphate.


The molecule <smiles>OC1=CC=CC(COC(=O)C2=CC=CC=C2)=C1</smiles> <smiles>OC1=CC=CC(COC(=O)C2=CC=CC=C2)=C1</smiles> is A benzoate ester obtained by the formal condensation of the carboxy group benzoic acid with the primary hydroxy group 3-hydroxybenzyl alcohol. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>Clc1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1</smiles> <smiles>Clc1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1</smiles> is A 1-{2-(4-chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl}imidazole that is the (R)-enantiomer of econazole. It is also related to or classified as 1-{2-(4-chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl}imidazole  .


The molecule <smiles>O1C(OCC2OC(OC(=O)/C=C/C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)(C1)CO</smiles> <smiles>O1C(OCC2OC(OC(=O)/C=C/C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)(C1)CO</smiles> is trans-Caffeic acid [apiosyl-(1->6)-glucosyl] ester. Its functional parent is hydroxycinnamic acid . It is also related to or classified as glycoside  .


The molecule <smiles>[Co+3]</smiles> <smiles>[Co+3]</smiles> is cobalt(3+). It has the role of cofactor .  It is also related to or classified as monoatomic trication  . It is also related to or classified as cobalt cation .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 42:0 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and docosanoyl respectively. It derives from an icosanoic acid and a docosanoic acid.


The molecule <smiles>[H][C@@]12CC[C@@]3(C)[C@@]([H])([C@H](O)C[C@@]4([H])\C([C@H](C[C@]34C)OC(C)=O)=C(/CCC=C(C)C)C([O-])=O)[C@@]1(C)CC[C@@H](O)[C@H]2C</smiles> <smiles>[H][C@@]12CC[C@@]3(C)[C@@]([H])([C@H](O)C[C@@]4([H])\C([C@H](C[C@]34C)OC(C)=O)=C(/CCC=C(C)C)C([O-])=O)[C@@]1(C)CC[C@@H](O)[C@H]2C</smiles> is A steroid acid anion that is the conjugate base of fusidic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as steroid acid anion .


The molecule <smiles>F[B-](F)(F)F.C1=C[N+](=CN1CCCCCCCC)C</smiles> <smiles>F[B-](F)(F)F.C1=C[N+](=CN1CCCCCCCC)C</smiles> is 1-methyl-3-octylimidazolium tetrafluoroborate. It has the role of genotoxin . It is also related to or classified as organic molecular entity .


The molecule <smiles>NCCCNCCCN</smiles> <smiles>NCCCNCCCN</smiles> is bis(3-aminopropyl)amine. It has the role of plant metabolite . It has the role of algal metabolite . It is also related to or classified as polyazaalkane .


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC)O</smiles> is a sphingomyelin d18:1 in which the N-acyl group is specified as tetradecanoyl (myristoyl). It has a role as a mouse metabolite. It is a sphingomyelin d18:1 and a sphingomyelin 32:1. It derives from a tetradecanoic acid.


The molecule <smiles>[H][As-]([H])[H]</smiles> <smiles>[H][As-]([H])[H]</smiles> is trihydridoarsenate(.1-). It is also related to or classified as arsenic hydride , inorganic radical anion .


The molecule <smiles>Cl[Cl+]</smiles> <smiles>Cl[Cl+]</smiles> is dichlorine(.1+). It is also related to or classified as diatomic chlorine , inorganic radical cation .


The molecule <smiles>OC1C(C2(C(C3C(C4C(=CC3)C(C(OC5OC(C(O)C(O)C5O)COC6OC(C(O)C(O)C6O)CO)CC4)(C)C)(C(=O)C2)C)(C1)C)C)C(O)(C(O)CCC(O)(C)C)C</smiles> <smiles>OC1C(C2(C(C3C(C4C(=CC3)C(C(OC5OC(C(O)C(O)C5O)COC6OC(C(O)C(O)C6O)CO)CC4)(C)C)(C(=O)C2)C)(C1)C)C)C(O)(C(O)CCC(O)(C)C)C</smiles> is (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[glucosyl-(1->6)-glucoside].  It is also related to or classified as glycoside  . It is also related to or classified as cucurbitacin .


The molecule <smiles>CC(C)C#N</smiles> is an aliphatic nitrile that is acetonitrile in which two of the hydrogens have been replaced by methyl groups. It has a role as a polar aprotic solvent. It is an aliphatic nitrile and a volatile organic compound.


The molecule <smiles>[H]OO[O]</smiles> <smiles>[H]OO[O]</smiles> is trioxidanyl. Its functional parent is trioxidane . It is also related to or classified as inorganic radical .


The molecule <smiles>CCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO</smiles> <smiles>CCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO</smiles> is A sphingoid that is C16 sphinganine bearing an additional 4R-hydroxy substituent. Its functional parent is hexadecasphing-4-enine . It is also related to or classified as sphingoid  .


The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O)CO)O)O)O)O</smiles> is a glycosylgalactose that is beta-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-L-arabinopyranosyl derivative. It derives from a beta-D-galactose and an alpha-L-arabinopyranose.


The molecule <smiles>CC(C)CCCCCCCCCCCCC([O-])=O</smiles> <smiles>CC(C)CCCCCCCCCCCCC([O-])=O</smiles> is A methyl-branched fatty acid anion that is the conjugate base of 14-methylpentadecanoic acid resulting from the deprotonation of the carboxy group; major microspecies at pH 7.3. It is also related to or classified as long-chain fatty acid anion  .   It is also related to or classified as fatty acid anion 16:0  . It is also related to or classified as branched-chain saturated fatty acid anion , methyl-branched fatty acid anion .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C/C(=N\\OS(=O)(=O)O)/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is a glucosinolate that is the conjugate base of indolylmethylglucosinolic acid. It is a conjugate base of an indolylmethylglucosinolic acid.


The molecule <smiles>CCCCCCCC(O)CC(=O)OC(CCCCCCC)CC(O)=O</smiles> <smiles>CCCCCCCC(O)CC(=O)OC(CCCCCCC)CC(O)=O</smiles> is A carboxylic ester that is the O-3-hydroxydecanoyl derivative of 3-hydroxydecanoic acid. It is a conjugate acid of 3-hydroxydecanoyl-3-hydroxydecanoate . It is also related to or classified as carboxylic ester  . It is also related to or classified as hydroxy monocarboxylic acid .


The molecule <smiles>C[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@@H](C2=CN=CN2)[C@@H](C(=O)N[C@H](CCO)[C@H]([C@H](C)C(=O)N[C@H](C(=O)NCCC3=N[C@H](CS3)C4=NC(=CS4)C(=O)NCCC(=N)N)C(C)(C)O)O)NC(=O)C5=C(C(=NC(=N5)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)N)C)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)OC(=O)N)O)O)O</smiles> is a glycopeptide antibiotic found in Streptomyces flavoviridis. It has a role as an antimicrobial agent and a bacterial metabolite.


The molecule <smiles>S1(=O)(=O)C(\C=C/2\[C@]3([C@@]([C@](CC3)([C@H](C)C=O)[H])(CCC2)C)[H])C4=C(C1)CC[C@H](O)C4</smiles> <smiles>S1(=O)(=O)C(\C=C/2\[C@]3([C@@]([C@](CC3)([C@H](C)C=O)[H])(CCC2)C)[H])C4=C(C1)CC[C@H](O)C4</smiles> is (6RS)-22-oxo-23,24,25,26,27-pentanorvitamin D3 6,19-sulfur dioxide adduct / (6RS)-22-oxo-23,24,25,26,27-pentanorcholecalciferol 6,19-sulfur dioxide adduct. It is also related to or classified as organosulfur heterocyclic compound .


The molecule <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@@H](CO)O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H]1O)[C@@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@@H](CO)O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H]1O)[C@@H](O)CO</smiles> is A branched amino oligosaccharide that is an undecasaccharide derivative consisting of a linear octasaccharide comprising two N-acetyl-alpha-neuraminic acid residues, beta-D-galactose, N-acetyl-beta-D-galactosamine and beta-D-galactose residues, two L-glycero-alpha-D-manno-heptose (L-alpha-D-Hep) residues and a 3-deoxy-alpha-D-manno-oct-2-ulose (alpha-Kdo) residue linked in sequence (2->8), (2->3), (1->3), (1->4), (1->3), (1->3) and (1->5), to the L-alpha-D-Hep residue proximal to the reducing end is also linked (1->4) a beta-D-glucose residue, while the galactose residue proximal to the reducing end also carries an N-acetyl-alpha-neuraminic acid residue via a (1->3) linkage and the alpha-Kdo residue also carries a second alpha-Kdo residue linked (2->-4). One of a number of chemoenzymatically synthesised oligosaccharides composed of the inner core oligosaccharide of Campylobacter jejuni extended by various ganglioside mimics. It is also related to or classified as amino oligosaccharide .


The molecule <smiles>C[C@H]1C(=O)N(C[C@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> <smiles>C[C@H]1C(=O)N(C[C@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> is LSM-39771. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1C(C(O)C(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)CO</smiles> <smiles>O1C(C(O)C(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)CO</smiles> is 2''-O-trans-p-Coumaroylastragalin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC[C@@H](/C=C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O)O)O</smiles> is a resolvin that is (6Z,8E,10E,14Z,16E)-icosa-6,8,10,14,16-pentaenoic acid which is substituted at positions 5, 12 and 18 by hydroxy groups (the 5S,12R,18S stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a resolvin, a secondary allylic alcohol, a triol and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a (18S)-resolvin E1(1-).


The molecule <smiles>CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC</smiles> <smiles>CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC</smiles> is A phthalate ester that is the bis(2-ethylhexyl) ester of benzene-1,2-dicarboxylic acid. It has the role of apoptosis inhibitor . It has the role of androstane receptor agonist . It has the role of plasticiser .  It is also related to or classified as diester  . It is also related to or classified as phthalate ester .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H](CO)O)O[C@@H]5[C@@H](C[C@@](O[C@@H]5[C@@H](CO)O)(C(=O)O)O)O[C@@]6(C[C@H]([C@H]([C@H](O6)[C@@H](CO)O)O)O)C(=O)O)O)[C@H](CO)O)O)OP(=O)(O)OCCN)CO)O)O</smiles> is a branched hexasaccharide corresponding to the complete inner core of the lipopolysaccharide mutant 44/76(Mu-4) of Neisseria meningitidis. It is an oligosaccharide phosphate and an amino hexasaccharide.


The molecule <smiles>[Co++]</smiles> <smiles>[Co++]</smiles> is cobalt(2+). It has the role of cofactor .  It is also related to or classified as monoatomic dication  . It is also related to or classified as cobalt cation , divalent metal cation .


The molecule <smiles>C[C@@H]1C(=O)N(CC[C@H]2CC[C@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> <smiles>C[C@@H]1C(=O)N(CC[C@H]2CC[C@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> is LSM-39778. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1[C@]([C@@](C2=C1C=C(O)C3=C2N(C4=C(C3=O)C=CC(O)=C4OC)C)(C=5C(O)=C6C(N(C7=C(C6=O)C=CC(O)=C7OC)C)=CC5OC)[H])(C(O)(C)C)[H]</smiles> <smiles>O1[C@]([C@@](C2=C1C=C(O)C3=C2N(C4=C(C3=O)C=CC(O)=C4OC)C)(C=5C(O)=C6C(N(C7=C(C6=O)C=CC(O)=C7OC)C)=CC5OC)[H])(C(O)(C)C)[H]</smiles> is Citbismine E. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>CCCCCCCC(O)CC(=O)OC(CCCCCCC)CC([O-])=O</smiles> <smiles>CCCCCCCC(O)CC(=O)OC(CCCCCCC)CC([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxydecanoyl-3-hydroxydecanoic acid; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OCC2([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O</smiles> is a glycosyl glycoside comprising D-fructose attached to a D-fructofuranosyl residue via a beta-(2->1)-linkage. It has a role as an algal metabolite.


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCCCCCCCC([O-])=O</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCCCCCCCC([O-])=O</smiles> is A tetracosenoate that is the conjugate base of nervonic acid, arising from deprotonation of the carboxylic acid group. It has the role of human metabolite . It is also related to or classified as tetracosenoate  .


The molecule <smiles>CC(C)C1=C(CN(C2CC2)C(=O)C2=C(F)N(C)N=C2C(F)F)C=C(Cl)C=C1</smiles> <smiles>CC(C)C1=C(CN(C2CC2)C(=O)C2=C(F)N(C)N=C2C(F)F)C=C(Cl)C=C1</smiles> is A tertiary carboxamide resulting from the formal condensation of the carboxy group of 3-(difluoromethyl)-5-fluoro-1-methyl-1H-pyrazole-4-carboxylic acid with the amino group of N-[5-chloro-2-(propan-2-yl)benzyl]cyclopropanamine. It is a broad spectrum fungicide developed by Bayer that exhibits high efficacy against the major fungal diseases of cereal crops (wheat, triticale, rye, barley and oats). It has the role of EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor . It has the role of antifungal agrochemical . It is also related to or classified as tertiary carboxamide  .   It is also related to or classified as alkylbenzene  . It is also related to or classified as pyrazoles , organofluorine pesticide , tertiary amino compound , cyclopropanes , monochlorobenzenes .


The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)NC(=O)[C@H](CC3=CC=NC=C3)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC4CC4)NC(=O)CN)O</smiles> is a fifteen-membered glycopeptide comprising glycyl, cyclopropylalanyl, alanyl, glycyl, 4-pyridylylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.


The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is an alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-D-Glc having beta-configuration at the reducing end anomeric centre. It is also related to or classified as alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-D-Glc  .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCO</smiles> is an N-(polyunsaturated fatty acyl)ethanolamine resulting from the formal condensation of carboxy group of arachidonic acid with amino group of ethanolamine. It has a role as a neurotransmitter, a vasodilator agent and a human blood serum metabolite. It is a N-(long-chain-acyl)ethanolamine, an endocannabinoid, a N-(polyunsaturated fatty acyl)ethanolamine and a N-acylethanolamine 20:4. It derives from an arachidonic acid.


The molecule <smiles>[H][As+]([H])[H]</smiles> <smiles>[H][As+]([H])[H]</smiles> is trihydridoarsenic(.1+). It is also related to or classified as arsenic hydride , inorganic radical cation .


The molecule <smiles>NC(=O)CC(N)=O</smiles> <smiles>NC(=O)CC(N)=O</smiles> is A dicarboxylic acid diamide that is malonic acid in which both carboxy groups have been replaced by carbamoyl groups. Its functional parent is malonic acid . It is also related to or classified as dicarboxylic acid diamide .


The molecule <smiles>NC(=[NH2+])NCCCC([NH3+])C([O-])=O</smiles> <smiles>NC(=[NH2+])NCCCC([NH3+])C([O-])=O</smiles> is argininium(1+). It is a conjugate acid of arginine . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>[H]C(=O)C1CCN2CCCC12</smiles> <smiles>[H]C(=O)C1CCN2CCCC12</smiles> is A pyrrolizidine alkaloid that is pyrrolizidine substituted by a formyl group at position 1. It is also related to or classified as aliphatic aldehyde , pyrrolizidine alkaloid .


The molecule <smiles>CC=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>CC=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 LSM-39773. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A glycosylgalactose consisting of D-galactose having an alpha-D-galactosyl residue attached at the 6-position. It is also related to or classified as glycosylgalactose .


The molecule <smiles>CC[C@]12CC(=C)[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CCCC[C@H]34</smiles> is a 17beta-hydroxy steroid and a terminal acetylenic compound. It has a role as a contraceptive drug, a progestin and a synthetic oral contraceptive.


The molecule <smiles>CC(C)NCC(O)COc1ccc(CC(N)=O)cc1</smiles> <smiles>CC(C)NCC(O)COc1ccc(CC(N)=O)cc1</smiles> is an ethanolamine compound having a (4-carbamoylmethylphenoxy)methyl group at the 1-position and an N-isopropyl substituent. It has the role of beta-adrenergic antagonist . It has the role of antihypertensive agent . It has the role of xenobiotic . It has the role of anti-arrhythmia drug . It has the role of sympatholytic agent . It has the role of environmental contaminant .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as propanolamine  . It is also related to or classified as ethanolamines .


The molecule <smiles>O1C(C(O)C(O)C(O)C1CO)C=2C(OC3OC(C(O)C(O)C3O)C)=C(C4OC(C(O)C(O)C4O)CO)C(O)=C5C2OC(=CC5=O)C6=CC(O)=C(O)C=C6</smiles> <smiles>O1C(C(O)C(O)C(O)C1CO)C=2C(OC3OC(C(O)C(O)C3O)C)=C(C4OC(C(O)C(O)C4O)CO)C(O)=C5C2OC(=CC5=O)C6=CC(O)=C(O)C=C6</smiles> is Lucenin 2,7-O-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>OCCCC#N</smiles> <smiles>OCCCC#N</smiles> is A hydroxynitrile that is butanenitrile substituted by a hydroxy group at position 4. It has the role of Arabidopsis thaliana metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as hydroxynitrile .


The molecule <smiles>O1C(C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)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)CO</smiles> <smiles>O1C(C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)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)CO</smiles> is 2'',4''-Bis-O-(4-hydroxycinnamoyl)astragalin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z,12Z-octadecadienoyl (linoleoyl) respectively. It has a role as a mouse metabolite. It is a conjugate acid of a 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[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)NC(=O)C)O)O)O)NC(=O)C)O)O</smiles> is a linear amino pentasaccharide comprising N-acetyl-beta-D-glucosamine at the reducing end with an N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl moiety at the 4-position. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H]1O)[C@@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H]1O)[C@@H](O)CO</smiles> is A branched amino decasaccharide consisting of a linear heptasaccharide comprising N-acetyl-alpha-neuraminic acid, beta-D-galactose, N-acetyl-beta-D-galactosamine and beta-D-galactose residues, two L-glycero-alpha-D-manno-heptose (L-alpha-D-Hep) residues and a 3-deoxy-alpha-D-manno-oct-2-ulose (alpha-Kdo) residue linked in sequence (2->3), (1->3), (1->4), (1->3), (1->3) and (1->5), to the L-alpha-D-Hep residue proximal to the reducing end is also linked (1->4) a beta-D-glucose residue, while the galactose residue proximal to the reducing end also carries an N-acetyl-alpha-neuraminic acid residue via a (1->3) linkage and the alpha-Kdo residue also carries a second alpha-Kdo residue linked (2->-4). One of a number of chemoenzymatically synthesised oligosaccharides composed of the inner core oligosaccharide of Campylobacter jejuni extended by various ganglioside mimics. It is also related to or classified as amino decasaccharide .


The molecule <smiles>C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C3[C@H]([C@@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O[C@H](CC5=CC(=C(C=C5)O)O)C(=O)O)O)O</smiles> is a member of the class of 1-benzofurans that is an antioxidant and free radical scavenging compound extracted from S. miltiorrhiza It has a role as a plant metabolite, an anti-inflammatory agent, an antioxidant, a hypoglycemic agent, an osteogenesis regulator, an apoptosis inducer, a hepatoprotective agent, a neuroprotective agent, a cardioprotective agent, an autophagy inhibitor, an antidepressant and an antineoplastic agent. It is a polyphenol, a member of 1-benzofurans, an enoate ester, a dicarboxylic acid and a member of catechols.


The molecule <smiles>[H]C(C)(CCCC(C)C)C1([H])CCC2([H])C3([H])CCC4=CC(=NO)CCC4(C)C3([H])CCC12C</smiles> <smiles>[H]C(C)(CCCC(C)C)C1([H])CCC2([H])C3([H])CCC4=CC(=NO)CCC4(C)C3([H])CCC12C</smiles> is olesoxime. It has the role of neuroprotective agent . It is also related to or classified as organic molecular entity .


The molecule <smiles>CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O</smiles> is a member of pteridines, a monocarboxylic acid amide and a dicarboxylic acid. It has a role as an antineoplastic agent, an antirheumatic drug, an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, a DNA synthesis inhibitor, an abortifacient, a dermatologic drug, an antimetabolite and an immunosuppressive agent. It derives from a L-glutamic acid. It is a conjugate acid of a methotrexate(1-).


The molecule <smiles>O(C1(CCCCC1)C(=O)C)C(=O)C</smiles> <smiles>O(C1(CCCCC1)C(=O)C)C(=O)C</smiles> is 1-Acetylcyclohexyl acetate. It is also related to or classified as ketone  . It is also related to or classified as carboxylic ester  .


The molecule <smiles>N[C@H](CC1=CC=C(CC(O)=O)C=C1)C(O)=O</smiles> <smiles>N[C@H](CC1=CC=C(CC(O)=O)C=C1)C(O)=O</smiles> is A 4-(carboxymethyl)phenylalanine that has D-configuration. It is also related to or classified as 4-(carboxymethyl)phenylalanine  . It is also related to or classified as D-phenylalanine derivative .


The molecule <smiles>CCCCCCCCCCO</smiles> is a fatty alcohol consisting of a hydroxy function at C-1 of an unbranched saturated chain of ten carbon atoms. It has a role as a metabolite and a protic solvent. It is a primary alcohol and a fatty alcohol.


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCCO</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCCO</smiles> is (Z)-3-hydroxypropyl glucosinolate(1-). It is also related to or classified as 3-Hydroxypropyl-Glucosinolate  . It is also related to or classified as alkylglucosinolate .


The molecule <smiles>C(CSCC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N</smiles> is a sulfur-containing amino acid in which the gamma-carbon atoms of two molecules of L-aminobutyric acid are joined via a thioether linkage. It is a byproduct of cystathionine-gamma-lyase and a possible human hyperhomocysteinemia marker. It is a sulfur-containing amino acid, a non-proteinogenic L-alpha-amino acid and an organic sulfide.


The molecule <smiles>ClCC(O)C(O)C1=CC(OC)=C(O)C=C1</smiles> <smiles>ClCC(O)C(O)C1=CC(OC)=C(O)C=C1</smiles> is 3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C1CCN(CC1)CCC(C2CCCC2)(C3=CC=CC=C3)O</smiles> is a member of the class of piperidines that is 3-(piperidin-1-yl)propan-1-ol in which one of the hydrogen atoms at the 1-position is substituted by cyclopentyl, and the other is substituted by phenyl. A central anticholinergic, it is used as its hydrochloride salt in the management and treatment of Parkinson's disease. It has a role as an antiparkinson drug, a muscarinic antagonist and an antidyskinesia agent. It is a tertiary alcohol, a member of piperidines and a tertiary amino compound.


The molecule <smiles>C1=C(C(=CC(=C1Br)Br)Br)C2=CC(=C(C=C2Br)Br)Br</smiles> is a polybromobiphenyl that is biphenyl in which the hydrogens at positions 2, 2', 4, 4', 5, and 5' have been replace by bromines. It has a role as a flame retardant.


The molecule <smiles>[O][S-]</smiles> <smiles>[O][S-]</smiles> is oxidosulfate(.1-). It is also related to or classified as inorganic radical anion , sulfur oxide .


The molecule <smiles>[S-]/C(=N\OS([O-])(=O)=O)/CCCCS(C)=O</smiles> <smiles>[S-]/C(=N\OS([O-])(=O)=O)/CCCCS(C)=O</smiles> is (Z)-4-methylsufinylbutyl-N-(sulfonatooxy)methanimidothioate. Its functional parent is glucoraphanin(1-) . It is also related to or classified as imidothioate  .


The molecule <smiles>C(CC(=O)NCCNC(=O)C[C@](CC(=O)NC[C@@H](C(=O)[O-])[NH3+])(C(=O)[O-])O)C(=O)C(=O)[O-]</smiles> is a tricarboxylic acid dianion obtained by deprotonation of the three carboxy groups and protonation of the amino group of staphyloferrin B; major species at pH 7.3. It is a conjugate base of a staphyloferrin B.


The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC=C(C4=O)NC=O)C)C)N(C)C</smiles> is a steroid alkaloid that is 5alpha-pregn-2-ene-4-one substituted by a N-formylamino group at position 3 and a N,N-dimethylamino group at position 20. Isolated from Sarcococca hookeriana, it exhibits antiplasmodial activity and inhibitory activity against cholinesterase. It has a role as a metabolite, an EC 3.1.1.8 (cholinesterase) inhibitor and an antiplasmodial drug. It is a steroid alkaloid, a member of formamides and an enone. It derives from a hydride of a 5alpha-pregnane.


The molecule <smiles>[O]Cl(=O)(=O)=O</smiles> <smiles>[O]Cl(=O)(=O)=O</smiles> is chlorine tetraoxide. It is also related to or classified as inorganic radical , chlorine oxide .


The molecule <smiles>C1=C(NC=N1)CCNC(=O)CCN</smiles> is a beta-alanine derivative that is the amide obtained by formal condensation of the carboxy group of beta-alanine with the primary amino group of histamine. It has a role as a crustacean metabolite and an antioxidant. It is a beta-alanine derivative, a monocarboxylic acid amide and a member of imidazoles. It derives from a histamine.


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(O)C(O)=C(C=C2)C(=O)/C=C/C3=CC(O)=C(O)C=C3)COC(=O)/C=C/C4=CC=C(O)C=C4</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(O)C(O)=C(C=C2)C(=O)/C=C/C3=CC(O)=C(O)C=C3)COC(=O)/C=C/C4=CC=C(O)C=C4</smiles> is Okanin 4'-(6''-p-coumarylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(=CCC/C(=C/CSC[C@@H](C(=O)[O-])[NH3+])/C)C</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of S-polyprenyl-L-cysteine; major species at pH 7.3. It is a tautomer of a S-polyprenyl-L-cysteine.


The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=CC=C([C@H]3OC4=C(C(=O)C3)C=CC(O)=C4)C=C2)CO)[C@@H]5OC[C@@](O)([C@H]5O)CO</smiles> <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=CC=C([C@H]3OC4=C(C(=O)C3)C=CC(O)=C4)C=C2)CO)[C@@H]5OC[C@@](O)([C@H]5O)CO</smiles> is Liquiritin apioside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=CC(=NC4=O)N)COP(=O)(O)O[C@@H]5[C@H](O[C@H]([C@@H]5O)N6C=CC(=NC6=O)N)COP(=O)(O)O[C@@H]7[C@H](O[C@H]([C@@H]7O)N8C=NC9=C(N=CN=C98)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)CO)O)O</smiles> is an RNA fragment comprised of two guanosine, one uridine, one adenosine and three cytidine residues connected by 3'->5' phosphodiester linkages in the sequence G-U-G-A-C-C-C.


The molecule <smiles>[H]C12C=3NC=4C=CC=CC4C3CCN2CC(=CC)C([H])(C1)C([H])(C(=O)OC)CO</smiles> <smiles>[H]C12C=3NC=4C=CC=CC4C3CCN2CC(=CC)C([H])(C1)C([H])(C(=O)OC)CO</smiles> is (16R,19Z)-isositsirikine. It is also related to or classified as methyl ester  . It is also related to or classified as organic heterotetracyclic compound , indole alkaloid .


The molecule <smiles>O(C(C(C)C)C(O)=O)C(=O)CC(C)C</smiles> <smiles>O(C(C(C)C)C(O)=O)C(=O)CC(C)C</smiles> is R-2-Hydroxy-3-methylbutanoic acid 3-Methylbutanoyl. It is also related to or classified as fatty acid ester  .


The molecule <smiles>[C@@H]1(CCC2=C(CC[C@@]3([C@]12C[C@@]4([C@]3(C(CC4)(C)C)[H])C)[H])C)C</smiles> <smiles>[C@@H]1(CCC2=C(CC[C@@]3([C@]12C[C@@]4([C@]3(C(CC4)(C)C)[H])C)[H])C)C</smiles> is A tetracyclic diterpene that is (6aS,6bR,10aR)-1,2,3,5,6,6a,6b,7,8,9,9a,10-dodecahydrodicyclopenta[a,d]indene substituted by methyl groups at positions 1, 4, 7, 7 and 9a, respectively. It has the role of fungal metabolite . It is also related to or classified as diterpene  . It is also related to or classified as polycyclic olefin .


The molecule <smiles>C(CCCCCCC)OC(C=1C=CC=CC1)=O</smiles> <smiles>C(CCCCCCC)OC(C=1C=CC=CC1)=O</smiles> is A benzoate ester resulting from the formal condensation of the carboxy group of benzoic acid with the hydroxy group of octan-1-ol. It is found in the leaves of lemon balm. It has the role of fragrance . It has the role of plant metabolite . Its functional parent is octan-1-ol . Its functional parent is benzoic acid . It is also related to or classified as benzoate ester .


The molecule <smiles>c1ccc(cc1)-c1ccccc1</smiles> <smiles>c1ccc(cc1)-c1ccccc1</smiles> is A benzenoid aromatic compound that consists of two benzene rings connected by a single covalent bond. Biphenyl occurs naturally in coal tar, crude oil, and natural gas. Formerly used as a fungicide for citrus crops. It has the role of antimicrobial food preservative . It has the role of antifungal agrochemical . It is also related to or classified as benzenes , biphenyls , aromatic fungicide .


The molecule <smiles>COC1=C(C=CC(=C1F)C2=NC(=C(C(=C2)N)Cl)C(=O)O)Cl</smiles> is a pyridinemonocarboxylic acid that is 4-amino-3-chloropyridine-2-carboxylic acid which is substituted by a 4-chloro-2-fluoro-3-methoxyphenyl group at position 6. It is a herbicide used for the control of broad-leaved weeds in cereals and oilseed rape. It has a role as a herbicide, a synthetic auxin and a metabolite. It is a member of monochlorobenzenes, a member of monofluorobenzenes, a monomethoxybenzene, a chloropyridine, an aminopyridine, a pyridinemonocarboxylic acid and a biaryl.


The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(=C2)C(O)=CC(=O)C3)C4=CC(O)=C(O)C=C4)CO)C5OC(C(O)C(O)C5O)COC(=[OH+])C6=CC=C(O)C=C6</smiles> <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(=C2)C(O)=CC(=O)C3)C4=CC(O)=C(O)C=C4)CO)C5OC(C(O)C(O)C5O)COC(=[OH+])C6=CC=C(O)C=C6</smiles> is ({6-[(2-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl)[hydroxy(4-hydroxyphenyl)methylidene]oxidanium. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C/C=C\\1/C2=NC=C(S2)C(=O)N[C@H](C3=NC(=CS3)C(=O)N[C@H](C4=NC(=CS4)C5=C(C=CC(=N5)C6=NC(=CS6)C(=O)NC(=C)C(=O)NC(=C)C(=O)O)C7=NC(=CS7)C(=O)N[C@H](C(=O)N1)[C@@H](C)O)CSC(=O)C8=C(C9=C(C=CC=C9N8)C)C)CCC(=O)O</smiles> is a heterodetic cyclic peptide that is an intermediate in the biosynthesis of nosiheptide by Streptomyces actuosus It has a role as a bacterial metabolite. It is an azamacrocycle, a heterodetic cyclic peptide and a ring assembly.


The molecule <smiles>Br.[H][C@]1(CCN(CCc2ccc3OCCc3c2)C1)C(C(N)=O)(c1ccccc1)c1ccccc1</smiles> <smiles>Br.[H][C@]1(CCN(CCc2ccc3OCCc3c2)C1)C(C(N)=O)(c1ccccc1)c1ccccc1</smiles> is the hydrobromide salt of darifenacin.  A selective antagonist for the M3 muscarinic acetylcholine receptor, which is primarily responsible for bladder muscle contractions, it is used in the management of urinary incontinence. It has the role of muscarinic antagonist . It is also related to or classified as hydrobromide  .


The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)COC5OC(C(O)C(O)C5O)C)C6OC(C(O)C(O)C6O)C</smiles> <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)COC5OC(C(O)C(O)C5O)C)C6OC(C(O)C(O)C6O)C</smiles> is Mauritianin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C(C[C@@H](C(=O)O)N)C[C@@H](C(=O)O)NC(=O)CCC(=O)O</smiles> is a tricarboxylic acid consisting of LL-2,6-diaminopimelic acid having a succinoyl group attached to one of the nitrogens. It has a role as an Escherichia coli metabolite. It derives from a LL-2,6-diaminopimelic acid. It is a conjugate acid of a N-(3-carboxylatopropionyl)-LL-2,6-diaminopimelate(2-).


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/C[C@H](C=C)O</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/C[C@H](C=C)O</smiles> is (Z)-progoitrin(1-). It is also related to or classified as (Z)-glucosinolate(1-)  . It is also related to or classified as progoitrin(1-)  .


The molecule <smiles>C(CC(=O)O)C(CO)C(=O)O</smiles> is the 2-hydroxymethyl derivative of glutaric acid. It derives from a glutaric acid. It is a conjugate acid of a 2-hydroxymethylglutarate.


The molecule <smiles>O1C(C(O)C(O)C(O)C1CO)C2=C(OC3OC(C(O)C(O)C3O)CO)C=C4OC(=CC(=O)C4=C2O)C5=CC=C(OC6OC(C(O)C(O)C6O)CO)C=C5</smiles> <smiles>O1C(C(O)C(O)C(O)C1CO)C2=C(OC3OC(C(O)C(O)C3O)CO)C=C4OC(=CC(=O)C4=C2O)C5=CC=C(OC6OC(C(O)C(O)C6O)CO)C=C5</smiles> is Isovitexin 4',7-diglucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>OCCCN=C=S</smiles> <smiles>OCCCN=C=S</smiles> is an isothiocyanate that is 1-isothiocyanatopropane substituted by a hydroxy group at position 3. It has the role of Arabidopsis thaliana metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as isothiocyanate  .


The molecule <smiles>O[C]=[N-]</smiles> <smiles>O[C]=[N-]</smiles> is hydroxidonitridocarbonate(.1-). It is a conjugate acid of nitridooxidocarbonate(.2-) . It is also related to or classified as organic radical anion .


The molecule <smiles>[O-]C([C@H](CCCC(NC(N)=[NH2+])O)[NH3+])=O</smiles> <smiles>[O-]C([C@H](CCCC(NC(N)=[NH2+])O)[NH3+])=O</smiles> is major microspecies at pH 7.3. Its functional parent is L-homoarginine(1+) .  It is also related to or classified as guanidinium ion  . It is also related to or classified as homoarginine .


The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C=C\\[C@H](C/C=C\\CCC(=O)O)OO)OO</smiles> is a docosanoid that is (4Z,8E,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying two hydroperoxy substituents at the 7S- and 17S-positions. It has a role as a human xenobiotic metabolite. It is a docosanoid, a hydroperoxy fatty acid, a lipid hydroperoxide and a long-chain fatty acid. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (7S,17S)-bis(hydroperoxy)-(4Z,8E,10Z,13Z,15E,19Z)-docosahexaenoate.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O)O)O)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O</smiles> is an amino trisaccharide consisting of beta-D-glucopyranuronic acid, 2-acetamido-2-deoxy-alpha-D-glucopyranose and beta-D-glucopyranuronic acid residues joined in sequence by (1->4) glycosidic bonds. It is a glucosamine oligosaccharide, an amino trisaccharide and a member of acetamides.


The molecule <smiles>OC(CCC1=CC(OC)=C(O)C=C1)C</smiles> <smiles>OC(CCC1=CC(OC)=C(O)C=C1)C</smiles> is 4-(3-hydroxybutyl)-2-methoxyphenol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>COC1=CC=CC(=C1)NC(=O)N2C[C@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CCCCC5</smiles> <smiles>COC1=CC=CC(=C1)NC(=O)N2C[C@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CCCCC5</smiles> is (6R,7R,8S)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O=C(CCCCCCCCCCCCCC(O)=O)CC/C=C\CCCCC</smiles> <smiles>O=C(CCCCCCCCCCCCCC(O)=O)CC/C=C\CCCCC</smiles> is 15-oxo-18Z-tetracosenoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>O1C(C(O)C(C=2C=3OC(C(O)CC3C(O)=CC2O)C4=CC(O)=C(O)C=C4)C=5C1=CC(O)=CC5O)C6=CC=C(O)C=C6</smiles> <smiles>O1C(C(O)C(C=2C=3OC(C(O)CC3C(O)=CC2O)C4=CC(O)=C(O)C=C4)C=5C1=CC(O)=CC5O)C6=CC=C(O)C=C6</smiles> is 2-(3,4-dihydroxyphenyl)-8-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol. It is also related to or classified as catechin  . It is also related to or classified as ring assembly .


The molecule <smiles>C1=CC(=C(C2=C1NC=C2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)N)Cl)Br</smiles> is an indolyl carbohydrate that is the beta-D-galactosaminide of 3-hydroxy-1H-indole in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It is an organochlorine compound, an organobromine compound, an indolyl carbohydrate, a D-galactosaminide and a monosaccharide derivative. It derives from an indoxyl.


The molecule <smiles>O=C1OC2(C(=O)N1CC(=O)N(CC3=CC=C(F)C=C3)C(C)C(F)(F)F)C4=CC=C(C=C4CC2)NC(=O)NC</smiles> <smiles>O=C1OC2(C(=O)N1CC(=O)N(CC3=CC=C(F)C=C3)C(C)C(F)(F)F)C4=CC=C(C=C4CC2)NC(=O)NC</smiles> is a-485 is a potent and selective catalytic inhibitor of p300/CBP with IC50s of 9.8 nM and 2.6 nM for p300 and CBP histone acetyltransferase (HAT), respectively. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1CCC=2N(C1)C(=O)N(N2)C3=CC(=C(C=C3Cl)Cl)OCC#C</smiles> <smiles>C1CCC=2N(C1)C(=O)N(N2)C3=CC(=C(C=C3Cl)Cl)OCC#C</smiles> is A triazolopyridine that is 5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one which is substituted at position 2 by a 2,4-dichloro-5-(prop-2-yn-1-yloxy)phenyl group. A protoporphyrinogen oxidase inhibitor, it is used as a herbicide to control weeds in fruit crops such as pineapple, citrus, melons, and grapes. Not approved for use within the European Union. It has the role of EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor . It is also related to or classified as dichlorobenzene  .  It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as triazolopyridine .


The molecule <smiles>C1=CC=C2C(=C1)C(=CC(=C2N)O)S(=O)(=O)O</smiles> is a naphthalenesulfonic acid and an aminonaphthalene. It has a role as a mutagen. It derives from a 2-naphthol.


The molecule <smiles>CC(C)=CCC\C(C)=C\COc1cc(O)c2c(c1)oc1ccc(O)cc1c2=O</smiles> <smiles>CC(C)=CCC\C(C)=C\COc1cc(O)c2c(c1)oc1ccc(O)cc1c2=O</smiles> is A member of the class of xanthones that is 9H-xanthene substituted by hydroxy group at positions 1 and 7, an oxo group at position 9 and a geranyloxy group at position 3. It has been isolated from the stems of Cratoxylum cochinchinense. It has the role of metabolite . It has the role of plant metabolite . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether , xanthones .


The molecule <smiles>C1(=CC=C[N+](=C1)C)OC(N(CCCCCCN(C(OC=2C=[N+](C=CC2)C)=O)C)C)=O</smiles> <smiles>C1(=CC=C[N+](=C1)C)OC(N(CCCCCCN(C(OC=2C=[N+](C=CC2)C)=O)C)C)=O</smiles> is A carbamate ester resulting from the formal condensation of both carboxy groups of hexane-1,6-diylbis(methylcarbamic acid) with the hydroxy group of 3-hydroxy-1-methylpyridinium. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It has the role of muscarinic agonist . It is also related to or classified as carbamate ester , pyridinium ion .


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


The molecule <smiles>OC[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@@H](O)[C@H]1O</smiles> <smiles>OC[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@@H](O)[C@H]1O</smiles> is A glycosylgalactose comprising two alpha-D-galactose units joined via a (1->3)-linkage. It has the role of epitope . It is also related to or classified as alpha-D-galactosyl-(1->3)-D-galactose  . It is also related to or classified as glycosylgalactose .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)[O-]</smiles> is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-stearoyltaurine; major species at pH 7.3. It is a conjugate base of a N-stearoyltaurine.


The molecule <smiles>NC(=[NH2+])NC(O)CC[C@H]([NH3+])C([O-])=O</smiles> <smiles>NC(=[NH2+])NC(O)CC[C@H]([NH3+])C([O-])=O</smiles> is A guanidinium ion resulting from the protonation of both the primary amino and guanidino groups and deprotonation of the carboxy group of 5-hydroxy-L-arginine; Major microspecies at pH 7.3. Its functional parent is L-argininium(1+) . It is a conjugate acid of 5-hydroxy-L-arginine .  It is also related to or classified as guanidinium ion  . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>C[C@@H]1[C@@H]2CC3=C(C=C(O)C=C3)[C@@]1(C)CCN2CC=C</smiles> <smiles>C[C@@H]1[C@@H]2CC3=C(C=C(O)C=C3)[C@@]1(C)CCN2CC=C</smiles> is the (+)-stereoisomer of SKF-10,047. It has the role of sigma-1 receptor agonist . It has the role of neuroprotective agent . It is also related to or classified as SKF-10,047  .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(=C2)C(O)=CC(=O)C3)C4=CC(O)=C(O)C=C4)COC(=[OH+])/C=C/C5=CC=C(O)C=C5</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(=C2)C(O)=CC(=O)C3)C4=CC(O)=C(O)C=C4)COC(=[OH+])/C=C/C5=CC=C(O)C=C5</smiles> is Cyanidin 3-(6-p-coumaroylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoid  .


The molecule <smiles>[H][C@]12CS[C@@H](CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(O)=O)N3C=NC4=C3N=CN=C4N)[C@@]1([H])NC(=O)N2</smiles> <smiles>[H][C@]12CS[C@@H](CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(O)=O)N3C=NC4=C3N=CN=C4N)[C@@]1([H])NC(=O)N2</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of biotin. Its functional parent is biotin . It is a conjugate acid of biotinyl-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>C1C/C(=N\\O)/C2=C1C=C(C=C2)C3=CN(N=C3C4=CC=NC=C4)CCO</smiles> is a member of the class of pyrazoles that is 1-(2-hydroxyethyl)pyrazole carrying additional 4-pyridyl and 1-(hydroxyimino)indan-5-yl substituents at positions 3 and 4 respectively. It has a role as a B-Raf inhibitor and an antineoplastic agent. It is a member of pyrazoles, a member of pyridines, a member of indanes, a ketoxime and a primary alcohol.


The molecule <smiles>O=[S+]</smiles> <smiles>O=[S+]</smiles> is oxidosulfur(.1+). It is also related to or classified as inorganic radical cation , sulfur oxide .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(O)C(O)=C3C(OC(=C(O)C3=O)C4=CC(O)=C(OC)C=C4)=C2)COC(=O)/C=C/C5=CC(O)=C(O)C=C5</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(O)C(O)=C3C(OC(=C(O)C3=O)C4=CC(O)=C(OC)C=C4)=C2)COC(=O)/C=C/C5=CC(O)=C(O)C=C5</smiles> is Quercetagetin 4'-methyl ether 7-(6-(E)-caffeylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@@]12CC[C@@H](C)C1=CC(C)(C)C[C@H]1C[C@@]21C</smiles> <smiles>[H][C@@]12CC[C@@H](C)C1=CC(C)(C)C[C@H]1C[C@@]21C</smiles> is african-1-ene. It has the role of animal metabolite . It has the role of marine metabolite . It has the role of plant metabolite . It has the role of fungal metabolite . It is also related to or classified as sesquiterpene  . It is also related to or classified as carbotricyclic compound .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O)[NH3+])[NH3+])CO)O)O</smiles> is an organic cation obtained by protonation of the two free amino groups of 2'-N-acetylparomamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2'-N-acetylparomamine.


The molecule <smiles>[C-]</smiles> <smiles>[C-]</smiles> is carbide(1-).  It is also related to or classified as monoatomic monoanion  . It is also related to or classified as monoatomic carbon .


The molecule <smiles>C1=CC2=C(C=CC=C2N)C(=C1)N</smiles> is a naphthalenediamine compound having amino substituents in the 1- and 5-positions. It has a role as a carcinogenic agent.


The molecule <smiles>[S+]</smiles> <smiles>[S+]</smiles> is sulfur(1+). It is also related to or classified as monoatomic monocation  . It is also related to or classified as monoatomic sulfur .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)CC4CC4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3S,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-fluorobenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][N+]([H])[H]</smiles> <smiles>[H][N+]([H])[H]</smiles> is trihydridonitrogen(.1+). It is also related to or classified as nitrogen hydride , inorganic radical cation .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)OP(=O)(O)OCCCN)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@@H](CO)O)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@@]9(C[C@@H]([C@H]([C@@H](O9)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC</smiles> is a lipid A derivative in which an alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->3)-L-alpha-D-Hep-(1->3)-[beta-D-Glc-(1->4)]-L-alpha-D-Hep6PEtn branched decasaccharide is linked (1->5) to a lipid A component containing four C14 and two C16 fatty acyl chains. Reported as a proposed lipooligosaccharide outer core structure of Campylobacter jejuni strains (CO016 and GC105) isolated from patients with Guillain-Barre syndrome (GBS) who had anti-GM1b antibodies, but neither anti-GM1 nor anti-GD1a antibodies (PMID:25867522).


The molecule <smiles>CN(C)CCc1c[nH]c2cccc(OP(O)(O)=O)c12</smiles> <smiles>CN(C)CCc1c[nH]c2cccc(OP(O)(O)=O)c12</smiles> is A tryptamine alkaloid that is N,N-dimethyltryptamine carrying an additional phosphoryloxy substituent at position 4. The major hallucinogenic alkaloid isolated from Psilocybe mushrooms (also known as Teonanacatl or "magic mushrooms"). It has the role of hallucinogen . It has the role of serotonergic agonist . It has the role of prodrug . It has the role of fungal metabolite . Its functional parent is psilocin . It is a conjugate acid of psilocybin(1-) . It is also related to or classified as organic phosphate , tryptamine alkaloid , tertiary amino compound .


The molecule <smiles>CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)O)(COC(=O)C)O)OC(=O)C)OC(=O)C)C)OC(=O)C4=CC=CC=C4)O</smiles> is a taxane diterpenoid isolated from Taxus sumatrana and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a taxane diterpenoid, a carbotricyclic compound, an acetate ester, a benzoate ester, a secondary alcohol and a tertiary alcohol.


The molecule <smiles>O1C2(O)[C@]3([C@]4([C@@]([C@]5(C(=CC4OC3=O)C[C@](CC5)(C)C=C)[H])(CC2)C1)[H])C</smiles> <smiles>O1C2(O)[C@]3([C@]4([C@@]([C@]5(C(=CC4OC3=O)C[C@](CC5)(C)C=C)[H])(CC2)C1)[H])C</smiles> is Momilactone B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC(C)(C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)S(=O)(=O)C)O</smiles> <smiles>CC(C)(C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)S(=O)(=O)C)O</smiles> is 4-[4-[(8S,9R,10R)-10-(hydroxymethyl)-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-2-methyl-3-butyn-2-ol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[O-]C(=O)CCl</smiles> <smiles>[O-]C(=O)CCl</smiles> is A haloacetate(1-) resulting from the deprotonation of the carboxy group of chloroacetic acid. Its functional parent is acetate . It is also related to or classified as haloacetate(1-)  .


The molecule <smiles>N[C@@H](Cc1c[n-]cn1)C([O-])=O</smiles> <smiles>N[C@@H](Cc1c[n-]cn1)C([O-])=O</smiles> is the L-enantiomer of histidinate(2-). It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It is also related to or classified as histidinate(2-)  .


The molecule <smiles>OP(=O)(OC=1C2=C(C=CC1)NC=C2CCNC)O</smiles> <smiles>OP(=O)(OC=1C2=C(C=CC1)NC=C2CCNC)O</smiles> is A tryptamine alkaloid that is N-methyltryptamine carrying an additional phosphoryloxy substituent at position 4. It has the role of hallucinogen . It has the role of fungal metabolite . Its functional parent is tryptamine . It is a conjugate acid of baeocystin(1-) . It is also related to or classified as organic phosphate , tryptamine alkaloid , secondary amino compound .


The molecule <smiles>CCCC(C)C1(C(=O)NC(=S)NC1=O)CC</smiles> is a barbiturate, the structure of which is that of 2-thiobarbituric acid substituted at C-5 by ethyl and sec-pentyl groups. It has a role as an anticonvulsant, a sedative, an environmental contaminant, a xenobiotic, a drug allergen and an intravenous anaesthetic. It derives from a 2-thiobarbituric acid. It is a conjugate acid of a thiopental(1-).


The molecule <smiles>CCC1=C(NC(=C1C)CC2C(=C(C(=O)N2)C)C=C)CC3=C(C4=C(N3)/C(=C\\5/[C@H]([C@@H]([C@H](N5)C(=O)[O-])C)CCC(=O)[O-])/CC4=O)C</smiles> is a dicarboxylic acid dianion that results from the removal of a proton from each of the carboxylic acid groups of dinoflagellate luciferin. It is a conjugate base of a dinoflagellate luciferin(1-).


The molecule <smiles>CC(C)(C)CCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC</smiles> is a dipeptide composed of N-(3,3-dimethylbutyl)-L-aspartic acid and methyl L-phenylalanate units joined by a peptide linkage. It has a role as an environmental contaminant, a xenobiotic and a sweetening agent.


The molecule <smiles>O=C(NC1=C(CC)C=CC=C1CC)C</smiles> <smiles>O=C(NC1=C(CC)C=CC=C1CC)C</smiles> is N-Acetyl-2,6-diethylaniline. It is also related to or classified as anilide  . It is also related to or classified as acetamides .


The molecule <smiles>OP(=O)(OC=1C2=C(C=CC1)NC=C2CCN)O</smiles> <smiles>OP(=O)(OC=1C2=C(C=CC1)NC=C2CCN)O</smiles> is A tryptamine alkaloid that is tryptamine carrying an additional phosphoryloxy substituent at position 4. It has the role of hallucinogen . It has the role of fungal metabolite . Its functional parent is tryptamine . It is a conjugate acid of norbaeocystin(1-) . It is also related to or classified as organic phosphate , tryptamine alkaloid , primary amino compound .


The molecule <smiles>CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C[C@@H]([C@@H]6O)OC)CO)O5)C)CO</smiles> is a withanolide that is 5,6:22,26-diepoxyergost-24-ene substituted by hydroxy groups at positions 4, 19 and 27, a methoxy group at position 3 and oxo groups at positions 1 and 26. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, a 19-hydroxy steroid, an ergostanoid, a primary alcohol, a secondary alcohol, a withanolide and an epoxy steroid.


The molecule <smiles>FC1=C(C2CCC(NC(=O)N3CCC(N4C5=C(NC4=O)N=CC=C5)CC3)C(=O)N(C2)CC(F)(F)F)C=CC=C1F</smiles> <smiles>FC1=C(C2CCC(NC(=O)N3CCC(N4C5=C(NC4=O)N=CC=C5)CC3)C(=O)N(C2)CC(F)(F)F)C=CC=C1F</smiles> is N-[6-(2,3-Difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>Clc1ccc(CO[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1</smiles> <smiles>Clc1ccc(CO[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1</smiles> is A 1-{2-(4-chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl}imidazole that is the (S)-enantiomer of econazole. It is also related to or classified as 1-{2-(4-chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl}imidazole  .


The molecule <smiles>C([C@H](C1CS1)O)C#N</smiles> <smiles>C([C@H](C1CS1)O)C#N</smiles> is (3R)-3-hydroxy-3-(thiiran-2-yl)propanenitrile. It is also related to or classified as epithionitrile  . It is also related to or classified as thiirane  .


The molecule <smiles>O(C1C(O)C(O)C(OC1CO)OC=2C=C3OC(=C(OC4OC(C(O)C(O)C4OC5OC(C(O)C(O)C5O)CO)CO)C(=O)C3=C(O)C2)C6=CC=C(O)C=C6)C7OC(C(O)C(O)C7O)CO</smiles> <smiles>O(C1C(O)C(O)C(OC1CO)OC=2C=C3OC(=C(OC4OC(C(O)C(O)C4OC5OC(C(O)C(O)C5O)CO)CO)C(=O)C3=C(O)C2)C6=CC=C(O)C=C6)C7OC(C(O)C(O)C7O)CO</smiles> is Kaempferol 7-cellobioside 3-sophoroside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


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


The molecule <smiles>N[C@H](CC1=CC=C(C=C1)N=[N+]=[N-])C(O)=O</smiles> <smiles>N[C@H](CC1=CC=C(C=C1)N=[N+]=[N-])C(O)=O</smiles> is A 4-azidophenylalanine that has D-configuration. It is also related to or classified as 4-azidophenylalanine  . It is also related to or classified as D-phenylalanine derivative .


The molecule <smiles>C=CC1CNC(=S)O1</smiles> <smiles>C=CC1CNC(=S)O1</smiles> is A member of the class of oxazolidines that is 1,3-oxazolidine substituted by sulfanylidene and ethenyl groups at positions 2 and 5, respectively. It is also related to or classified as oxazolidines , olefinic compound .


The molecule <smiles>C(=C(/C=C(/C(=O)[O-])\\[O-])\\C(=O)[O-])\\C(=O)O</smiles> is tricarboxylate anion of 4-carboxy-2-hydroxyhexa-2,4-dienedioic acid; major species at pH 7.3. It is a conjugate base of a 4-carboxy-2-hydroxyhexa-2,4-dienedioic acid.


The molecule <smiles>Cl.Cl.[H][C@@]1(NC(=O)Cc2csc(N)n2)C(=O)N2C(C(=O)OC(C)OC(=O)OC3CCCCC3)=C(CSc3nnnn3CCN(C)C)CS[C@]12[H]</smiles> <smiles>Cl.Cl.[H][C@@]1(NC(=O)Cc2csc(N)n2)C(=O)N2C(C(=O)OC(C)OC(=O)OC3CCCCC3)=C(CSc3nnnn3CCN(C)C)CS[C@]12[H]</smiles> is the dihydrochloride salt of cefotiam 1-(cyclohexyloxycarbonyloxy)ethyl ester. It is used as a prodrug for cefotiam. It has the role of antibacterial drug . It has the role of prodrug . Its functional parent is cefotiam . It is also related to or classified as hydrochloride .


The molecule <smiles>CC1=CC(=C(C=C1C2=C(C(=CC(=C2)OC)O)C(=O)O)O)O</smiles> is a carboxybiphenyl that is [biphenyl]-2-carboxylic acid which is substituted by a hydroxy group at positions 3, 4' and 5', methoxy group at position 5 and a methyl group at position 2'. It is a a metabolite isolated from Alternaria and several other fungal species. It has a role as an antifungal agent and a fungal metabolite. It is a polyphenol, a carboxybiphenyl, an aromatic ether, a member of hydroxybiphenyls and a member of catechols.


The molecule <smiles>CCC(=O)\C=C/C</smiles> <smiles>CCC(=O)\C=C/C</smiles> is A 4-hexen-3-one in which the double bond adopts a cis-configuration. It is also related to or classified as 4-hexen-3-one  .


The molecule <smiles>CCC(=O)N1C[C@@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N</smiles> <smiles>CCC(=O)N1C[C@@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N</smiles> is 4-[4-[(6S,7R,8S)-8-(hydroxymethyl)-2-oxo-4-(1-oxopropyl)-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>O=C(NCC(O)=NCC(F)(F)F)C=1C=CC(=CC1C)C2=NOC(C=3C=C(Cl)C=C(Cl)C3)(C2)C(F)(F)F</smiles> <smiles>O=C(NCC(O)=NCC(F)(F)F)C=1C=CC(=CC1C)C2=NOC(C=3C=C(Cl)C=C(Cl)C3)(C2)C(F)(F)F</smiles> is fluralaner. It has the role of insecticide . It has the role of GABA-gated chloride channel antagonist . It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O)NC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A derivative that consists of a branched dodecasaccharide made up from four galactose, five glucose, one N-acetylglucosamine and two Kdo (one at the reducing end) units connected to lipid A via an alpha-(2->6)-linkage. It is a member of lipid As and a dodecanoate ester.


The molecule <smiles>O=C1NC=2C(N(C3CC3)C=4N=CC=CC41)=NC=CC2C(O)=O</smiles> <smiles>O=C1NC=2C(N(C3CC3)C=4N=CC=CC41)=NC=CC2C(O)=O</smiles> is 4-Carboxynevirapine. It is also related to or classified as aromatic amine , tertiary amino compound .


The molecule <smiles>C[As]([O-])[O-]</smiles> is an arsenic oxoanion obtained deprotonation of both arsenite OH groups of methylarsonous acid. It derives from an arsonite(2-). It is a conjugate base of a methylarsonous acid.


The molecule <smiles>[H][C@@]12CC(C)(C)C\C(=C(\C)CO)[C@@]1([H])CC[C@@H]2C</smiles> <smiles>[H][C@@]12CC(C)(C)C\C(=C(\C)CO)[C@@]1([H])CC[C@@H]2C</smiles> is A carbobicyclic compound that is (3aS,7aS)-octahydro-1H-indene substituted by a methyl group at positions 1S, 6 and 6, and by a 1-hydroxypropan-2-ylidene group at position 4. It is a sesquiterpenoid produced by a Trichoderma terpene cyclase. It has the role of fungal metabolite . It is also related to or classified as primary allylic alcohol  . It is also related to or classified as sesquiterpenoid , carbobicyclic compound .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC(OC)=C(O)C(OC)=C2)C1OC(=O)/C=C/C3=CC(OC)=C(O)C(OC)=C3)CO[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC(OC)=C(O)C(OC)=C2)C1OC(=O)/C=C/C3=CC(OC)=C(O)C(OC)=C3)CO[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO</smiles> is 1,2-Disinapoylgentiobiose. Its functional parent is hydroxycinnamic acid . It is also related to or classified as glycoside  .


The molecule <smiles>O[C@@]12[C@@]3(O)[C@@]([C@@]4(C([C@@H](C3)C(=O)C)=C[C@@H](O[C@@H]5OC([C@@H](O[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO)[C@H](O)C5O)CO)CC4)C)(CC[C@@]1([C@H](CC2)C=7C=CC(OC7)=O)C)[H]</smiles> <smiles>O[C@@]12[C@@]3(O)[C@@]([C@@]4(C([C@@H](C3)C(=O)C)=C[C@@H](O[C@@H]5OC([C@@H](O[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO)[C@H](O)C5O)CO)CC4)C)(CC[C@@]1([C@H](CC2)C=7C=CC(OC7)=O)C)[H]</smiles> is Glucoscilliroside. Its functional parent is bufanolide . It is also related to or classified as steroid lactone .


The molecule <smiles>[H][C@]12CS[C@@H](CCCCC(N)=O)[C@@]1([H])NC(=O)N2</smiles> <smiles>[H][C@]12CS[C@@H](CCCCC(N)=O)[C@@]1([H])NC(=O)N2</smiles> is A monocarboxylic acid amide derived from  biotin. It has the role of human metabolite . Its functional parent is biotin . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as biotins .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)O)O</smiles> is a 2-hydroxy steroid that is estrone substituted by a hydroxy group at position 2. It has a role as a human metabolite. It is a 2-hydroxy steroid and a member of catechols. It derives from an estrone.


The molecule <smiles>Cc1nccc2c3ccccc3[nH]c12</smiles> <smiles>Cc1nccc2c3ccccc3[nH]c12</smiles> is an indole alkaloid fundamental parent with a structure of 9H-beta-carboline carrying a methyl substituent at C-1. It has been isolated from the bark of Sickingia rubra, Symplocus racemosa, Passiflora incarnata, Peganum harmala, Banisteriopsis caapi and Tribulus terrestris, as well as from tobacco smoke. It is a specific, reversible inhibitor of monoamine oxidase A. It has the role of EC 1.4.3.4 (monoamine oxidase) inhibitor . It has the role of anti-HIV agent . It has the role of plant metabolite . It is also related to or classified as indole alkaloid fundamental parent , indole alkaloid , harmala alkaloid .


The molecule <smiles>CCC(=O)\C=C\C</smiles> <smiles>CCC(=O)\C=C\C</smiles> is A 4-hexen-3-one in which the double bond adopts a trans-configuration. It is also related to or classified as 4-hexen-3-one  .


The molecule <smiles>O=C(OCCCCCC)C=1C=C(O)C(=O)C=2C(O)=C(O)C(OC)=CC2C1</smiles> <smiles>O=C(OCCCCCC)C=1C=C(O)C(=O)C=2C(O)=C(O)C(OC)=CC2C1</smiles> is cU-CPT22 is a potent protein complex of toll-like receptor 1 and 2 (TLR1/2) inhibitor, and competes with the synthetic triacylated lipoprotein (Pam3CSK4) binding to TLR1/2 with a Ki of 0.41 uM. CU-CPT22 blocks Pam3CSK4-induced TLR1/2 activation with an IC50 of 0.58 uM. It is also related to or classified as organic molecular entity .


The molecule <smiles>OC[C@H]1O[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O</smiles> is an alpha-D-galactosyl-(1->2)-D-galactose in which the reducing end anomeric centre has beta-configuration. It has the role of epitope . It is also related to or classified as alpha-D-Galp-(1->2)-D-Galp  .


The molecule <smiles>C1=CC(=C(C=C1N)C(=O)O)[O-]</smiles> is a hydroxybenzoate that is the conjugate base of mesalamine, arising from deprotonation of the carboxy group. It is a hydroxybenzoate and an aminobenzoate. It derives from a salicylate. It is a conjugate base of a mesalamine.


The molecule <smiles>O1[C@@H](O[C@@H]2[C@H](OC=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)C(OC(=O)/C=C/C5=CC=CC=C5)[C@@H](O)[C@H](O)C1CO</smiles> <smiles>O1[C@@H](O[C@@H]2[C@H](OC=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)C(OC(=O)/C=C/C5=CC=CC=C5)[C@@H](O)[C@H](O)C1CO</smiles> is Epicatechin 3-O-(2-trans-cinnamoyl-beta-D-allopyranoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[C@@]12(C([C@H](CC1)C[C@@H]2OC(C)=O)(C)C)C</smiles> <smiles>[C@@]12(C([C@H](CC1)C[C@@H]2OC(C)=O)(C)C)C</smiles> is (+)-bornyl acetate. Its functional parent is (+)-borneol .  It is also related to or classified as acetate ester  . It is also related to or classified as monoterpenoid .


The molecule <smiles>C([C@@H](CC([O-])=O)O)[NH+](C)C</smiles> <smiles>C([C@@H](CC([O-])=O)O)[NH+](C)C</smiles> is (3R)-4-(dimethylammonio)-3-hydroxybutanoate. Its functional parent is (R)-carnitine . It is also related to or classified as butyrate  .