mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C12=CC=C(C=C1CC[C@@]3([C@@]2(CC[C@]4([C@]3(C[C@H]([C@H]4O)O)[H])C)[H])[H])O</smiles> is A 16alpha-hydroxy steroid that is estriol in which the hydroxy group at position 17 has been epimersied from beta- to alpha- configuration. It is a metabolite of estradiol and a selective estrogen receptor beta (ER-beta) agonist. It has the role of estrogen. It has the role of estrogen receptor agonist. It has the role of human urinary metabolite. It is also related to or classified as 16alpha-hydroxy steroid . It is also related to or classified as 17alpha-hydroxy steroid, 3-hydroxy steroid.
The molecule <smiles>C[C@@H](C/C=C/C(=C)C)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C</smiles> is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23E)-lanosta-7,23,25-triene substituted by an oxo group at position 3. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a tirucallane triterpenoid and a cyclic terpene ketone.
The molecule <smiles>[C@@H]1([C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)NC(=O)C)O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)CO)O[C@@H]4[C@@H]([C@H]([C@H](O[C@@H]4CO)OCCCCCN)O)O)NC(=O)C</smiles> is A linear tetrasaccharide derivative consisting of N-acetyl-alpha-D-mannosaminyl, N-acetyl-alpha-L-fucosaminyl, N-acetyl-alpha-D-galactosaminyl and  alpha-D-galactosyl residues linked sequentially (1->3), (1->3) and (1->4), and at the reducing end linked glycosidically to a 5-aminopentyl group. It is also related to or classified as glycoside . It is also related to or classified as tetrasaccharide derivative.
The molecule <smiles>C1=COC=C1</smiles> is a monocyclic heteroarene with a structure consisting of a 5-membered ring containing four carbons and one oxygen, with formula C4H4O. It is a toxic, flammable, low-boiling (31℃) colourless liquid. It has a role as a carcinogenic agent, a hepatotoxic agent and a Maillard reaction product. It is a mancude organic heteromonocyclic parent, a member of furans and a monocyclic heteroarene.
The molecule <smiles>O=C1C2=C(O)C3=C(C[C@](O)(C)CC3)C=C2C(=O)C=4C1=C(O[C@@H]5O[C@@H]([C@@H](O)[C@@]([C@@H]5OC)(O)C)C)C=CC4</smiles> is (9S,1'S,2'S,3'S,4'R,5'R)-andicoquinone D. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Fe+2]</smiles> is a hydrate that is the heptahydrate form of iron(2+) sulfate. It is used as a source of iron in the treatment of iron-deficiency anaemia (generally in liquid-dosage treatments; for solid-dosage treatments, the monohydrate is normally used). It has a role as a nutraceutical, an anti-anaemic agent and a reducing agent. It is a hydrate and an iron molecular entity. It contains an iron(2+) sulfate (anhydrous).
The molecule <smiles>[Br]</smiles> is bromine atom. It has the role of micronutrient. It is also related to or classified as halogen .
The molecule <smiles>CN1CCCC(CC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl</smiles> is a phthalazine compound having an oxo substituent at the 1-position, a 1-methylazepan-4-yl group at the 2-position and a 4-chlorobenzyl substituent at the 4-position. It has a role as a H1-receptor antagonist, an anti-allergic agent, an anti-asthmatic drug, a bronchodilator agent, a platelet aggregation inhibitor and an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It is a member of phthalazines, a tertiary amino compound and a member of monochlorobenzenes.
The molecule <smiles>CN[C@@H](CC1=CC=CC=C1)C(=O)O</smiles> is a phenylalanine derivative consisting of L-phenylalanine having a methyl substuent attached to the alpha-amino function. It is a L-phenylalanine derivative and a N-methyl-L-alpha-amino acid. It is a tautomer of a N-methyl-L-phenylalanine zwitterion.
The molecule <smiles>OC(CCCCC)/C=C/C(O)C(=O)CCCCCCCC(OC)=O</smiles> is methyl 10,13-dihydroxy-9-oxo-11-octadecenoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>c1ccc(cc1)-n1cccn1</smiles> is A member of the class of pyrazoles that is 1H-pyrazole substituted by a phenyl group at position 1. It is also related to or classified as benzenes, pyrazoles.
The molecule <smiles>O=C(NCC1=CC(OC)=C(O)C=C1)CCCCCCC</smiles> is N-[(4-Hydroxy-3-methoxyphenyl)methyl]octanamide. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CC1(C=CC2=C3C(=CC(=C2O1)OC)N=C4C(=C3OC)C=CO4)C</smiles> is an organic heterotetracyclic compound that is 3H-furo[2,3-b]pyrano[3,2-f]quinoline carrying a gem-dimethyl group at position 3 as well as two methoxy substituents at positions 5 and 11. It has a role as a plant metabolite. It is a quinoline alkaloid, an organic heterotetracyclic compound and an aromatic ether.
The molecule <smiles>NC(C(O)=O)C(O)=O</smiles> is an amino dicarboxylic acid that is  malonic acid in which one of the methylene hydrogens has been replaced by an amino group. It has the role of human metabolite. It has the role of Daphnia magna metabolite. Its functional parent is malonic acid. It is a conjugate acid of aminomalonate(1-). It is also related to or classified as amino dicarboxylic acid.
The molecule <smiles>C[C@H]1CCC2=C1C=NC=C2C</smiles> is a member of the class of cyclopentapyridines that is 6,7-dihydrocyclopenta[c]pyridine bearing two methyl substituents at positions 4 and 7. It has a role as a plant metabolite and a pheromone. It is a cyclopentapyridine and a pyridine alkaloid.
The molecule <smiles>CC(N)c1ccccc1</smiles> is A phenylethylamine that is ethylamine substituted by a phenyl group at position 1. It has the role of human metabolite. It is also related to or classified as phenylethylamine .
The molecule <smiles>C=1(C=CC(OC1)=O)[C@@H]2[C@]3(C([C@H]([C@@]4([C@]5(C[C@@H]([C@@H](C[C@]5(CC[C@]4([C@]3(CC2)O)[H])O)OC(=O)C)OC(=O)C)C)[H])O)=O)C</smiles> is A defensive steroid lactone that is produced by males of the species Photinus pyralis.  It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as 11alpha-hydroxy steroid, steroid lactone, 14beta-hydroxy steroid, 5beta-hydroxy steroid, steroid ester, 12-oxo steroid, 2-pyranones.
The molecule <smiles>CN\\1C2=CC=CC=C2S/C1=C/C=C/C3=CC=[N+](C=C3)CCC[N+](C)(C)CCC[N+](C)(C)CCC[N+]4=CC=C(C=C4)/C=C/C=C\\5/N(C6=CC=CC=C6S5)C</smiles> is the cationic form of BoBo-3, a symmetrical cyanine dye. It has a role as a fluorochrome. It is a cyanine dye and an organic cation.
The molecule <smiles>CC(C)(C)[C@@H](O)[C@@H](Oc1ccc(cc1)-c1ccccc1)n1cncn1</smiles> is A 1-(biphenyl-4-yloxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol that is the (1R,2R)-diastereomer of bitertanol. It is also related to or classified as 1-(biphenyl-4-yloxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol .
The molecule <smiles>OCC[C@H](C)/C=C/C=C/C(O)=O</smiles> is Dendryphiellic acid B. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>O1CC(CC=2C1=CC(O)=C(C(C)(C)C=C)C2)C3=C(OC)C=C(O)C=C3</smiles> is Millinol B. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>O(C(C)C(O)=O)C1=CC=C(OC)C=C1</smiles> is (S)-2-(4-Methoxyphenoxy)propanoic acid. It is also related to or classified as carboxylic acid . It is also related to or classified as aromatic ether.
The molecule <smiles>C1=CC(=CC=C1[C@H]([C@@H](C(=O)O)N)N2C=NC=C2C[C@@H](C(=O)O)N)O</smiles> is an L-tyrosine in which one of the beta-hydrogens in L-tyrosine is replaced by a L-histidino group joined via the N(pros)-position. It is a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid.
The molecule <smiles>[NH+]1=CC2=C(C(=C1)C)C(=CC=C2)S(N3[C@H](C[NH2+]CCC3)C)(=O)=O</smiles> is A ammonium ion obtained by protonation of the secondary and quinoline nitrogens of (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane. It is a conjugate acid of (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C1CCC(=NNC2=NC(=CS2)C3=CC=C(C=C3)Cl)C1</smiles> is a member of the class of 1,3-thiazole bearing 2-cyclopentylidenehydrazino and 4-chlorophenyl substituents at positions 2 and 4 respectively. It has a role as an EC 2.3.1.48 (histone acetyltransferase) inhibitor. It is a member of 1,3-thiazoles, a hydrazone and a member of monochlorobenzenes.
The molecule <smiles>[H]C(CSC)=O</smiles> is an aldehyde that is acetaldehyde in which one of the methyl hydrogens has been replaced by a methylsulfanyl group. Its functional parent is acetaldehyde. It is also related to or classified as aldehyde . It is also related to or classified as methyl sulfide .
The molecule <smiles>N=1C2=C(N=C(C(N2C)=O)C(CC)O)C(NC1N)=O</smiles> is A member of the class of pteridines that is lpteridine-4,7(3H,8H)-dione carrying additional amino, 1-hydroxypropyl and methyl substituents at positions 2, 6 and 8. It has the role of animal metabolite.  It is also related to or classified as secondary alcohol . It is also related to or classified as pteridines.
The molecule <smiles>O[C@H]1CCCC[C@H]1O</smiles> is A cyclohexane-1,2-diol with cis-configuration. It has the role of human xenobiotic metabolite. It is also related to or classified as cyclohexane-1,2-diol .
The molecule <smiles>CC\C=C/C[C@@H]1[C@@H](O)CC[C@@H]1CC(O)=O</smiles> is (+)-cucurbic acid. It has the role of jasmonates. Its functional parent is jasmonic acid. It is also related to or classified as hydroxy monocarboxylic acid.
The molecule <smiles>CCCCCCCCCCCC(=O)NCCS(=O)(=O)[O-]</smiles> is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-dodecanoyltaurine; major species at pH 7.3. It is a conjugate base of a N-dodecanoyltaurine.
The molecule <smiles>O(C(=O)CCCCC)C=C</smiles> is n-Caproic acid vinyl ester. It is also related to or classified as fatty acid ester .
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCC(C)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as short chain fatty acyl-CoA(4-) .
The molecule <smiles>[H]C(CC)=CC([O-])=O</smiles> is A pentenoate having the double bond at the 2-position. It is also related to or classified as pentenoate .
The molecule <smiles>C=1C=C2C(=CC1O)SC(=N2)C3=NC(=CS3)C(=O)O</smiles> is A member of the class of 1,3-thiazolemonocarboxylic acids that is 1,3-thiazole-4-carboxylic acid in which the hydrogen at position 2 has been replaced by a 6-hydroxy-1,3-benzothiazol-2-yl group. It has the role of luciferin. It has the role of animal metabolite. It is also related to or classified as phenols . It is also related to or classified as benzothiazoles, 1,3-thiazolemonocarboxylic acid, biaryl.
The molecule <smiles>O(C1C(O)C(OC(OC2=C(OC3=C(C2=O)C(O)=CC(OC)=C3CC=C(C)C)C4=CC=C(O)C=C4)C1O)COC5OCC(O)(C5O)CO)C6OC(C(O)C(O)C6O)C</smiles> is 8-Prenylkaempferol 3-rhamnosyl-(1->3)-[apiosyl-(1->6)-glucoside]. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)O</smiles> is a cardenolide glycoside that is digitoxigenin in which the hydroxy goup at position 3 has been converted to its (6-deoxy-3-O-methyl-alpha-L-glucopyranoside derivative. Found in the seeds of Cerbera odollamand in Thevetia ahouia and Thevitia neriifolia. It has a role as a cardiotonic drug, a toxin and a neuroprotective agent. It derives from a digitoxigenin.
The molecule <smiles>C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O[C@H]3O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]3O[C@H]3O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1NC=O</smiles> is an amino hexasaccharide consisting of six N-formyl-alpha-D-perosamine residues linked sequentially (1->2), (1->3), (1->2), (1->2) and (1->2). It is also related to or classified as amino hexasaccharide.
The molecule <smiles>O1CC(CC2=C1C(CC=C(C)C)=C(O)C=C2)C3=C(O)C=C(OC)C=C3</smiles> is 4'-O-Methylpreglabridin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCCCCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCC</smiles> is 1-tetradecanoyl-2-icosanoyl-sn-glycero-3-phosphocholine. It has the role of human xenobiotic metabolite. Its functional parent is icosanoic acid. Its functional parent is tetradecanoic acid. It is also related to or classified as phosphatidylcholine 34:0 .
The molecule <smiles>COC1=CC=CC=C1NC(=O)NC2=CC3=CC=CC=C3C=C2</smiles> is a member of the class of phenylureas that is N-(2-methoxyphenyl)urea in which one of the two protons on the free NH2 function has been replaced by a 2-naphthyl group. It is a member of naphthalenes, a member of phenylureas and a monomethoxybenzene.
The molecule <smiles>O1C(CC(=O)C=2C1=CC(OC)=C(OC)C2OC)C=3C(OC)=C(OC)C(OC)=C(OC)C3</smiles> is 5,6,7,2',3',4',5'-Heptamethoxyflavanone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>OC1C=CC(CC(=O)C([O-])=O)(C=C1)C([O-])=O</smiles> is A  dicarboxylic acid dianion that is the conjugate base of  prephenic acid; major species at pH 7.3. It has the role of plant metabolite. It has the role of Escherichia coli metabolite. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>O[C@H](C1=CC(O)=C(OC)C=C1)C(O)=O</smiles> is 3-Hydroxy-4-methoxymandelate. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CC1=CC(=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N)C=CC1=N</smiles> is an imine that is 4-methylidenecyclohexa-2,5-dien-1-imine in which the hydrogens of the methylidene group are replaced by 4-aminophenyl and 3-methyl-4-aminophenyl groups. The monohydrochloride salt is the histological dye 'rosanilin'. It has a role as a histological dye, a fluorochrome and a carcinogenic agent. It is an imine and a substituted aniline. It is a conjugate base of a rosanilin(1+).
The molecule <smiles>O(CCCC)C(=O)C=1C(O)=CC=CC1</smiles> is Butyl salicylate. Its functional parent is salicylic acid. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O[C@H]3O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]3O[C@H]3O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1NC=O</smiles> is an amino pentasaccharide consisting of five N-formyl-alpha-D-perosamine residues linked sequentially (1->2), (1->3), (1->2) and (1->2). It is also related to or classified as amino pentasaccharide.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O</smiles> is a high-mannose oligosaccharide that is Man(a1-2)Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc in which the hydroxy group at position 3 of the initial mannosyl gruop has been converted to the corresponding alpha-D-glucoside. It is a polysaccharide, a high-mannose oligosaccharide and a N-glycan derivative. It derives from a Man(a1-2)Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc.
The molecule <smiles>C12=C3[C@](CC4=C1C(=C(OC)C=C4)O)([N+](CCC3=CC5=C2OCO5)(C)C)[H]</smiles> is A aporphine alkaloid that is the quaternary ammonium ion obtained by methylation of the tertiary amino group of bulbocapnine. Its functional parent is bulbocapnine.  It is also related to or classified as quaternary ammonium ion . It is also related to or classified as aporphine alkaloid.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(C(=O)CCC3=CC=C(O)C=C3)C=CC(OC)=C2)CO</smiles> is 4'-O-Methyldavidioside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>FC(F)(F)C1=CC(O)=C(C=C1)C(O)=O</smiles> is 2-Hydroxy-4-trifluoromethyl benzoic acid. Its functional parent is salicylic acid. It is also related to or classified as hydroxybenzoic acid.
The molecule <smiles>CC(C)C[C@@H](N)C([O-])=O</smiles> is the D-enantiomer of leucinate. It has the role of Saccharomyces cerevisiae metabolite. It has the role of bacterial metabolite. It is also related to or classified as leucinate .
The molecule <smiles>CC(C)C[C@H](C(=O)[O-])[NH3+]</smiles> is a D-alpha-amino acid zwitterion arising from the transfer of a proton from the carboxy to the amino group of D-leucine; major species at pH 7.3. It is a tautomer of a D-leucine.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CC[C@H](C[C@]7(C[C@@H]([C@@]56[H])O)[H])O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A member of the class of choloyl-CoAs that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of ursodeoxycholic acid. Its functional parent is ursodeoxycholic acid. It is a conjugate acid of ursodeoxycholoyl-CoA(4-). It is also related to or classified as choloyl-CoAs.
The molecule <smiles>C([C@H]1NC(CC1)=O)(=O)N[C@H](C(O)=O)C(C)C</smiles> is A dipeptide obtained by formal condensation of the carboxy group of pyroglutamic acid with the amino group of valine. Its functional parent is L-valine. Its functional parent is 5-oxo-L-proline. It is a conjugate acid of pyroglutamylvalinate. It is also related to or classified as dipeptide .
The molecule <smiles>C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@](C(C2O)O)([C@@]4([H])[C@@](CC3)(C)[C@](CC4)([C@@H](CCC(O)=O)C)[H])[H])[H])C)[H])O</smiles> is A group of trihydroxy-5beta-cholanic acids that are the 6,7-diastereoisomers of 3alpha,6,7-trihydroxy-5beta-cholan-24-oic acid.    It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as C24-steroid, trihydroxy-5beta-cholanic acid, bile acid, 7-hydroxy steroid, 6-hydroxy steroid.
The molecule <smiles>CCCC[C@@H](C)[C@@H]([C@H](C)C(=O)/C(=C/[C@H]([C@H]([C@H](C(=O)N/C=C\\C1=CC(=C(C=C1)O)Cl)OCC)O)OC)/C)O</smiles> is a monocarboxylic acid amide with formula C28H42ClNO7, that is produced by Chondromyces crocatus and exhibits antibiotic properties. It has a role as an antimicrobial agent and a bacterial metabolite. It is a diol, an enone, an ether, a monocarboxylic acid amide, a member of phenols, a secondary alcohol and a member of monochlorobenzenes.
The molecule <smiles>CC(C)=CC1C(C(=O)OCN2C(=O)CN(CC#C)C2=O)C1(C)C</smiles> is mixture of 20% (1R)-cis- (CHEBI:39372) and 80% (1R)-trans- (CHEBI:39373) isomers. It has the role of pyrethroid ester insecticide. Its functional parent is chrysanthemic acid. It is also related to or classified as cyclopropanes, imidazolidinone.
The molecule <smiles>OC(=O)[C@H](CCCCCCCCCCCCCCCC)C(C(O)=O)=C</smiles> is Ceriporic acid B. It is also related to or classified as long-chain fatty acid .
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 a W-molybdopterin cofactor in which the coordinated tungsten species is WO2. It is a conjugate acid of a WO2-molybdopterin cofactor(2-).
The molecule <smiles>O(CC(C)C)C1=NC=CN=C1</smiles> is 2-Methoxy-(3 or 5 or 6)-isopropylpyrazine. It is also related to or classified as aromatic ether.
The molecule <smiles>C[C@]1(CC(O)=O)[C@H](CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC(O)=O)c5CCC(O)=O)c(CCC(O)=O)c4CC(O)=O)[C@@H](CCC(O)=O)[C@]3(C)CC(O)=O</smiles> is sirohydrochlorin. It has the role of cofactor. It has the role of Escherichia coli metabolite. It is a conjugate acid of sirohydrochlorin(8-). It is also related to or classified as isobacteriochlorins.
The molecule <smiles>O1C(CC(=O)C2=C1C(OC)=C(OC)C(OC)=C2OC)C3=CC(OC)=C(OC)C(OC)=C3</smiles> is 5,6,7,8,3',4',5'-Heptamethoxyflavanone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C([C@H](C(=O)O)N)ONC(=O)N</smiles> is a serine derivative that is D-serine in which the hydroxyl hydrogen is replaced by a ureido group. It has a role as a metabolite. It is a member of ureas, a D-serine derivative and a D-alpha-amino acid. It is a tautomer of an O-ureido-D-serine zwitterion.
The molecule <smiles>[H][C@@]1(CC(O)=O)OC(C)(C)[C@]([H])(CC(O)=O)[C@@]1(CO)[C@@]1([H])CC[C@@]2(C)[C@@H](OC(=O)CC2=C1C)c1ccoc1</smiles> is deoxylimonoic acid D-ring-lactone. It is a conjugate acid of deoxylimononate D-ring-lactone(2-). It is also related to or classified as primary alcohol .  It is also related to or classified as lactone . It is also related to or classified as furans, dicarboxylic acid, limonoid.
The molecule <smiles>C12=C3[C@](CC4=C1C(=C(OC)C=C4)O)([NH+](CCC3=CC5=C2OCO5)C)[H]</smiles> is an organic cation that is the conjugate acid of bulbocapnine, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of bulbocapnine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C[NH+]1CCC[C@@H]1C2=CN=CC=C2</smiles> is the conjugate acid of (R)-nicotine arising from selective protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-nicotine. It is an enantiomer of a (S)-nicotinium(1+).
The molecule <smiles>CCCOP(=O)(OCCC)Oc1ccc(SC)cc1</smiles> is propaphos. It has the role of agrochemical. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. Its functional parent is 4-(methylsulfanyl)phenol. It is also related to or classified as organophosphate insecticide, dialkyl aryl phosphate.
The molecule <smiles>F[F+]</smiles> is difluorine(.1+). It is also related to or classified as inorganic radical cation, diatomic fluorine.
The molecule <smiles>P(O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1NC(=O)C)CO)(OP(OC[C@H]2O[C@@H](N3C(=O)NC(=O)C=C3)[C@H](O)[C@@H]2O)([O-])=O)([O-])=O.[Na+].[Na+]</smiles> is Uridine-5'-diphospho-N-acetylgalactosamine disodium salt. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>C[C@@H]1[C@H](OC2=CC(=O)C(=C[C@@]12CC=C)OC)C3=CC4=C(C=C3)OCO4</smiles> is a neolignan with formula C20H20O5 that is isolated from Ocotea cymbarum and Piper wallichii. It is active against a variety of parasites including T. cruzi, the vector for Chagas disease. It has a role as a plant metabolite, a trypanocidal drug and an antifeedant. It is a neolignan, a member of 1-benzofurans, an olefinic compound, a ring assembly, a cyclic ketone, an enol ether, an enone and a member of benzodioxoles.
The molecule <smiles>CC(C)(C)[C@H](O)[C@H](Oc1ccc(cc1)-c1ccccc1)n1cncn1</smiles> is A 1-(biphenyl-4-yloxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol that is the (1S,2S)-diastereomer of bitertanol. It is also related to or classified as 1-(biphenyl-4-yloxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol .
The molecule <smiles>C=1C(=CC=C(C1)O)C(CC(=O)[O-])O</smiles> is major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>Cc1ccccc1</smiles> is the simplest member of the class toluenes consisting of a benzene core which bears a single methyl substituent. It has the role of non-polar solvent. It has the role of cholinergic antagonist. It has the role of neurotoxin. It has the role of fuel additive. It is also related to or classified as volatile organic compound, toluenes, methylbenzene.
The molecule <smiles>O=C(CCCC(O)=O)CC</smiles> is 4-propionyl butyric acid. It is also related to or classified as medium-chain fatty acid .