mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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.
The molecule <smiles>O=C1N[C@H](C(=O)N2C1=CCC2)CC3=CC=CC=C3</smiles> is Cyclo(6,7-en-Pro-L-Phe). Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1[C@@H](C(C)([C@]2([H])C=CC3=C([C@@]2(C)C1)C=C(OC(=O)C)C(C(C)C)=C3)C)OC(C)=O</smiles> is [(2S,4As,10aR)-6-acetyloxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthren-2-yl] acetate. It has the role of anticoronaviral agent. It is also related to or classified as diterpenoid .
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> is 4,4,4-trifluoro-N-[[(3R,9R,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>O=C(CCCCCCCC(O)=O)/C=C/C=C\C/C=C\CC</smiles> is 9-OxoOTrE. It is also related to or classified as long-chain fatty acid . It is also related to or classified as oxo fatty acid.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3</smiles> is N-[[(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]-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC(=C(C(=C4)OC)O[C@@H](CO)[C@@H](C5=C(C(=CC=C5)O)OC)O)OC</smiles> is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a neolignan, a dimethoxybenzene, a furofuran, a member of phenols, a primary alcohol and a secondary alcohol.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(#CCC#CCCCCCCCC(O)=O)CCCCC</smiles> is an octadecadiynoic acid having its triple bonds at positions 9 and 12. It is also related to or classified as octadecadiynoic acid.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=NC=CN=C3</smiles> is 2-methoxy-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@@H]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](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O)O)O</smiles> is a trisaccharide consisting of an alpha-D-galactopyranose residue and two beta-D-glucopyranose residues joined in sequence by (1->2) and (1->4) glycosidic linkages. It derives from a beta-cellobiose and an alpha-D-galactose.
The molecule <smiles>O=C1O[C@]23O[C@]4([C@H]1[C@@]5([C@H](C(CCC5)(C)C)CC4=O)C)CC[C@H]2[C@H](C(=O)O)[C@]6(CCCC([C@@H]6C3)(C)C)C</smiles> is Officinalic acid. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
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=C(C=C3)C(=O)O</smiles> is 4-[[[(3S,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1(OC2=CC(O)=C3C(OC=C(C3=O)C4=CC=C(O)C=C4)=C2)OC(COC(C)=O)C(O)C(O)C1O</smiles> is 6''-O-acetylgenistin. Its functional parent is kaempferol. It is also related to or classified as 7-hydroxyflavonol .
The molecule <smiles>S([C@@]1(N(C(=O)[C@@H](SC)NC1=O)C)C)C</smiles> is Lasiodipline A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OS(=O)(=O)[O-])C)OS(=O)(=O)[O-]</smiles> is a steroid sulfate oxoanion obtained by deprotonation of both sulfo groups of 5alpha-androstan-3alpha,17beta-diol disulfate It is a conjugate base of a 5alpha-androstane-3alpha,17beta-diol disulfate.
The molecule <smiles>O=CC=1NC(COCCC2=CC=C(O)C=C2)=CC1</smiles> is Ilanepyrrolal. It is also related to or classified as alcohol . It is also related to or classified as phenols .
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@H](C)CO)C)CNC</smiles> is N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1C=2C(OC(C=3C=CC(=CC3)O)=C1OC4C(O)C(O)C(C(O4)COC(CC(=O)O)=O)O)=CC(=CC2O)O</smiles> is 6''-malonylastragalin. Its functional parent is kaempferol. It is also related to or classified as 7-hydroxyflavonol .
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O</smiles> is an anthocyanin cation that is cyanidin(1+) carrying a single beta-D-galactosyl substituent at position 3. It has the role of plant metabolite. It has the role of food component. Its functional parent is cyanidin cation. It is a conjugate acid of cyanidin 3-O-beta-D-galactoside betaine. It is also related to or classified as beta-D-galactoside . It is also related to or classified as anthocyanin cation . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>C[C@@H](C(=O)C1=CC=CC=C1)NC</smiles> is a 2-methylamino-1-phenylpropan-1-one that has (S)-configuration. It is a conjugate base of a (S)-methcathinone(1+). It is an enantiomer of a (R)-methcathinone.
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)OC[C@@H]1C)C)OC)C</smiles> is 1-[(5R,6R,9S)-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]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CCCC(CCCCCCO)=O)CCCCC(O)=O</smiles> is an omega-hydroxy-long-chain fatty acid that is hexadecanoic acid substituted by an oxo group at position 10 and by a hydroxy group at position 16. It has the role of plant metabolite. It is also related to or classified as omega-hydroxy-long-chain fatty acid . It is also related to or classified as oxo fatty 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)CC3=CC=CC=N3</smiles> is 2-methoxy-N-[(5S,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.