mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@]1(CC[C@]2(O)[C@H]3CN(C)[C@H]4C[C@H](C)C[C@@]([H])(CC2=N1)[C@@]4([H])C3)C[C@@]1([H])C[C@H](C)C[C@@]2([H])N(CCC[C@@]12[H])C(C)=O</smiles> is an organonitrogen heterocyclic compound that is lucidine B in which the hydrogen at the 4a position of the dodecahydrobenzo[5,6]cyclohepta[1,2-b]pyridinyl moiety is substituted by a hydroxy group. Its functional parent is lucidine B. It is also related to or classified as tertiary alcohol . It is also related to or classified as organonitrogen heterocyclic compound, decahydroquinoline alkaloid, tertiary amino compound.
The molecule <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O</smiles> is A member of the class of mastopyrans that is a 14-amino acid polypeptide comprising isoleucyl, asparaginyl, leucyl, lysyl, alanyl, isoleucyl, alanyl, alanyl, leucyl, alanyl, lysyl, lysyl, leucyl, and phenylalninamide residues coupled in sequence. It is the major active component of the venom of the hornet Vespa affinis and causes degranulation of mast cells. It exhibits antimicrobial activity against both Gram-positive and -negative bacteria as well as haemolytic activity on chicken, human and sheep erythrocytes. It has the role of antibacterial agent. It is also related to or classified as peptidyl amide, mastoparans.
The molecule <smiles>C(CN1CCCCC1)Oc1ccc(cc1)-c1cnc2c(cnn2c1)-c1ccncc1</smiles> is A pyrazolopyrimidine that is pyrazolo[1,5-a]pyrimidine which is substituted at positions 3 and 6 by pyridin-4-yl and p-[2-(piperidin-1-yl)ethoxy]phenyl groups, respectively. It is a potent, selective, reversible, and ATP-competitive inhibitor of AMPK (AMP-activated protein kinase, EC 2.7.11.31) and a selective inhibitor of bone morphogenetic protein (BMP) signaling. It has the role of EC 2.7.11.31 {[hydroxymethylglutaryl-CoA reductase (NADPH)] kinase} inhibitor. It has the role of bone morphogenetic protein receptor antagonist. It is also related to or classified as piperidines, pyridines, aromatic ether, pyrazolopyrimidine.
The molecule <smiles>CN(C1CCCCC1)c1nccc(n1)-c1cnc2ccccn12</smiles> is an aminopyrimidine that is N-cyclohexyl-N-methylpyrimidin-2-amine in which the pyrimidine ring is substituted at position 4 by an imidazo[1,2-a]pyridin-3-yl group. It is an inhibitor of interleukin-1 receptor-associated kinase 4 (IRAK-4; EC 2.7.11.1). It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is also related to or classified as aminopyrimidine, imidazopyridine.
The molecule <smiles>C=CCSSSCC=C</smiles> is an organic trisulfide that is trisulfane in which both of the hydrogens are replaced by allyl groups. A component of the essential oil of garlic and a major component of the traditional Chinese medicine allitridium, it exhibits antifungal, antitumour and antioxidant activity. It has the role of antioxidant. It has the role of insecticide. It has the role of antineoplastic agent. It has the role of vasodilator agent. It has the role of antilipemic drug. It has the role of antiprotozoal drug. It has the role of platelet aggregation inhibitor. It has the role of estrogen receptor antagonist. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It is also related to or classified as organic trisulfide .
The molecule <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O</smiles> is A member of the class of mastopyrans that is a 14-amino acid polypeptide comprising isoleucyl, asparaginyl, leucyl, lysyl, alanyl, isoleucyl, alanyl, alanyl, phenylalanyl, alanyl, lysyl, lysyl, leucyl, and leucinamide residues coupled in sequence. It is the major active component of the venom of the hornet Vespa ducalis and causes degranulation of mast cells. It exhibits antimicrobial activity against both Gram-positive and -negative bacteria as well as haemolytic activity on chicken, human and sheep erythrocytes. It has the role of antibacterial agent. It is also related to or classified as peptidyl amide, mastoparans.
The molecule <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(N)=O</smiles> is A member of the class of mastopyrans that is a 14-amino acid polypeptide comprising isoleucyl, lysyl, tryptophyl, lysyl, alanyl, isoleucyl, leucyl, aspartyl, alanyl, valyl, lysyl, lysyl, valyl, and isoleucinamide residues coupled in sequence. It is the major active component of the venom of the hornet Vespa analis and causes degranulation of mast cells. It exhibits antimicrobial activity against both Gram-positive and -negative bacteria as well as haemolytic activity on chicken, human and sheep erythrocytes. It has the role of antibacterial agent. It is also related to or classified as peptidyl amide, mastoparans.
The molecule <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O</smiles> is A member of the class of mastopyrans that is a 14-amino acid polypeptide comprising isoleucyl, asparaginyl, leucyl, lysyl, alanyl, isoleucyl, alanyl, alanyl, leucyl, alanyl, lysyl, lysyl, leucyl, and leucinamide residues coupled in sequence. It is the major active component of the venom of the hornet Vespa mandarinia and causes degranulation of mast cells. It exhibits antimicrobial activity against both Gram-positive and -negative bacteria as well as haemolytic activity on chicken, human and sheep erythrocytes. It has the role of antibacterial agent. It is also related to or classified as peptidyl amide, mastoparans.
The molecule <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O</smiles> is A member of the class of mastopyrans that is a 14-amino acid polypeptide comprising isoleucyl, asparaginyl, tryptophyl, lysyl, glycyl, isoleucyl, alanyl, alanyl, methionyl, alanyl, lysyl, lysyl, leucyl, and leucinamide residues coupled in sequence. It is the major active component of the venom of the hornet Vespa velutina and causes degranulation of mast cells. It exhibits antimicrobial activity against both Gram-positive and -negative bacteria as well as haemolytic activity on chicken, human and sheep erythrocytes. It has the role of antibacterial agent. It is also related to or classified as peptidyl amide, mastoparans.
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O</smiles> is A member of the class of mastopyrans that is a 14-amino acid polypeptide comprising leucyl, lysyl, leucyl, lysyl, seryl, isoleucyl, valyl, seryl, tryptophyl, alanyl, lysyl, lysyl, valyl, and leucinamide residues coupled in sequence. It is the major active component of the venom of the hornet Vespa basalis and causes degranulation of mast cells. It exhibits antimicrobial activity against both Gram-positive and -negative bacteria as well as haemolytic activity on chicken, human and sheep erythrocytes. It has the role of antibacterial agent. It is also related to or classified as peptidyl amide, mastoparans.
The molecule <smiles>C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@H](C[C@H]1C(O)=O)Sc1ccccc1</smiles> is A proline derivative that is 4-(phenylsulfanyl)-L-proline in which the amine proton is replaced by a (2S)-3-(benzoylsulfanyl)-2-methylpropanoyl group. A prodrug for zofenoprilat. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It has the role of vasodilator agent. It has the role of anticonvulsant. It has the role of prodrug. It has the role of apoptosis inhibitor. It has the role of cardioprotective agent. It is a conjugate acid of zofenopril(1-).   It is also related to or classified as thioester . It is also related to or classified as N-acyl-L-amino acid, aryl sulfide, L-proline derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@@H](N)CO</smiles> is an amino alcohol that is 2-amino-propane-1-ol in which one of the hydroxyl hydrogens is replaced by a hexedecyl group (the S-enantiomer).  It is also related to or classified as ether . It is also related to or classified as amino alcohol.
The molecule <smiles>CCOc1cc(ccc1OC)[C@@H](CS(C)(=O)=O)N1C(=O)c2cccc(NC(C)=O)c2C1=O</smiles> is A member of the class of isoindoles that is isoindole-1,3-dione substituted at position 4 by an acetamido group and at position 1 by a 1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl group. Used for treatment of psoriatic arthritis. It has the role of non-steroidal anti-inflammatory drug. It has the role of phosphodiesterase IV inhibitor. It is also related to or classified as N-acetylarylamine .  It is also related to or classified as sulfone . It is also related to or classified as phthalimides . It is also related to or classified as aromatic ether.
The molecule <smiles>OC(=O)c1ccc2nc(oc2c1)-c1cc(Cl)cc(Cl)c1</smiles> is A member of the class of 1,3-benzoxazoles that is 1,3-benzoxazole-6-carboxylic acid in which the hydrogen at position 2 is replaced by a 3,5-dichlorophenyl group. Used (as its meglumine salt) for the amelioration of transthyretin-related hereditary amyloidosis. It has the role of central nervous system drug. It is a conjugate acid of tafamidis(1-). It is also related to or classified as dichlorobenzene . It is also related to or classified as monocarboxylic acid, 1,3-benzoxazoles.
The molecule <smiles>[H][C@@]12Cc3ccc(O)c(Oc4ccc(C[C@]5([H])N(C)CCc6cc(OC)c(OC)c(Oc7cc1c(CCN2C)cc7OC)c56)cc4)c3</smiles> is A macrocycle that is oxyacanthan that is substituted by methoxy groups at positions 6, 6', and 7, methyl groups at positions 2 and 2', and a hydroxy group at the 12' position.   It is also related to or classified as phenols .  It is also related to or classified as macrocycle . It is also related to or classified as bisbenzylisoquinoline alkaloid, isoquinolines, tertiary amino compound.
The molecule <smiles>COc1cc(O)c2c(c1)oc(-c1cc(O)c(OC)cc1O)c(OC)c2=O</smiles> is A trihydroxyflavone that is flavone substituted by hydroxy groups at positioms 5, 2' and 5' and methoxy groups at positions 3, 7 and 4' respectively. It has the role of plant metabolite. Its functional parent is flavone. It is also related to or classified as trihydroxyflavone, trimethoxyflavone.
The molecule <smiles>COc1ccc(cc1O)-c1oc2cc(OC)c(O)c(O)c2c(=O)c1OC</smiles> is A trihydroxyflavone that is flavone substituted by hydroxy groups at positioms 5, 6 and 3' and methoxy groups at positions 3, 7 and 4' respectively. It has the role of plant metabolite. Its functional parent is flavone. It is also related to or classified as trihydroxyflavone, trimethoxyflavone.
The molecule <smiles>NC(=O)C1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)N1CCCCC1</smiles> is A member of the class of  bipiperidines that is 1,4'-bipiperidine which is substituted at the 1' and 4' positions by 4-(p-fluorophenyl)-4-oxobutyl and carboxamide groups, respectively. A first generation antipsychotic, its properties are generally similar to those of haloperidol. It has the role of serotonergic antagonist. It has the role of dopaminergic antagonist. It has the role of first generation antipsychotic. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as organofluorine compound . It is also related to or classified as bipiperidines, tertiary amino compound, aromatic ketone.
The molecule <smiles>CCOC(=O)C1=C(C)NC(C)=C(C1c1c(F)c(F)c(F)c(F)c1F)C(=O)OCC</smiles> is A dihydropyridine that is that is 1,4-dihydropyridine which is substituted at positions 2 and 6 by methyl groups, at positions 3 and 5 by ethoxycarbonyl groups, and at position 4 by a pentafluorophenyl group. An L-type calcium channel alpha1-subunit antagonist. When exposed to the microscopic soil nematode Caenorhabditis elegans, nemadipine-A induces a variety of defects including those affecting morphology and egg laying. It has the role of calcium channel blocker.  It is also related to or classified as ethyl ester . It is also related to or classified as dihydropyridine . It is also related to or classified as diester . It is also related to or classified as dicarboxylic acids and O-substituted derivatives, pentafluorobenzenes.
The molecule <smiles>C1(CCCCC1)C(C2=CC=CC=C2)(C(OCC#CCN(CC)CC)=O)O</smiles> is A racemate comprising equimolar amounts of (R)-oxybutynin and esoxybutynin. An antispasmodic used for the treatment of overactive bladder. It has the role of local anaesthetic. It has the role of calcium channel blocker. It has the role of muscarinic antagonist. It has the role of parasympatholytic. It has the role of muscle relaxant. It has the role of antispasmodic drug. It is also related to or classified as tertiary amino compound, racemate.
The molecule <smiles>Cc1cc(Nc2nc(nc3ccccc23)-c2ccccc2)n[nH]1</smiles> is A member of the class of aromatic amines that is ammonia with two of the hydrogens replaced by 5-methylpyrazol-3-yl and 2-phenylquinazolin-4-yl groups. It has the role of EC 2.7.11.26 (tau-protein kinase) inhibitor. It is also related to or classified as pyrazoles, aromatic amine, quinazolines, secondary amino compound.
The molecule <smiles>C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCCN)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4</smiles> is an artemisinin derivative in which the lactone of (+)-artemisinin has been converted into the corresponding lactol 2-aminoethyl ether [beta (S) configuration at the new stereocentre]. It is also related to or classified as primary amino compound, artemisinin derivative.
The molecule <smiles>OC(=O)C(O)=O.C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCCN)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4</smiles> is the maleate salt of beta-aminoarteether. Synthetic artemisinin derivative with potent immunosuppressive activity. It has the role of allergen. It is also related to or classified as maleate salt.
The molecule <smiles>COc1cc2O[C@H]3O[C@@H]4O[C@@H]4[C@@]3(O)c2c2oc(=O)c3C(=O)CCc3c12</smiles> is A member of the class of aflatoxins that is obtained by the formal epoxidation across the 8,9-double bond of aflatoxin M1. It has the role of xenobiotic metabolite. Its functional parent is aflatoxin M1.  It is also related to or classified as tertiary alcohol . It is also related to or classified as epoxide . It is also related to or classified as aflatoxin, aromatic ether, cyclic ketal, aromatic ketone.
The molecule <smiles>COc1cc2O[C@H]3OC=C[C@@]3(O)c2c2oc(=O)c3C(=O)CCc3c12</smiles> is A member of the class of aflatoxins that is aflatoxin B1 in which the hydrogen at position 9a is replaced by a hydroxy group. It has the role of mammalian metabolite. It has the role of Aspergillus metabolite. It has the role of human xenobiotic metabolite. Its functional parent is aflatoxin B1.  It is also related to or classified as tertiary alcohol . It is also related to or classified as aflatoxin, aromatic ether, aromatic ketone.
The molecule <smiles>CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1</smiles> is an anilide obtained by formal condensation of the amino group of aniline with the carboxy group of 2-methyl-5,6-dihydro-4,4-dioxo-1,4-oxathiine-3-carboxylic acid. A fungicide for the control of rust diseases on ornamentals, cereals and nursery trees as well as fairy rings on turf. It has the role of EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor. It has the role of antifungal agrochemical. It is also related to or classified as anilide . It is also related to or classified as sulfone . It is also related to or classified as oxacycle, organosulfur heterocyclic compound, anilide fungicide.
The molecule <smiles>COC1=C(C)C(=O)c2c(O)cc([O-])cc2C1=O</smiles> is an organic anion that is the conjugate base of 2-O,3-dimethylflaviolin, obtained by deprotonation of the 7-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as organic anion.
The molecule <smiles>COc1cc2O[C@H]3OC=C[C@H]3c2c2oc(=O)c3C(=O)C[C@H](O)c3c12</smiles> is A member of the class of aflatoxins that is aflatoxin B1 in which the hydrogen at the pro-3S position is replaced by a hydroxy group. It has the role of carcinogenic agent. It has the role of human xenobiotic metabolite. Its functional parent is aflatoxin B1. It is also related to or classified as aflatoxin, aromatic ether, aromatic ketone.
The molecule <smiles>COC1=C(C)C(=O)c2c(O)cc(OC\C=C(/C)CCC=C(C)C)cc2C1=O</smiles> is A hydroxy-1,4-naphthoquinone that is 3-methylflaviolin in which the hydroxyl hydrogens at positions 2 and 7 are replaced by methyl and geranyl groups respectively. It has the role of bacterial metabolite. Its functional parent is flaviolin.  It is also related to or classified as phenols . It is also related to or classified as enol ether . It is also related to or classified as hydroxy-1,4-naphthoquinone, olefinic compound.
The molecule <smiles>C[C@@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A 3-oxo-5alpha- steroid that is 5alpha-pregane-3-one carrying an additional hydroxy substituent at the 20beta-position. It is also related to or classified as 3-oxo-5alpha-steroid . It is also related to or classified as 20-hydroxy steroid.
The molecule <smiles>C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)C=O</smiles> is A C21-steroid that is cortisone in which the 21-hydroxy group has been oxidised to the corresponding aldehyde. Its functional parent is progesterone.  It is also related to or classified as tertiary alpha-hydroxy ketone .    It is also related to or classified as 11-oxo steroid . It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as C21-steroid . It is also related to or classified as steroid aldehyde, 17alpha-hydroxy steroid, 20-oxo steroid, 21-oxo steroid.
The molecule <smiles>C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)C=O</smiles> is A C21-steroid that is cortisol in which the 21-hydroxy group has been oxidised to the corresponding aldehyde. Its functional parent is progesterone.  It is also related to or classified as tertiary alpha-hydroxy ketone .  It is also related to or classified as 11beta-hydroxy steroid .   It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as C21-steroid . It is also related to or classified as steroid aldehyde, 17alpha-hydroxy steroid, 20-oxo steroid, 21-oxo steroid.
The molecule <smiles>COC1=C(C)C(=O)c2c(O)c(c([O-])cc2C1=O)C(C)(CCC=C(C)C)C=C</smiles> is an organic anion that is the conjugate base of 6-linalyl-2-O,3-dimethylflaviolin, obtained by deprotonation of the 7-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as organic anion.
The molecule <smiles>COc1cc2O[C@H]3O[C@H]4O[C@H]4[C@H]3c2c2oc(=O)c3C(=O)CCc3c12</smiles> is A member of the class of aflatoxins that is obtained by the formal epoxidation across the 8,9-double bond of aflatoxin B1. It has the role of xenobiotic metabolite. Its functional parent is aflatoxin B1.  It is also related to or classified as epoxide . It is also related to or classified as aflatoxin, aromatic ether, cyclic ketal, aromatic ketone.
The molecule <smiles>C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A bile acid anion that is the conjugate base of ursodeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as cholanic acid anion, bile acid anion.
The molecule <smiles>COC[C@H](C[C@H]1O[C@@H](C[C@@H](O)C1(C)C)[C@@H](NC(=O)[C@@H](O)[C@]1(CC(=C)[C@@H](C)[C@@H](C)O1)OC)OC)OC</smiles> is A polyketide and carboxamide produced by a (Pseudomonas) bacterial endosymbiont of certain rove beetles (genus Paederus). Pederin is the agent responsible for the vesicant effects (linear or Paederus dermatitis) when the beetle is crushed against the skin. It is a powerful inhibitor of protein biosynthesis and mitosis and a potent antitumour agent. It has the role of antineoplastic agent. It has the role of antimitotic. It has the role of bacterial metabolite. It has the role of vesicant. It is also related to or classified as secondary carboxamide . 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 secondary alcohol . It is also related to or classified as oxanes, cyclic ketal.
The molecule <smiles>C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)C=O</smiles> is A C21-steroid that is progesterone carrying two additional oxo substituents at positions 11 and 21. Its functional parent is progesterone.    It is also related to or classified as 11-oxo steroid . It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as C21-steroid . It is also related to or classified as steroid aldehyde, 20-oxo steroid, 21-oxo steroid.
The molecule <smiles>Cc1cn2[C@H]3C[C@H](OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4O)n4ccc(N)nc4=O)n4cnc5c(N)ncnc45)n4cnc5c4nc(N)[nH]c5=O)n4cnc5c4nc(N)[nH]c5=O)n4cc(C)c(=O)[nH]c4=O)n4cnc5c(N)ncnc45)[C@@H](COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4CO)n4cnc5c4nc(N)[nH]c5=O)n4ccc(N)nc4=O)n4cnc5c4nc(N)[nH]c5=O)n4cc(C)c(=O)[nH]c4=O)n4cnc5c4nc(N)[nH]c5=O)n4cnc5c(N)ncnc45)N4[C@@H](c1nc2=O)[C@@](C)(O)C(=O)NC4=O)O3</smiles> is A single-strand DNA oligonucleotide comprised of three deoxyadenosine, two deoxycytidine, four thymidine and eight deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence G-C-G-T-G-A-T-T-A-T-G-G-A-C, with a (6-4) lesion at the central two thymidine residues. It is also related to or classified as single-stranded DNA oligonucleotide.
The molecule <smiles>Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)n3ccc(N)nc3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)O2)c(=O)[nH]c1=O</smiles> is A single-strand DNA oligonucleotide comprised of four deoxyadenosine, eight deoxycytidine, four thymidine and two deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence C-C-G-T-C-C-A-T-A-A-T-C-A-C-T-C-G-C. It is also related to or classified as single-stranded DNA oligonucleotide.