mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@](C3=CC=C2C[C@H](C1)O)(CC[C@@]4([C@@H](CCCC(C)(C)O)C)[H])[H])C)[H])C</smiles> is A cholestanoid that is 7-dehydrocholesterol carrying an additional hydroxy substituent at position 25. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. Its functional parent is cholesta-5,7-dien-3beta-ol.  It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as C27-steroid, 25-hydroxy steroid, cholestanoid.
The molecule <smiles>C=1C(=CC=C(C1OC)OS([O-])(=O)=O)C=C</smiles> is A phenyl sulfate oxoanion that is the conjugate base of 4-vinylguaiacol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as phenyl sulfate oxoanion .
The molecule <smiles>ClC1=C(Cl)C(OC)=C(O)C(=C1OC)Cl</smiles> is 2,4,5-Trichlor-3,6-dimethoxy-phenol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C(C(CO)OP(=O)([O-])[O-])([O-])=O</smiles> is A phosphoglycerate obtained by deprotonation of the carboxy and phosphate OH groups of 2-phosphoglyceric acid. It has the role of mouse metabolite. It is also related to or classified as phosphoglycerate.
The molecule <smiles>C1CN(CC=C1C2=CC=CC=C2)CCCCC3=CNC4=C3C=C(C=C4)C(=O)O</smiles> is an indolecarboxylic acid that is indole-5-carboxylic acid bearing an additional 4-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)butyl substituent at position 3. Selective, peripherally acting dopamine D2 receptor agonist. Modulates noradrenalin release and sympathetic activation. Displays antihypertensive properties in vivo. It has a role as an antihypertensive agent, a dopamine agonist and a platelet aggregation inhibitor. It is an indolecarboxylic acid, a tetrahydropyridine and a tertiary amino compound. It is a conjugate base of a carmoxirole(1+).
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO)C)CNC</smiles> is 4-chloro-N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=[P-]</smiles> is oxidophosphate(1-). It is also related to or classified as phosphorus oxoanion, monovalent inorganic anion.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3</smiles> is N-[[(3R,9R,10S)-16-[[4-(dimethylamino)-1-oxobutyl]amino]-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-9-yl]methyl]-N-methylbenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)O)[H])(CC[C@@]4([C@H](C)CC/C=C(\CO)/C)[H])[H])C)[H])C</smiles> is A cholestanoid that is desmosterol carrying an additional hydroxy susbstituent at position 26. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is desmosterol.  It is also related to or classified as primary allylic alcohol . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as C27-steroid, 26-hydroxy steroid, cholestanoid.
The molecule <smiles>C=1C(=CC=C(C1OC)OS(O)(=O)=O)C=C</smiles> is an aryl sulfate that is 4-vinylcatechol in which the two phenolic hydrogens are replaced by methyl and sulfo groups. Its functional parent is catechol. It is a conjugate acid of 4-vinylguaiacol sulfate(1-). It is also related to or classified as monomethoxybenzene, styrenes, aryl sulfate.
The molecule <smiles>[H][C@@]12C[C@H](C)[C@](O)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is betamethasone acetate. Its functional parent is betamethasone. It is also related to or classified as tertiary alpha-hydroxy ketone .  It is also related to or classified as 11beta-hydroxy steroid .  It is also related to or classified as acetate ester .   It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as 17alpha-hydroxy steroid, 20-oxo steroid, steroid ester, fluorinated steroid.
The molecule <smiles>O=C1OC([C@]2(C(=C)[C@@]34O[C@]56C(=O)O[C@]([C@@H]3OC(=O)C)(C)C([C@]6([C@]4(C)CC2)C(=O)O[C@H]5C)=C)C=C1)(C)C</smiles> is Dehydroaustin. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>ClC1=C2C(C(O)=C3C(=O)C=4C(O)=CC(=CC4C(C3(C2=O)CC(=O)C)(C)C)O)=C(C5=C(OC)C=C(O)C=C5C)C=C1OC</smiles> is Naphthacemycin C1. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of NADP(+); major species at pH 7.3. It has the role of cofactor. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as hydrogen acceptor . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CC=O)O</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxopropanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-oxopropanoyl-CoA.
The molecule <smiles>[C@]12(N(C(=C(CS1)C[N+]3=CC=CC=C3)C(=O)[O-])C([C@H]2NC(=O)CC=4SC=CC4)=O)[H]</smiles> is A cephalosporin compound having pyridinium-1-ylmethyl and 2-thienylacetamido side-groups. A first-generation semisynthetic derivative of cephalosporin C. It has the role of antibacterial drug. It is also related to or classified as cephalosporin . It is also related to or classified as semisynthetic derivative, beta-lactam antibiotic allergen.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is 1-cyclohexyl-3-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1(\C=C\C=C\C=C/C=C/[C@H](C/C=C\CC)O)C(C/C=C\CCC(O)=O)O1</smiles> is A polyunsaturated fatty acid that is (4Z,9E,11E,13Z,15E,19Z)-docosahexaenoic acid having an epoxy group across positions 7 and 8 as well as a hydroxy substituent at the 17S-position. It is a conjugate acid of (4Z,7E,9E,11E,13Z,15E,17S,19Z)-7,8-epoxy-17-hydroxydocosahexaenoate.  It is also related to or classified as long-chain fatty acid . It is also related to or classified as hydroxy polyunsaturated fatty acid, epoxy fatty acid.
The molecule <smiles>O=C1OC[C@@]2(O)C=C[C@@H]3[C@@]([C@H]2C1)(CCC[C@@]3(C(=O)O)C)C</smiles> is Oidiolactone E. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC(C)[C@@H](C(=O)[O-])NC(=O)[C@H](C[NH3+])NC(=O)[C@H]1[C@@H](O1)C(=O)N</smiles> is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of dapdiamide C; major species at pH 7.3. NB Although the relative configuration of the epoxide moiety has been assigned as trans, it has not yet been established whether the absolute configuration is R,R (as drawn) or S,S. It has a role as a bacterial metabolite. It is a tautomer of a dapdiamide E.
The molecule <smiles>O=C1C2=C(N(C)C3=C1C=CC=C3)C(OC)=C4OCOC4=C2OC</smiles> is Melicopidine. Its functional parent is acridone. It is also related to or classified as acridines.
The molecule <smiles>[S-][Mo]([S-])(=S)=S</smiles> is tetrathiomolybdate(2-). It has the role of copper chelator. It is also related to or classified as molybdenum coordination entity.
The molecule <smiles>CC(=O)CC([O-])=O</smiles> is A 3-oxo monocarboxylic acid anion that is the conjugate base of acetoacetic acid, arising from deprotonation of the carboxy group. It has the role of human metabolite. Its functional parent is butyrate. It is also related to or classified as 3-oxo fatty acid anion .
The molecule <smiles>C1(\C=C\C=C\C=C/C=C/[C@H](C/C=C\CC)O)C(C/C=C\CCC([O-])=O)O1</smiles> is A hydroxy polyunsaturated fatty acid anion that is the conjugate base of (4Z,7E,9E,11E,13Z,15E,17S,19Z)-7,8-epoxy-17-hydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy polyunsaturated fatty acid anion . It is also related to or classified as long-chain fatty acid anion .
The molecule <smiles>CC1=CC(=O)CC(C1(/C=C/C(=C\\C(=O)[O-])/C)O)(C)C</smiles> is a monocarboxylic acid anion obtained by removal of a proton from the carboxy group of any member of the class of abscisic acids. It is a conjugate base of a member of abscisic acids.
The molecule <smiles>[P]=[P-]</smiles> is diphosphide(.1-). It is also related to or classified as diatomic phosphorus, inorganic radical anion.
The molecule <smiles>O=C1C2=C(O)C=C(OC)C(=C2[C@H](O)[C@@H]3[C@H]1CO[C@](C3)(O)C)O</smiles> is 5-hydroxydihydrofusarubin B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O([C@H]1[C@@H](OC(=O)C)C(O[C@@H](OCC2O[C@@H](OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)C(O)C(O)[C@H]2O)C1O)C)[C@@H]6OC([C@H](O)[C@H](O)C6O)C</smiles> is Kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-galactoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C([C@@H](C(=O)[O-])NC(=O)C[NH3+])C(=O)N</smiles> is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Gly-Asn. It is a tautomer of a Gly-Asn.
The molecule <smiles>S(C1=NC=CC=C1C(=O)O)CCC</smiles> is 2-(propylthio)nicotinic acid. It is also related to or classified as pyridines, aromatic carboxylic acid.
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)CC3=CC=NC=C3</smiles> is N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-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>C1[C@@]2([C@]3(CC[C@]4(C)[C@]([C@@H](C[C@]4([C@@]3(CC=C2C[C@H](C1)O)[H])[H])O)(C(=O)C)O)[H])C</smiles> is A pregnane sterol that is pregnenolone substituted by two hydroxy groups at positions 16 and 17 (16alpha,17alpha-stereoisomer).  It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as 16alpha-hydroxy steroid . It is also related to or classified as pregnane sterol, 17alpha-hydroxy steroid, hydroxypregnenolone.
The molecule <smiles>[O-]C1=C(C#N)C(Cl)=C(C#N)C(Cl)=C1Cl</smiles> is A phenolate anion that is the conjugate base of  4-hydroxychlorothalonil, arising from the deprotonation of the hydroxy group. Major microspecies at pH 7.3. It is also related to or classified as phenolate anion.
The molecule <smiles>CCCCCCCCC\C=C\CCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO</smiles> is A cationic sphingoid that is the conjugate acid of 4-hydroxysphing-8-enine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of 4-hydroxy-8-sphingenine. It is also related to or classified as sphingoid base(1+) .
The molecule <smiles>O(C1=CC(CC=2C(=NC(=NC2)N)N)=CC(O)=C1OC)C</smiles> is 3'-Hydroxytrimethoprim. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CCCC(C)C1(C(=O)NC(=NC1=O)[S-])CC.[Na+]</smiles> is an organic sodium salt having thiopental(1-) as the counter-ion. It has a role as an intravenous anaesthetic. It contains a thiopental(1-).
The molecule <smiles>CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1</smiles> is bisoprolol. It has the role of beta-adrenergic antagonist. It has the role of antihypertensive agent. It has the role of anti-arrhythmia drug. It has the role of sympatholytic agent. It is also related to or classified as secondary amine . It is also related to or classified as secondary alcohol .
The molecule <smiles>C[C@@H]1O[C@H](CC[C@@H]1O)O[C@]12C(=O)C[C@](C)(O)C[C@@]1(O)C=CC1=C2C(=O)c2ccc([C@H]3C[C@@H](O)[C@H](O)[C@@H](C)O3)c(O)c2C1=O</smiles> is 100-2.  It is also related to or classified as glycoside . It is also related to or classified as anthraquinone.
The molecule <smiles>O1[C@H]([C@@H](O)[C@@H](O)[C@@H]1O)CO</smiles> is an L-lyxofuranose that has alpha configuration at the anomeric position. It is also related to or classified as L-lyxofuranose .
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> is an amino disaccharide consisting of beta-D-glucopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. Its functional parent is beta-D-glucose. Its functional parent is N-acetyl-beta-D-glucosamine. It is also related to or classified as acetamides, amino disaccharide, glycosylglucose derivative.
The molecule <smiles>N#Cc1cccc(c1)C#N</smiles> is isophthalonitrile. Its functional parent is isophthalic acid. It is also related to or classified as nitrile .
The molecule <smiles>CCCCCCCCCC=CCCCC[C@@H](O)[C@@H](N)CO</smiles> is A sphingenine in which the C=C double bond is located at the 8-position. It is also related to or classified as sphingenine.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[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)CO)O)NC(=O)C)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O</smiles> is alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc with beta configuration at the anomeric carbon of the GlcNAc residue at the reducing end. It has a role as an epitope.
The molecule <smiles>[Fr+]</smiles> is francium(1+). It is also related to or classified as monoatomic monocation . It is also related to or classified as alkali metal cation, francium molecular entity.
The molecule <smiles>C1[C@@]2([C@@]([C@]3(CCC(C=C3[C@@H]1O)=O)C)(CC[C@]4([C@]2(C[C@H]([C@]4(O)C(C)=O)O)[H])C)[H])[H]</smiles> is A 3-oxo-Delta(4) steroid that is progesterone substituted by hydroxy groups at positions 6, 16 and 17 (6beta,16alpha,17alpha-stereoisomer). Its functional parent is progesterone. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as 16alpha-hydroxy steroid .   It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as C21-steroid . It is also related to or classified as 17alpha-hydroxy steroid, 20-oxo steroid.
The molecule <smiles>C1(=C(C(=C(C(=C1Cl)Cl)O)C#N)Cl)C#N</smiles> is A member of the class of trichlorophenols that is isophthalonitrile substituted at positions 2, 4 and 5 by chloro groups and at position 6 by a hydroxy group. The major metabolite of chlorothalonil. It has the role of bacterial xenobiotic metabolite. Its functional parent is isophthalonitrile. It is a conjugate acid of 4-hydroxychlorothalonil(1-).  It is also related to or classified as nitrile . It is also related to or classified as trichlorophenols.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-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]-3-(4-methoxyphenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>S1[C@@]23N(C(=O)[C@]4(SC)CC=5[C@H](N4C2=O)[C@@H](O)C=CC5)[C@@H]6[C@@H](O)C=C[C@H]1[C@]6(O)C3</smiles> is Epicoccin I. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(CCC3=C(O)C2)C4=CC=CC=C4)CO</smiles> is Koaburanin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OCCCC1=CC2=C(C=C1)OC(=C2)C3=CC4=C(C=C3)OCO4</smiles> is a fatty acid ester that is egonol-9(Z),12(Z)linoleate in which the methoxy group at position 7 is replaced by a hydrogen. Isolated from the fruits of Styrax agrestis, it exhibits inhibitory activity against acetylcholinesterase. It has a role as a plant metabolite. It is a member of 1-benzofurans, a member of benzodioxoles and a polyunsaturated fatty ester. It derives from a linoleic acid and an egonol-9(Z),12(Z)linoleate. It derives from a hydride of a 1-benzofuran.
The molecule <smiles>Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1</smiles> is A sulfonamide consisting of pyrimidine with a 4-aminobenzenesulfonamido group at the 2-position. It has the role of antimicrobial agent. It has the role of antiinfective agent. It has the role of xenobiotic. It has the role of coccidiostat. It has the role of antiprotozoal drug. It has the role of EC 2.5.1.15 (dihydropteroate synthase) inhibitor. It has the role of EC 1.1.1.153 [sepiapterin reductase (L-erythro-7,8-dihydrobiopterin forming)] inhibitor. It has the role of environmental contaminant. It has the role of drug allergen. Its functional parent is sulfanilamide. It is a conjugate acid of sulfadiazinate.    It is also related to or classified as sulfonamide . It is also related to or classified as pyrimidines, substituted aniline, sulfonamide antibiotic.
The molecule <smiles>O=C(NCCCC(O)=O)CCCCCCCCCCCCCCC</smiles> is N-Palmitoyl GABA. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>OCC(=O)COS(O)(=O)=O</smiles> is glycerone sulfate. Its functional parent is dihydroxyacetone. It is also related to or classified as primary alpha-hydroxy ketone . It is also related to or classified as carbohydrate sulfate.
The molecule <smiles>S(=O)(=O)(O[C@@H]1[C@H](O)[C@@H](O[C@@H]([C@H]1O)CO)O[C@@H]2[C@@H](O)[C@@H](O[C@H]([C@@H]2NC)C)O[C@@H]3C4=C(C(O)=C(C(=O)N[C@H](C(=O)O)C)C(=C4)C)C=5C(O)=C6C(=O)C=7C=C(OC)C=C(C7C(C6=CC5[C@@H]3O)=O)O)O</smiles> is Pradimicin S. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>C(=O)([C@@H](NC(=O)OCC=1C=CC=CC1)C(C)C)N[C@H](C(=O)N[C@H](C(=O)CF)CC(=O)OC)C</smiles> is A tripeptide consisting of Z-Val-Ala-Asp(OMe) in which the C-terminal OH group has been replaced by a fluoromethyl group. An irreversible pan-caspase inhibitor. It has the role of protease inhibitor. It has the role of apoptosis inhibitor.  It is also related to or classified as organofluorine compound . It is also related to or classified as tripeptide . It is also related to or classified as carbamate ester.
The molecule <smiles>CC(=O)N[C@@H](CCCNC(N)=O)C([O-])=O</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-acetyl-L-citrulline, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-acyl-L-alpha-amino acid anion .
The molecule <smiles>FC(OC(F)(F)F)C(F)(F)Oc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl</smiles> is novaluron.  It is also related to or classified as organofluorine compound . It is also related to or classified as aromatic ether, benzoylurea insecticide, monochlorobenzenes.
The molecule <smiles>O=C1C2=C(OC(=C1)/C=C/C=C/C)O[C@@]3(CC[C@@]4([C@@]5([C@H]3[C@H]2OC5)CCC(C4(C)C)=O)O)C</smiles> is Hebetaeltin C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1=C(C=NC(=C1)Cl)CN/C(/NC)=C\N(=O)=O</smiles> is P-CH-clothianidin. It has the role of neonicotinoid insectide. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCC(C)C1(C(=O)NC(=NC1=O)[S-])CC</smiles> is a thiolate anion resulting from the removal of a proton from one of the nitrogens of thiopental and tautomerisation. It is a conjugate base of a thiopental.
The molecule <smiles>OC(=O)C(\Cl)=C/C(/Cl)=C(/Cl)C(O)=O</smiles> is 2,3,5-trichloro-cis,cis-muconic acid. Its functional parent is cis,cis-muconic acid. It is a conjugate acid of 2,3,5-trichloro-cis,cis-muconate(1-). It is also related to or classified as trichloromuconic acid.
The molecule <smiles>C[C@@H]1O[C@@H](Oc2c(O)cc(O)c3c2oc(-c2ccc(O)c(O)c2)c(O)c3=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A monosaccharide derivative that consists of gossypetin substituted by a 6-deoxy-alpha-L-mannopyranosyl moiety at position 8 via a glycosidic linkage. Its functional parent is gossypetin.  It is also related to or classified as alpha-L-rhamnoside . It is also related to or classified as glycosyloxyflavone . It is also related to or classified as 7-hydroxyflavonol . It is also related to or classified as pentahydroxyflavone, monosaccharide derivative.
The molecule <smiles>[H][C@@]12CCC3CC(O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(O)CC[C@@]21[H]</smiles> is androstane-3,17-diol. It is also related to or classified as 3-hydroxy steroid, 17-hydroxy steroid, androstanoid.
The molecule <smiles>[H][C@]1(C[C@@H]2CC[N@H+]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12</smiles> is the monoprotonated form of quinine, the predominant species at pH7.3. It has the role of antimalarial. It has the role of muscle relaxant. It is a conjugate acid of quinine. It is also related to or classified as organic cation, cinchona alkaloid.
The molecule <smiles>[H]OO[H]</smiles> is an inorganic peroxide consisting of two hydroxy groups joined by a covalent oxygen-oxygen single bond. It has the role of bleaching agent. It has the role of emetic. It has the role of cofactor. It has the role of antimicrobial agent. It has the role of disinfectant. It has the role of genotoxin. It has the role of neurotoxin. It has the role of biomarker. It has the role of oxidising agent. It has the role of explosive. It has the role of GABA antagonist. It has the role of apoptosis inducer. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human xenobiotic metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of hydrogenperoxide(1-). It is also related to or classified as inorganic peroxide, reactive oxygen species.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3</smiles> is N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>S1[C@@]23N(C(=O)[C@]4(SC)C[C@@H]5[C@H](N4C2=O)[C@@H](O)CCC5=O)[C@H]6[C@@H](C3)C([C@@H]1C[C@@H]6O)=O</smiles> is Epicoccin O. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>OCC=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1</smiles> is 4-hydroxycinnamyl alcohol 4-beta-D-glucoside. Its functional parent is 4-hydroxycinnamyl alcohol. It is also related to or classified as cinnamyl alcohol beta-D-glucoside.
The molecule <smiles>CC(C)[C@]1(C(=O)NC(=N1)C2=C(C=C(C=N2)COC)C(=O)[O-])C</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (S)-imazamox. It is a conjugate base of a (S)-imazamox. It is an enantiomer of a (R)-imazamox(1-).