mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1(C)C[C@]2(O)O[C@@H]3C[C@@]4(C)[C@@H]5CC=C6[C@@H](C=C(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(=O)C6(C)C)[C@]5(C)C(=O)C[C@]4(C)[C@H]3[C@@](C)(O)[C@]2(O)O1</smiles> is A triterpenoid saponin of the class of cucurbitane glycosides isolated from the roots of Machilus yaoshansis. It has been shown to exhibit inhibitory activity against  protein tyrosine phosphatase. It has the role of EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It has the role of plant metabolite. It is also related to or classified as beta-D-glucoside . It is also related to or classified as triterpenoid saponin, monosaccharide derivative, hexacyclic triterpenoid.
The molecule <smiles>C1=CC(=C(N=C1)N)C(=O)O</smiles> is an aminonicotinic acid in which the amino group is situated at position 2 of the pyridine ring. It has a role as a metabolite. It is an aminopyridine and an aminonicotinic acid. It derives from a nicotinic acid.
The molecule <smiles>C([C@@H](C(=O)O)N)NC(=O)/C=C/C(=O)N</smiles> is an L-alanine derivative obtained by formal condensation of the carboxy group of fumaric acid monoamide with the side-chain amino group of 3-amino-L-alanine. It has a role as a bacterial metabolite. It is an enamide, a L-alanine derivative, a primary carboxamide and a secondary carboxamide. It derives from a 3-amino-L-alanine and a fumaric acid. It is a tautomer of a N(3)-fumaramoyl-(S)-2,3-diaminopropanoic acid zwitterion.
The molecule <smiles>Brc1ccc2c(c[nH]c2c1)C1CNC(=O)C(=N1)c1c[nH]c2cc(Br)ccc12</smiles> is A member of the class of pyrazinones that is 5,6-dihydropyrazin-2(1H)-one substituted  at positions 3 and 6 by 6-bromo-1H-indol-3-yl groups. It is an antifungal drug isolated from deep water marine sponge Hamacantha sp. It has the role of metabolite. It has the role of antifungal agent.  It is also related to or classified as lactam . It is also related to or classified as organobromine compound . It is also related to or classified as pyrazinone, indole alkaloid.
The molecule <smiles>[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)C=O</smiles> is the diketoaldonic acid derivative that is N-acetylneuraminic acid after formal dehydroxylation and subsequent removal of C-8 and C-9, and reduction of the 7-hydroxy group. Its functional parent is N-acetylneuraminic acid. It is also related to or classified as aldehyde . It is also related to or classified as diketoaldonic acid derivative.
The molecule <smiles>C[C@H]1[C@H]2[C@@H](C[C@@]3(C)[C@@H]4CC=C5[C@@H](C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(=O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O[C@@]2(O)CC(C)(C)O[C@@]12O</smiles> is A  triterpenoid saponin of the class of cucurbitane glycosides isolated from the roots of  Machilus yaoshansis. It has the role of plant metabolite. It is also related to or classified as beta-D-glucoside . It is also related to or classified as triterpenoid saponin, monosaccharide derivative, hexacyclic triterpenoid.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\C(C/C=C\\CCCC(=O)O)O</smiles> is an HETE having a 8-hydroxy group and (5Z)-, (9E)-, (11Z)- and (14Z)-double bonds. It has a role as a mouse metabolite. It is a conjugate acid of an 8-HETE(1-).
The molecule <smiles>C[NH+](C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile. It is a conjugate acid of a 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@H](O1)OC2=C(C3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O</smiles> is a hydroxyisoflavone that is puerarin substituted by an alpha-D-xylopyranosyl residue at position 7 via a glycosidic linkage. It is a C-glycosyl compound, a hydroxyisoflavone and a glycosyloxyisoflavone. It derives from a puerarin.
The molecule <smiles>C([C@@H]1C(=C([C@H]2[C@@H](O1)NC3=C(N2)C(=O)NC(=N3)N)[S-])[S-])OP(=O)([O-])[O-].O=[W]=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of WO2-molybdopterin cofactor. It is a conjugate base of a WO2-molybdopterin cofactor.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])C=CC4=C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)C[C@@H](CC)C(C)C</smiles> is A 3beta-hydroxy steroid that is (3beta)-stigmasta-4,6-diene-3-ol with an additional hydroxy group at position 22 (the 22R stereoisomer). Isolated from the whole plants of Haloxylon recurvum, it exhibits chymotrypsin inhibitory activity. It has the role of metabolite. It has the role of EC 3.4.21.1 (chymotrypsin) inhibitor. It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as 22-hydroxy steroid.
The molecule <smiles>[H][C@@]1(CO)OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O</smiles> is the ketoaldonic acid derivative that is N-acetylneuraminic acid after formal dehydroxylation and subsequent removal of C-8 and C-9. Its functional parent is N-acetylneuraminic acid. It is also related to or classified as ketoaldonic acid derivative.
The molecule <smiles>COC1=C(C=CC(=C1)C=C(C#N)C(=O)NC2=C(C=CC(=C2)C(F)(F)F)Cl)OCC(=O)NC3=CC=CC(=C3)C(F)(F)F</smiles> is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-2-propenamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides.
The molecule <smiles>[O-]C(=O)C(F)(F)F.COc1cc2CC[N+](C)(C)C(Cc3ccc(O)cc3)c2cc1O</smiles> is magnocurarine trifluoroacetate, rac-. It has the role of metabolite. It is also related to or classified as organic molecular entity.
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)CCC(F)(F)F</smiles> is 4,4,4-trifluoro-N-[[(3R,9R,10S)-12-[(2S)-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]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)C(=O)OC</smiles> is a pyruvate ester resultinf grom the formal condensation of the carboxy group of pyruvic acid with the hydroxy group of methanol. It is a pyruvate ester and a methyl ester. It derives from a pyruvic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituents at positions 1 and 2 are specified as octadecanoyl (stearoyl) and (5E,8E,11E,14E)-eicosatetraenoyl respectively. It has a role as a mouse metabolite and a ceramide allergen. It derives from an octadecanoic acid.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)C[C@@H](CC)C(C)C</smiles> is A 3-oxo steroid that is stigmast-4-en-3-one substituted by a hydroxy group at position 22 (the 22R stereoisomer). Isolated from the whole plants of Haloxylon recurvum, it exhibits chymotrypsin inhibitory activity. It has the role of metabolite. It has the role of EC 3.4.21.1 (chymotrypsin) inhibitor.  It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as 22-hydroxy steroid.
The molecule <smiles>OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]6[C@@H](O)[C@H](O)O[C@H](CO)[C@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O[C@@H]%12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%12O)[C@H]%11O)[C@H]%10O)[C@H]9O)[C@H]8O)[C@H]7O)[C@H]6O)[C@H]5O)[C@H]4O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A beta-D-glucan consisting of [3)-beta-D-Glcp-(1->]15 in which the fifth and tenth glucosides from the reducing end are substituted at position 6 by beta-D-glucoside residues. It is also related to or classified as beta-D-glucan .
The molecule <smiles>CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@H]([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)O)COC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C4=CC=CC=C4)O</smiles> is a taxane diterpenoid isolated from Taxus sumatrana and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a secondary alcohol, a benzoate ester, a tertiary alcohol and a taxane diterpenoid.
The molecule <smiles>[O-]C(=O)C(F)(F)F.[H][C@@]12Cc3cc(O)c(O)cc3[C@@]3([H])Cc4cc(O)c(O)cc4[N+]13CCc1cc(O)c(O)cc21</smiles> is (-)-latifolian A trifluoroacetate. It has the role of metabolite. It is also related to or classified as organic molecular entity.
The molecule <smiles>[K+].CC[N+]1=C(/C=C/C=C/C=C/C=C2\N(C)c3ccc(NC(=O)CI)cc3C2(C)C)C(C)(C)c2c1ccc1c(cc(cc21)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is SNIR2 dye. It has the role of fluorochrome. It is also related to or classified as cyanine dye, organic potassium salt.
The molecule <smiles>C1CC(=O)N(C1)C(CF)F.C1=C(N=NN1C(CF)F)CNC(=O)CCCC(=O)NCCCCCCCCO[C@@H]2[C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O.C(C(O)F)F</smiles> is a copolymer of beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->3)-[beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->5)]-alpha-Darabinofuranosyl-(1->5)-alpha-D-arabinofuranoside and copovidone and comprised of N-(2-{[beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->3)-[beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->5)]-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl]oxy}octyl)-N'-[(1-vinyl-1H-1,2,3-triazol-4-yl)methyl]pentanediamide, vinyl alcohol and N-vinyl-2-pyrrolidone units. It contains a N-octyl-N'-[(1-vinyl-1H-1,2,3-triazol-4-yl)methyl]pentanediamide-functionalised copovidone group. It derives from a copovidone macromolecule and a beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-alpha-D-Araf.
The molecule <smiles>CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O)C)SC(=N2)NC)CC4=CN=CC=C4</smiles> is a beta-D-glucosiduronate that is the conjugate base of E3040 glucuronide, obtained by the deprotonation of the carboxy group; major species at pH 7.3. It is a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of an E3040 glucuronide.
The molecule <smiles>CN1C=NC2=C(C1=O)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=CC(=NC5=O)N)COP(=O)(O)O[C@@H]6[C@H](O[C@H]([C@@H]6O)N7C=NC8=C7N=C(NC8=O)N)COP(=O)(O)O[C@@H]9[C@H](O[C@H]([C@@H]9O)N1C=NC2=C1N=CN=C2O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)CO)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=O)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=O)(O)O)O</smiles> is a tRNA oligonucleotide comprised of one inosine, one 1-methylated inosine, three cytidine, three guanosine and three uridine residues connected by 3'->5' phosphodiester linkages in the sequence C-U-U-I-G-C-m(1)I-U-G-C-G and with a phosphono group at the 3'-terminus.
The molecule <smiles>CCCCCCCCCCCCCCCC(=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 a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxooctadecanoic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a coenzyme A and a 3-oxooctadecanoic acid. It is a conjugate acid of a 3-oxooctadecanoyl-CoA(4-).
The molecule <smiles>[Na+].[Na+].[Na+].[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](OS([O-])(=O)=O)[C@@]4([H])C[C@H](OS([O-])(=O)=O)[C@H](C[C@]4(C)[C@@]3([H])CC[C@]12C)OS([O-])(=O)=O)[C@H](C)CC[C@H](C)C(C)C</smiles> is an organic sodium salt that is the trisodium salt of halistanol sulfonic acid G. Isolated from the marine sponge Pseudaxinyssa digitata, it exhibits anti-HIV activity. It has the role of metabolite. It has the role of anti-HIV-1 agent. It has the role of anti-HIV-2 agent. It is also related to or classified as organic sodium salt.
The molecule <smiles>[O-]C(=O)C(F)(F)F.COc1cc2CC[N+](C)(C)c3cc4cc(O)c(O)cc4c(c1O)c23</smiles> is 6a,7-didehydro-1,9,10-trihydroxy-2-methoxy-6-methylaporphinium trifluoroacetate. It has the role of metabolite. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1(C(C(C(C(C1O)O)O)O)O)O</smiles> is an inositol having myo- configuration. It has a role as a member of compatible osmolytes, a nutrient, an EC 3.1.4.11 (phosphoinositide phospholipase C) inhibitor, a human metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite.
The molecule <smiles>CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O</smiles> is a trihydroxyanthraquinone that is chrysazin with a methyl substituent at C-3. It has been isolated from Aloe vera and exhibits antiviral and anti-inflammatory activity. It has a role as an antiviral agent, an anti-inflammatory agent and a plant metabolite. It derives from a chrysazin.
The molecule <smiles>C(CC(=O)N[C@H](CCC(=O)O)C(=O)O)[C@H](C(=O)O)N</smiles> is a dipeptide consisting of a D-gamma-glutamyl residue attached to D-glutamic via a peptide linkage. It is a conjugate acid of a D-gamma-glutamyl-D-glutamate(2-).
The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@@H]1C\C=C/CCCC(O)=O</smiles> is prostaglandin A2. It has the role of human metabolite. It is a conjugate acid of prostaglandin A2(1-). It is also related to or classified as prostaglandins A .
The molecule <smiles>C1COCCN1C2=CC(=NC(=N2)N3CCOCC3)NNC(=O)C4=C(C=C(C=C4)Cl)Cl</smiles> is N'-[2,6-bis(4-morpholinyl)-4-pyrimidinyl]-2,4-dichlorobenzohydrazide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>[Na+].[Na+].[Na+].[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](OS([O-])(=O)=O)[C@@]4([H])C[C@H](OS([O-])(=O)=O)[C@H](C[C@]4(C)[C@@]3([H])CC[C@]12C)OS([O-])(=O)=O)[C@H](C)CCC(C)C(C)(C)CC</smiles> is an organic sodium salt that is the trisodium salt of halistanol sulfonic acid F. Isolated from the marine sponge Pseudaxinyssa digitata, it exhibits anti-HIV activity. It has the role of metabolite. It has the role of anti-HIV-1 agent. It has the role of anti-HIV-2 agent. It is also related to or classified as organic sodium salt.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino hexasaccharide comprising beta-D-glucose at the reducing end with at the 4-position a  beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl moiety, alpha(2->3)-sialylated at the terminal galactosyl residue. It has the role of epitope. It has the role of antigen. It is also related to or classified as galactosamine oligosaccharide, amino hexasaccharide.
The molecule <smiles>[C@@H]1(CC[C@@H](O)CCCCC)[C@H]([C@H](C[C@H]1O)O)C/C=C\CCCC(O)=O</smiles> is A prostaglandins Falpha that is prost-5-en-1-oic acid substituted by hydroxy groups at positions 9, 11 and 15. It has the role of rat metabolite. Its functional parent is prostaglandin F2alpha. It is a conjugate acid of 13,14-dihydroprostaglandin F2alpha(1-).  It is also related to or classified as prostaglandins Falpha . It is also related to or classified as hydroxy monocarboxylic acid.
The molecule <smiles>[O-]C(=O)C(F)(F)F.COc1cc2CC[N+](C)(C)C3Cc4cc(O)c(O)cc4-c(c1O)c23</smiles> is rac-1,9,10-trihydroxy-2-methoxy-6-methylaporphinium trifluoroacetate. It has the role of metabolite. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1=CC(=CC=C1/C=C\\C2=CC3=C(C=C2)O[C@@H]([C@H]3C4=CC(=CC(=C4)O)O)C5=CC=C(C=C5)O)O</smiles> is a stilbenoid that is the (2S,3S)-cis-stereoisomer of delta-viniferin, obtained by cyclodimerisation of cis-resveratrol. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a cis-resveratrol. It is an enantiomer of a (2R,3R)-cis-delta-viniferin.
The molecule <smiles>C(C(=O)O)NC(=O)N</smiles> is a member of the class of ureas obtained by formal condensation of the carboxy group of carbamic acid with the amino group of glycine. It has a role as a rat metabolite and a xenobiotic metabolite. It is a N-acylglycine, a member of ureas and a monocarboxylic acid. It derives from a glycine.
The molecule <smiles>COc1cc(C)c(O)c(C\C=C(/C)CC(=O)\C=C(\C)CCCC(C)C(=O)C(O)C=C(C)C)c1</smiles> is A  meroterpenoid that is hexadeca-2,6,14-triene-5,12-dione substituted by a hydroxy group at position 13, a 2-hydroxy-5-methoxy-3-methylphenyl group at position 1 and methyl groups at positions 3, 7, 11 and 15. Isolated from Halidrys siliquosa, it exhibits antibacterial and antifouling activities. It has the role of metabolite. It has the role of antibacterial agent. It has the role of antifouling biocide. It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as phenols .  It is also related to or classified as enone .  It is also related to or classified as secondary alcohol . It is also related to or classified as aromatic ether, meroterpenoid.
The molecule <smiles>CCCCOC(=O)CSCC(=O)N1C(CC(=N1)C2=CC=CS2)C3=CC=C(C=C3)F</smiles> is 2-[[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]thio]acetic acid butyl ester. It is also related to or classified as organofluorine compound .
The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@H](O)[C@@H](CO)O[C@@H](O[C@H]6[C@H](O)[C@@H](CO)O[C@@H](O[C@H]7[C@H](O)[C@@H](CO)O[C@@H](O[C@H]8[C@H](O)[C@@H](CO)O[C@@H](O[C@H]9[C@H](O)[C@@H](CO)O[C@@H](O[C@H]%10[C@H](O)[C@@H](CO)O[C@@H](O[C@H]%11[C@H](O)[C@@H](CO)O[C@@H](O[C@H]%12[C@H](O)[C@@H](CO)O[C@@H](O[C@H]%13[C@H](O)[C@@H](CO)O[C@@H](O[C@H]%14[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]%15[C@@H](O)[C@H](O)O[C@H](CO)[C@H]%15O)[C@@H]%14O)[C@@H]%13O)[C@@H]%12O)[C@@H]%11O)[C@@H]%10O)[C@@H]9O)[C@@H]8O)[C@@H]7O)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A (1->3)-beta-D-glucan consisting of 15 glucosyl residues linked in a linear sequence. It is also related to or classified as (1->3)-beta-D-glucan.
The molecule <smiles>S(NC=1N=CC(=CN1)OCCOC)(=O)(=O)C2=CC=CC=C2</smiles> is A sulfonamide that is N-(pyrimidin-2-yl)benzenesulfonamide which is substituted at position 5 of the pyrimidine ring by a 2-methoxyethoxy group. It is a hypoglycemic drug used for the treatment of diabetes mellitus. It has the role of hypoglycemic agent. It is a conjugate acid of glymidine(1-). It is also related to or classified as sulfonamide . It is also related to or classified as pyrimidines, diether.
The molecule <smiles>C/C=C(\\C)/[C@@H]1C=C[C@@H]2C[C@@H](C[C@@H]([C@H]2[C@@H]1/C(=C/3\\C(=O)[C@H](NC3=O)C[C@@](C)(C(=O)O)O)/O)C)C</smiles> is a member of the class of pyrrolidin-2-ones isolated from the fungal fermentation broth of Chaetomium globosum and shown to exhibit inhibitory activity against chemokine receptor CCR-5. It has a role as a Chaetomium metabolite and a chemokine receptor 5 antagonist. It is a carbobicyclic compound, an enol, a monocarboxylic acid, a member of pyrrolidin-2-ones and a member of octahydronaphthalenes.
The molecule <smiles>[O-]C(=O)C(F)(F)F.COc1cc2CC[N+](C)(C)C(Cc3ccc(O)c(O)c3)c2cc1O</smiles> is rac-3'-hydroxy-N,N-dimethylcoclaurinium trifluoroacetate. It has the role of metabolite. It is also related to or classified as organic molecular entity.
The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@@H]2O)CO)CO[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide consisting of an alpha-D-glucopyranose and two alpha-D-galactopyranose residues joined in sequence by (1->6) and (1->2) glycosidic bonds. It is also related to or classified as trisaccharide.
The molecule <smiles>C(CCCCCC/C=C/C(=O)O)CCCCCCO</smiles> is an omega-hydroxy fatty acid that is trans-2-hexadecenoic acid in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It is an alpha,beta-unsaturated monocarboxylic acid, an omega-hydroxy fatty acid, a long-chain fatty acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from an (E)-hexadec-2-enoic acid.
The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C=C\\[C@H](/C=C\\CCCC(=O)O)O)O</smiles> is a member of the class of resolvins that is (5Z,8E,10Z,13Z,15Z,19Z)-docosahexaenoic acid carrying two hydroxy substituents at positions 7 and 17 (the 7S,17S-stereoisomer). It has a role as an anti-inflammatory agent, a human xenobiotic metabolite, a mouse metabolite and a marine xenobiotic metabolite. It is a diol, a resolvin, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a resolvin D5(1-).
The molecule <smiles>CCCCCCCCCCCCCCCCCCC</smiles> is a straight-chain alkane with 19 carbon atoms. It has been found as a component of essential oils isolated from Artemisia armeniaca. It has a role as a plant metabolite and a volatile oil component.
The molecule <smiles>C1=COC(=C1)C(=O)NC(=S)NNC(=O)C2=CC=C(C=C2)F</smiles> is N-[[[(4-fluorophenyl)-oxomethyl]hydrazo]-sulfanylidenemethyl]-2-furancarboxamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@]([H])(OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@]5([H])CC[C@@]4(C)[C@]2(C)CC3)[C@@H]1O</smiles> is A triterpenoid saponin with gypsogenic acid as the aglycone species. It is isolated from the roots of Gypsophila oldhamiana and exhibits inhibitory activity against pancreatic lipase. It has the role of EC 3.1.1.3 (triacylglycerol lipase) inhibitor. It has the role of plant metabolite. Its functional parent is gypsogenic acid.  It is also related to or classified as carboxylic ester . It is also related to or classified as pentacyclic triterpenoid, triterpenoid saponin.
The molecule <smiles>CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O</smiles> is A linear amino pentasaccharide comprising beta-D-glucose at the reducing end with a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl moiety at the 4-position.  beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp in which the anomeric configuration of the glucose residue at the reducing end is beta. It has the role of epitope. It has the role of antigen. It is also related to or classified as beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp . It is also related to or classified as galactosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>[O-]C(=O)C(F)(F)F.C[N+]1(C)CCc2cc(O)c(O)cc2C1Cc1ccc(O)c(O)c1</smiles> is rac-N-methyllaudanosolinium trifluoroacetate. It has the role of metabolite. It is also related to or classified as organic molecular entity.