mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>N[C@@H]1C=CC(=C[C@H]1OC(=C)C([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 4-amino-4-deoxychorismic acid. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is chorismate(2-). It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>OC(=O)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O</smiles> is A monohydroxybenzoic acid consisting of 2-hydroxybenzoic acid having nitro substituents at the 3- and 5-positions. It is used in colorimetric testing for the presence of free carbonyl groups (C=O) in reducing sugars. It has the role of hapten. Its functional parent is salicylic acid. It is also related to or classified as monohydroxybenzoic acid, C-nitro compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC/C=C/C(=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 2,3-trans-enoyl CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-tetracosenoic acid. It is a trans-2-enoyl-CoA, a very long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a trans-2-tetracosenoyl-CoA(4-).
The molecule <smiles>O[C@@H](COc1ccc2occ(-c3ccccc3OS(O)(=O)=O)c(=O)c2c1O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O</smiles> is A polycyclic compound comprising a 5-hydroxy-4H-chromen-4-one core with 3-sulfooxyphenyl and 6-gulonate substituents; which can act as a non-peptide antigen. It has the role of carbohydrate allergen. It is a conjugate acid of 6-O-{5-hydroxy-4-oxo-3-[2-(sulfooxy)phenyl]-4H-chromen-6-yl}-L-gulonate. It is also related to or classified as gulonic acid derivative.
The molecule <smiles>O=C1C2=C(O)C(=C(OC)C=C2O[C@@H](C1)C3=C(O)C=C(O)C=C3)C[C@@H](C(=C)C)CC=C(C)C</smiles> is (2S,2 ́ ́S)-6-Lavandulyl-7-methoxy-5,2 ́,4 ́-trihydroxylflavanone. It is also related to or classified as flavanones .
The molecule <smiles>CC1=C(C(=C(C(=N1)N=NC2=C(C=C(C=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])COP(=O)([O-])[O-])C=O)O.[Na+].[Na+].[Na+].[Na+]</smiles> is an organic sodium salt that is the tetrasodium salt of 5'-phosphopyridoxal-6-azobenzene-2,4-disulfonic acid It has a role as a purinergic receptor P2X antagonist. It is an organic sodium salt and an organosulfonate salt. It contains a 5'-phosphonatopyridoxal-6-azobenzene-2,4-disulfonate.
The molecule <smiles>C(/C=C/C=C/C/C=C/CCC)=N\NN=O</smiles> is A nitroso compound that is N-undecylnitrous hydrazide carrying double bonds at positions 1,2,4, and 7. It is a long-chain fatty acyl CoA synthetase inhibitor and interferes with lipid metabolism by inhibiting the de novo synthesis of glycerolipids and cholesterol esters. It has the role of EC 3.1.1.64 (retinoid isomerohydrolase) inhibitor. It has the role of vasodilator agent. It has the role of antimalarial. It has the role of apoptosis inhibitor. It has the role of bacterial metabolite. It has the role of EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor.  It is also related to or classified as hydrazone . It is also related to or classified as nitroso compound, olefinic compound.
The molecule <smiles>O=C(O)/C(=C(\C(=O)O)/C)/CCCCCCCCCCCCCC</smiles> is Chaetomellic acid A. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>Oc1cc(C([O-])=O)c(cc1O)C([O-])=O</smiles> is dicarboxylate anion of 4,5-dihydroxyphthalic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>CC(C)(CCC1=C(C=CC2=C1OC(=O)C=C2)OC)O</smiles> is a member of the class of coumarins carrying methoxy and 3-hydroxy-3-methylbutyl substituents at positions 7 and 8 respectively. It has a role as a plant metabolite. It is a member of coumarins, an aromatic ether and a tertiary alcohol.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COC(/C=C/C2=CC=C(C(=C2)O)O)=O)O)O)O)O[C@H]3[C@@H](O[C@@H]([C@H]([C@@H]3O)O)CO)OC=4C(C=5C(=CC(=CC5OC4C6=CC=C(C(=C6)O)O)O)O)=O</smiles> is A carboxylic ester resulting from the formal condensation of caffeic acid with the hydroxy group at position 6 of the terminal glucose residue of quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside. Its functional parent is trans-caffeic acid. Its functional parent is quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside. It is a conjugate acid of quercetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-beta-D-glucoside](2-). It is also related to or classified as carboxylic ester . It is also related to or classified as tetrahydroxyflavone .
The molecule <smiles>Cc1ncc(CO)c(N)n1</smiles> is an aminopyrimidine that is pyrimidine in which the hydrogens at positions 2, 4, and 5 are replaced by methyl, amino, and hydroxymethyl substituents, respectively. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It is also related to or classified as aromatic primary alcohol . It is also related to or classified as aminopyrimidine.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@@H]1CN(C)C(=O)CN3CCOCC3)[C@@H](C)CO</smiles> is N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(4-morpholinyl)acetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>ClC=1C=2C(=O)C3=C(C4=C5OC6=C([C@@H](O)[C@@H](O[C@H]7O[C@@H]([C@@H](O)[C@@H]([C@@H]7O)O)C)C[C@@H]6O)C(C5=C(O)C(=C4C=C3)OC)=O)C(C2C(=O)N(C1CCC)C)=O</smiles> is Isokibdelone A alpha-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as benzochromenone.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)O)O</smiles> is a 2'-deoxycytidine phosphate that is the 2'- deoxy derivative of cytidine 5'-diphosphate (CDP). It has a role as a human metabolite, an Escherichia coli metabolite, a mouse metabolite and a Mycoplasma genitalium metabolite. It is a 2'-deoxycytidine phosphate and a pyrimidine 2'-deoxyribonucleoside 5'-diphosphate. It derives from a CDP. It is a conjugate acid of a dCDP(3-).
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COC(/C=C/C2=CC=C(C(=C2)O)O)=O)O)O)O)O[C@H]3[C@@H](O[C@@H]([C@H]([C@@H]3O)O)CO)OC=4C(C=5C(=CC(=CC5OC4C6=CC=C(C(=C6)O)O)[O-])[O-])=O</smiles> is A flavonoid oxoanion resulting from the deprotonation of the hydroxy groups at positions 5 and 7 of the flavonoid moiety of quercetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-beta-D-glucoside]. Identified in Fig. S20, peak 1. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>O[C@@H]1[C@@H]([C@H]([C@H](O)C1)/C=C/[C@H](O)CCCCCO)C/C=C\CCCC(O)=O</smiles> is 20-Hydroxy prostaglandin F2alpha. Its functional parent is prostaglandin. It is also related to or classified as organic molecular entity.
The molecule <smiles>COC1=C(C=C(C=C1)C(CO)O)OC</smiles> is an ethanediol that is ethane-1,2-diol in which a hydrogen attached to a carbon is replaced by a 3,4-dimethoxyphenyl group. It is an aromatic ether, a primary alcohol, a secondary alcohol and an ethanediol.
The molecule <smiles>C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12</smiles> is an organophosphate oxoanion obtained by deprotonation of the triphosphate OH groups of 7-methyl-GTP; major species at pH 7.3. Its functional parent is GTP(3-). It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>O1C23C4C5(C(C2C(CC=C3)(C1=O)C)C(O)=O)CC(CC4)C(C5)=C</smiles> is Gibberellin A120. It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C(=C5)O)O)O)O)O</smiles> is A glycosyloxyflavone that is myricetin in which the hydroxy group at position 3 has been converted to the corresponding O-beta-D-glucosyl-(1->2)-beta-D-glucoside. Identified in PMID 29667287 Fig. S17, peak 8. Its functional parent is myricetin 3-O-beta-D-glucopyranoside. It is a conjugate acid of myricetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside(1-). It is also related to or classified as sophoroside . It is also related to or classified as glycosyloxyflavone .
The molecule <smiles>OS(=O)(=O)SSS([O-])(=O)=O</smiles> is tetrathionate(1-). It is a conjugate acid of tetrathionate(2-). It is also related to or classified as tetrathionate ion.
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@@H]1CN(C)C(=O)CN3CCOCC3)[C@H](C)CO</smiles> is N-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(4-morpholinyl)acetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC1NC(C(O)=O)C(C)(C)S1</smiles> is 1,3-Thiazolidine substituted with methyl groups at C-2, -5 and -5 and with a carboxy group at C-4, representing the thiazolidine ring of a generalised penicillin structure. It has the role of allergen. It is also related to or classified as monocarboxylic acid, thiazolidines.
The molecule <smiles>N1(C(CCCC1)C(=O)O)O</smiles> is an N-hydroxy-alpha-amino-acid resulting from the formal N-hydroxylation of the amino group of piperidine-carboxylic acid (pipecolic acid). Its functional parent is pipecolic acid.  It is also related to or classified as N-hydroxy-alpha-amino-acid . It is also related to or classified as piperidinemonocarboxylic acid.
The molecule <smiles>CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a saturated acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of heptanoyl-CoA; major species at pH 7.3. It is a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a heptanoyl-CoA.
The molecule <smiles>O(C=1C(=O)N2C3=C(C=4C2=CC=CC4)C=CN=C3C1)C</smiles> is 5-Methoxycanthin-6-one. It is also related to or classified as alkaloid . It is also related to or classified as organic heterotetracyclic compound.
The molecule <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C(=C4)O)O)O)O)[O-]</smiles> is A flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of myricetin 3-O-beta-D-glucopyranoside. The major species at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C=C/C(O)CCCC(O)=O</smiles> is A HETE having a 5-hydroxy group and (6E)-, (8Z)-, (11Z)- and (14Z)-double bonds. It has the role of mouse metabolite. It is a conjugate acid of 5-HETE(1-). It is also related to or classified as HETE.
The molecule <smiles>CCCCCCOC1=CC=CC=C1C(=O)N</smiles> is an arenecarboxamide that is salicylamide in which the phenolic hydroxy group has been converted into the corresponding hexyl ether. It has been used as a topical antifungal agent. It has a role as an antifungal agent. It is an arenecarboxamide and an aromatic ether. It derives from a salicylamide.
The molecule <smiles>C[C@@]1(CC[C@H]2C(=CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C1)C=C</smiles> is a diterpenoid, a carbotricyclic compound and a monocarboxylic acid. It is a conjugate acid of an isopimarate. It derives from a hydride of an isopimara-7,15-diene.
The molecule <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C(=C5)O)O)O)O)[O-]</smiles> is A flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of the flavonoid moiety of myricetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside. The major species at pH 7.3. Identified in PMID 29667287 Fig. S17, peak 8. Its functional parent is myricetin 3-O-beta-D-glucopyranoside(1-). It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>OCC=CCl</smiles> is 3-chloroprop-2-en-1-ol.  It is also related to or classified as organochlorine compound . It is also related to or classified as propenol.
The molecule <smiles>CN1CCC(CC1)=C1c2ccccc2CCc2sccc12</smiles> is A benzocycloheptathiophene that is 9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophene 4-ylidene)-1-methylpiperidine which is joined from the 4 position to the 4 position of an N-methylpiperidine moiety by a double bond. It is a sedating antihistamine, with strong serotonin antagonist and weak antimuscarinic activity. It is generally used as the malate salt for the treatment of migraine and the prevention of headache attacks during cluster periods. It has the role of histamine antagonist. It has the role of serotonergic antagonist. It has the role of muscarinic antagonist. Its functional parent is piperidine. It is also related to or classified as benzocycloheptathiophene .
The molecule <smiles>O1[C@@]2(C=CC3=CC=C(N3[C@@H]4[C@H]1[C@H](N5C(C)=CC=C5[C@]24O)C)C)[C@@H](O)C</smiles> is Bipolamine H. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound.
The molecule <smiles>O(C1=NC2=C3N(C=4C(C3=C1)=CC=CC4)C(=O)C=C2)C</smiles> is 2-Methoxycanthin-6-one. It is also related to or classified as alkaloid . It is also related to or classified as organic heterotetracyclic compound.
The molecule <smiles>CC(C)(C)C(=O)C(=NC1=CC=C(C=C1)Cl)NNC2=CC=C(C=C2)Cl</smiles> is an imidohydrazide resulting from the formal condensation of the hydrazide carbonyl group of N'-(p-chlorophenyl)-3,3-dimethyl-2-oxobutanehydrazide with the amino group of p-chloroaniline. A potent and selective antagonist of sphingosine-1-phosphate receptor 3 (S1PR3). It has a role as a sphingosine-1-phosphate receptor 3 antagonist. It is a member of monochlorobenzenes and an imidohydrazide.
The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A quercetin O-glucoside that is quercetin attached to a beta-D-sophorosyl residue at position 3 via a glycosidic linkage. It has the role of antioxidant. It has the role of plant metabolite. It is a conjugate acid of quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside(1-). It is also related to or classified as sophoroside . It is also related to or classified as tetrahydroxyflavone .
The molecule <smiles>[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](N)C(=O)NCCCC</smiles> is an amide formed between 6-aminopenicillin and butylamine. Its functional parent is 6-aminopenicillanic acid. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as thiazolidinemonocarboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CNC(=O)NC2=CC=CC3=CC=CC=C32)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having a 6-deoxy-6-(N'-naphthoureido)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. It derives from a phytosphingosine.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](C)/C=C/CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)N</smiles> is a glycopeptide that consists of phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified Ile-AlaPsi[(E)-CH=CH]Gly tripeptoid unit attached to the amino terminus.
The molecule <smiles>C1=CC(=C(C=C1/C=C/C(=O)O[C@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)C(=O)O)O)O</smiles> is a glucaric acid derivative. It derives from a glucaric acid. It is a conjugate acid of a 2-O-caffeoylglucarate(2-).
The molecule <smiles>[O-]S(C[C@H](C(=O)CO)O)(=O)=O</smiles> is published in DOI: 10.1021/acscatal.1c04321. Its functional parent is D-erythrulose. It is also related to or classified as alkanesulfonate oxoanion .
The molecule <smiles>C1CC(=N)N(C1)CC2=C(C(=O)NC(=O)N2)Cl</smiles> is a member of the class of pyrimidones that is uracil substituted by chloro and (2-iminopyrrolidin-1-yl)methyl groups at positions 5 and 6 respectively. Used (as the hydrochloride salt) in combination with trifluridine, a nucleoside metabolic inhibitor, for treatment of advanced/relapsed unresectable colorectal cancer. It has a role as an antineoplastic agent and an EC 2.4.2.4 (thymidine phosphorylase) inhibitor. It is a pyrimidone, an organochlorine compound, a carboxamidine and a member of pyrrolidines. It derives from a uracil. It is a conjugate base of a tipiracil(1+).
The molecule <smiles>CCC(=O)N1[C@H]([C@@H]([C@H]1CO)C2=CC=CC=C2)CN(CC)C(=O)C3=CC(=CC=C3)F</smiles> is N-ethyl-3-fluoro-N-[[(2R,3S,4S)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]benzamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H](CC1=CN=CN1)N</smiles> is an aralkylamino compound that is histamine bearing a methyl substituent at the alpha-position (the R-enantiomer). It has a role as a H3-receptor agonist. It is a member of imidazoles and an aralkylamino compound.
The molecule <smiles>C1=CC=C(C=C1)OCCO</smiles> is an aromatic ether that is phenol substituted on oxygen by a 2-hydroxyethyl group. It has a role as an antiinfective agent and a central nervous system depressant. It is a hydroxyether, a primary alcohol and an aromatic ether. It derives from a phenol.
The molecule <smiles>[H]C(CCN1CCN(CCO)CC1)=C1c2ccccc2Sc2ccc(Cl)cc12</smiles> is A thioxanthene derivative having a chloro substituent at the 2-position and an alkylidene group at the 10-position with undefined double bond stereochemistry. It has the role of alpha-adrenergic antagonist. It has the role of H1-receptor antagonist. 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 primary alcohol . It is also related to or classified as N-alkylpiperazine, thioxanthenes.
The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4CCCCC4</smiles> is (6R,7S,8R)-4-[cyclohexyl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)N)O</smiles> is a sulfoglycosphingolipid that is sphingosine substituted on O-1 by a 3-O-sulfo-beta-D-galactosyl group; sulfatide in which one acyl chain has been removed by ozonolysis.
The molecule <smiles>C[C@]12C[C@@H]3[C@]4([C@]56[C@H]1C(=O)[C@](O5)([C@@H]7CC=C8CC=CC(=O)[C@@]8([C@H]7CC[C@]6(C(=O)O4)O)C)OC[C@H]2C(=O)O3)C</smiles> is a physalin with antimalarial, antitumour and antimicrobial activities isolated from Physalis angulata. It has a role as an antimalarial, an antineoplastic agent and an antimicrobial agent. It is an enone, a lactone, an organic heteroheptacyclic compound and a physalin.
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=C(C=C3)Cl)Cl)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(3,4-dichlorophenyl)-3-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C(=C3)OC)O[C@H](CO)[C@H](C4=CC(=C(C=C4)O)OC)O)OC)C=O</smiles> is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a member of benzofurans, a neolignan, an aldehyde, a primary alcohol, a secondary alcohol and a member of guaiacols.
The molecule <smiles>[Na+].CC(C)n1c(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)c(-c2ccc(F)cc2)c2ccccc12</smiles> is an organic sodium salt resulting from the replacement of the proton from the carboxy group of (3R,5S)-fluvastatin by a sodium ion. It is also related to or classified as organic sodium salt, statin (synthetic).
The molecule <smiles>[H]C12NC3=CC=C(C=C3C1(O)CC1N2C(=O)C(NC(=O)C(CC(C)C)NC(=O)C2CC(O)CNN2C(=O)C(OC(=O)C(NC1=O)C(C)C)C(C)C)C(C)O)C1=CC=C2NC3([H])N4C(CC3(O)C2=C1)C(=O)NC(C(C)C)C(=O)OC(C(C)C)C(=O)N1NCC(O)CC1C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C4=O</smiles> is A dimeric cyclohexadepsipeptide with formula C72H104N14O20. It is an antibiotic isolated from Streptomyces hygroscopicus and exhibits antitumor and antibacterial activity. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of bacterial metabolite.  It is also related to or classified as cyclodepsipeptide . It is also related to or classified as macrocycle . It is also related to or classified as peptide antibiotic.
The molecule <smiles>CCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C</smiles> is an optically active form of O-butanoylcarnitine having L-configuration. It has a role as a metabolite. It is an O-butanoylcarnitine and a saturated fatty acyl-L-carnitine.
The molecule <smiles>COC1=CC2=C(C=CC=C2N3CCN(CC3)CCNC(=O)C4=CC=C(C=C4)F)C=C1</smiles> is a benzamide obtained by formal condensation of the carboxy group of 4-fluorobenzoic acid with the primary amino group of 2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethylamine. Highly potent selective 5-HT1A receptor full agonist (pKi values are 9.0, 6.6, 7.5, 6.6 and < 6.0 for 5-HT1A, 5-HT1B, 5-HT1C, 5-HT2 and 5-HT3 receptors respectively). Possibly binds between the agonist binding site and the G protein interaction switch site, affecting the activation mechanism, and may display positive cooperativity. Anxiolytic following central administration in vivo. It has a role as an anxiolytic drug and a serotonergic agonist. It is a N-arylpiperazine, a N-alkylpiperazine, a methoxynaphthalene, a member of benzamides and an organofluorine compound. It is a conjugate base of a 4-fluoro-N-{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl}benzamide(1+).
The molecule <smiles>CCCCCC1c2cc(C(CCCCC)c3cc(C(CCCCC)c4cc(C(CCCCC)c5cc1c(O)cc5O)c(O)cc4O)c(O)cc3O)c(O)cc2O</smiles> is 2,8,14,20-tetrapentylcalixresorc[4]arene. Its functional parent is calixresorc[4]arene. It is also related to or classified as substituted calixresorcarene.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> is A 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine betaine which has hexadecyl as the alkyl group. PAF is a potent phospholipid activator and mediator of many leukocyte functions, including platelet aggregation, inflammation, and anaphylaxis. It has the role of beta-adrenergic antagonist. It has the role of vasodilator agent. It has the role of antihypertensive agent. It has the role of bronchoconstrictor agent. It has the role of hematologic agent. It is also related to or classified as 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine .
The molecule <smiles>[H]C(=O)Cc1ccccc1</smiles> is an aldehyde that consists of acetaldehyde bearing a methyl substituent; the parent member of the phenylacetaldehyde class of compounds. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite.  It is also related to or classified as alpha-CH2-containing aldehyde . It is also related to or classified as phenylacetaldehydes.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3CCCCC3</smiles> is 3-cyclohexyl-1-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-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.