mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]1O</smiles> is an adenosine 3'-phosphate that is ADP carrying a phospate group at the 3'-position. It is potent inhibitor of bovine pancreatic ribonuclease A. Its functional parent is ADP. It is also related to or classified as adenosine 5'-phosphate, adenosine 3'-phosphate.
The molecule <smiles>COC1=CC=CC=C1C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CCCCN4[C@H]3CO)C(=O)C5CCC5</smiles> is cyclobutyl-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)Cc3ccc(OC)c(O2)c13</smiles> is A benzazepine alkaloid isolated from certain species of daffodils. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It has the role of cholinergic drug. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of antidote to curare poisoning. It has the role of plant metabolite. It is also related to or classified as organic heterotetracyclic compound, benzazepine alkaloid, benzazepine alkaloid fundamental parent, tertiary amino compound.
The molecule <smiles>CC(C)c1cc2ccc3c(C)c(C)ccc3c2cc1O</smiles> is A diterpenoid that is multicaulin in which the methoxy group at position 12 is replaced by a hydroxy group. A norabietane derivative, it is isolated from the roots of Salvia multicaulis and exhibits antitubercular activity. It has the role of metabolite. It has the role of antitubercular agent. It is also related to or classified as diterpenoid .  It is also related to or classified as phenols . It is also related to or classified as phenanthrenes.
The molecule <smiles>Cc1nc(sc1CCOP(O)(O)=O)C(O)=O</smiles> is 1,3-Thiazole substituted at C-2, -4 and -5 with carboxy, methyl and 2-(phosphonooxy)ethyl groups respectively. It is a conjugate acid of 2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate(3-). It is also related to or classified as monoalkyl phosphate, 1,3-thiazoles.
The molecule <smiles>CN1C[C@@H](C[C@H]2[C@H]1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5</smiles> is an ergoline alkaloid that is the N-benzyloxycarbonyl derivative of lysergamine. A 5-HT2 antagonist. Also 5-HT1 antagonist and 5-HT1D ligand. Has moderate affinity for 5-HT6 and high affinity for 5-HT7. It has a role as a serotonergic antagonist and a dopamine agonist. It is an ergoline alkaloid and a carbamate ester.
The molecule <smiles>CCS(=O)(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)C3CCCCC3)C4=CC=CC=C4)CO</smiles> is cyclohexyl-[(2S,3R)-1-ethylsulfonyl-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an aryl beta-D-glucoside that is salicyl alcohol in which the phenolic hydrogen has been replaced by a beta-D-glucosyl residue. It has the role of metabolite. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. It has the role of antipyretic. It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It has the role of prodrug. Its functional parent is salicyl alcohol.   It is also related to or classified as aromatic primary alcohol . It is also related to or classified as benzyl alcohols, aryl beta-D-glucoside.
The molecule <smiles>CC(C)[C@H]1CC[C@@]2([C@@H]3[C@H]1[C@H](C2=C)CC3)C</smiles> is a sesquiterpene that is octahydro-1H-1,4-methanoindene bearing methyl, isopropyl and methylene substituents at positions 4, 7 and 8 respectively (the 1R,3aS,4R,7R,7aR-isomer). It is a sesquiterpene and a bridged compound.
The molecule <smiles>C\C=C1/[C@@H]2Cc3[nH]c(=O)ccc3[C@@]1(N)CC(C)=C2</smiles> is A sesquiterpene alkaloid isolated from a club moss Huperzia serrata that has been shown to exhibit neuroprotective activity. It is also an effective inhibitor of acetylcholinesterase and has attracted interest as a therapeutic candidate for Alzheimer's disease. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of neuroprotective agent. It has the role of nootropic agent. It has the role of plant metabolite. It is also related to or classified as sesquiterpene alkaloid, organic heterotricyclic compound, pyridone, primary amino compound.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=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 polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA It is a polyunsaturated fatty acyl-CoA(4-), a 3-substituted propionyl-CoA(4-) and a (7Z,10Z,13Z,16Z)-docosatetraenoyl derivative. It is a conjugate base of a (7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA.
The molecule <smiles>C1[C@H]([C@H](C2=C(O1)C=C(C=C2)O)O)C3=C(C=C(C=C3)O)O</smiles> is a member of the class of hydroxyisoflavans that is isoflavan-4-ol which is substituted at positions 7, 2' and 4' by hydroxy groups (the 3R,4R stereoisomer). It is a member of hydroxyisoflavans and a member of resorcinols.
The molecule <smiles>C=1(C=CC=CC1)\C=C\C(=O)O[C@@H]2[C@@H]([C@@H]3[NH+]([C@@H](C2)CC3)C)C(OC)=O</smiles> is major species at pF 7.3. It is a conjugate acid of Cinnamoylcocaine. It is also related to or classified as ammonium ion derivative, tropane alkaloid.
The molecule <smiles>CC(=O)NC1=CC=C(C=C1)OC(=O)CSC2=NC(=NS2)SC</smiles> is 2-[[3-(methylthio)-1,2,4-thiadiazol-5-yl]thio]acetic acid (4-acetamidophenyl) ester. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>COc1cc2c(ccc3c(C)c(C)ccc23)cc1C(C)C</smiles> is A diterpenoid that is phenanthrene substituted by a methoxy group at position 6, methyl groups at position 1 and 2 and an isopropyl group at position 7. A norabietane derivative, it is isolated from the roots of Salvia multicaulis and exhibits antitubercular activity. It has the role of metabolite. It has the role of antitubercular agent. It is also related to or classified as diterpenoid . It is also related to or classified as phenanthrenes, aromatic ether.
The molecule <smiles>[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)C([O-])=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C</smiles> is the monocarboxylic acid anion formed by removal of a proton from the carboxy group of soyasaponin III. It is the major microspecies present at pH 7.3. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O</smiles> is a triterpenoid saponin that is the tetrasaccharide derivative of oleanolic acid. Isolated from the roots of Pulsatilla chinensis, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a pentacyclic triterpenoid, a tetrasaccharide derivative and a triterpenoid saponin. It derives from an oleanolic acid. It derives from a hydride of an oleanane.
The molecule <smiles>C(CCCO)CC1C(C/C=C\C/C=C\C/C=C\CCCC(O)=O)O1</smiles> is an epoxy(hydroxy)icosatrienoic acid that is (5Z,8Z,11Z)-icosatrienoic acid having the epoxide group across positions 14-15 and the hydroxy substituent located at position 20. Its functional parent is arachidonic acid. It is a conjugate acid of 14,15-epoxy-20-hydroxy-(5Z,8Z,11Z)-icosatrienoate.  It is also related to or classified as omega-hydroxy-long-chain fatty acid . It is also related to or classified as epoxy(hydroxy)icosatrienoic acid.
The molecule <smiles>C1=C(C=C(C(=C1Br)[O-])Br)C(=O)O</smiles> is a monohydroxybenzoate. It derives from a benzoate and a 2,6-dibromophenol. It is a conjugate base of a 3,5-dibromo-4-hydroxybenzoic acid.
The molecule <smiles>OC(=O)[C@@H]1N=C1\C=C\CCCCCCCCCC=C(Br)Br</smiles> is A 2H-azirine that is 2H-azirene-2-carboxylic acid substituted by a 13,13-dibromotrideca-1,12-dien-1-yl group at position 3 (the 2R stereoisomer). It is isolated from the marine sponge Siliquariaspongia sp. and exhibits antibacterial properties. It has the role of metabolite. It has the role of antibacterial agent. Its functional parent is 2H-azirine.  It is also related to or classified as organobromine compound . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is an organic triphosphate formed by condensation between the gamma-phospho group of adenosine 5'-triphosphate and ethanol. Its functional parent is ATP. Its functional parent is ethanol. It is also related to or classified as organic triphosphate.
The molecule <smiles>CC(C)(C)NC[C@H](O)COc1cccc2C(O)CCCc12</smiles> is dihydrolevobunolol. Its functional parent is levobunolol. It is also related to or classified as propanolamine .
The molecule <smiles>O[C@H](COP([O-])([O-])=O)[C@@H](O)c1c[nH]cn1</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of D-erythro-1-(imidazol-4-yl)glycerol 3-phosphate; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>O(P(OCC[N+](C)(C)C)(=O)[O-])C[C@@H]([C@@H](/C=C/CCCCCCCCC(CC)C)O)NC(CCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A sphingomyelin 39:1 obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is docosanoic acid. Its functional parent is 14-methylhexadecasphingosine. It is also related to or classified as sphingomyelin 39:1 .
The molecule <smiles>CC1=CC(=CC2=C1C(=CC(=O)O2)[O-])O</smiles> is an organic anion that is the conjugate base of 4,7-dihydroxy-5-methylcoumarin, obtained by deprotonation of the 4-hydroxy group. It is the major microspecies at pH 7.3. It is a conjugate base of a 4,7-dihydroxy-5-methylcoumarin.
The molecule <smiles>C(CCCO)C/C=C\CC1C(C/C=C\C/C=C\CCCC(O)=O)O1</smiles> is an epoxy(hydroxy)icosatrienoic acid that is (5Z,8Z,14Z)-icosatrienoic acid having the epoxide group across positions 11-12 and the hydroxy substituent located at position 20. Its functional parent is arachidonic acid. It is a conjugate acid of 11,12-epoxy-20-hydroxy-(5Z,8Z,14Z)-icosatrienoate.  It is also related to or classified as omega-hydroxy-long-chain fatty acid . It is also related to or classified as epoxy(hydroxy)icosatrienoic acid.
The molecule <smiles>C[N+]1=CC=C(C=C1)C2=CC3=C4C=C(C=C[N+]4=C(N3C=C2)N(C)C)C5=CC=[N+](C=C5)C</smiles> is a pyridinium ion that is the dimethyl derivative of 6-(dimethylamino)-2,10-bis(pyridine-4-yl)imidazo[1,5-a:3,4-a']dipyridin-5-ium. It has a role as a fluorochrome.
The molecule <smiles>CC(CCCCCCCCCCCC([C@@H]([NH3+])CS(=O)(=O)[O-])O)C</smiles> is major microspecies at pH 7.3. It is also related to or classified as fatty amide.
The molecule <smiles>OC[C@H]1OC(=O)C(O)=C1[O-]</smiles> is an organic anion that is the conjugate base of dehydro-D-arabinono-1,4-lactone, arising from selective deprotonation of the 3-hydroxy group; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as organic anion.
The molecule <smiles>NC(CS)C([O-])=O</smiles> is A sulfur-containing amino-acid anion that is the conjugate base of cysteine, obtained by deprotonation of the carboxy group. It is a conjugate acid of cysteinate(2-). It is also related to or classified as alpha-amino-acid anion, sulfur-containing amino-acid anion.
The molecule <smiles>OC(=O)CNC(=O)\C=C\CCCCCCCCCC=C(Br)Br</smiles> is an enamide obtained by the formal condensation of the amino group of glycine with the carboxy group of 14,14-dibromotetradeca-2,13-dienoic acid (the 2E stereoisomer). It is isolated from the marine sponge  Siliquariaspongia sp. and exhibits antibacterial properties. It has the role of metabolite. It has the role of antibacterial agent. It is also related to or classified as N-acylglycine .   It is also related to or classified as organobromine compound . It is also related to or classified as enamide . It is also related to or classified as monocarboxylic acid, fatty amide.
The molecule <smiles>CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O</smiles> is an organic triphosphate formed by condensation between the gamma-phospho group of cytidine 5'-triphosphate and ethanol. Its functional parent is ethanol. Its functional parent is CTP. It is also related to or classified as organic triphosphate.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(COC(=O)C4)C</smiles> is a 3-oxo steroid, an oxa-steroid, a 17beta-hydroxy steroid and an anabolic androgenic steroid. It has a role as an androgen and an anabolic agent.
The molecule <smiles>[C@]12(O[C@@H]3[C@](O[C@@H]([C@H]3O)CO)(CO)OC1)O[C@H](CO)[C@H]([C@@H]2O)O</smiles> is alpha-D-fructofuranose-beta-D-fructofuranose 2',1:2,3'-dianhydride. Its functional parent is beta-D-fructofuranose. Its functional parent is alpha-D-fructofuranose. It is also related to or classified as sugar dianhydride.
The molecule <smiles>C(CCCO)C/C=C\C/C=C\CC1C(C/C=C\CCCC(O)=O)O1</smiles> is an epoxy(hydroxy)icosatrienoic acid that is (5Z,11Z,14Z)-icosatrienoic acid having the epoxide group across positions 8-9 and the hydroxy substituent located at position 20. Its functional parent is arachidonic acid. It is a conjugate acid of 8,9-epoxy-20-hydroxy-(5Z,11Z,14Z)-icosatrienoate.  It is also related to or classified as omega-hydroxy-long-chain fatty acid . It is also related to or classified as epoxy(hydroxy)icosatrienoic acid.
The molecule <smiles>C([C@@H]([C@H](CO)O)O)O</smiles> is the L-enantiomer of threitol. It has a role as an algal metabolite. It is an enantiomer of a D-threitol.
The molecule <smiles>CCCCCCCCCCCCCCCCOCC(O)CO</smiles> is an alkylglycerol that is glycerol carrying a single palmityl (hexadecyl) substituent at position 1. It is also related to or classified as alkylglycerol.
The molecule <smiles>[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1CC3=O)[C@H](C)C[C@H](O)\C=C(/C)C(O)=O</smiles> is A tetracyclic triterpenoid isolated from the fruiting bodies of Ganoderma hainanense. It has the role of fungal metabolite. It is a conjugate acid of hainanate A.  It is also related to or classified as 14alpha-methyl steroid .     It is also related to or classified as 3-oxo steroid . It is also related to or classified as 7-oxo steroid . It is also related to or classified as lanostane sterol, tetracyclic triterpenoid, hydroxy monocarboxylic acid, dioxo monocarboxylic acid, 23-hydroxy steroid, steroid acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>[H][C@@]12C[C@@H](O[C@H](C)[C@@]1([H])O[C@]1([H])O[C@@H](C)C(=O)C[C@]1([H])O2)c1ccc2C(=O)c3c(ccc4C[C@@](C)(O)CC(=O)c34)C(=O)c2c1O</smiles> is an angucycline that consists of tetrangomycin linked to a deoxy sugar moiety at position 9 via a C-glycosidic bond. It is isolated from Streptomyces sp.KY002 and exhibits cytotoxicity against human lung cancer and MCF-7 human breast cancer cells. It has the role of antimicrobial agent. It has the role of antineoplastic agent. Its functional parent is tetrangomycin. It is also related to or classified as C-glycosyl compound, angucycline antibiotic.
The molecule <smiles>CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O</smiles> is an organic triphosphate formed by condensation between the gamma-phospho group of guanosine 5'-triphosphate and ethanol. Its functional parent is GTP. Its functional parent is ethanol. It is also related to or classified as organic triphosphate.
The molecule <smiles>CN(C)CCOP(O)(O)=O</smiles> is the N,N-dimethyl derivative of ethanolamine phosphate. It has the role of human metabolite. It is a conjugate acid of N,N-dimethylethanolamine phosphate(1-). It is also related to or classified as phosphoethanolamine.
The molecule <smiles>O1C2=C(C(O)=C(C(OC)=C2C)C)C(=O)C(OC)=C1C3=CC=C(O)C=C3</smiles> is 6,8-Di-C-methylkaempferol 3,7-dimethyl ether. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C=C(CC(=O)O)O</smiles> is a 3-hydroxymonocarboxylic acid that is the 3-hydroxy derivative of 3-butenoic acid. It is a 3-hydroxymonocarboxylic acid and an enol. It is a tautomer of an acetoacetic acid.
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)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3R,9S,10S)-16-[[(4-fluoroanilino)-oxomethyl]amino]-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-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COP([O-])([O-])=O</smiles> is dianion of methyl phosphate arising from deprotonation of both OH groups of the phosphate. It has the role of epitope. It has the role of phosphoantigen. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C(CCCO)C/C=C\C/C=C\C/C=C\CC1C(CCCC(O)=O)O1</smiles> is an epoxy(hydroxy)icosatrienoic acid that is (8Z,11Z,14Z)-icosatrienoic acid having the epoxide group across positions 5-6 and the hydroxy substituent located at position 20. Its functional parent is arachidonic acid. It is a conjugate acid of 5,6-epoxy-20-hydroxy-(8Z,11Z,14Z)-icosatrienoate.  It is also related to or classified as omega-hydroxy-long-chain fatty acid . It is also related to or classified as epoxy(hydroxy)icosatrienoic acid.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)CC(=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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (7Z,10Z,13Z,16Z)-3-oxodocosatetraenoic acid. It is an unsaturated fatty acyl-CoA, a 3-oxo-fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (7Z,10Z,13Z,16Z)-3-oxodocosatetraenoyl-CoA(4-).
The molecule <smiles>[H][C@]12CC[C@]3(CC1=C)C=CC(=O)[C@@](C)(CCC(=O)NC1=C(O)C(=CC=C1O)C(O)=O)[C@]3([H])C2</smiles> is A monocarboxylic acid amide obtained by the formal condensation of the amino group of 3-amino-2,4-dihydroxybenzoic acid with the carboxy group of the polycyclic cage component. It is an antibiotic isolated from Streptomyces platensis and exhibits inhibitory activity against fatty acid synthase. It has the role of antimicrobial agent. It has the role of antibacterial agent. It has the role of EC 2.3.1.85 (fatty acid synthase) inhibitor. It has the role of bacterial metabolite. It is a conjugate acid of platencin(1-).  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as dihydroxybenzoic acid, polycyclic cage, cyclic ketone, aromatic amide.
The molecule <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CNCC(=O)N4[C@H]3CO</smiles> is (6R,7R,8R)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H][C@]1(O[C@@H](C)C(=O)C=C1)O[C@H]1CC[C@@H](O[C@H]1C)O[C@@]1(C)CC(=O)c2c(C1)ccc1C(=O)c3c(O)c(ccc3C(=O)c21)[C@H]1C[C@@]2([H])O[C@@]3([H])CC(=O)[C@H](C)O[C@@]3([H])O[C@]2([H])[C@@H](C)O1</smiles> is an angucycline antibiotic that consists of a tetrangomycin skeleton linked to deoxy sugars through C-glycosidic and O-glycosidic bonds at positions 9 and 3 respectively. It is isolated from Streptomyces sp.KY002 and exhibits cytotoxicity against human lung cancer and MCF-7 human breast cancer cells. It has the role of antineoplastic agent. Its functional parent is tetrangomycin.  It is also related to or classified as glycoside . It is also related to or classified as C-glycosyl compound, angucycline antibiotic.
The molecule <smiles>CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc[nH]c2=O</smiles> is an organic triphosphate formed by condensation between the gamma-phospho group of inosine 5'-triphosphate and ethanol. Its functional parent is ITP. Its functional parent is ethanol. It is also related to or classified as organic triphosphate.
The molecule <smiles>CC1=NC2=CC=CC=C2C1=CNNC(=O)CNC3=CC4=C(C=C3)OCO4</smiles> is 2-(1,3-benzodioxol-5-ylamino)-N'-[(2-methyl-3-indolylidene)methyl]acetohydrazide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H][C@]1(CC[C@H](O)c2ccc(F)cc2)C(=O)N(c2ccc(F)cc2)[C@]1([H])c1ccc(O)cc1</smiles> is A beta-lactam that is azetidin-2-one which is substituted at 1, 3, and 4 by p-fluorophenyl, 3-(p-fluorophenyl)-3-hydroxypropyl, and  4-hydroxyphenyl groups, respectively (the 3R,3'S,4S enantiomer). It has the role of antimetabolite. It has the role of antilipemic drug. It has the role of anticholesteremic drug. It is also related to or classified as beta-lactam . It is also related to or classified as organofluorine compound . It is also related to or classified as azetidines.
The molecule <smiles>C(=N)(NCCC[C@@H](C(=O)O)NC(C=1C=CC=CC1)=O)N</smiles> is an N-acyl-L-arginine that is L-arginine in which one of the hydrogens attached to the alpha-amino group has been replaced by a benzoyl group. Its functional parent is benzoic acid. It is also related to or classified as N-acyl-L-arginine . It is also related to or classified as benzamides.
The molecule <smiles>C[N+](C)(C)CCCC([C@@H](C(=O)[O-])[NH3+])O</smiles> is a proton-exchange tautomer of 3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysine having an anionic carboxy group and a protonated amino group. It is a tautomer of a 3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysine.
The molecule <smiles>C(=C\CC1OC1CCCCCO)\CCCCCCCC(=O)O</smiles> is an octadecanoid that is 12,13-epoxy-(9Z)-octadecenoic acid carrying an additional hydroxy substituent at position 18. Its functional parent is linoleic acid. It is a conjugate acid of 12,13-epoxy-18-hydroxy-(9Z)-octadecenoate. It is also related to or classified as omega-hydroxy-long-chain fatty acid . It is also related to or classified as octadecanoid, epoxy fatty acid.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)[O-])C.[Na+]</smiles> is an organic sodium salt that is the monosodium salt of dehydroepiandrosterone sulfate. It has a role as a human metabolite and an EC 2.7.1.33 (pantothenate kinase) inhibitor. It contains a dehydroepiandrosterone sulfate(1-).
The molecule <smiles>C1=CC=NC(=C1)C(=O)OCC(=O)C2=CC=C(S2)Cl</smiles> is 2-pyridinecarboxylic acid [2-(5-chloro-2-thiophenyl)-2-oxoethyl] ester. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>[H][C@@]12C[C@@]3(C\C=C(\C)C(O)=O)C(C)(C)O[C@@]([H])(C1=O)[C@]31Oc3c(CC=C(C)C)c4OC(C)(C)C=Cc4c(O)c3C(=O)C11OC21</smiles> is an epoxide that is the 8,8a-epoxy derivative of morellic acid. Isolated from  Garcinia hanburyi it exhibits cytotoxic and anti-HIV activity.. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of anti-HIV-1 agent. Its functional parent is morellic acid. It is also related to or classified as epoxide .  It is also related to or classified as phenols . It is also related to or classified as polycyclic cage, dioxo monocarboxylic acid, cyclic ketone, organic heterohexacyclic compound, alpha,beta-unsaturated monocarboxylic acid.