mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>NC1=NN2C=C(F)C=NC2=C1C(=O)NC1=CN=CC(F)=C1N1CCC(CC1)C(=O)N1CCN(CC1)C1COC1</smiles> is A member of the class of pyrazolopyrimidines that is pyrazolo[1,5-a]pyrimidine substituted by amino, N-[5-fluoro-4-(4-{[4-(oxetan-3-yl)piperazin-1-yl]carbonyl}piperidin-1-yl)pyridin-3-yl]aminoacyl, and fluoro groups at positions 2, 3 and 6, respectively. It is an inhibitor of ataxia telangiectasia and Rad3 related (ATR) kinase that exhibits antineoplastic activity. It has the role of antineoplastic agent. It has the role of EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is also related to or classified as secondary carboxamide .   It is also related to or classified as organofluorine compound . It is also related to or classified as pyridines, aromatic amine, pyrazolopyrimidine, oxetanes, N-acylpiperazine, piperidinecarboxamide, primary amino compound.
The molecule <smiles>O1C(C=CC2=C1C=C3N(C4=C(C(=O)C3=C2O)C=CC(O)=C4OC)C)(C)C</smiles> is Honyumine. Its functional parent is acridone. It is also related to or classified as acridines.
The molecule <smiles>O=C1C(=O)C=C(OC)C2=C1C=C3OC(C)=CC(C3=C2OC)=O</smiles> is Canarione dimethylether. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC(=O)C(=CC1=CC=CC=C1)CC(=O)O</smiles> is 4-oxo-3-(phenylmethylene)pentanoic acid. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>Cc1ccc(cc1)S([O-])(=O)=O.CC[N+](C)(C)Cc1ccccc1Br</smiles> is the tosylate salt of bretylium.  It blocks noradrenaline release from the peripheral sympathetic nervous system, and is used in emergency medicine, cardiology, and other specialties for the acute management of ventricular tachycardia and ventricular fibrillation. It has the role of antihypertensive agent. It has the role of adrenergic antagonist. It has the role of anti-arrhythmia drug. It is also related to or classified as quaternary ammonium salt, organosulfonate salt.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CC1C(O1)C/C=C\\C/C=C\\CCC(=O)[O-]</smiles> is a docosanoid anion that is the conjugate base of (4Z,7Z,13Z,16Z,19Z)-10,11-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate. It is a conjugate base of a (4Z,7Z,13Z,16Z,19Z)-10,11-epoxydocosapentaenoic acid.
The molecule <smiles>C[C@@H](O)[C@H](N)C(O)=O</smiles> is an optically active form of threonine having L-configuration. It has the role of micronutrient. It has the role of nutraceutical. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of plant metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It has the role of algal metabolite. It is a conjugate acid of L-threoninate.  It is also related to or classified as threonine . It is also related to or classified as L-alpha-amino acid . It is also related to or classified as aspartate family amino acid, proteinogenic amino acid.
The molecule <smiles>OC[C@@H](OC(CCCCCCCCCCCCC)=O)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is A 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as tertadecanoyl (myristoyl). It has the role of plant metabolite. It has the role of human metabolite. It is also related to or classified as 2-acyl-sn-glycero-3-phosphocholine . It is also related to or classified as lysophosphatidylcholine 14:0 .
The molecule <smiles>C1C(OC2=CC=CC=C2C1=O)C3=CC(=CC=C3)O</smiles> is a monohydroxyflavanone in which the hydroxy group is located at position 3'. It has a role as a metabolite. It is a monohydroxyflavanone and a member of 3'-hydroxyflavanones.
The molecule <smiles>CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(N)=O</smiles> is A 32-membered heterodetic cyclic peptide comprising the sequence Cys-Ser-Asn-Leu-Ser-Thr-Cys-Val-Leu-Gly-Lys-Leu-Ser-Gln-Glu-Leu-His-Lys-Leu-Gln-Thr-Tyr-Pro-Arg-Thr-Asn-Thr-Gly-Ser-Gly-Thr-Pro-NH2 cyclised by a disulfide bridge between the two Cys residues at positions 1 and 7. It has the role of metabolite. It has the role of bone density conservation agent. It is also related to or classified as polypeptide . It is also related to or classified as heterodetic cyclic peptide, peptide hormone.
The molecule <smiles>O=C1C(=O)C=C(O)C2=C1C=C3OC(C)=CC(C3=C2O)=O</smiles> is Canarione. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O=C(CCC/C=C\C/C=C\C/C=C\C/C=C\[C@H](CCCC)O)O</smiles> is A 16-HETE in which the chiral centre at position 16 has S-configuration. It has the role of anti-inflammatory agent. It has the role of human xenobiotic metabolite. It is a conjugate acid of 16(S)-HETE(1-). It is also related to or classified as 16-HETE .
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OS(O)(=O)=O.NC(=N)NCC1COC2(CCCCC2)O1.NC(=N)NCC1COC2(CCCCC2)O1</smiles> is an organic sulfate salt resulting from the reaction of 2 eq. guanadrel with 1 eq. sulfuric acid. A postganglionic adrenergic blocking agent formerly used for the management of hypertension, it has been largely superseded by other drugs less likely to cause orthostatic hypotension (dizzy spells on standing up or stretching). It has the role of antihypertensive agent. It has the role of adrenergic antagonist. It is also related to or classified as organic sulfate salt.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#12. It derives from an oscr#10. It is a conjugate acid of an oscr#10-CoA(4-).
The molecule <smiles>COCCO[C@@H](C)CO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@@H](C)CO[C@@H](C)CO[C@H](C)CO[C@H](C)COC[C@H](C)N</smiles> is A polyether composed of eight propylene glycol units capped at both ends by methoxyethyl and 2-aminopropyl groups (PBD entry:1NGX). It has the role of epitope. It is also related to or classified as polyether .
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC(=O)/C=C/C2=CC(O)=C(O)C=C2)CO</smiles> is 1-O-Caffeoylglucose. Its functional parent is hydroxycinnamic acid. It is also related to or classified as glycoside .
The molecule <smiles>C1=C(C=C2C(=C1O)OC3=C(O2)C4=C(C(=C3)O)OC5=CC(=CC(=C5O4)O)O)O</smiles> is a phlorotannin that is [1,4]benzodioxino[2,3-a]oxanthrene substituted by hydroxy groups at positions 1, 3, 6, 9 and 11. Isolated from the brown alga Ecklonia stolonifera, it exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a phlorotannin, an organic heteropentacyclic compound and an oxacycle. It derives from a phloroglucinol.
The molecule <smiles>C=1(C(=C(C(=C(C1)C)C(=O)O)O)C)O</smiles> is A dihydroxybenzoic acid that is o-orsellinic acid in which the hydrogen at position 3 is substituted by a methyl group. It has the role of antibacterial agent. It has the role of fungal metabolite. It has the role of Aspergillus metabolite. Its functional parent is o-orsellinic acid. It is a conjugate acid of 3-methylorsellinate. It is also related to or classified as dihydroxybenzoic acid, resorcinols.
The molecule <smiles>O(P(OP(O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)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)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)NC(=O)C)(O)=O)(O)=O)C/C=C(/C)\CC/C=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(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C</smiles> is A polyprenyl phospho oligosaccharide consisting of the tetrasaccharide alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosamin linked via a diphospho group to ditrans,polycis-undecaprenol. It is a conjugate acid of alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol(2-). It is also related to or classified as polyprenyl phospho oligosaccharide.
The molecule <smiles>NC(=O)c1cccnc1</smiles> is A pyridinecarboxamide that is pyridine in which the hydrogen at position 3 is replaced by a carboxamide group. It has the role of geroprotector. It has the role of antioxidant. It has the role of cofactor. It has the role of metabolite. It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor. It has the role of EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor. It has the role of neuroprotective agent. It has the role of anti-inflammatory agent. It has the role of Sir2 inhibitor. 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 urinary metabolite. Its functional parent is nicotinic acid. It is also related to or classified as vitamin B3, pyridinecarboxamide, pyridine alkaloid.
The molecule <smiles>[At-]</smiles> is astatide. It is also related to or classified as halide anion . It is also related to or classified as elemental astatine.
The molecule <smiles>COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1</smiles> is A member of the class of benzimidazoles that is 1H-benzimidazole  which is substituted at positons 2 and 5 by (methoxycarbonyl)amino and phenylsulfanediyl groups, respectively. A broad-spectrum anthelmintic, it is used, particularly in veterinary medicine, for the treatment of nematodal infections. It has the role of antinematodal drug. It is also related to or classified as benzimidazoles, carbamate ester, aryl sulfide.
The molecule <smiles>CC1=C(C2=C(C3=C1OC4=C([C@H]3C(C)C)C(=O)C(C(=C4C)OC)(C)C)O[C@@H](CC2=O)C5=CC=CC=C5)O</smiles> is an organic heterotetracyclic compound that is 2,3,10,12-tetrahydro-4H,11H-pyrano[2,3-a]xanthene-4,11-dione substituted by methyl groups at positions 6, 8, 10, and 10, and by hydroxy, isopropyl, methoxy, phenyl, and groups at positions 5, 12, 9, and 2, respectively (the S,S-enantiomer). It is isolated from the leaves of Baeckea frutescens and exhibits cytotoxicity against leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is an organic heterotetracyclic compound, an extended flavonoid, a member of phenols and an ether.
The molecule <smiles>C/C=C\\C=C(\\C(=O)O)/[O-]</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (2Z,4Z)-2-hydroxyhexa-2,4-dienoic acid. It is a conjugate base of a (2Z,4Z)-2-hydroxyhexa-2,4-dienoic acid.
The molecule <smiles>C1=Cc2cc3=CC=Cc3cc2=C1</smiles> is an indacene that consists of a benzene ring having two fused cyclopentane rings in a rectilinear arrangement. It is also related to or classified as indacene, s-indacenes.
The molecule <smiles>O=C1C(O)=C(C(=O)C(=C1C2=CC=CC=C2)[O-])C3=CC=CC=C3</smiles> is major microspecies at pH 7.3. It is also related to or classified as benzoquinones, p-quinones.
The molecule <smiles>C(CCCCCCCCC(C(C(N)CO)O)O)C</smiles> is A tetrol that is 2-aminotetradecane with the theree hydroxy substituents located at position 1, 3, and 4. It has the role of plant metabolite. It is also related to or classified as amino alcohol, triol.
The molecule <smiles>O[C@H](CF)C([O-])=O</smiles> is the conjugate base of (S)-3-fluorolactic acid. Its functional parent is propionate.  It is also related to or classified as organofluorine compound . It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>OC[C@@H](O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C([O-])=O</smiles> is A carbohydrate acid anion obtained by deprotonation of the carboxy group of 3-deoxy-alpha-D-manno-oct-2-ulosonic acid; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as carbohydrate acid anion.
The molecule <smiles>[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](CO)OC(CCCCCCC/C=C\CCCCCC)=O)(=O)O)O</smiles> is A 2-acyl-sn-glycero-3-phospho-D-myo-inositol that has palmitoleoyl as the acyl group. It is also related to or classified as 2-acyl-sn-glycero-3-phospho-D-myo-inositol .
The molecule <smiles>O1C([C@@H]2[C@@]3(O)C=4C(=CC=C5C4C=6[C@@H]1[C@@]7(O)[C@]([C@@]8([C@](O)([C@@]9%10O[C@@H]9[C@@H](O)[C@H](O[C@H]%10CC8)C(=C)C)CC7)C)(C)C6N5)CC([C@H]3C2)=C)(C)C</smiles> is 19-hydroxypenitrem E. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>ClC(Cl)C(CC(N(C(=O)CC(C)C)C)C(=O)N1C(C=2SC=CN2)CCC1)C</smiles> is Dysideaproline D. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\c1ccccc1</smiles> is the (E)-isomer of cinnamoyl-CoA. It is a conjugate acid of (E)-cinnamoyl-CoA(4-). It is also related to or classified as cinnamoyl-CoA .
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino tetrasaccharide consisting of alpha-L-fucose, beta-D-galactose, N-acetyl-alpha-D-galactosamine and alpha-D-galactose residues joined in sequence with (1->2)-, (1->3)- and (1->3)-linkages, respectively. It has the role of epitope. Its functional parent is beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp. It is also related to or classified as galactosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>C([C@H](C(=O)O)O)C(=O)O</smiles> is an optically active form of malic acid having (R)-configuration. It is a conjugate acid of a (R)-malate(2-). It is an enantiomer of a (S)-malic acid.
The molecule <smiles>F[Ni-](F)F</smiles> is trifluoronickelate(1-). It is also related to or classified as nickel coordination entity, perfluorometallate anion.
The molecule <smiles>C/C(=C\\CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/CC/C=C(\\C)/CO</smiles> is a terpenyl phosphate obtained by hydroxylation of one of the terminal methyl groups of (2E,6E)-farnesyl diphosphate It is a polyprenyl diphosphate, a terpenyl phosphate, an olefinic compound and a primary alcohol. It derives from a 2-trans,6-trans-farnesyl diphosphate. It is a conjugate acid of a (2E,6E,10E)-omega-hydroxyfarnesyl diphosphate(3-).
The molecule <smiles>C(C(C(F)(F)OC(F)(F)F)(F)F)(=O)O</smiles> is 2,2,3,3-tetrafluoro-3-(trifluoromethoxy)propanoic acid is a monomer that exhibits reactivity with  carboxylic groups, amines, and carbonyls. It is also related to or classified as organic molecular entity.
The molecule <smiles>Cn1cnc(CC[NH3+])c1</smiles> is conjugate acid of N(tele)-methylhistamine. It has the role of human metabolite. It is a conjugate acid of N(tele)-methylhistamine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>O=C1C(O)=C(C(=O)C(=C1C2=CC=CC=C2)O)C3=CC=CC=C3</smiles> is Polyporic acid. It is a conjugate acid of polyporic acid anion(1-). It is also related to or classified as benzoquinones, p-quinones.
The molecule <smiles>CCCCCCCCCCCCCC</smiles> is A straight chain alkane consisting of 14 carbon atoms. It has the role of volatile oil component. It has the role of plant metabolite. It is also related to or classified as long-chain alkane .
The molecule <smiles>COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CC[NH+](C)C)C(=O)[C@@H]1OC(C)=O</smiles> is an ammonium ion resulting from the protonation of the nitrogen of the dimethylaminoethyl substituent of diltiazem. The major species at pH 7.3. It has the role of vasodilator agent. It has the role of histamine agonist. It has the role of calcium channel blocker. It is a conjugate acid of diltiazem. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>O[C@@H]1C\C(=C\C=C/2\[C@H]3[C@](CCC2)(/C(/CC3)=C(\C)/C#CCCCC(O)(CC)CC)C)\C([C@@H](O)C1)=C</smiles> is (17z)-1alpha,25-dihydroxy-26,27-dimethyl-17,20,22,22,23,23-hexadehydro-24a,24b-dihomovitamin d3 / (17z)-1alpha,25-dihydroxy-26,27-dimethyl-17,20,22,22,23,23-hexadehydro-24a,24b-dihomocholecalciferol. It is also related to or classified as organic molecular entity.
The molecule <smiles>NC(=C)C(O)=O</smiles> is A 2,3-dehydroamino acid that is alanine which has been dehydrogenated to introduce a double bond between positions 2 and 3. It has the role of alkylating agent. It has the role of mouse metabolite. It has the role of human metabolite. It is a conjugate acid of 2-aminoacrylate.  It is also related to or classified as enamine . It is also related to or classified as 2,3-dehydroamino acid, alpha,beta-unsaturated monocarboxylic acid, non-proteinogenic alpha-amino acid.
The molecule <smiles>O(C=1C(=CC=CC1)C)C(=O)C</smiles> is o-Tolyl acetate. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>CCC1=C(C=C2CC(CC2=C1)NC[C@@H](C3=C4C=CC(=O)NC4=C(C=C3)O)O)CC</smiles> is a monohydroxyquinoline that consists of 5-[(1R)-2-amino-1-hydroxyethyl]-8-hydroxyquinolin-2-one having a 5,6-diethylindan-2-yl group attached to the amino function. Used as the maleate salt for treatment of chronic obstructive pulmonary disease. It has a role as a beta-adrenergic agonist and a bronchodilator agent. It is a quinolone, a monohydroxyquinoline, a member of indanes, a secondary alcohol and a secondary amino compound. It is a conjugate base of an indacaterol(1+).
The molecule <smiles>C(=C\\SC(=N)N)\\C(=O)O</smiles> is an imidothiocarbamic ester that is (2Z)-prop-2-enoic acid with a carbamimidoylsulfanyl group at position 3. It has a role as a metabolite. It is an imidothiocarbamic ester and a monocarboxylic acid.
The molecule <smiles>NC(C(O)=O)c1ccccc1</smiles> is an amino acid with a structure in which a phenyl ring is bonded to the alpha-carbon of glycine. It has the role of human metabolite. It is also related to or classified as non-proteinogenic alpha-amino acid.
The molecule <smiles>[Na+].[Na+].COc1ccc(cc1\N=N\C1C(C)=NN(C1=O)c1c(C)cc(cc1Cl)S([O-])(=O)=O)S(=O)(=O)CCOS([O-])(=O)=O</smiles> is A organic sodium salt that is the disodium salt of an azo-substituted pyrazolinone sulfonic acid compound. It has the role of dye. It is also related to or classified as pyrazoles, organic sodium salt, monoazo compound.
The molecule <smiles>CC(C)C[C@@H](O)C([O-])=O</smiles> is the anion of (R)-2-hydroxy-4-methylpentanoic acid. It has the role of human metabolite. Its functional parent is valerate. It is also related to or classified as 2-hydroxy-4-methylvalerate . It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>ClC1=C(O)C(=C2OC=3C(=CC(=C(C3OC(C2=C1C)=O)C)OC)C)C(=O)[H]</smiles> is A member of the class of depsidones that is 11H-dibenzo[b,e][1,4]dioxepine substituted by methyl groups at positions 1,6 and 9, chloro group at position 2, hydroxy group at position 3, formyl group at position 4, methoxy group at position 8 and an oxo group at position 11. It is a lichen metabolite isolated from several Psoroma species. It has the role of antimicrobial agent. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of lichen metabolite. It is also related to or classified as aldehyde .  It is also related to or classified as phenols .  It is also related to or classified as organochlorine compound . It is also related to or classified as organic heterotricyclic compound, aromatic ether, depsidones.
The molecule <smiles>COC1=C2C=COC2=NC3=C1C=CC=C3O</smiles> is a quinoline alkaloid that is furo[2,3-b]quinoline substituted by a methoxy and a hydroxy group at positions 4 and 8 respectively. It has a role as a metabolite. It is a quinoline alkaloid, an organic heterotricyclic compound, a cyclic ether, a member of phenols and an aromatic ether.
The molecule <smiles>O=C(CCCCCCCC)CCC1=CC(OC)=C(O)C=C1</smiles> is [7]-Paradol. It is also related to or classified as ketone .  It is also related to or classified as phenols . It is also related to or classified as monomethoxybenzene.
The molecule <smiles>[Cl-].CC(C)[NH2+]CC(O)COc1ccc(CCOCC2CC2)cc1</smiles> is the hydrochloride salt of betaxolol. It has the role of beta-adrenergic antagonist. It has the role of antihypertensive agent. It is also related to or classified as hydrochloride.
The molecule <smiles>[O-]C(=O)COC1=C(C=CC=C1)C</smiles> is (2-methylphenoxy)acetate. Its functional parent is phenoxyacetate. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C1=C(C(=CC=C1/C=C/CO)O)OC</smiles> is A phenylpropanoid that is one of the main monolignols, produced by the reduction of the carboxy functional group in cinnamic acid and the addition of a hydroxy and a methoxy substituent to the aromatic ring. It has the role of pheromone. It has the role of volatile oil component. It has the role of monolignol. It has the role of animal metabolite. It has the role of mouse metabolite. It has the role of plant metabolite. Its functional parent is (E)-cinnamyl alcohol. It is also related to or classified as guaiacols . It is also related to or classified as phenylpropanoid.
The molecule <smiles>C1[C@@H](C=C[C@@H]1N2C=NC3=C2N=C(N=C3N4CC(C4)F)N)CO</smiles> is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by a 3-fluoroazetidin-1-yl group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has a role as an antiviral agent. It derives from an abacavir.
The molecule <smiles>S(=O)(=O)(OC=1C2=C(O)C=3C(=O)C4=C(O)C=C(O)C=C4C(C3C=C2C=C(C1)O)=O)O</smiles> is UCE-1022. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>S(O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO)OC[C@H]3O[C@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)CO)[C@H]3O)O[C@@H]([C@@H]1O)CO)(O)(=O)=O</smiles> is [(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-5-Acetamido-6-[[(2R,3R,4R,5R,6S)-5-acetamido-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])Cl)NS(=O)(=O)C2=CC(=C(C=C2)Cl)C(F)(F)F</smiles> is a sulfonamide resulting from the formal condensation 4-chloro-3-(trifluoromethyl)benzenesulfonic acid with 2-chloro-4-nitroaniline. A fungicide, it is used to control Plasmodiophora brassicae in brassicas and Polymyxa betae in sugarbeet. It has a role as an antifungal agrochemical. It is a sulfonamide, a C-nitro compound, a member of (trifluoromethyl)benzenes, a member of monochlorobenzenes and a sulfonanilide fungicide.