mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]1C(=O)N(C[C@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> is LSM-39771. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1C(C(O)C(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)CO</smiles> is 2''-O-trans-p-Coumaroylastragalin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC[C@@H](/C=C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O)O)O</smiles> is a resolvin that is (6Z,8E,10E,14Z,16E)-icosa-6,8,10,14,16-pentaenoic acid which is substituted at positions 5, 12 and 18 by hydroxy groups (the 5S,12R,18S stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a resolvin, a secondary allylic alcohol, a triol and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a (18S)-resolvin E1(1-).
The molecule <smiles>CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC</smiles> is A phthalate ester that is the bis(2-ethylhexyl) ester of benzene-1,2-dicarboxylic acid. It has the role of apoptosis inhibitor. It has the role of androstane receptor agonist. It has the role of plasticiser.  It is also related to or classified as diester . It is also related to or classified as phthalate ester.
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]([C@H](O[C@@H]2O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H](CO)O)O[C@@H]5[C@@H](C[C@@](O[C@@H]5[C@@H](CO)O)(C(=O)O)O)O[C@@]6(C[C@H]([C@H]([C@H](O6)[C@@H](CO)O)O)O)C(=O)O)O)[C@H](CO)O)O)OP(=O)(O)OCCN)CO)O)O</smiles> is a branched hexasaccharide corresponding to the complete inner core of the lipopolysaccharide mutant 44/76(Mu-4) of Neisseria meningitidis. It is an oligosaccharide phosphate and an amino hexasaccharide.
The molecule <smiles>[Co++]</smiles> is cobalt(2+). It has the role of cofactor.  It is also related to or classified as monoatomic dication . It is also related to or classified as cobalt cation, divalent metal cation.
The molecule <smiles>C[C@@H]1C(=O)N(CC[C@H]2CC[C@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> is LSM-39778. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1[C@]([C@@](C2=C1C=C(O)C3=C2N(C4=C(C3=O)C=CC(O)=C4OC)C)(C=5C(O)=C6C(N(C7=C(C6=O)C=CC(O)=C7OC)C)=CC5OC)[H])(C(O)(C)C)[H]</smiles> is Citbismine E. Its functional parent is acridone. It is also related to or classified as acridines.
The molecule <smiles>CCCCCCCC(O)CC(=O)OC(CCCCCCC)CC([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxydecanoyl-3-hydroxydecanoic acid; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OCC2([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O</smiles> is a glycosyl glycoside comprising D-fructose attached to a D-fructofuranosyl residue via a beta-(2->1)-linkage. It has a role as an algal metabolite.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCCCCCCCC([O-])=O</smiles> is A tetracosenoate that is the conjugate base of nervonic acid, arising from deprotonation of the carboxylic acid group. It has the role of human metabolite. It is also related to or classified as tetracosenoate .
The molecule <smiles>CC(C)C1=C(CN(C2CC2)C(=O)C2=C(F)N(C)N=C2C(F)F)C=C(Cl)C=C1</smiles> is A tertiary carboxamide resulting from the formal condensation of the carboxy group of 3-(difluoromethyl)-5-fluoro-1-methyl-1H-pyrazole-4-carboxylic acid with the amino group of N-[5-chloro-2-(propan-2-yl)benzyl]cyclopropanamine. It is a broad spectrum fungicide developed by Bayer that exhibits high efficacy against the major fungal diseases of cereal crops (wheat, triticale, rye, barley and oats). It has the role of EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor. It has the role of antifungal agrochemical. It is also related to or classified as tertiary carboxamide .   It is also related to or classified as alkylbenzene . It is also related to or classified as pyrazoles, organofluorine pesticide, tertiary amino compound, cyclopropanes, monochlorobenzenes.
The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)NC(=O)[C@H](CC3=CC=NC=C3)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC4CC4)NC(=O)CN)O</smiles> is a fifteen-membered glycopeptide comprising glycyl, cyclopropylalanyl, alanyl, glycyl, 4-pyridylylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
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](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is an alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-D-Glc having beta-configuration at the reducing end anomeric centre. It is also related to or classified as alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-D-Glc .
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCO</smiles> is an N-(polyunsaturated fatty acyl)ethanolamine resulting from the formal condensation of carboxy group of arachidonic acid with amino group of ethanolamine. It has a role as a neurotransmitter, a vasodilator agent and a human blood serum metabolite. It is a N-(long-chain-acyl)ethanolamine, an endocannabinoid, a N-(polyunsaturated fatty acyl)ethanolamine and a N-acylethanolamine 20:4. It derives from an arachidonic acid.
The molecule <smiles>[H][As+]([H])[H]</smiles> is trihydridoarsenic(.1+). It is also related to or classified as arsenic hydride, inorganic radical cation.
The molecule <smiles>NC(=O)CC(N)=O</smiles> is A dicarboxylic acid diamide that is malonic acid in which both carboxy groups have been replaced by carbamoyl groups. Its functional parent is malonic acid. It is also related to or classified as dicarboxylic acid diamide.
The molecule <smiles>NC(=[NH2+])NCCCC([NH3+])C([O-])=O</smiles> is argininium(1+). It is a conjugate acid of arginine. It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>[H]C(=O)C1CCN2CCCC12</smiles> is A pyrrolizidine alkaloid that is pyrrolizidine substituted by a formyl group at position 1. It is also related to or classified as aliphatic aldehyde, pyrrolizidine alkaloid.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC=NC=C4</smiles> is LSM-39773. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A glycosylgalactose consisting of D-galactose having an alpha-D-galactosyl residue attached at the 6-position. It is also related to or classified as glycosylgalactose.
The molecule <smiles>CC[C@]12CC(=C)[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CCCC[C@H]34</smiles> is a 17beta-hydroxy steroid and a terminal acetylenic compound. It has a role as a contraceptive drug, a progestin and a synthetic oral contraceptive.
The molecule <smiles>CC(C)NCC(O)COc1ccc(CC(N)=O)cc1</smiles> is an ethanolamine compound having a (4-carbamoylmethylphenoxy)methyl group at the 1-position and an N-isopropyl substituent. It has the role of beta-adrenergic antagonist. It has the role of antihypertensive agent. It has the role of xenobiotic. It has the role of anti-arrhythmia drug. It has the role of sympatholytic agent. It has the role of environmental contaminant.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as propanolamine . It is also related to or classified as ethanolamines.
The molecule <smiles>O1C(C(O)C(O)C(O)C1CO)C=2C(OC3OC(C(O)C(O)C3O)C)=C(C4OC(C(O)C(O)C4O)CO)C(O)=C5C2OC(=CC5=O)C6=CC(O)=C(O)C=C6</smiles> is Lucenin 2,7-O-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>OCCCC#N</smiles> is A hydroxynitrile that is butanenitrile substituted by a hydroxy group at position 4. It has the role of Arabidopsis thaliana metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as hydroxynitrile.
The molecule <smiles>O1C(C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C1OC4=C(OC=5C(C4=O)=C(O)C=C(O)C5)C6=CC=C(O)C=C6)CO</smiles> is 2'',4''-Bis-O-(4-hydroxycinnamoyl)astragalin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z,12Z-octadecadienoyl (linoleoyl) respectively. It has a role as a mouse metabolite. It is a conjugate acid of a 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[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)NC(=O)C)O)O)O)NC(=O)C)O)O</smiles> is a linear amino pentasaccharide comprising N-acetyl-beta-D-glucosamine at the reducing end with an N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl moiety at the 4-position. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[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@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H]1O)[C@@H](O)CO</smiles> is A branched amino decasaccharide consisting of a linear heptasaccharide comprising N-acetyl-alpha-neuraminic acid, beta-D-galactose, N-acetyl-beta-D-galactosamine and beta-D-galactose residues, two L-glycero-alpha-D-manno-heptose (L-alpha-D-Hep) residues and a 3-deoxy-alpha-D-manno-oct-2-ulose (alpha-Kdo) residue linked in sequence (2->3), (1->3), (1->4), (1->3), (1->3) and (1->5), to the L-alpha-D-Hep residue proximal to the reducing end is also linked (1->4) a beta-D-glucose residue, while the galactose residue proximal to the reducing end also carries an N-acetyl-alpha-neuraminic acid residue via a (1->3) linkage and the alpha-Kdo residue also carries a second alpha-Kdo residue linked (2->-4). One of a number of chemoenzymatically synthesised oligosaccharides composed of the inner core oligosaccharide of Campylobacter jejuni extended by various ganglioside mimics. It is also related to or classified as amino decasaccharide.
The molecule <smiles>C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C3[C@H]([C@@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O[C@H](CC5=CC(=C(C=C5)O)O)C(=O)O)O)O</smiles> is a member of the class of 1-benzofurans that is an antioxidant and free radical scavenging compound extracted from S. miltiorrhiza It has a role as a plant metabolite, an anti-inflammatory agent, an antioxidant, a hypoglycemic agent, an osteogenesis regulator, an apoptosis inducer, a hepatoprotective agent, a neuroprotective agent, a cardioprotective agent, an autophagy inhibitor, an antidepressant and an antineoplastic agent. It is a polyphenol, a member of 1-benzofurans, an enoate ester, a dicarboxylic acid and a member of catechols.
The molecule <smiles>[H]C(C)(CCCC(C)C)C1([H])CCC2([H])C3([H])CCC4=CC(=NO)CCC4(C)C3([H])CCC12C</smiles> is olesoxime. It has the role of neuroprotective agent. It is also related to or classified as organic molecular entity.
The molecule <smiles>CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O</smiles> is a member of pteridines, a monocarboxylic acid amide and a dicarboxylic acid. It has a role as an antineoplastic agent, an antirheumatic drug, an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, a DNA synthesis inhibitor, an abortifacient, a dermatologic drug, an antimetabolite and an immunosuppressive agent. It derives from a L-glutamic acid. It is a conjugate acid of a methotrexate(1-).
The molecule <smiles>O(C1(CCCCC1)C(=O)C)C(=O)C</smiles> is 1-Acetylcyclohexyl acetate. It is also related to or classified as ketone . It is also related to or classified as carboxylic ester .
The molecule <smiles>N[C@H](CC1=CC=C(CC(O)=O)C=C1)C(O)=O</smiles> is A 4-(carboxymethyl)phenylalanine that has D-configuration. It is also related to or classified as 4-(carboxymethyl)phenylalanine . It is also related to or classified as D-phenylalanine derivative.
The molecule <smiles>CCCCCCCCCCO</smiles> is a fatty alcohol consisting of a hydroxy function at C-1 of an unbranched saturated chain of ten carbon atoms. It has a role as a metabolite and a protic solvent. It is a primary alcohol and a fatty alcohol.
The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCCO</smiles> is (Z)-3-hydroxypropyl glucosinolate(1-). It is also related to or classified as 3-Hydroxypropyl-Glucosinolate . It is also related to or classified as alkylglucosinolate.
The molecule <smiles>C(CSCC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N</smiles> is a sulfur-containing amino acid in which the gamma-carbon atoms of two molecules of L-aminobutyric acid are joined via a thioether linkage. It is a byproduct of cystathionine-gamma-lyase and a possible human hyperhomocysteinemia marker. It is a sulfur-containing amino acid, a non-proteinogenic L-alpha-amino acid and an organic sulfide.
The molecule <smiles>ClCC(O)C(O)C1=CC(OC)=C(O)C=C1</smiles> is 3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C1CCN(CC1)CCC(C2CCCC2)(C3=CC=CC=C3)O</smiles> is a member of the class of piperidines that is 3-(piperidin-1-yl)propan-1-ol in which one of the hydrogen atoms at the 1-position is substituted by cyclopentyl, and the other is substituted by phenyl. A central anticholinergic, it is used as its hydrochloride salt in the management and treatment of Parkinson's disease. It has a role as an antiparkinson drug, a muscarinic antagonist and an antidyskinesia agent. It is a tertiary alcohol, a member of piperidines and a tertiary amino compound.
The molecule <smiles>C1=C(C(=CC(=C1Br)Br)Br)C2=CC(=C(C=C2Br)Br)Br</smiles> is a polybromobiphenyl that is biphenyl in which the hydrogens at positions 2, 2', 4, 4', 5, and 5' have been replace by bromines. It has a role as a flame retardant.
The molecule <smiles>[O][S-]</smiles> is oxidosulfate(.1-). It is also related to or classified as inorganic radical anion, sulfur oxide.
The molecule <smiles>[S-]/C(=N\OS([O-])(=O)=O)/CCCCS(C)=O</smiles> is (Z)-4-methylsufinylbutyl-N-(sulfonatooxy)methanimidothioate. Its functional parent is glucoraphanin(1-). It is also related to or classified as imidothioate .
The molecule <smiles>C(CC(=O)NCCNC(=O)C[C@](CC(=O)NC[C@@H](C(=O)[O-])[NH3+])(C(=O)[O-])O)C(=O)C(=O)[O-]</smiles> is a tricarboxylic acid dianion obtained by deprotonation of the three carboxy groups and protonation of the amino group of staphyloferrin B; major species at pH 7.3. It is a conjugate base of a staphyloferrin B.
The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC=C(C4=O)NC=O)C)C)N(C)C</smiles> is a steroid alkaloid that is 5alpha-pregn-2-ene-4-one substituted by a N-formylamino group at position 3 and a N,N-dimethylamino group at position 20. Isolated from Sarcococca hookeriana, it exhibits antiplasmodial activity and inhibitory activity against cholinesterase. It has a role as a metabolite, an EC 3.1.1.8 (cholinesterase) inhibitor and an antiplasmodial drug. It is a steroid alkaloid, a member of formamides and an enone. It derives from a hydride of a 5alpha-pregnane.
The molecule <smiles>[O]Cl(=O)(=O)=O</smiles> is chlorine tetraoxide. It is also related to or classified as inorganic radical, chlorine oxide.
The molecule <smiles>C1=C(NC=N1)CCNC(=O)CCN</smiles> is a beta-alanine derivative that is the amide obtained by formal condensation of the carboxy group of beta-alanine with the primary amino group of histamine. It has a role as a crustacean metabolite and an antioxidant. It is a beta-alanine derivative, a monocarboxylic acid amide and a member of imidazoles. It derives from a histamine.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(O)C(O)=C(C=C2)C(=O)/C=C/C3=CC(O)=C(O)C=C3)COC(=O)/C=C/C4=CC=C(O)C=C4</smiles> is Okanin 4'-(6''-p-coumarylglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC(=CCC/C(=C/CSC[C@@H](C(=O)[O-])[NH3+])/C)C</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of S-polyprenyl-L-cysteine; major species at pH 7.3. It is a tautomer of a S-polyprenyl-L-cysteine.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=CC=C([C@H]3OC4=C(C(=O)C3)C=CC(O)=C4)C=C2)CO)[C@@H]5OC[C@@](O)([C@H]5O)CO</smiles> is Liquiritin apioside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=CC(=NC4=O)N)COP(=O)(O)O[C@@H]5[C@H](O[C@H]([C@@H]5O)N6C=CC(=NC6=O)N)COP(=O)(O)O[C@@H]7[C@H](O[C@H]([C@@H]7O)N8C=NC9=C(N=CN=C98)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)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=NC2=C1N=C(NC2=O)N)CO)O)O</smiles> is an RNA fragment comprised of two guanosine, one uridine, one adenosine and three cytidine residues connected by 3'->5' phosphodiester linkages in the sequence G-U-G-A-C-C-C.
The molecule <smiles>[H]C12C=3NC=4C=CC=CC4C3CCN2CC(=CC)C([H])(C1)C([H])(C(=O)OC)CO</smiles> is (16R,19Z)-isositsirikine. It is also related to or classified as methyl ester . It is also related to or classified as organic heterotetracyclic compound, indole alkaloid.
The molecule <smiles>O(C(C(C)C)C(O)=O)C(=O)CC(C)C</smiles> is R-2-Hydroxy-3-methylbutanoic acid 3-Methylbutanoyl. It is also related to or classified as fatty acid ester .
The molecule <smiles>[C@@H]1(CCC2=C(CC[C@@]3([C@]12C[C@@]4([C@]3(C(CC4)(C)C)[H])C)[H])C)C</smiles> is A tetracyclic diterpene that is (6aS,6bR,10aR)-1,2,3,5,6,6a,6b,7,8,9,9a,10-dodecahydrodicyclopenta[a,d]indene substituted by methyl groups at positions 1, 4, 7, 7 and 9a, respectively. It has the role of fungal metabolite. It is also related to or classified as diterpene . It is also related to or classified as polycyclic olefin.
The molecule <smiles>C(CCCCCCC)OC(C=1C=CC=CC1)=O</smiles> is A benzoate ester resulting from the formal condensation of the carboxy group of benzoic acid with the hydroxy group of octan-1-ol. It is found in the leaves of lemon balm. It has the role of fragrance. It has the role of plant metabolite. Its functional parent is octan-1-ol. Its functional parent is benzoic acid. It is also related to or classified as benzoate ester.
The molecule <smiles>c1ccc(cc1)-c1ccccc1</smiles> is A benzenoid aromatic compound that consists of two benzene rings connected by a single covalent bond. Biphenyl occurs naturally in coal tar, crude oil, and natural gas. Formerly used as a fungicide for citrus crops. It has the role of antimicrobial food preservative. It has the role of antifungal agrochemical. It is also related to or classified as benzenes, biphenyls, aromatic fungicide.
The molecule <smiles>COC1=C(C=CC(=C1F)C2=NC(=C(C(=C2)N)Cl)C(=O)O)Cl</smiles> is a pyridinemonocarboxylic acid that is 4-amino-3-chloropyridine-2-carboxylic acid which is substituted by a 4-chloro-2-fluoro-3-methoxyphenyl group at position 6. It is a herbicide used for the control of broad-leaved weeds in cereals and oilseed rape. It has a role as a herbicide, a synthetic auxin and a metabolite. It is a member of monochlorobenzenes, a member of monofluorobenzenes, a monomethoxybenzene, a chloropyridine, an aminopyridine, a pyridinemonocarboxylic acid and a biaryl.
The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(=C2)C(O)=CC(=O)C3)C4=CC(O)=C(O)C=C4)CO)C5OC(C(O)C(O)C5O)COC(=[OH+])C6=CC=C(O)C=C6</smiles> is ({6-[(2-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl)[hydroxy(4-hydroxyphenyl)methylidene]oxidanium. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C/C=C\\1/C2=NC=C(S2)C(=O)N[C@H](C3=NC(=CS3)C(=O)N[C@H](C4=NC(=CS4)C5=C(C=CC(=N5)C6=NC(=CS6)C(=O)NC(=C)C(=O)NC(=C)C(=O)O)C7=NC(=CS7)C(=O)N[C@H](C(=O)N1)[C@@H](C)O)CSC(=O)C8=C(C9=C(C=CC=C9N8)C)C)CCC(=O)O</smiles> is a heterodetic cyclic peptide that is an intermediate in the biosynthesis of nosiheptide by Streptomyces actuosus It has a role as a bacterial metabolite. It is an azamacrocycle, a heterodetic cyclic peptide and a ring assembly.
The molecule <smiles>Br.[H][C@]1(CCN(CCc2ccc3OCCc3c2)C1)C(C(N)=O)(c1ccccc1)c1ccccc1</smiles> is the hydrobromide salt of darifenacin.  A selective antagonist for the M3 muscarinic acetylcholine receptor, which is primarily responsible for bladder muscle contractions, it is used in the management of urinary incontinence. It has the role of muscarinic antagonist. It is also related to or classified as hydrobromide .
The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)COC5OC(C(O)C(O)C5O)C)C6OC(C(O)C(O)C6O)C</smiles> is Mauritianin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C(C[C@@H](C(=O)O)N)C[C@@H](C(=O)O)NC(=O)CCC(=O)O</smiles> is a tricarboxylic acid consisting of LL-2,6-diaminopimelic acid having a succinoyl group attached to one of the nitrogens. It has a role as an Escherichia coli metabolite. It derives from a LL-2,6-diaminopimelic acid. It is a conjugate acid of a N-(3-carboxylatopropionyl)-LL-2,6-diaminopimelate(2-).
The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/C[C@H](C=C)O</smiles> is (Z)-progoitrin(1-). It is also related to or classified as (Z)-glucosinolate(1-) . It is also related to or classified as progoitrin(1-) .
The molecule <smiles>C(CC(=O)O)C(CO)C(=O)O</smiles> is the 2-hydroxymethyl derivative of glutaric acid. It derives from a glutaric acid. It is a conjugate acid of a 2-hydroxymethylglutarate.
The molecule <smiles>O1C(C(O)C(O)C(O)C1CO)C2=C(OC3OC(C(O)C(O)C3O)CO)C=C4OC(=CC(=O)C4=C2O)C5=CC=C(OC6OC(C(O)C(O)C6O)CO)C=C5</smiles> is Isovitexin 4',7-diglucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>OCCCN=C=S</smiles> is an isothiocyanate that is 1-isothiocyanatopropane substituted by a hydroxy group at position 3. It has the role of Arabidopsis thaliana metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as isothiocyanate .
The molecule <smiles>O[C]=[N-]</smiles> is hydroxidonitridocarbonate(.1-). It is a conjugate acid of nitridooxidocarbonate(.2-). It is also related to or classified as organic radical anion.
The molecule <smiles>[O-]C([C@H](CCCC(NC(N)=[NH2+])O)[NH3+])=O</smiles> is major microspecies at pH 7.3. Its functional parent is L-homoarginine(1+).  It is also related to or classified as guanidinium ion . It is also related to or classified as homoarginine.