The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)CC4CCCCC4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is N-[(3R,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(C(=CC=C1)O)O</smiles> is a methylcatechol carrying a methyl substituent at position 3. It is a xenobiotic metabolite produced by some bacteria capable of degrading nitroaromatic compounds present in pesticide-contaminated soil samples. It has a role as a bacterial xenobiotic metabolite.


The molecule <smiles>C1C2=C(C(=C(N2)CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C1N5)CCC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CCC(=O)[O-])CC(=O)[O-])CCC(=O)[O-])CC(=O)[O-])CCC(=O)[O-]</smiles> is an octacarboxylic acid anion obtained by deprotonation of all eight carboxy groups of uroporphyrinogen III. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a cyclic tetrapyrrole anion and an octacarboxylic acid anion. It is a conjugate base of a uroporphyrinogen III.


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 L-isoleucine derivative resulting from the formal condensation of the carboxy group of (3R)-jasmonic acid with the amino group of L-isoleucine. It is a conjugate acid of N-[(3R)-jasmonyl]-L-isoleucinate . It is also related to or classified as fatty amide , N-acyl-L-alpha-amino acid , L-isoleucine derivative .


The molecule <smiles>CC(=CCC1=C(C=C2C(=C1OC)C=C(C(=O)O2)C3=C(C=C(C=C3)O)O)OC)C</smiles> is a member of the class of coumarins that is coumarin substituted by methoxy groups at positions 5 and 7, a prenyl group at position 6 and a 2,4-dihydroxyphenyl group at position 3. Isolated from Glycyrrhiza uralensis, it exhibits antibacterial activity. It has a role as a metabolite, an antibacterial agent and a plant metabolite. It is a member of coumarins, a member of hydroxyisoflavans and an aromatic ether.


The molecule <smiles>Cl[Au-](Cl)(Cl)Cl</smiles> <smiles>Cl[Au-](Cl)(Cl)Cl</smiles> is tetrachloroaurate(1-). It is also related to or classified as gold coordination entity , perchlorometallate anion .


The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(3-fluorophenyl)-3-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])[O-])O)O)O)OP(=O)([O-])[O-]</smiles> is a quadruply-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of alpha-D-glucose 1,6-bisphosphate; major species at pH 7.3. It has a role as an Escherichia coli metabolite and a human metabolite. It is a conjugate base of an alpha-D-glucose 1,6-bisphosphate.


The molecule <smiles>[C@H]1([C@H]([C@H](O)[C@H](O[C@H]1N2C=3C(N=C2)=C(NC/C=C(\C)/CO)N=CN3)CO)O)O</smiles> <smiles>[C@H]1([C@H]([C@H](O)[C@H](O[C@H]1N2C=3C(N=C2)=C(NC/C=C(\C)/CO)N=CN3)CO)O)O</smiles> is an N-glycosylzeatin that is trans-zeatin having a beta-D-glucopyranosyl residue attached at position N-9. It has the role of plant metabolite . It is also related to or classified as glucosyl-N(6)-isopentenyladenine , N-glycosylzeatin .


The molecule <smiles>C1CN(CCN1CCCNC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl)CCCNC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])Cl</smiles> <smiles>C1CN(CCN1CCCNC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl)CCCNC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])Cl</smiles> is 2-chloro-N-[3-[4-[3-[[(2-chloro-5-nitrophenyl)-oxomethyl]amino]propyl]-1-piperazinyl]propyl]-5-nitrobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3(C=CC(=O)C=C3)O)O)O)O</smiles> is a beta-D-glucoside in which the anomeric position is substituted by a 4-hydroxyphenoxy residue and at position 6 by [(2E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoyl]oxy residue. Isolated from Grevillea, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is a beta-D-glucoside, a cyclic ketone, an enoate ester, a monosaccharide derivative and a member of phenols.


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C3C(OC(CC3=O)C4=CC=C(OC)C=C4)=C(C(OC)=C2C)C)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C3C(OC(CC3=O)C4=CC=C(OC)C=C4)=C(C(OC)=C2C)C)CO</smiles> is 5-Hydroxy-7,4'-dimethoxy-6,8-di-C-prenylflavanone 5-O-galactoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(CCCC1(C)C)C</smiles> is a fatty acid ester formed between stearic acid and all-trans-retinol. It derives from an all-trans-retinol and an octadecanoic acid.


The molecule <smiles>C[C@@]1(CSC(=N1)C(C)(C)[C@@H]([C@@H]2CSC(N2)[C@H]3CSC(=N3)C4=CC=CC=C4O)O)C(=O)O</smiles> is a member of the class of thiazolidines that is (4S)-4-methyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid which is substituted at position 2 by a (1S)-1-hydroxy-1-{(4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazolidin-4-yl}-2-methylpropan-2-yl group. A siderophore found in the gram-negative bacterium species, Yersinia enterocolitica and Yersinia pestis. It has a role as a siderophore and a bacterial metabolite. It is a member of phenols, a member of thiazolidines, a monocarboxylic acid and a secondary alcohol. It is a conjugate acid of a yersiniabactin(1-).


The molecule <smiles>C1([C@H](CCC1=O)CC(N[C@H](C(O)=O)[C@H](CC)C)=O)C/C=C\CCO</smiles> <smiles>C1([C@H](CCC1=O)CC(N[C@H](C(O)=O)[C@H](CC)C)=O)C/C=C\CCO</smiles> is an L-isoleucine derivative resulting from the formal condensation of the carboxy group of (3R)-12-hydroxyjasmonic acid with the amino group of L-isoleucine. It is a conjugate acid of N-[(3R)-12-hydroxyjasmonyl]-L-isoleucinate . It is also related to or classified as homoallylic alcohol  . It is also related to or classified as fatty amide , N-acyl-L-alpha-amino acid , L-isoleucine derivative .


The molecule <smiles>CC1=CC=C(C=C1)C=NNC(=O)CN(CC2=CC=CC=C2)S(=O)(=O)C3=CC4=C(C=C3)OCCO4</smiles> <smiles>CC1=CC=C(C=C1)C=NNC(=O)CN(CC2=CC=CC=C2)S(=O)(=O)C3=CC4=C(C=C3)OCCO4</smiles> is 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl-(phenylmethyl)amino]-N-[(4-methylphenyl)methylideneamino]acetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[NH3+][Co-3]([NH3+])([NH3+])([NH3+])([NH3+])[NH3+]</smiles> <smiles>[NH3+][Co-3]([NH3+])([NH3+])([NH3+])([NH3+])[NH3+]</smiles> is A cobalt coordination entity consisting of six amino groups bound to a central cobalt atom. It is also related to or classified as cobalt coordination entity , trivalent inorganic cation .


The molecule <smiles>C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O</smiles> is a tetracycline used for treatment of infections caused by a variety of Gram positive and Gram negative microorganisms including Mycoplasma pneumoniae, Pasteurella pestis, Escherichia coli, Haemophilus influenzae (respiratory infections), and Diplococcus pneumoniae. It has a role as an antibacterial drug, a protein synthesis inhibitor, an antimicrobial agent, an anti-inflammatory drug and a bacterial metabolite. It is a tautomer of an oxytetracycline zwitterion.


The molecule <smiles>CC(CN)N</smiles> is a diamine that is propane substituted by amino groups at positions 1 and 2. Propylenediamine is commonly used as a bidentate ligand in the formation of coordination complexes. It has a role as a ligand.


The molecule <smiles>[H]C(=O)\C=C\CCCCCCCCC(O)=O</smiles> <smiles>[H]C(=O)\C=C\CCCCCCCCC(O)=O</smiles> is A monounsaturated fatty acid comprising dodecanoic acid having a trans-double bond at the 10-position and a 12-oxo group. It has the role of plant hormone . Its functional parent is trans-10-dodecenoic acid .   It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as monounsaturated fatty acid , straight-chain fatty acid , oxo fatty acid .


The molecule <smiles>CC/C=C\\C(/C=C\\CC(C=C)O)O</smiles> is a glycol that is (5Z,8Z)-1,5,8-undecatriene with the two hydroxy substituents located at positions 3 and 7. It is a glycol, a secondary alcohol and an olefinic compound.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)COS(=O)(=O)[O-])OS(=O)(=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O</smiles> is a polysaccharide acid oxoanion arising from global deprotonation of the carboxylic and sulfonic acid groups of the repeating units in chondroitin 4',6'-disulfate; major species at pH 7.3. It derives from a chondroitin 6'-sulfate anion and a chondroitin 4'-sulfate anion.


The molecule <smiles>CCN1C(=C(C=N1)C(=O)C2=C(C(=C(C=C2)S(=O)(=O)C)OCCOC)C)OC(C)OC(=O)OC</smiles> is a benzoylpyrazole that is 1H-pyrazole substituted by an ethyl, 3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzoyl, and 1-[(methoxycarbonyl)oxy]ethoxy groups at positions 1, 4 and 5, respectively. It is an aromatic ether, a benzoylpyrazole, a carbonate ester, a member of toluenes, an aromatic ketone and a sulfone.


The molecule <smiles>C(=O)(O)C[C@H]1[C@@H](C(CC1)=O)C/C=C\CC</smiles> <smiles>C(=O)(O)C[C@H]1[C@@H](C(CC1)=O)C/C=C\CC</smiles> is an oxo monocarboxylic acid that is (3-oxocyclopentyl)acetic acid substituted by a (2Z)-pent-2-en-1-yl group at position 2 of the cyclopentane ring. It has the role of jasmonates . It is a conjugate acid of (+)-jasmonic acid anion . It is also related to or classified as oxo monocarboxylic acid , cyclopentanones .


The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@@H](N([C@H]3C#N)C(=O)CN4CCOCC4)CO</smiles> <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@@H](N([C@H]3C#N)C(=O)CN4CCOCC4)CO</smiles> is (2R,3S,4R)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-1-[2-(4-morpholinyl)-1-oxoethyl]-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(C)C1=CC(=CC=C1)NC(=O)C[C@H]2CC[C@H]3[C@H](O2)COC4=C(C=C(C=C4)NC(=O)C5=NC=CN=C5)C(=O)N3C</smiles> <smiles>CC(C)C1=CC(=CC=C1)NC(=O)C[C@H]2CC[C@H]3[C@H](O2)COC4=C(C=C(C=C4)NC(=O)C5=NC=CN=C5)C(=O)N3C</smiles> is N-[(2R,4aS,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(3-propan-2-ylanilino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>Oc1ccc(cc1O)-c1oc2cc([O-])cc(O)c2c(=O)c1OS([O-])(=O)=O</smiles> <smiles>Oc1ccc(cc1O)-c1oc2cc([O-])cc(O)c2c(=O)c1OS([O-])(=O)=O</smiles> is A flavonoid oxoanion arising from deprotonation of the 7-hydroxy and sufo groups of quercetin 3-sulfate; major species at pH 7.3. It is also related to or classified as aryl sulfate oxoanion  . It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>CNC(=O)C[C@@H]1CC[C@H]2[C@@H](O1)COC3=C(C=C(C=C3)NC(=O)C4=CC(=CC(=C4)F)F)C(=O)N2C</smiles> <smiles>CNC(=O)C[C@@H]1CC[C@H]2[C@@H](O1)COC3=C(C=C(C=C3)NC(=O)C4=CC(=CC(=C4)F)F)C(=O)N2C</smiles> is N-[(2S,4aS,12aR)-5-methyl-2-[2-(methylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,5-difluorobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C1=CC(=CC=C1CC(=O)[O-])Cl</smiles> is a monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of 4-chlorophenylacetic acid. It has a role as a xenobiotic metabolite. It derives from an acetate. It is a conjugate base of a 4-chlorophenylacetic acid.


The molecule <smiles>C[C@@]12CCC3[C@]4(C=CC(=O)C(C4C=C[C@]3(C15C(O5)C(=O)O[C@H]2C6=COC=C6)C)(C)C)C</smiles> <smiles>C[C@@]12CCC3[C@]4(C=CC(=O)C(C4C=C[C@]3(C15C(O5)C(=O)O[C@H]2C6=COC=C6)C)(C)C)C</smiles> is 7DG (7-Desacetoxy-6,7-dehydrogedunin) is a protein kinase R (PKR) inhibitor. 7DG protects macrophages from lethal toxin-induced pyroptosis. It is also related to or classified as organic molecular entity .


The molecule <smiles>[C@H]1([C@H]([C@H](O)[C@H](O[C@H]1N2C=3C(N=C2)=C(NC\C=C(\C)/CO)N=CN3)CO)O)O</smiles> <smiles>[C@H]1([C@H]([C@H](O)[C@H](O[C@H]1N2C=3C(N=C2)=C(NC\C=C(\C)/CO)N=CN3)CO)O)O</smiles> is an N-glycosylzeatin that is cis-zeatin having a beta-D-glucopyranosyl residue attached at position N-9. It has the role of plant metabolite . It is also related to or classified as glucosyl-N(6)-isopentenyladenine , N-glycosylzeatin .


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


The molecule <smiles>C[C@H]1[C@@]2(C(=O)O[C@]3([C@@H](C4=C([C@]5(CC[C@]4([C@@]2(C3=C)C(=O)O1)C)C=CC(=O)OC5(C)C)C)O)C)O</smiles> is a meroterpenoid produced by Aspergillus nidulans. It has a pentacyclic structure which incorporates three lactone functionalities and a spiro union.


The molecule <smiles>[O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3)c2c1</smiles> <smiles>[O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3)c2c1</smiles> is A 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one which is substituted at positions 5 and 7 by phenyl and nitro groups, respectively. It is used as a hypnotic for the short-term management of insomnia and for the treatment of epileptic spasms in infants (West's syndrome). It has the role of anticonvulsant . It has the role of sedative . It has the role of drug metabolite . It has the role of GABA modulator . It has the role of antispasmodic drug . It is also related to or classified as 1,4-benzodiazepinone , C-nitro compound .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N[C@@H]2CO)CN(CC(C)C)C(=O)C3=CC=CC=N3</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N[C@@H]2CO)CN(CC(C)C)C(=O)C3=CC=CC=N3</smiles> is LSM-40132. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=CC=C(C=C1)C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=CC=C3CO)CO)O)O</smiles> is an aryl beta-D-glucoside that is salicin in which the hydrogen of the 2-hydroxy group is replaced by a benzoyl group. It is found in the leaves and bark of willows and poplars. It has a role as a plant metabolite. It is a member of benzyl alcohols, a benzoate ester, a monosaccharide derivative, an aryl beta-D-glucoside and an aromatic primary alcohol. It derives from a salicin.


The molecule <smiles>C\C=C\CCCCCCCCC(O)=O</smiles> <smiles>C\C=C\CCCCCCCCC(O)=O</smiles> is the trans isomer of 10-dodecenoic acid. It is also related to or classified as 10-dodecenoic acid  .


The molecule <smiles>C=1[C@]2([C@]3([C@@]([C@H](OC(=O)CCCCCCCCC)[C@H]([C@@]2([C@]4([C@](C(=O)C(=C4)C)(CC1CO)O)[H])O)C)(C3(C)C)OC(=O)CCCCCCCCC)[H])[H]</smiles> <smiles>C=1[C@]2([C@]3([C@@]([C@H](OC(=O)CCCCCCCCC)[C@H]([C@@]2([C@]4([C@](C(=O)C(=C4)C)(CC1CO)O)[H])O)C)(C3(C)C)OC(=O)CCCCCCCCC)[H])[H]</smiles> is A phorbol ester that is phorbol in which the hydroxy groups at the cyclopropane ring juction (position 13) and the adjacent carbon (position 12) have been converted to the corresponding decanoate esters. A Trpv4-specific ligand. It has the role of TRPV4 agonist . It is also related to or classified as primary allylic alcohol  . It is also related to or classified as tertiary alpha-hydroxy ketone  .  It is also related to or classified as diester  . It is also related to or classified as decanoate ester  . It is also related to or classified as phorbol ester .


The molecule <smiles>COC1=C(C=C(C=C1)C=C2C(=O)N(C(=S)S2)CCC(=O)NC3=NCCS3)OC</smiles> <smiles>COC1=C(C=C(C=C1)C=C2C(=O)N(C(=S)S2)CCC(=O)NC3=NCCS3)OC</smiles> is N-(4,5-dihydrothiazol-2-yl)-3-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCCC(O)CCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(O)CCCCCCCCCC</smiles> is A secondary fatty alcohol that is hexacosane substituted by a hydroxy group at position 11. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as hexacosanol .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a saturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of docosanoyl-CoA (behenoyl-CoA); major species at pH 7.3. It is a saturated fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It derives from a docosanoic acid. It is a conjugate base of a docosanoyl-CoA.


The molecule <smiles>CCC[C@@H]1C[C@H](N(C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)C(C)Cl</smiles> is a carbohydrate-containing antibiotic that is the semisynthetic derivative of lincomycin, a natural antibiotic. It has a role as a xenobiotic and an environmental contaminant. It is a carbohydrate-containing antibiotic, a S-glycosyl compound, a pyrrolidinecarboxamide, an organochlorine compound and a semisynthetic derivative. It derives from a lincomycin.


The molecule <smiles>[Cl-].CCCCOc1ccc(cc1)C(=O)CC[NH+]1CCCCC1</smiles> <smiles>[Cl-].CCCCOc1ccc(cc1)C(=O)CC[NH+]1CCCCC1</smiles> is the hydrochloride salt of dyclonine. It has the role of topical anaesthetic . It is also related to or classified as hydrochloride .


The molecule <smiles>NC(=[NH2+])NOCC[C@H]([NH3+])C([O-])=O</smiles> <smiles>NC(=[NH2+])NOCC[C@H]([NH3+])C([O-])=O</smiles> is an alpha-amino-acid cation that is the conjugate acid of L-canavanine; major species at pH 7.3. It is a conjugate acid of L-canavanine zwitterion . It is a conjugate acid of L-canavanine . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]1OC=2C(=O)C3=C(OC2C4=CC=C(OC)C=C4)C(=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C=C3O)CC=C(C)C)C)[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O</smiles> <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]1OC=2C(=O)C3=C(OC2C4=CC=C(OC)C=C4)C(=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C=C3O)CC=C(C)C)C)[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O</smiles> is Epimedin B. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diglyceride in which the acyl groups at positions 1 and 2 are specifed as stearoyl and arachidonoyl respectively. It derives from an arachidonic acid and an octadecanoic acid.


The molecule <smiles>C/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a N-(sulfooxy)ethanimidoyl group at the anomeric sulfur. It is a conjugate acid of a glucocapparin(1-).


The molecule <smiles>N1(C=2C(=C(N=CN2)N)N=C1)[C@@H]3O[C@H](COP(O)(OC([C@@H](C)N)=O)=O)[C@H]([C@H]3O)O</smiles> <smiles>N1(C=2C(=C(N=CN2)N)N=C1)[C@@H]3O[C@H](COP(O)(OC([C@@H](C)N)=O)=O)[C@H]([C@H]3O)O</smiles> is A purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the carboxylic acid group of D-alanine. Its functional parent is adenosine 5'-monophosphate . It is also related to or classified as purine ribonucleoside 5'-monophosphate , D-alanine derivative .


The molecule <smiles>C1=CC=C2C(=C1)N=C(S2)NNC(=O)C3=CC=C(C=C3)F</smiles> <smiles>C1=CC=C2C(=C1)N=C(S2)NNC(=O)C3=CC=C(C=C3)F</smiles> is N'-(1,3-benzothiazol-2-yl)-4-fluorobenzohydrazide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>N#COOC#N</smiles> <smiles>N#COOC#N</smiles> is dioxidanedicarbonitrile. It is also related to or classified as nitrile  . It is also related to or classified as organic peroxide .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)OC[C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O</smiles> is a glycoside composed of three beta-D-galactosyl residues and one galactitol unit all joined via (1->6)-linkages. It is a glycoside and a tetrasaccharide. It derives from a galactitol.


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N</smiles> is a diadenosyl tetraphosphate compound having the two 5'-adenosyl residues attached at the P(1)- and P(4)-positions. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a P(1),P(4)-bis(5'-adenosyl) tetraphosphate(4-).


The molecule <smiles>CC[C@H]1CC[C@@H]2[C@@H]1C=C[C@H]([C@H]2C(=O)C3=CC=CN3)/C=C/C=C(\\CC)/[C@H]4[C@H](CC[C@@H](O4)[C@@H](C)C(=O)O)C</smiles> is an indene that is (3aS,7aR)-2,3,3a,4,5,7a-hexahydro-1H-indene which is substituted at the 2-pro-R position by a 1H-pyrrol-2-ylcarbonyl group, at the 9-pro-S position by an ethyl group, and at the 5-pro-R position by a hexa-1,3-dineyl group in which position 4 has been substituted by a (2R,3S,6R)-6-[(1R)-1-carboxyethyl]-3-methyltetrahydropyran-2-yl group. It exhibits activity against Gram-positive bacteria as well as antihypertensive and antitumour. It also functions as an effective growth promoter for ruminants. It has a role as a bacterial metabolite, an antibacterial agent, an antineoplastic agent, an animal growth promotant, an ionophore, an antihypertensive agent and an insecticide. It is a member of oxanes, an indene, an aromatic ketone and a monocarboxylic acid.


The molecule <smiles>CCC[C@H]1CCCCN1</smiles> <smiles>CCC[C@H]1CCCCN1</smiles> is A 2-propylpiperidine that has S-configuration. It is also related to or classified as 2-propylpiperidine  .


The molecule <smiles>C/C/1=C\\[C@H]([C@H]2[C@H](/C=C(\\[C@H](CC1)O)/C)OC(=O)C2=C)O</smiles> is a germacrane sesquiterpenoid in which the 10-membered ring contains one E- and one Z- double bond and is fused to a 3-methylenedihydrofuran-2(3H)-one moiety. It has been isolated from Artemesia arbuscala, Anthemis altissima and Tanacetum vulgare. It has a role as a metabolite. It is an organic heterobicyclic compound, a gamma-lactone, a diol and a germacrane sesquiterpenoid.


The molecule <smiles>C=C1[C@H](C[C@@H]([C@H]1CO)O)N2C=NC3=C2N=C(NC3=O)N.O</smiles> is the monohydrate form of entecavir. A synthetic analogue of 2'-deoxyguanosine, entecavir is a nucleoside reverse transcriptase inhibitor with selective antiviral activity against hepatitis B virus. It is phosphorylated intracellularly to the active triphosphate form, which competes with deoxyguanosine triphosphate, the natural substrate of hepatitis B virus reverse transcriptase, inhibiting every stage of the enzyme's activity, although it has no activity against HIV. Enteclavir is used for the treatment of chronic hepatitis B. It has a role as an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor and an antiviral drug. It contains an entecavir (anhydrous).


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=C3F)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=C3F)C</smiles> is 1-[(4R,7S,8S)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>S(OC1=CC=C(CC(=O)C(O)=O)C=C1)(O)(=O)=O</smiles> <smiles>S(OC1=CC=C(CC(=O)C(O)=O)C=C1)(O)(=O)=O</smiles> is 2-oxo-3-[4-(sulfooxy)phenyl]propanoic acid. Its functional parent is pyruvic acid . It is also related to or classified as 2-oxo monocarboxylic acid  .


The molecule <smiles>C1[C@H](OC2=CC(=CC(=C2C1O)O)O)C3=CC=C(C=C3)O</smiles> is a tetrahydroxyflavan in which the four hydroxy substituents are located at positions 4, 4', 5 and 7. It has a role as a metabolite.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(O)CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(O)CCCCCCCC</smiles> is A secondary fatty alcohol that is hexacosane substituted by a hydroxy group at position 9. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as hexacosanol .


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)C(=O)O)O)O)O)O</smiles> is a heparin disaccharide that is N-acetyl-alpha-D-glucosamine in which the hydroxy group at position 4 has been glycosylated by alpha-L-idopyranuronic acid. Sequence: IdoA-GlcNAc It is a heparin disaccharide, an amino disaccharide and an oligosaccharide sulfate.


The molecule <smiles>CCC(C)/C=C/C1=CC2=C(C(=O)[C@@]3([C@H](C2=CO1)[C@H]4C(=O)O[C@@H]([C@H]([C@]4(O3)O)C)C)C)Cl</smiles> is an organic heterotetracyclic compound with formula C23H27ClO6 isolated from Chaetomium globosum. It exhibits antifungal activity against plant pathogenic fungi. It has a role as an antifungal agent and a Chaetomium metabolite. It is an enone, an organochlorine compound, a lactol, an organic heterotetracyclic compound and a delta-lactone.


The molecule <smiles>N=1NC(=C(C1C(=O)NCC)C2=CC=C(C=C2)OC)C3=CC(=C(C=C3O)O)Cl</smiles> <smiles>N=1NC(=C(C1C(=O)NCC)C2=CC=C(C=C2)OC)C3=CC(=C(C=C3O)O)Cl</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of 5-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)pyrazole-3-carboxylic acid with the amino group of ethylamine. It has the role of Hsp90 inhibitor . It is also related to or classified as monomethoxybenzene , pyrazoles , resorcinols , aromatic amide , monochlorobenzenes .


The molecule <smiles>C1[C@]2([C@]3([C@@]([C@@]4([C@](CC([C@@H](C4)C)=O)(CC3)[H])C)(CC[C@@]2([C@H](C1)OC(CC)=O)C)[H])[H])[H]</smiles> <smiles>C1[C@]2([C@]3([C@@]([C@@]4([C@](CC([C@@H](C4)C)=O)(CC3)[H])C)(CC[C@@]2([C@H](C1)OC(CC)=O)C)[H])[H])[H]</smiles> is dromostanolone propionate. It has the role of antineoplastic agent . Its functional parent is metholone . It is also related to or classified as 3-oxo-5alpha-steroid  . It is also related to or classified as steroid ester .


The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)O.CN1CCC2=C(C1)SC(=N2)C(=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=O)C(=O)NC4=NC=C(C=C4)Cl)C(=O)N(C)C</smiles> is an organosulfonate salt obtained by combining equimolar amounts of edoxaban and 4-toluenesulfonic acid. Used (in the form of its monohydrate) for the treatment of deep vein thrombosis and pulmonary embolism. It has a role as an anticoagulant, an EC 3.4.21.6 (coagulation factor Xa) inhibitor and a platelet aggregation inhibitor. It contains an edoxaban(1+).


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


The molecule <smiles>CCCCCCCCCCCC(=O)NCCOP(=O)([O-])OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as lauroyl (dodecanoyl) while the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is a conjugate base of a N-lauroyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=N4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=N4</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C(C=C1)/C=C/C(=O)NCC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of N-cinnamoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a metabolite. It is a monocarboxylic acid anion and a N-acylglycinate. It is a conjugate base of a N-cinnamoylglycine.


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


The molecule <smiles>CN(C1=CC2=CC(=C(C(=C2C=C1)O)N=NC3=C(C4=C(C=C3)C(=CC=C4)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C5=NC(=NC(=N5)Cl)Cl</smiles> is a 2,4-dichloro-1,3,5-triazine with a multi-substituted napthalen-2-yldiazenyl substituent at the 6-position. It has a role as a dye. It is an azo compound and a chloro-1,3,5-triazine.


The molecule <smiles>CCC/C(=C/C(=O)[O-])/C</smiles> is a monounsaturated fatty acid anion resulting from the deprotonation of the carboxy group of (2E)-3-methylhex-2-enoic acid. It is a short-chain fatty acid anion and a monounsaturated fatty acid anion. It is a conjugate base of a (2E)-3-methylhex-2-enoic acid.


The molecule <smiles>CC(CCC1=CC=C(C=C1)O)NCCC2=CC(=C(C=C2)O)O</smiles> is a catecholamine that is 4-(3-aminobutyl)phenol in which one of the hydrogens attached to the nitrogen is substituted by a 2-(3,4-dihydroxyphenyl)ethyl group. A beta1-adrenergic receptor agonist that has cardiac stimulant action without evoking vasoconstriction or tachycardia, it is used as the hydrochloride to increase the contractility of the heart in the management of acute heart failure. It has a role as a cardiotonic drug, a sympathomimetic agent and a beta-adrenergic agonist. It is a secondary amine and a catecholamine.


The molecule <smiles>N=1C=2C(N(C1)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(NC/C=C(\CO)/C)N=CN2</smiles> <smiles>N=1C=2C(N(C1)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(NC/C=C(\CO)/C)N=CN2</smiles> is an N-glycosylzeatin that is cis-zeatin having a beta-D-glucopyranosyl residue attached at position N-7. It has the role of plant metabolite . It is also related to or classified as glucosyl-N(6)-isopentenyladenine , N-glycosylzeatin .


The molecule <smiles>C1=CC(=C(C=C1N=NC2=CC(=C(C=C2)[O-])C(=O)O)C(=O)O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 3,3'-azobis(6-hydroxybenzoic acid) (olsalazine). It is a conjugate base of an olsalazine.


The molecule <smiles>[H][Br+][H]</smiles> <smiles>[H][Br+][H]</smiles> is bromonium. It is a conjugate acid of hydrogen bromide . It is also related to or classified as onium cation .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)NC(=O)C)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)OCCCCCCC=C)NC(=O)C</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)NC(=O)C)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)OCCCCCCC=C)NC(=O)C</smiles> is A glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->3)-beta-D-GlcNAc and the alkenyl alcohol oct-7-en-1-ol. Its functional parent is oct-7-en-1-ol . It is also related to or classified as glycoside  .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=NO3)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=NO3)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-5-methylsulfonyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-isoxazolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)N[C@@H]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[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[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[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)NC(=O)C)O</smiles> is a branched amino octasaccharide consisting of alpha-D-mannose, beta-D-mannose and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->6), (1->4) and (1->4), to the alpha-D-mannose residue of which are linked (1->3) and (1->6) two further alpha-D-mannose residues and to the beta-D-mannose residue of which is (1->3)-linked an alpha-D-mannosyl-(1->2)-alpha-D-mannose unit. It has a role as an epitope. It is a glucosamine oligosaccharide, an amino octasaccharide and a (Hex)6,7(HexNAc)2.


The molecule <smiles>CCNC(=O)C</smiles> is a member of the class of acetamides that is the N-ethyl derivative of acetamide. It has a role as a metabolite.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[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](O[C@H]([C@@H]([C@H]5O)O)O)CO)CO)O)NC(=O)C)CO)O)O)O)O)O</smiles> is alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp in which the configuration at the anomeric carbon of the glucose residue is beta. It has a role as an epitope.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O)O)O)O</smiles> is a glycosylgalactose consisting of an alpha-L-fucopyranose residue and a D-galactopyranose residue joined in sequence by a (1->3) glycosidic bond. It derives from an alpha-L-fucose and a D-galactopyranose.


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


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3CCCCC3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3CCCCC3</smiles> is N-[(5S,6R,9R)-8-(cyclohexylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 23 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>O(C(CC1=CC(O)=C(O)C=C1)C(O)=O)C(=O)/C=C/C2=CC(O)=C(O/C(=C\C3=CC(O)=C(O)C=C3)/C(OC)=O)C=C2</smiles> <smiles>O(C(CC1=CC(O)=C(O)C=C1)C(O)=O)C(=O)/C=C/C2=CC(O)=C(O/C(=C\C3=CC(O)=C(O)C=C3)/C(OC)=O)C=C2</smiles> is Schizotenuin F. Its functional parent is pyruvic acid . It is also related to or classified as 2-oxo monocarboxylic acid  .


The molecule <smiles>CC/C=C/C(CC)CCC[C@]1(C[C@@H]([C@@H](OO1)CC(=O)O)CC)CC</smiles> is a marine-derived polyketide endoperoxide that exhibits strong inhibitory activity against the opportunistic fungal pathogens Candida albicans, Cryptococcus neoformans and Aspergillus fumigatus. It has a role as an antifungal agent and a marine metabolite. It is a monocarboxylic acid, an organic peroxide, a member of dioxanes and a polyketide.


The molecule <smiles>C[C@H](CN)OP(O)(O)=O</smiles> <smiles>C[C@H](CN)OP(O)(O)=O</smiles> is (R)-1-aminopropan-2-yl phosphate. It is a conjugate acid of (R)-1-ammoniopropan-2-yl phosphate(1-) . It is also related to or classified as 1-aminopropan-2-yl phosphate  .


The molecule <smiles>N(c1ccccc1)c1ccc(Nc2ccccc2)cc1</smiles> <smiles>N(c1ccccc1)c1ccc(Nc2ccccc2)cc1</smiles> is an N-substituted diamine that is 1,4-phenylenediamine in which one hydrogen from each amino group is replaced by a phenyl group. It has the role of antioxidant . Its functional parent is p-aminodiphenylamine . It is also related to or classified as N-substituted diamine , secondary amino compound .


The molecule <smiles>Nc1ccc(Nc2ccccc2)cc1</smiles> <smiles>Nc1ccc(Nc2ccccc2)cc1</smiles> is an aromatic amine that is the 4-amino derivative of diphenylamine. It has the role of allergen . Its functional parent is diphenylamine . It is also related to or classified as aromatic amine , secondary amino compound .


The molecule <smiles>CC1=CC(=O)CC([C@@]1(/C=C/C(=C/C(=O)O)/C)O)(C)C</smiles> is a 2-trans-abscisic acid with (R)-configuration at the chiral centre. It is a conjugate acid of a (R)-2-trans-abscisate. It is an enantiomer of a (S)-2-trans-abscisic acid.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@H]1OC)C)C)CC5=CC=NC=C5</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@H]1OC)C)C)CC5=CC=NC=C5</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@@H]([C@H]2[C@@H](C3=NC4=C(N3[C@@H]1O2)N=C(NC4=O)N)OP(=O)(O)O)O</smiles> is an organic heterotetracyclic compound obtained by intramolecular formation of a C-C bond between positions 8 and 5' of dGMP. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, an aromatic amine, a bridged compound, an organic heterotetracyclic compound, a phosphate monoester and a secondary alcohol. It derives from a 2'-deoxyguanosine 5'-monophosphate.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=N/C1=C\c1[nH]c(Cc3[nH]c(Cc4[nH]c(C2)c(CC([O-])=O)c4CCC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O)c(CCC([O-])=O)c1CC([O-])=O</smiles> <smiles>C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=N/C1=C\c1[nH]c(Cc3[nH]c(Cc4[nH]c(C2)c(CC([O-])=O)c4CCC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O)c(CCC([O-])=O)c1CC([O-])=O</smiles> is octaanion of precorrin-1 arising from global deprotonation of the carboxy groups. It is also related to or classified as precorrin carboxylic acid anion .


The molecule <smiles>C([C@@H]1[C@@H]([C@H](C(=O)O1)O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-xylono-1,4-lactone-5-phosphate. Major microspecies at pH 7.3. It is a conjugate base of a D-xylono-1,4-lactone-5-phosphate.


The molecule <smiles>O=C1O[C@](C(=O)OC)(CC2=CC3=C(OC(C)(C)C(C3)OC(=O)C)C=C2)C(=C1O)C4=CC=C(OC(=O)C)C=C4</smiles> <smiles>O=C1O[C@](C(=O)OC)(CC2=CC3=C(OC(C)(C)C(C3)OC(=O)C)C=C2)C(=C1O)C4=CC=C(OC(=O)C)C=C4</smiles> is 4',8''-diacetoxy butyrolactone VI. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=C4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=C4</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(phenylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@]12[C@H](CC3=CC4=C(C=C3[C@H]1N(CC5=C2C=CC6=C5OCO6)C)OCO4)O</smiles> is a benzophenanthridine alkaloid that is chelidonine substituted by a methyl group at position 13. Isolated from the aerial parts of Corydalis incisa, it acts as an acetylcholinesterase inhibitor and also exhibits antineoplastic and hepatoprotective activity. It has a role as a metabolite, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an antineoplastic agent and a hepatoprotective agent. It is a member of isoquinolines, an organic heterohexacyclic compound, a secondary alcohol, a cyclic acetal and a benzophenanthridine alkaloid. It derives from a chelidonine.


The molecule <smiles>O=C(O)C1=C(O)C=CC=C1C=O</smiles> <smiles>O=C(O)C1=C(O)C=CC=C1C=O</smiles> is 6-formylsalicylic acid. Its functional parent is salicylic acid . It is also related to or classified as hydroxybenzoic acid .


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


The molecule <smiles>CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1C=CC2=CCCC[C@@H]2[C@H]1CC[C@@H]3C[C@H](CC(=O)O3)O</smiles> is a member of 2-pyranones, a carbobicyclic compound, a member of hexahydronaphthalenes, a polyketide and a secondary alcohol. It has a role as a fungal metabolite, an anticholesteremic drug, an antilipemic drug, an antiatherosclerotic agent, an antimicrobial agent and an EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is (3R,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]12SCC(C[N+]3(C)CCCC3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C([O-])=O</smiles> <smiles>[H][C@]12SCC(C[N+]3(C)CCCC3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C([O-])=O</smiles> is A cephalosporin bearing (1-methylpyrrolidinium-1-yl)methyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has the role of antibacterial drug . It is also related to or classified as cephalosporin  . It is also related to or classified as oxime O-ether  .


The molecule <smiles>CO/C=C(\\C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)/C(=O)OC</smiles> is an enoate ester that is the methyl ester of (2E)-3-methoxy-2-[2-({[6-(trifluoromethyl)pyridin-2-yl]oxy}methyl)phenyl]prop-2-enoic acid. A cereal fungicide used to control a wide range of diseases including brown rust, tan spot, powdery mildew and net blotch. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an aromatic ether, an enoate ester, an enol ether, an organofluorine compound, a member of pyridines and a methoxyacrylate strobilurin antifungal agent.


The molecule <smiles>O=C(O)[C@H]1N=C(C=2NC3=C(C2C1)NC([C@H](C=4C5=C(C=CC=C5)NC4)[C@@H](O)CO)=C3)C</smiles> <smiles>O=C(O)[C@H]1N=C(C=2NC3=C(C2C1)NC([C@H](C=4C5=C(C=CC=C5)NC4)[C@@H](O)CO)=C3)C</smiles> is Subtipyrroline C. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1CN[C@@H](CN1)C(=O)[O-]</smiles> is an alpha-amino-acid anion that is the conjugate base of piperazine-2-carboxylic acid. It is a conjugate base of a (S)-piperazine-2-carboxylic acid and a (S)-piperazine-2-carboxylic acid zwitterion. It is an enantiomer of a (R)-piperazine-2-carboxylate.


The molecule <smiles>C=12C(=C3C(=C(C(=CC3=CC1C[C@H](OC2=O)C[C@@H](C[C@@H](CCCCC)O)O)OC)C4=C(C5=C(C=6C(O[C@@H](CC6C=C5C=C4OC)C[C@@H](C[C@@H](CCCCC)O)O)=O)O)O)O)O</smiles> <smiles>C=12C(=C3C(=C(C(=CC3=CC1C[C@H](OC2=O)C[C@@H](C[C@@H](CCCCC)O)O)OC)C4=C(C5=C(C=6C(O[C@@H](CC6C=C5C=C4OC)C[C@@H](C[C@@H](CCCCC)O)O)=O)O)O)O)O</smiles> is i would ideally like to have both the M and the P atropisomer, but I don't know how to indicate atropisomerism. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1</smiles> <smiles>CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1</smiles> is an L-valine derivative that is L-valinamide in which alpha-amino group has been acylated by a [(2-isopropyl-1,3-thiazol-4-yl)methyl]methylcarbamoyl group and in which a hydrogen of the carboxamide amino group has been replaced by a (2R,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl group. A CYP3A inhibitor and antiretroviral drug from the protease inhibitor class used to treat HIV infection and AIDS, it is often used as a fixed-dose combination with another protease inhibitor, lopinavir. Also used in combination with dasabuvir sodium hydrate, ombitasvir and paritaprevir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has the role of HIV protease inhibitor . It has the role of xenobiotic . It has the role of antiviral drug . It has the role of environmental contaminant .  It is also related to or classified as carboxamide  . It is also related to or classified as carbamate ester , 1,3-thiazoles , ureas , L-valine derivative .


The molecule <smiles>CC[C@H](C)[C@@H]([NH3+])C([O-])=O</smiles> <smiles>CC[C@H](C)[C@@H]([NH3+])C([O-])=O</smiles> is A D-alpha-amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of D-alloisoleucine; major species at pH 7.3. It is also related to or classified as D-alpha-amino acid zwitterion  .


The molecule <smiles>C/C/1=C\\C[C@@H](/C(=C/C[C@H]([C@]([C@H]([C@@H]2[C@@H]([C@@H](C1)OC(=O)C)C(=C)C(=O)O2)O)(C)O)OC(=O)C)/C)OC(=O)C</smiles> is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a gamma-lactone, an acetate ester, a cembrane diterpenoid, a macrocycle, a tertiary alcohol and a secondary alcohol.


The molecule <smiles>O=C1C(OC)=CC(=O)C(=C1C)C2=C(O)C=C(OC)C(=C2C)OC</smiles> <smiles>O=C1C(OC)=CC(=O)C(=C1C)C2=C(O)C=C(OC)C(=C2C)OC</smiles> is Peniquinone A. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>Clc1ccc2N=C3NC(=O)CN3Cc2c1Cl</smiles> <smiles>Clc1ccc2N=C3NC(=O)CN3Cc2c1Cl</smiles> is A 1,5-dihydroimidazo[2,1-]quinazoline having an oxo substituent at the 2-position and chloro substituents at the 6- and 7-positions. It has the role of cardiovascular drug . It has the role of antifibrinolytic drug . It has the role of anticoagulant . It has the role of platelet aggregation inhibitor . It is also related to or classified as imidazoquinazoline .


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


The molecule <smiles>ONc1cccc2ccccc12</smiles> <smiles>ONc1cccc2ccccc12</smiles> is N-hydroxynaphthalen-1-amine. Its functional parent is 1-naphthylamine . It is also related to or classified as N-substituted amine .


The molecule <smiles>C[N+](C)(C)CCOS(=O)(=O)[O-]</smiles> is an ammonium betaine that is the conjugate base of choline hydrogen sulfate, obtained by deprotonation of the sulfate OH group. It is an ammonium betaine and a member of choline sulfates. It is a conjugate base of a choline hydrogen sulfate.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=N3</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=N3</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2OC(=O)C)(C(=O)OC)O)N(C5=C4C=CC(=C5)OC)C</smiles> is a vinca alkaloid, an alkaloid ester, an organic heteropentacyclic compound, a methyl ester, an acetate ester, a tertiary amino compound and a tertiary alcohol. It is a conjugate base of a vindolinium(1+).


The molecule <smiles>O=CC1=C(OC)C(=C(O)C=C1C)C</smiles> <smiles>O=CC1=C(OC)C(=C(O)C=C1C)C</smiles> is 6-dimethyl-4-hydrxy-2-methoxybenzaldehyde (. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>[NH3+]CC(=O)NC(C(=O)[O-])=CC=1C=CC=CC1</smiles> <smiles>[NH3+]CC(=O)NC(C(=O)[O-])=CC=1C=CC=CC1</smiles> is A dipeptide zwitterion consisting of a glycine attached to a dehydrophenylalanine. Major structure at pH 7.3. It is also related to or classified as dipeptide zwitterion  .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3CC3</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3CC3</smiles> is 1-[(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]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=C(C(=C1O)[O-])[N+]([O-])=O)C</smiles> <smiles>C1=CC(=C(C(=C1O)[O-])[N+]([O-])=O)C</smiles> is A phenolate anion resulting from the deprotonation of the hydroxy group that is ortho to the nitro group of 4-methyl-3-nitrocatechol; the major microspecies at pH 7.3. It is also related to or classified as phenolate anion .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)C(=O)CC3CC3)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)C(=O)CC3CC3)C)OC)C</smiles> is N-[(5S,6S,9S)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCC(=O)OCC(COP(=O)([O-])[O-])OC(=O)CCCCCCCCC</smiles> is a phosphatidate(2-) obtained by deprotonation of both phosphate OH groups of didecanoylphosphatidic acid; major species at pH 7.3. It is a conjugate base of a didecanoylphosphatidic acid.


The molecule <smiles>CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)OC[C@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)OC[C@H]1C)C)OC)C</smiles> is 1-(3-fluorophenyl)-3-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=NO)C(O)=O</smiles> <smiles>CC(=NO)C(O)=O</smiles> is an oxime obtained via formal condensation of pyruvic acid with hydroxylamine. It is a conjugate acid of pyruvate oxime . It is also related to or classified as ketoxime  .


The molecule <smiles>C1=CC=C(C(=C1C)[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>C1=CC=C(C(=C1C)[N+]([O-])=O)[N+]([O-])=O</smiles> is A dinitrotoluene that is toluene in which the hydrogens at positions 2 and 3 have been replaced by nitro groups. It has the role of explosive . It is also related to or classified as dinitrotoluene .


The molecule <smiles>[C@]12(N(C(=C(CS1)C[N+]34CCC(CC3)(C(=O)N)CC4)C([O-])=O)C([C@H]2NC(=O)/C(/C5=NSC(=N5)N)=N\OC)=O)[H]</smiles> <smiles>[C@]12(N(C(=C(CS1)C[N+]34CCC(CC3)(C(=O)N)CC4)C([O-])=O)C([C@H]2NC(=O)/C(/C5=NSC(=N5)N)=N\OC)=O)[H]</smiles> is A fourth-generation cephalosporin antibiotic having (4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups located at positions 3 and 7 respectively. It is also related to or classified as cephalosporin  . It is also related to or classified as thiadiazoles .


The molecule <smiles>C[C@@H]1C[C@@H]([C@H]([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)[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 a conjugate base of a dTDP-alpha-D-desosamine.


The molecule <smiles>C1(=CC(=CC(=C1O)[N+]([O-])=O)C)O</smiles> <smiles>C1(=CC(=CC(=C1O)[N+]([O-])=O)C)O</smiles> is A methylcatechol that is 3-nitrocatechol carrying a methyl substituent at position 5. It is also related to or classified as methylcatechol , nitrotoluene .


The molecule <smiles>Oc1ccc(cc1-n1c2ccc(cc2[nH]c1=O)C(F)(F)F)C(F)(F)F</smiles> <smiles>Oc1ccc(cc1-n1c2ccc(cc2[nH]c1=O)C(F)(F)F)C(F)(F)F</smiles> is A member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one in which the hydrogens at positions 1 and 5 are replaced are replaced by 2-hydroxy-5-(trifluoromethyl)phenyl and trifluoromethyl groups, respectively. It is an opener/activator of the large-conductance calcium-activated potassium channel (Bkca). It has the role of potassium channel opener .  It is also related to or classified as phenols  . It is also related to or classified as benzimidazoles , (trifluoromethyl)benzenes .


The molecule <smiles>[Li+].[Li+].[O-]S(=O)(=O)[O-]</smiles> is a metal sulfate in which the counterion is lithium and the ratio of lithium to sulfate is 2:1. It has a role as an antidepressant. It contains a lithium(1+).


The molecule <smiles>Cl[C@H]1C(O[C@]2(C(=O)C=3C(=[N+]=N)C(O)=CC(C3C([C@]2(C1)C)=O)=O)C/C=C(/CCC=C(C)C)\C)(C)C</smiles> <smiles>Cl[C@H]1C(O[C@]2(C(=O)C=3C(=[N+]=N)C(O)=CC(C3C([C@]2(C1)C)=O)=O)C/C=C(/CCC=C(C)C)\C)(C)C</smiles> is 7-Demethyl SF2415A3. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3=CC=CC=N3</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3=CC=CC=N3</smiles> is 2-methoxy-N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(2-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=C(C(=CC=C1C)[N+]([O-])=O)[N+](=O)[O-]</smiles> <smiles>C1=C(C(=CC=C1C)[N+]([O-])=O)[N+](=O)[O-]</smiles> is A dinitrotoluene in which the methyl group is meta to one of the nitro groups and para to the other. A uellow crystalline compound that is virtually insoluble in water but dissolves in most organic solvents. It has the role of explosive . It is also related to or classified as dinitrotoluene .


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]2OC[C@@H]3[C@H]([C@@H]([C@H](C(O3)O)O)O)O)CO)O)O)CO)O)O</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, alpha-D-mannopyranose and D-glucopyranose residues joined in sequence by (1->2) and (1->6) glycosidic bonds. It is an amino trisaccharide and a member of acetamides.


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


The molecule <smiles>C=1(C(=C(C=CC1O)C)Cl)O</smiles> <smiles>C=1(C(=C(C=CC1O)C)Cl)O</smiles> is A chlorocatechol that is catechol which is substituted by a chlorine at position 3 and a methyl group at position 4. Its functional parent is 4-methylcatechol . It is also related to or classified as chlorocatechol , methylcatechol , monochlorobenzenes .


The molecule <smiles>[H][C@]12SCC(C=C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC(O)=O)\c1csc(N)n1)C(O)=O</smiles> <smiles>[H][C@]12SCC(C=C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC(O)=O)\c1csc(N)n1)C(O)=O</smiles> is A third-generation cephalosporin antibiotic bearing vinyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It is used in the treatment of gonorrhoea, tonsilitis, pharyngitis, bronchitis, and urinary tract infections. It has the role of antibacterial drug . It has the role of drug allergen . It is also related to or classified as cephalosporin  .


The molecule <smiles>[Cu++]</smiles> <smiles>[Cu++]</smiles> is an ion of copper carrying a double positive charge. It has the role of cofactor .  It is also related to or classified as monoatomic dication  . It is also related to or classified as copper cation , divalent metal cation .


The molecule <smiles>CN\\1C2=CC=CC=C2O/C1=C\\C=C\\C3=CC=[N+](C=C3)CCC[N+](C)(C)C.[I-].[I-]</smiles> is a cyanine dye and an organic iodide salt. It has a role as a fluorochrome. It contains a Po-Pro-3(2+).


The molecule <smiles>C1(=C(C=CC(=C1)[N+](=O)[O-])C)Cl</smiles> <smiles>C1(=C(C=CC(=C1)[N+](=O)[O-])C)Cl</smiles> is A nitrotoluene that is p-nitrotoluene in which one of the hydrogens that is ortho to the methyl group has been replaced by a chlorine. A pale yellow crystalline compound that is insoluble in water but dissolves in most organic solvents, it is used in the manufacture of dyes. It is also related to or classified as nitrotoluene , monochlorobenzenes .


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


The molecule <smiles>C1[C@@H]([C@@H]([C@H](C(O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O)O</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of UDP-L-arabinose; major species at pH 7.3. It is a conjugate base of an UDP-L-arabinose.


The molecule <smiles>[H]C(=CCl)C([O-])=O</smiles> <smiles>[H]C(=CCl)C([O-])=O</smiles> is A monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of 3-chloroacrylic acid. It is also related to or classified as monocarboxylic acid anion  .


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


The molecule <smiles>C=1(C(=C(C=CC1O)Cl)C)O</smiles> <smiles>C=1(C(=C(C=CC1O)Cl)C)O</smiles> is A chlorocatechol that is catechol which is substituted by a methyl group at position 3 and a chlorine at position 4. Its functional parent is 3-methylcatechol . It is also related to or classified as chlorocatechol , methylcatechol , monochlorobenzenes .


The molecule <smiles>COC(C(C)=C)=O</smiles> <smiles>COC(C(C)=C)=O</smiles> is an enoate ester having methacrylic acid as the carboxylic acid component and methanol as the alcohol component. It has the role of allergen . It has the role of polymerisation monomer . Its functional parent is methacrylic acid . It is also related to or classified as methyl ester  . It is also related to or classified as enoate ester  .


The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@H](CO)O</smiles> is a 1-acyl-sn-glycerol that is the S-enantiomer of 2,3-dihydroxypropyl dodecanoate (glyceryl monolaurate). It is a 1-acyl-sn-glycerol and a 1-monolauroylglycerol. It is an enantiomer of a 3-lauroyl-sn-glycerol.


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


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


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


The molecule <smiles>C1(=C(C(=CC=C1)[N+](=O)[O-])C)Cl</smiles> <smiles>C1(=C(C(=CC=C1)[N+](=O)[O-])C)Cl</smiles> is A nitrotoluene that is toluene in which the hydrogens ortho- to the methyl group have been replaced by a chlorine and a nitro group. A low-melting (37 degreeC) solid. It is also related to or classified as volatile organic compound , nitrotoluene , monochlorobenzenes .


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


The molecule <smiles>C1=CC(=C(C=C1Cl)Cl)C(=O)O</smiles> is a chlorobenzoic acid that is benzoic acid in which the ring hydrogens at positions 2 and 4 are substituted by chloro groups. It has a role as a bacterial metabolite. It is a dichlorobenzene and a chlorobenzoic acid. It derives from a benzoic acid. It is a conjugate acid of a 2,4-dichlorobenzoate.


The molecule <smiles>C(N[C@H](C(N[C@H](C=O)C[C@@]1(CCNC1=O)[H])=O)CC(C)C)([C@@H](NC(OCC2=CC=CC=C2)=O)CC3=C4C(=CC=C3)C=CC=C4)=O</smiles> <smiles>C(N[C@H](C(N[C@H](C=O)C[C@@]1(CCNC1=O)[H])=O)CC(C)C)([C@@H](NC(OCC2=CC=CC=C2)=O)CC3=C4C(=CC=C3)C=CC=C4)=O</smiles> is Benzyl N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate. It has the role of anticoronaviral agent . It is also related to or classified as dipeptide  .


The molecule <smiles>C1(=C(C(=CC=C1O)[N+]([O-])=O)C)O</smiles> <smiles>C1(=C(C(=CC=C1O)[N+]([O-])=O)C)O</smiles> is A nitrotoluene that is 2-nitrotoluene carrying two hydroxy substituents at positions 5 and 6.  It is also related to or classified as catechols  . It is also related to or classified as nitrotoluene .


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


The molecule <smiles>CC(C1=CC2=CC=CC=C2S1)N(C(=O)N)O</smiles> is a member of the class of 1-benzothiophenes that is 1-benzothiophene in which the hydrogen at position 2 is replaced by a 1-[carbamoyl(hydroxy)amino]ethyl group. A selective 5-lipoxygenase inhibitor, it inhibits the formation of leukotrienes LTB4, LTC4, LDT4, and LTE4. It is used for the management of chronic asthma. It has a role as an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, a non-steroidal anti-inflammatory drug, an anti-asthmatic drug and a leukotriene antagonist. It is a member of ureas and a member of 1-benzothiophenes. It derives from a hydride of a 1-benzothiophene.


The molecule <smiles>C1(C(O)=O)=CC[C@@](C=2CC(CCC2)(C)C)(CC1)[H]</smiles> <smiles>C1(C(O)=O)=CC[C@@](C=2CC(CCC2)(C)C)(CC1)[H]</smiles> is A sesquiterpene phytoalexin that is (S)-beta-macrocarpene in which the methyl group that is attached to a double bond has undergone formal oxidation to give the corresponding carboxylic acid. It is produced by maize (Zea mays) to provide biochemical protection against fungal infection. Its functional parent is (S)-beta-macrocarpen-15-ol . It is a conjugate acid of zealexin A1(1-) . It is also related to or classified as sesquiterpene phytoalexin , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>C1=CC=C(C(=C1)/C(=C/C=C/C(=O)C(=O)O)/[O-])N</smiles> is a 6-oxo monocarboxylic acid anion which is obtained by removal of a proton from the carboxylic acid group of (2E,4E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid. It is a 6-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a (2E,4E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid.


The molecule <smiles>CC1CNC(=O)NC1=O</smiles> <smiles>CC1CNC(=O)NC1=O</smiles> is A pyrimidone obtained by formal addition of hydrogen across the 5,6-position of thymine. It has the role of metabolite . It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is thymine . It is also related to or classified as pyrimidone .


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


The molecule <smiles>[C@]123[C@H](O1)[C@](C(C=C2[C@]4([C@](CC3)(C([C@@H](C(C4)=O)O)(C)C)[H])C)=O)(C=C)C</smiles> <smiles>[C@]123[C@H](O1)[C@](C(C=C2[C@]4([C@](CC3)(C([C@@H](C(C4)=O)O)(C)C)[H])C)=O)(C=C)C</smiles> is an organic heterotetracyclic compound that is ent-pimara-9(11),15-diene which is substituted by oxo groups at position 2 and 12, by a beta-epoxide at the 8,14 position, and by an alpha-hydroxy group at position 3. It has the role of plant metabolite . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as epoxide  .  It is also related to or classified as enone  . It is also related to or classified as organic heterotetracyclic compound .


The molecule <smiles>OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F</smiles> <smiles>OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F</smiles> is Niflumic acid. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O[C@@H](CC2=O)C4=C(C=CC(=C4)O)O)O</smiles> is a flavanone glycoside that is (2S)-flavanone substituted by methyl groups at positions 6 and 8, hydroxy groups at positions 5, 2' and 5' and a beta-D-glucopyranosyloxy residue at position 7. Isolated from the leaves of Myrcia multiflora, it exhibits inhibitory activity against alpha-glucosidase and aldose reductase. It has a role as a metabolite, an EC 3.2.1.20 (alpha-glucosidase) inhibitor and an EC 1.1.1.21 (aldehyde reductase) inhibitor. It is a trihydroxyflavanone, a flavanone glycoside, a beta-D-glucoside and a monosaccharide derivative.


The molecule <smiles>CCCCC(C1CCCC=C1C(=O)O)=O</smiles> <smiles>CCCCC(C1CCCC=C1C(=O)O)=O</smiles> is A cyclohexenecarboxylic acid that is cyclohex-1-ene-1-carboxylic acid which is substituted by a pentanoyl group at position 6. It is also related to or classified as ketone  . It is also related to or classified as cyclohexenecarboxylic acid , oxo carboxylic acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>CC(=O)N[C@@H](CSC1=C(C(=O)C=C2C1=NC3=C(O2)C=CC(=C3)C(=O)[O-])N)C(=O)[O-]</smiles> is an L-alpha-amino-acid anion obtained by deprotonation of the two carboxy groups of grixazone B. It is a conjugate base of a grixazone B.


The molecule <smiles>[H]C(=CCl)C(O)=O</smiles> <smiles>[H]C(=CCl)C(O)=O</smiles> is A chlorocarboxylic acid that is acrylic acid in which one of the hydrogens at position 3 is substituted by chlorine. Its functional parent is acrylic acid . It is a conjugate acid of 3-chloroacrylate . It is also related to or classified as monocarboxylic acid , chlorocarboxylic acid .


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


The molecule <smiles>C1=CC(=CC=C1)CC(OCC[C@H](CCCC(=C)C)C)=O</smiles> <smiles>C1=CC(=CC=C1)CC(OCC[C@H](CCCC(=C)C)C)=O</smiles> is A carboxylic ester resulting from the formal condensation of phenylacetic acid with (3S)-3,7-dimethyloct-7-en-1-ol. It has the role of flavouring agent . Its functional parent is phenylacetic acid . It is also related to or classified as carboxylic ester  . It is also related to or classified as olefinic compound .


The molecule <smiles>[C@H]1([C@@H]([C@H](CO[C@H]1C\C(=C\C(OCCCCCCCCC([O-])=O)=O)\C)C[C@]2([C@](O2)([H])[C@@H](C)[C@H](C)O)[H])O)O.[Ca+2].O.[C@H]1([C@@H]([C@H](CO[C@H]1C\C(=C\C(OCCCCCCCCC([O-])=O)=O)\C)C[C@]2([C@](O2)([H])[C@@H](C)[C@H](C)O)[H])O)O.O</smiles> <smiles>[C@H]1([C@@H]([C@H](CO[C@H]1C\C(=C\C(OCCCCCCCCC([O-])=O)=O)\C)C[C@]2([C@](O2)([H])[C@@H](C)[C@H](C)O)[H])O)O.[Ca+2].O.[C@H]1([C@@H]([C@H](CO[C@H]1C\C(=C\C(OCCCCCCCCC([O-])=O)=O)\C)C[C@]2([C@](O2)([H])[C@@H](C)[C@H](C)O)[H])O)O.O</smiles> is A hydrate that is the dihydrate form of mupirocin calcium. It is an antibacterial drug used for the treatment of skin infections such as impetigo caused by Staphylococcus aureus and meticillin-resistant Staphylococcus aureus (MRSA). It has the role of antiinfective agent . It has the role of antibacterial drug . It has the role of protein synthesis inhibitor . It is also related to or classified as hydrate .


The molecule <smiles>CC1=CC(=CC=C1)OCC(C[NH2+]CCC2=CC(=C(C=C2)OC)OC)O.[Cl-]</smiles> is the hydrochloride salt of bevantolol. It has a role as a calcium channel blocker, a beta-adrenergic antagonist, an antihypertensive agent and an anti-arrhythmia drug. It contains a bevantolol.


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CN=CN=C3)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CN=CN=C3)C</smiles> is 1-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCC(C\C=C\CCCCCCCC(=O)OCCC)O</smiles> <smiles>CCCCCCC(C\C=C\CCCCCCCC(=O)OCCC)O</smiles> is Polyoxyethylene (600) monoricinoleate. It is also related to or classified as fatty acid ester  .


The molecule <smiles>CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)OC[C@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)OC[C@H]1C)C)OC)C</smiles> is 4-fluoro-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COc1ccc2c(CCC(c3ccccc3)=C2c2ccc(OCCN3CCCC3)cc2)c1</smiles> <smiles>COc1ccc2c(CCC(c3ccccc3)=C2c2ccc(OCCN3CCCC3)cc2)c1</smiles> is Nafoxidine. It is also related to or classified as benzenes , naphthalenes , ring assembly .


The molecule <smiles>S([C@@]12N(C(=O)[C@]3(SC)C[C@@H]4[C@H](N3C1=O)[C@@H](O)CCC4=O)[C@@H]5[C@@H](O)C=CC([C@@H]5C2)=O)C</smiles> <smiles>S([C@@]12N(C(=O)[C@]3(SC)C[C@@H]4[C@H](N3C1=O)[C@@H](O)CCC4=O)[C@@H]5[C@@H](O)C=CC([C@@H]5C2)=O)C</smiles> is Epicoccin J. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1CNCCC1(C2=CC=C(C=C2)C3=CNN=C3)C4=CC=C(C=C4)Cl</smiles> is a member of the class of piperidines carrying two aryl substituents (4-chlorophenyl and 4-(pyrazol-4-yl)phenyl) at position 4. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and an antineoplastic agent. It is a member of pyrazoles, a member of piperidines and a member of monochlorobenzenes.


The molecule <smiles>[183W]</smiles> <smiles>[183W]</smiles> is the stable isotope of niobium with relative atomic mass 182.950225, 14.3 atom percent natural abundance and nuclear spin 1/2. It is also related to or classified as tungsten  .


The molecule <smiles>OC(=O)CN(CC(O)=O)CC(O)=O</smiles> <smiles>OC(=O)CN(CC(O)=O)CC(O)=O</smiles> is nitrilotriacetic acid. It has the role of carcinogenic agent . It has the role of nephrotoxic agent . It is a conjugate acid of nitrilotriacetate(1-) . It is also related to or classified as tricarboxylic acid , NTA .


The molecule <smiles>C1CC([C@@]2(C=CC=3C(C(=C(C(C3[C@@]2(C)C1)=O)O)C(C)C)=O)[H])(C)C</smiles> <smiles>C1CC([C@@]2(C=CC=3C(C(=C(C(C3[C@@]2(C)C1)=O)O)C(C)C)=O)[H])(C)C</smiles> is CHEMBL242491. It has the role of anticoronaviral agent . It is also related to or classified as diterpenoid  .


The molecule <smiles>C=12C=CC=CC1NC=C2CC(NC(CC(=O)O)=O)C(O)=O</smiles> <smiles>C=12C=CC=CC1NC=C2CC(NC(CC(=O)O)=O)C(O)=O</smiles> is A tryptophan derivative resulting from the formal condensation of the alpha-amino group of tryptophan with malonic acid. Its functional parent is malonic acid . It is also related to or classified as secondary carboxamide  . It is also related to or classified as tryptophan derivative , dicarboxylic acid .


The molecule <smiles>[H][C@]12CC[C@]3(C)[C@@H](O)[C@@](C)(O)C[C@@]3([H])[C@]1([H])CCc1cc(OC)ccc21</smiles> <smiles>[H][C@]12CC[C@]3(C)[C@@H](O)[C@@](C)(O)C[C@@]3([H])[C@]1([H])CCc1cc(OC)ccc21</smiles> is mytatrienediol. It is also related to or classified as 16beta-hydroxy steroid  . It is also related to or classified as 17beta-hydroxy steroid  .


The molecule <smiles>C1=CC=C(C=C1)OC2=NC3=C(C=C2)C=C(C=C3)O</smiles> is a monohydroxyquinoline that is 6-hydroxyquinoline in which the hydrogen at position 2 is replaced by a phenoxy group. It is a monohydroxyquinoline and an aromatic ether.


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3F)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3F)C</smiles> is N-[(4R,7R,8R)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CNC1=CC=CC=C1C(OC)=O</smiles> <smiles>CNC1=CC=CC=C1C(OC)=O</smiles> is A methyl ester resulting from the formal condensation of the carboxy group of N-methylanthranilic acid with methanol. It has the role of animal metabolite . It has the role of plant metabolite . It has the role of fungal metabolite . Its functional parent is N-methylanthranilic acid . It is also related to or classified as methyl ester  . It is also related to or classified as benzoate ester , substituted aniline , secondary amino compound .


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


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCC)C(=O)O)O</smiles> is a forty-six membered mycolic acid consisting of 3-hydroxydotriacontanoic acid having a tetradecyl group at the 2-position. It is a mycolic acid and a 3-hydroxy fatty acid.


The molecule <smiles>O=C1O[C@@H](CC=2C1=C(O)C=C(O)C2)C[C@H](OC(=O)C3=C(O)C=C(O)C=C3C[C@H](OC(=O)C[C@H](OC(=O)C4=C(O)C=C(O)C=C4C[C@H](OC(=O)C[C@H](O)C)C)C)C)C</smiles> <smiles>O=C1O[C@@H](CC=2C1=C(O)C=C(O)C2)C[C@H](OC(=O)C3=C(O)C=C(O)C=C3C[C@H](OC(=O)C[C@H](OC(=O)C4=C(O)C=C(O)C=C4C[C@H](OC(=O)C[C@H](O)C)C)C)C)C</smiles> is Menisporopsin B. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=CC2=O)C)COC(=O)CC(CC(O)=O)(C)O</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=CC2=O)C)COC(=O)CC(CC(O)=O)(C)O</smiles> is A monosaccharide derivative resulting from the formal condensation of the hydroxy group of 2-methyl-4-oxo-4H-pyran-3-yl beta-D-glucopyranoside with the carboxy group of 3-hydroxy-3-methylglutaric acid. It has the role of plant metabolite . Its functional parent is beta-D-glucose . Its functional parent is 3-hydroxy-3-methylglutaric acid . Its functional parent is 3-hydroxy-2-methyl-4-pyrone . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as dicarboxylic acid monoester , monosaccharide derivative .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3CCCCC3</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3CCCCC3</smiles> is N-[(4R,7S,8S)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>Cl[Ni]Cl</smiles> <smiles>Cl[Ni]Cl</smiles> is A compound of nickel and chloride in which the ratio of nickel (in the +2 oxidation state) to chloride is 1:2. It has the role of calcium channel blocker . It has the role of hapten . It is also related to or classified as nickel coordination entity .


The molecule <smiles>C1C(OC(=O)C2=C1C=CC=C2O)C3=CC=C(C=C3)O</smiles> is a member of the class of dihydroisocoumarins that is 3,4-dihydroisocoumarin substituted by a hydroxy group at position 8 and a 4-hydroxyphenyl group at position 3. It has been isolated from the roots of Scorzonera judaica and exhibits anti-allergic activity. It has a role as an anti-allergic agent and a plant metabolite. It is a member of phenols and a member of dihydroisocoumarins. It derives from a 3,4-dihydroisocoumarin.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C</smiles> is N-[(4R,7R,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>CC(C)=CCC1=C(C=CC=2C3=C(C=4C=CC(=CC4OC3=O)O)OC12)O</smiles> <smiles>CC(C)=CCC1=C(C=CC=2C3=C(C=4C=CC(=CC4OC3=O)O)OC12)O</smiles> is A member of the class of coumestans that is coumestrol with a prenyl substituent at position 10. It has the role of plant metabolite . Its functional parent is coumestrol . It is also related to or classified as delta-lactone  .   It is also related to or classified as coumestans  . It is also related to or classified as polyphenol , organic heterotetracyclic compound , olefinic compound .


The molecule <smiles>COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)OC)OC)O</smiles> is a member of the class of flavonols that is flavonol substituted by an additional hydroxy group at position 5 and methoxy groups at positions 7, 8 and 4' respectively. It has a role as a plant metabolite. It is a trimethoxyflavone, a member of flavonols and a dihydroxyflavone. It derives from a flavonol.


The molecule <smiles>OC(=O)c1cccc(Cl)c1</smiles> <smiles>OC(=O)c1cccc(Cl)c1</smiles> is A monochlorobenzoic acid carrying a chloro substituent at position 3. It has the role of drug metabolite . Its functional parent is benzoic acid . It is a conjugate acid of 3-chlorobenzoate . It is also related to or classified as monochlorobenzoic acid .


The molecule <smiles>CC(=O)O[C@H](CC(CCCCCCC/C=C\C/C=C\CCCCC)=O)CO</smiles> <smiles>CC(=O)O[C@H](CC(CCCCCCC/C=C\C/C=C\CCCCC)=O)CO</smiles> is A long-chain primary fatty alcohol that is henicosan-1-ol which carries an acetoxy group at position 2, keto group at position 4, and two double bonds at positions 12 and 15. It is also related to or classified as ketone  . It is also related to or classified as acetate ester  . It is also related to or classified as long-chain primary fatty alcohol  .


The molecule <smiles>COC1=C(C(=C(C(=C1)O)CC2=CC=CC=C2O)O)C(=O)/C=C/C3=CC=CC=C3</smiles> is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2' and 4', 2-hydroxy benzyl group at position 3' and methoxy group at position 6'. It is isolated from the aerial parts of Ellipeiopsis cherrevensis and exhibits antibacterial, antimalarial and antineoplastic activity. It has a role as a metabolite, an antimalarial, an antibacterial agent and an antineoplastic agent. It is a member of chalcones and a member of resorcinols. It derives from a trans-chalcone.


The molecule <smiles>CC(C)c1cccc(C(C)C)c1N=[U]123456789([Te]c%10ccccc%10)C%10(C)C1(C)C2(C)C3(C)C4%10C.CC51C6(C)C7(C)C8(C)C91C</smiles> <smiles>CC(C)c1cccc(C(C)C)c1N=[U]123456789([Te]c%10ccccc%10)C%10(C)C1(C)C2(C)C3(C)C4%10C.CC51C6(C)C7(C)C8(C)C91C</smiles> is A uranium coordination entity consisting of uranium(V) bound to two pentamethylcyclopentadienyl groups, a 2,6-diisopropylanilino group (via a U=N bond) and a phenyltelluryl group. It is also related to or classified as uranium coordination entity , organotellurate .


The molecule <smiles>O1[C@@]23/C(/C=CC2NCC[C@@H]13)=C/C</smiles> <smiles>O1[C@@]23/C(/C=CC2NCC[C@@H]13)=C/C</smiles> is Dihydroabikoviromycin.  It is also related to or classified as epoxide  . It is also related to or classified as piperidines .


The molecule <smiles>C1CC(C)(C)[C@@]2(CC[C@]3(C=C(C(C=C3[C@@]2(C)C1)=O)C(C)C)O)[H]</smiles> <smiles>C1CC(C)(C)[C@@]2(CC[C@]3(C=C(C(C=C3[C@@]2(C)C1)=O)C(C)C)O)[H]</smiles> is (4Bs,8aS,10aR)-10a-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-one. It has the role of anticoronaviral agent . It is also related to or classified as diterpenoid  .


The molecule <smiles>C=1(C(=CC=C(C1)CCC(/C=C/CCC=2C=C(C(=C(C2)OC)O)OC)=O)O)OC</smiles> <smiles>C=1(C(=CC=C(C1)CCC(/C=C/CCC=2C=C(C(=C(C2)OC)O)OC)=O)O)OC</smiles> is A diarylheptanoid that is (4E)-hept-4-en-3-one substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 7. It has been isolated from the rhizomes of Zingiber officinale. It has the role of plant metabolite . It is also related to or classified as guaiacols  . It is also related to or classified as enone  . It is also related to or classified as diarylheptanoid .


The molecule <smiles>CSc1nnc(c(=O)n1N)C(C)(C)C</smiles> <smiles>CSc1nnc(c(=O)n1N)C(C)(C)C</smiles> is A member of the class of  1,2,4-triazines that is 1,2,4-triazin-5(4H)-one substituted by an amino group at position 4, tert-butyl group at position 6 and a methylsulfanyl group at position 3. It has the role of herbicide . It has the role of agrochemical . It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as organic sulfide  . It is also related to or classified as 1,2,4-triazines , cyclic ketone .


The molecule <smiles>CC(=CCC1=C2C(=C(C3=C1OC4=C(C3=O)C=C(C=C4)O)O)C=CC(O2)(C)C)C</smiles> is a member of the class of pyranoxanthones that is 2H,6H-pyrano[3,2-b]xanthen-6-one substituted by hydroxy, geminal methyl and a prenyl group at positions 5, 8, 2 and 12 respectively. It is isolated from the stem bark of Calophyllum brasiliense and exhibits significant inhibitory activity against 12-O-tetradecanoylphorbol-13-acetate induced Epstein-Barr virus early antigen activation in Raji cells. It has a role as a metabolite and an antineoplastic agent. It is a member of pyranoxanthones and a polyphenol.


The molecule <smiles>C1([C@]2([C@](CC[C@@H]1O)(C=3C(=CC2)[C@]4([C@@](CC3)(C)[C@](CC4)([C@@H](CC/C=C(/CO)\C)C)[H])C)C)[H])(C)C</smiles> <smiles>C1([C@]2([C@](CC[C@@H]1O)(C=3C(=CC2)[C@]4([C@@](CC3)(C)[C@](CC4)([C@@H](CC/C=C(/CO)\C)C)[H])C)C)[H])(C)C</smiles> is A tetracyclic triterpenoid that is lanosta-7,9(11),24-triene which is substituted by hydroxy groups at positions 3 and 27. It has been isolated from several Ganoderma species. It has the role of antiviral agent . It has the role of hepatoprotective agent . 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 3beta-sterol  . It is also related to or classified as tetracyclic triterpenoid .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CN=CC=C3)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CN=CC=C3)C</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)CO</smiles> <smiles>[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)CO</smiles> is an N-acylsphingosine in which the ceramide N-acyl group is specified as 30-[(9Z,12Z)-octadeca-9,12-dienoyloxy]triacontanoyl. It is also related to or classified as N-(omega-linoleoyloxy-ultra-long chain fatty acyl)sphingosine  . It is also related to or classified as omega-linoleoyloxy-O-ultra-long chain acylceramide  . It is also related to or classified as N-acylsphingosine  .


The molecule <smiles>O=c1cc[nH]c(=S)[nH]1</smiles> <smiles>O=c1cc[nH]c(=S)[nH]1</smiles> is A nucleobase analogue that is uracil in which the oxo group at C-2 is replaced by a thioxo group. It has the role of metabolite . It has the role of antithyroid drug . Its functional parent is uracil . It is also related to or classified as thiocarbonyl compound , nucleobase analogue .


The molecule <smiles>C1=CC(=C(C=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl)Cl</smiles> is a pentachlorobiphenyl in which the chlorines are located at the 3, 4, 5, 3', and 4' positions. It is a pentachlorobiphenyl and a trichlorobenzene.


The molecule <smiles>CC[C@@H](O)[C@@H](C)\C=C(/C)\C=C\[C@@]1(O)[C@H](C)C[C@H](CC)C(=O)[C@@H]1C</smiles> <smiles>CC[C@@H](O)[C@@H](C)\C=C(/C)\C=C\[C@@]1(O)[C@H](C)C[C@H](CC)C(=O)[C@@H]1C</smiles> is A polyketide isolated from the marine actinomycete Salinispora pacifica. It has the role of marine metabolite . It has the role of bacterial metabolite .  It is also related to or classified as diol  . It is also related to or classified as polyketide  . It is also related to or classified as cyclohexanones , olefinic 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)S(=O)(=O)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is 4,4,4-trifluoro-N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1</smiles> <smiles>CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1</smiles> is A dicarboxylic acid diamide that is amphetamine is substituted on nitrogen by a (2,6-dimethylphenoxy)acetyl group and on the carbon alpha- to nitrogen by a (1S,3S)-1-hydroxy-3-{[(2S)-3-methyl-2-(2-oxotetrahydropyrimidin-1-yl)butanoyl]amino}-4-phenylbutyl group. An antiretroviral of the protease inhibitor class, it is used against HIV infections as a fixed-dose combination with another protease inhibitor, ritonavir. It has the role of anticoronaviral agent . It has the role of HIV protease inhibitor . It has the role of antiviral drug . It is also related to or classified as amphetamines , dicarboxylic acid diamide .


The molecule <smiles>C[C@H]1CC[C@@H]([C@@]2([C@H]([C@]3(C[C@]12C)C(=O)OCC3=C)OC(C)=O)[H])OC(=O)[C@@H](C)CC</smiles> <smiles>C[C@H]1CC[C@@H]([C@@]2([C@H]([C@]3(C[C@]12C)C(=O)OCC3=C)OC(C)=O)[H])OC(=O)[C@@H](C)CC</smiles> is A sesquiterpene lactone that is (3R,3a'R)-decahydrospiro[furan-3,2'-indene] carrying an oxo, methylene, acetoxy, [(2S)-2-methylbutanoyl]oxy, methyl and methyl groups at positions 2, 4, 3', 4', 7' and 7a', respectively. It has the role of plant metabolite . It is also related to or classified as gamma-lactone  .   It is also related to or classified as acetate ester  . It is also related to or classified as sesquiterpene lactone , oxaspiro compound .


The molecule <smiles>CC1=C(C=C(C=C1)N=C=S)N=C=S</smiles> is a toluene meta-diisothiocyanate in which the isothiocyanato groups are at positions 2 and 4 relative to the methyl group on the benzene ring. It has a role as a hapten.


The molecule <smiles>[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C</smiles> <smiles>[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C</smiles> is DY-751. It has the role of fluorochrome . It is also related to or classified as organic sodium salt .


The molecule <smiles>COc1cccc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O</smiles> <smiles>COc1cccc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O</smiles> is A monomethoxybenzene that is 6-methoxyphenol substituted by a (all-trans)-hexaprenyl group at position 2. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as 2-methoxy-6-(all-trans-polyprenyl)phenol  .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C3=C(NC=C3CC#N)C=CC2)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C3=C(NC=C3CC#N)C=CC2)CO</smiles> is Cappariloside A. Its functional parent is indole-3-acetonitrile . It is also related to or classified as indoles .


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


The molecule <smiles>CC1(C2=CC=CC=C2N(C1=O)CCN3CCC(CC3)C(=O)C4=CC=C(C=C4)F)C</smiles> is a member of the class of oxindoles that is 1-ethyl-3,3-dimethyl-1,3-dihydro-2H-indol-2-one in which the ethyl group has been substituted at position 2 by a 4-(p-fluorobenzoyl)piperidin-1-yl group. It is a potent and selective antagonist for the 5-hydroxytryptamine 1D (5-HT1D) receptor. It has a role as a serotonergic antagonist and a receptor modulator. It is a member of monofluorobenzenes, an aromatic ketone, a member of piperidines, a member of oxindoles and a tertiary amino compound. It is a conjugate base of a LY-310762(1+).


The molecule <smiles>CCC(C)C1CC(C(C)CC)C(=C1)C(CC(C(C(=O)O)O)O)O</smiles> <smiles>CCC(C)C1CC(C(C)CC)C(=C1)C(CC(C(C(=O)O)O)O)O</smiles> is A carbocyclic compound that is 3,5-di-sec-butylcyclopentene which is substituted by a 4-carboxy-1,3,4-trihydroxybutyl group at position 1. It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as carbocyclic compound , hydroxy monocarboxylic acid .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCCC3</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCCC3</smiles> is N-[(5S,6S,9R)-8-[cyclopentyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[C@]12(N(C(=C(CS1)/C=C/C[N+](CC(N)=O)(CC)C)C(=O)[O-])C([C@H]2NC(=O)/C(/C3=NSC(=N3)N)=N\OCF)=O)[H]</smiles> <smiles>[C@]12(N(C(=C(CS1)/C=C/C[N+](CC(N)=O)(CC)C)C(=O)[O-])C([C@H]2NC(=O)/C(/C3=NSC(=N3)N)=N\OCF)=O)[H]</smiles> is A fourth-generation cephalosporin antibiotic having (1E)-3-[(2-amino-2-oxoethyl)(ethyl)methylazaniumyl]prop-1-en-1-yl and {(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[(fluoromethoxy)imino]acetyl}amino side groups located at positions 3 and 7 respectively. It has the role of antimicrobial agent . It is also related to or classified as cephalosporin  . It is also related to or classified as thiadiazoles .


The molecule <smiles>C([C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O</smiles> is an optically inactive hexitol having meso-configuration. It has a role as a metabolite, a human metabolite, an Escherichia coli metabolite and a mouse metabolite.