mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCC/C=C\\CCCCC(=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 octadecenoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (6E)-octadecenoyl-CoA. It is a conjugate base of a (6Z)-octadecenoyl-CoA.
The molecule <smiles>CC1C2=NC(=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=C2)[N-]5)C)C)C)CCC(=O)O)CCC(=O)O)C)C1(C)C.[Fe]</smiles> is a metallochlorin that is the iron(II) complex of 7,8-dihydroporphyrin which is substituted by methyl groups at positions 3, 7, 7, 8, 12, 13, and 17, and by carboxyethyl groups at positions 2 and 18. It is a ferroheme, a metallochlorin and a dicarboxylic acid. It is a conjugate acid of an iron methylchlorin(2-).
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]1CO)O[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]1O</smiles> is A linear amino trisaccharide comprising alpha-D-galactose at the reducing end having a N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It has the role of epitope. It is also related to or classified as amino trisaccharide.
The molecule <smiles>CC1=NC=C(C(=C1O)CO)C(=O)O</smiles> is a pyridinemonocarboxylic acid that is pyridine-3-carboxylic acid substituted by a hydroxy group at position 5, hydroxy methyl group at position 4 and a methyl group at position 6. It has a role as a human urinary metabolite. It is a monohydroxypyridine, a hydroxymethylpyridine, a member of methylpyridines and a pyridinemonocarboxylic acid. It derives from a nicotinic acid. It is a conjugate acid of a 5-pyridoxate.
The molecule <smiles>C[C@H]([C@@H](C(=O)O)N)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)NC(=O)C</smiles> is a L-threonine derivative that is N-acetyl-alpha-D-galactosamine linked via an alpha glycosidic bond to the O at position 3 of L-threonine. It is a non-proteinogenic L-alpha-amino acid and a L-threonine derivative.
The molecule <smiles>Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@@H](O)COP(O)(=O)OP(O)(=O)OP(O)(O)=O</smiles> is A pterin phosphate that is the 3-triphosphate of 7,8-dihydromonapterin. Its functional parent is L-threo-neopterin. It is a conjugate acid of 7,8-dihydromonapterin 3-triphosphate(4-). It is also related to or classified as neopterins, pterin phosphate, dihydropterin.
The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@@H](OC(C)=O)[C@](C)(C(O)=O)[C@]3([H])CC[C@@]12C</smiles> is 3-alpha-O-acetyl-alpha-boswellic acid. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>CCCCC\C=C\C(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C</smiles> is an  octenoyl-Lcarnitine having 2-octenoyl as the acyl substituent. It is also related to or classified as octenoyl-L-carnitine .
The molecule <smiles>CC(=CCC/C(=C(\\C)/COP(=O)(O)OP(=O)(O)O)/C)C</smiles> is an alkyl diphosphate where the alkyl group is specified as (E)-2-methylgeranyl. It derives from a geraniol. It is a conjugate acid of an (E)-2-methylgeranyl diphosphate(3-).
The molecule <smiles>[H][C@@]12C[C@H](Oc3c(C)c(O)c(C)c(O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@@]4([H])O1)c23)c1ccc(OC)cc1</smiles> is an organic heterotetracyclic compound resulting from cyclocondensation of the 4- and 5-hydroxy groups of (2S,4S)-2-(4-methoxyphenyl)-6,8-dimethylchromane-4,5,7-triol across the 1- and 2-positions of 1,2-didehydro-D-glucose. A natural product found in Abacopteris penangiana. It has the role of plant metabolite. Its functional parent is beta-D-glucose. It is also related to or classified as polycyclic ether, organic heterotetracyclic compound, carbohydrate derivative.
The molecule <smiles>OC(=O)CCCCCCCCCCCCCCCCCC/C=C\CCCCCC</smiles> is 20Z-heptacosenoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is 3-epioleanolic acid. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>CCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO</smiles> is A cationic sphingoid that is the conjugate acid of hexadecasphing-4-enine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of hexadecasphing-4-enine. It is also related to or classified as sphingoid base(1+) .
The molecule <smiles>[H][C@@]12C[C@H](Oc3c(C)c(O)c(C)c(O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@@]4([H])O1)c23)c1ccc(OC)cc1</smiles> is an organic heterotetracyclic compound resulting from cyclocondensation of the 4- and 5-hydroxy groups of (2S,4S)-2-(4-methoxyphenyl)-6,8-dimethylchromane-4,5,7-triol across the 1- and 2-positions of 3-O-acetyl-1,2-didehydro-D-glucose. A natural product found in Abacopteris penangiana. It has the role of plant metabolite. Its functional parent is beta-D-glucose. It is also related to or classified as polycyclic ether, organic heterotetracyclic compound, carbohydrate derivative.
The molecule <smiles>CCOC</smiles> is an ether that is the methyl ether derivative of ethanol. It has a role as a Lewis base. It derives from an ethanol.
The molecule <smiles>COCCOC1=CC=CC2=C1C(=O)C(=NN2C3=CC=C(C=C3)Cl)C(=O)O</smiles> is a member of the class of cinnolines that is 1-(p-chlorophenyl)cinnolin-4-one which is substituted at positions 3 and 5 by carboxy and 2-methoxyethoxy groups, respectively. It is a chemical hybridisation agent, used for the sterilisation of wheat. It has a role as a chemical hybridisation agent. It is a member of cinnolines, a monocarboxylic acid, a member of monochlorobenzenes and an aromatic ether.
The molecule <smiles>[H][C@]12CC=C3[C@]4([H])[C@](C)(O)[C@H](C)CC[C@@]4(CC[C@@]3(C)[C@]1(C)C[C@@H](O)[C@@]1([H])C(C)(C)[C@H](CC[C@]21C)OC(C)=O)C(O)=O</smiles> is 3-O-acetyluncaric acid. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>CCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO</smiles> is A cationic sphingoid that is the conjugate acid of tetradecasphinganine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of tetradecasphinganine. It is also related to or classified as sphingoid base(1+) .
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H]([C@@H]1O)OP(=O)([O-])OC2[C@H]([C@H](C([C@H]([C@@H]2O)O)O)O)O)O)OP(=O)([O-])[O-])O)O</smiles> is an inositol phosphate oxoanion resulting from the removal of all three protons from the phosphate groups of bis(1L-myo-inositol) 3,1'-phosphate 1-phosphate. It is a conjugate base of a bis(1L-myo-inositol) 3,1'-phosphate 1-phosphate.
The molecule <smiles>[H][C@@]12C[C@H](Oc3c(C)c(O)c(C)c(O[C@]4([H])O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@]4([H])O1)c23)c1ccc(OC)cc1</smiles> is an organic heterotetracyclic compound resulting from cyclocondensation of the 4- and 5-hydroxy groups of (2S,4S)-2-(4-methoxyphenyl)-6,8-dimethylchromane-4,5,7-triol across the 1- and 2-positions of 6-O-acetyl-1,2-didehydro-D-glucose. A natural product found in Abacopteris penangiana. It has the role of plant metabolite. Its functional parent is 6-O-acetyl-beta-D-glucose. It is also related to or classified as polycyclic ether, organic heterotetracyclic compound, carbohydrate derivative.
The molecule <smiles>C1=CC=C(C=C1)N=C(N)N=C(N)N</smiles> is a member of the class of biguanides that is biguanide in which one of the terminal nitrogen atoms is substituted by a phenyl group. It has a role as a central nervous system drug. It derives from a biguanide.
The molecule <smiles>C[C@@H](C(=O)[O-])N</smiles> is the L-enantiomer of alaninate. It has a role as a fundamental metabolite. It is an alaninate and a L-alpha-amino acid anion. It is a conjugate base of a L-alanine. It is an enantiomer of a D-alaninate.
The molecule <smiles>[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])[C@@](C)([C@H](CC[C@@]44C[C@@]34CC[C@]12C)OC(C)=O)C(O)=O)[C@H](C)CCC(=O)C(C)C</smiles> is bonianic acid B, (rel)-. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>CCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO</smiles> is A cationic sphingoid that is the conjugate acid of hexadecasphinganine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of hexadecasphinganine. It is also related to or classified as sphingoid base(1+) .
The molecule <smiles>CC1=CC=C(C=C1)NS(=O)(=O)N(C)C</smiles> is a member of the class of sulfamides that is N,N-dimethylsulfuric diamide substituted by a 4-methylphenyl group at the amino nitrogen atom. It is a metabolite of the agrochemical tolylfluanid. It has a role as a marine xenobiotic metabolite.
The molecule <smiles>C[C@H]1CNCCc2ccc(Cl)cc12</smiles> is A benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine substituted at position 1 by a methyl group and a t position 6 by a chloro group. It has the role of appetite depressant. It has the role of anti-obesity agent. It is also related to or classified as benzazepine . It is also related to or classified as organochlorine compound .
The molecule <smiles>[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])[C@@](C)([C@H](CC[C@@]44C[C@@]34CC[C@]12C)OC(C)=O)C(O)=O)[C@H](C)CCC=C(C)C</smiles> is bonianic acid A, (rel)-. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>CCCCCCCCCCCC(=O)[C@@H]([NH3+])CO</smiles> is A cationic sphingoid that is the conjugate acid of 3-dehydrotetradecasphinganine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of 3-dehydrotetradecasphinganine. It is also related to or classified as 3-dehydrosphingoid base(1+) .
The molecule <smiles>CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=CC=CC=C4</smiles> is an iminium ion that is the 6-dimethylamino derivative of N,N-dimethyl-9-phenyl-3H-xanthen-3-iminium. Used in the form of its chloride salt as a red-orange fluorescent dye.
The molecule <smiles>C[C@H]1C[NH2+]CCc2ccc(Cl)cc12</smiles> is an organic cation that is the conjugate base of lorcaserin, obtained by protonation of the endoc yclic amino group. It has the role of serotonergic agonist. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>Cc1cc([O-])cc(=O)o1</smiles> is conjugate base of triacetate lactone arising from deprotonation of the 4-hydroxy group; major species at pH 7.3. It is also related to or classified as organic anion.
The molecule <smiles>[H][C@]12CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@]3([H])[C@](C)([C@@H](CC(=O)OC)C(C)(C)[C@@H]1O)C2=O</smiles> is proceranolide. It has the role of metabolite. It is also related to or classified as limonoid.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\[C@@H](CCCCCCC(=O)O)OO</smiles> is a hydroperoxyicosatrienoic acid that is (9E,11Z,14Z)-icosatrienoic acid in which the hydroperoxy substituent is located at position 8R. It derives from an all-cis-icosa-8,11,14-trienoic acid. It is a conjugate acid of an (8R,9E,11Z,14Z)-8-hydroperoxyicosatrienoate.
The molecule <smiles>CCCCCCCCCCCCCC(=O)[C@@H]([NH3+])CO</smiles> is A cationic sphingoid that is the conjugate acid of 3-dehydrohexadecasphinganine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of 3-dehydrohexadecasphinganine. It is also related to or classified as 3-dehydrosphingoid base(1+) .
The molecule <smiles>C1=C(N=C(S1)N)/C(=N/OCC(=O)O)/C(=O)N[C@H]2[C@H](N(C2=O)S(=O)(=O)O)COC(=O)N</smiles> is an N-sulfonated monobactam antibiotic. It has a role as an antibacterial drug. It is a conjugate acid of a carumonam(1-).
The molecule <smiles>Cl.C[C@H]1CNCCc2ccc(Cl)cc12</smiles> is A hydrochloride obtained by reaction of lorcaserin with one equivalent of hydrochloric acid. Used as an anti-obesity drug. It has the role of serotonergic agonist. It has the role of appetite depressant. It is also related to or classified as hydrochloride.
The molecule <smiles>CC(CC(=O)O)(CC(=O)O)O</smiles> is a dicarboxylic acid that is glutaric acid in which one of the two hydrogens at position 3 is substituted by a hydroxy group, while the other is substituted by a methyl group. It has been found to accumulate in urine of patients suffering from HMG-CoA lyase (3-hydroxy-3-methylglutaryl-CoA lyase, EC 4.1.3.4) deficiency. It occurs as a plant metabolite in Crotalaria dura. It has a role as an antimetabolite, an anticholesteremic drug, an EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor, a human metabolite and a plant metabolite. It is a dicarboxylic acid, a 3-hydroxy carboxylic acid and a tertiary alcohol. It derives from a glutaric acid. It is a conjugate acid of a 3-hydroxy-3-methylglutarate(1-).
The molecule <smiles>[H][C@]12C[C@]34O[C@@]1([H])C(C)(C)[C@H](CC(=O)OC)[C@](C)(C2=O)[C@@]3([H])CC[C@@]1(C)[C@H](OC(=O)CC41)c1ccoc1</smiles> is 14-deoxyxyloccensin K. It has the role of metabolite. It is also related to or classified as limonoid.
The molecule <smiles>CC1=CC(=O)OC2=C(C(=C(C=C12)F)OP(=O)([O-])[O-])F</smiles> is major microspecies at pH 7.3 It derives from a coumarin. It is a conjugate base of a 6,8-difluoro-4-methylumbelliferyl phosphate.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](OC(C)=O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1</smiles> is A cardenolide glycoside that is the 12-acetate of digoxin. Its functional parent is digoxin.  It is also related to or classified as acetate ester . It is also related to or classified as cardenolide glycoside.
The molecule <smiles>C[C@@H](C[C@@H](C=C(C)C)OC)[C@@H]1CC[C@]2([C@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C</smiles> is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanosta-7,9(11),24-triene substituted by an oxo group at position 3 and a methoxy group at position 23. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a cyclic terpene ketone, an ether and a tirucallane triterpenoid.
The molecule <smiles>Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1</smiles> is A monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2-amino-1,3-thiazol-4-ylacetic acid with the anilino group of (1R)-2-{[2-(4-aminophenyl)ethyl]amino}-1-phenylethanol. Used for the treatment of overactive bladder syndrome. It has the role of beta-adrenergic agonist.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as ethanolamines, 1,3-thiazoles, aromatic amide.
The molecule <smiles>[H][C@]12CC[C@@]3(C)[C@@H](OC(=O)C[C@@]3(O)C1=CC1[C@@H](OC(=O)C(\C)=C\C)[C@]3(C)CO[C@]1(O)[C@]2(C)[C@H]3CC(=O)OC)c1ccoc1</smiles> is Chisomicine C. It has the role of metabolite. It is also related to or classified as hydroxy steroid.
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](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O</smiles> is a branched aminopentasaccharide comprising beta-D-glucose at the reducing end with a beta-D-galactosyl-(1->4)-[beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl moiety at the 4-position. It is an amino hexasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>[H][C@]1(COC(=O)C1)[C@@]1([H])CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C</smiles> is A hydroxy steroid that is the 20,22-dihydro derivative of digoxigenin, consisting of 5beta-cardanolide with hydroxy groups at the 3beta-, 12beta- and 14beta-positions. Its functional parent is digoxigenin. It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as 12beta-hydroxy steroid, 14beta-hydroxy steroid.
The molecule <smiles>C(C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C([C@@]1(OC1)C)=O)CC(C)C)=O)CC2=CC=CC=C2)=O)CC(C)C)=O)CCC3=CC=CC=C3)=O)N4CCOCC4</smiles> is A synthetic tetrapeptide consisting of morpholin-4-acetyl, L-2-amino-4-phenylbutanoyl, L-leucyl and L-phenylalanyl residues joined in sequence with the C-terminus connected to the amino group of (2S)-2-amino-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-1-one via an amide linkage. Used for the treatment of patients with multiple myeloma. It has the role of antineoplastic agent. It has the role of proteasome inhibitor. It is also related to or classified as epoxide .  It is also related to or classified as tetrapeptide . It is also related to or classified as morpholines.
The molecule <smiles>C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl</smiles> is a chlorobenzoic acid that is 4-chlorobenzoic acid substituted by a (furan-2-ylmethyl)amino and a sulfamoyl group at position 2 and 5 respectively. It is a diuretic used in the treatment of congestive heart failure. It has a role as a xenobiotic, an environmental contaminant and a loop diuretic. It is a sulfonamide, a chlorobenzoic acid and a member of furans.
The molecule <smiles>Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O</smiles> is A tetrahydroxyflavone in which the four hydroxy groups are located at positions 3, 5, 7 and 4'. Acting as an antioxidant by reducing oxidative stress, it is currently under consideration as a possible cancer treatment. It has the role of geroprotector. It has the role of antibacterial agent. It has the role of plant metabolite. It has the role of human xenobiotic metabolite. It has the role of human urinary metabolite. It has the role of human blood serum metabolite. It is a conjugate acid of kaempferol oxoanion. It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as 7-hydroxyflavonol . It is also related to or classified as flavonols .
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion that is the dianion of beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol arising from deprotonation of both free diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol.
The molecule <smiles>[H][C@]12O[C@@]11[C@]([H])(CC[C@@]3(C)[C@@H](OC(=O)C[C@@]13[H])c1ccoc1)[C@@]1(C)[C@@H](CC(=O)OC)[C@@]3(C)C[C@@]1(O)C2[C@H]3OC(=O)C(\C)=C\C</smiles> is Chisomicine B. It has the role of metabolite. It is also related to or classified as limonoid.
The molecule <smiles>CCCCCCCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A carboxylic ester resulting from the formal condensation of the carboxylic acid group of octanoic (caprylic) acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has the role of metabolite. Its functional parent is beta-D-glucuronic acid.   It is also related to or classified as octanoate ester . It is also related to or classified as beta-D-glucosiduronic acid, O-acyl carbohydrate.
The molecule <smiles>[H][C@@]12CCC(=O)[C@@]1(C)C[C@@H](OC(C)=O)C1=C2C(=O)C(O)=C2\C(=C/N(CC=C)CC=C)C(=O)O[C@H](COC)[C@]12C</smiles> is an organic heterotetracyclic compound that is obtained from wortmanin via aminolysis of its furan ring by diallyl amine. It has the role of EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. Its functional parent is wortmannin. It is also related to or classified as delta-lactone .  It is also related to or classified as acetate ester . It is also related to or classified as organic heterotetracyclic compound, tertiary amino compound.
The molecule <smiles>CCCCCCCCCCCCCCCC1=C(C(=C(C(=C1C)C)C)O)O</smiles> is catechol substituted at positions 3, 4 and 5 (4, 5 and 6) with methyl groups and at position 6 (3) with a pentadecyl group. It has a role as a hapten and an allergen.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol with palmitoyl as the 1-acyl group and oleoyl as the 2-acyl group. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol and a 1-palmitoyl-2-oleoylglycerol. It is an enantiomer of a 2-oleoyl-3-palmitoyl-sn-glycerol.
The molecule <smiles>[H][C@]12CC[C@@]3(C)[C@@H](OC(=O)CC3=C1/C=C\[C@@H](OC(=O)C(\C)=C\C)[C@]1(C)CC(=O)[C@@]2(C)[C@H]1CC(=O)OC)c1ccoc1</smiles> is Chisomicine A. It has the role of metabolite. It is also related to or classified as carbonyl compound.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@]([H])(CC[C@]34O)C3COC(=O)C3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1</smiles> is A cardanolide glycoside that is the 20,22-dihydro derivative of digoxin. It has the role of metabolite. Its functional parent is digoxin. It is also related to or classified as cardanolide glycoside.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O</smiles> is an amino tetrasaccharide in which a galactose residue is linked beta(1->3) to the residue at the reducing end of a linear chain of one galactose residue, one N-acetylglucosamine residue and one N-acetylgalactosamine residue, sequentially linked beta(1->4) and beta(1->6). It has a role as an epitope. It is a galactosamine oligosaccharide, an amino tetrasaccharide, a glucosamine oligosaccharide and a beta-D-Galp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc.
The molecule <smiles>OC(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1</smiles> is A carboxylic ester obtained by formal condensation between the carboxy group of 2-hydroxy(di-2-thienyl)acetic acid and the hydroxy group of N-(3-phenoxypropyl)-3-quinuclidinol. Used as its bromide salt for the long-term maintenance treatment of bronchospasm associated with chronic obstructive pulmonary disease (COPD). It has the role of bronchodilator agent. It has the role of muscarinic antagonist. Its functional parent is 3-quinuclidinol.  It is also related to or classified as carboxylic ester . It is also related to or classified as quaternary ammonium ion . It is also related to or classified as thiophenes, aromatic ether.
The molecule <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3CC=C(C)C)C4=CC(O)=C(OC)C=C4)C</smiles> is 8-Prenylquercetin 4'-methyl ether 3-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@]12N3CCC[C@]11CC[C@@]4(Nc5ccccc5[C@]24CC3)[C@@H](C1)C(=O)OC</smiles> is kopsinine. It has the role of metabolite. It is also related to or classified as indole alkaloid.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A cardenolide glycoside consisting of digitoxigenin having an alpha-L-rhamnosyl moiety attached at the O(3)-position. Its functional parent is digitoxigenin. It is also related to or classified as cardenolide glycoside.
The molecule <smiles>C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N</smiles> is a dipeptide resulting from the formal condensation of the carboxylic acid group of 4-aminobenzoic acid with the amino group of L-glutamic acid. It is a dicarboxylic acid, a dipeptide, a substituted aniline and a N-acyl-L-alpha-amino acid. It is a conjugate acid of a N-(4-aminobenzoyl)-L-glutamate.
The molecule <smiles>[Br-].OC(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1</smiles> is A quaternary ammonium salt that is the bromide salt of aclidinium. A muscarinic acetylcholine M3 receptor antagonist, for the long-term maintenance treatment of bronchospasm associated with chronic obstructive pulmonary disease (COPD). It has the role of bronchodilator agent. It has the role of muscarinic antagonist. It is also related to or classified as quaternary ammonium salt, organic bromide salt.