mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO</smiles> is the amino disaccharide beta-D-ManpNAc-(1->4)-beta-D-Glcp phosphorylated at O-4 of the mannosyl residue. It is also related to or classified as amino disaccharide, disaccharide phosphate.
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](O[C@H]([C@@H]2O)O[C@H]3[C@@H]([C@H](OC([C@@H]3O)O)CO)O)CO)O)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O</smiles> is an amino tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and glucose in a linear sequence, all joined by beta-(1->3)-linkages. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>O1C(C(O)(COC)C)CC2=C1C=C(O)C3=C2N(C=4C(C3=O)=CC=CC4)C</smiles> is Gravacridonediol methyl ether. Its functional parent is acridone. It is also related to or classified as acridines.
The molecule <smiles>COc1ccc(cc1O)-c1coc2cc(O)ccc2c1=O</smiles> is A member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone which is substituted by an additional hydroxy group at the 3' position and a methoxy group at the 4' position. It has the role of antioxidant. It has the role of metabolite. Its functional parent is isoflavone. It is a conjugate acid of calycosin(1-). It is also related to or classified as 4'-methoxyisoflavones . It is also related to or classified as 7-hydroxyisoflavones .
The molecule <smiles>CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O</smiles> is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2S,4S,6S,8S)-2,4,6,8-tetramethyltetracosanoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
The molecule <smiles>OC1=C(CC=C(C)C)C(O)=CC(OC)=C1</smiles> is 5-methoxy-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)O)O</smiles> is an amino disaccharide consisting of N-acetyl-beta-D-galactosamine having a 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl residue attached at the 3-position. It is an amino disaccharide and a monocarboxylic acid. It is a conjugate acid of a beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc(1-).
The molecule <smiles>CCCCCCCCCCCCCC[C@@H](O)C(O)=O</smiles> is the R-enantiomer of 2-hydroxypalmitic acid. It is a conjugate acid of (R)-2-hydroxyhexadecanoate. It is also related to or classified as 2-hydroxyhexadecanoic acid .
The molecule <smiles>C([C@@H](C(=O)[O-])[NH3+])ONC(=O)N</smiles> is an L-alpha-amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of O-ureido-L-serine. It is a tautomer of an O-ureido-L-serine.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCC/C=C/C(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-10-hydroxydec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from an (E)-10-hydroxydec-2-enoic acid. It is a conjugate acid of an oscr#15(1-).
The molecule <smiles>CCCCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCC)O</smiles> is a ceramide that is the N-stearoyl (octadecanoyl) derivative of eicosasphinganine. It is a C20 dihydroceramide and a N-stearoyl-sphingoid base.
The molecule <smiles>C1=CC2=C(C(=C1)OCC(COC3=CC=CC4=C3C(=O)C=C(O4)C(=O)O)O)C(=O)C=C(O2)C(=O)O</smiles> is a dicarboxylic acid that is the bis-chromone derivative of glycerol. It is effective as a mast cell stabilizer. It has a role as a calcium channel blocker and an anti-asthmatic drug. It is a dicarboxylic acid and a member of chromones. It is a conjugate acid of a cromoglycate(1-).
The molecule <smiles>[O-]S(=O)S(=O)[O-].[Na+].[Na+]</smiles> is an inorganic sodium salt that is the disodium salt of dithionous acid. It has a role as a reducing agent and a bleaching agent. It contains a dithionite(2-).
The molecule <smiles>OC(=O)\C=C/C(O)=O.[H][C@]12CC3=C(C=CC=C3)[C@](C)(N1)C1=C2C=CC=C1</smiles> is A maleate salt obtained by reaction of dizocilpine with one equivalent of maleic acid. It has the role of anticonvulsant. It has the role of anaesthetic. It has the role of nicotinic antagonist. It has the role of NMDA receptor antagonist. It has the role of neuroprotective agent. It is also related to or classified as maleate salt, tetracyclic antidepressant.
The molecule <smiles>CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O</smiles> is a adenosine 5'-phosphate that is the 2'-O-methyl derivative of adenosine 5'-monophosphate. It is an adenosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
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)S(=O)(=O)C3=CC=CC=C3</smiles> is N-[(3R,9S,10S)-9-[[benzenesulfonyl(methyl)amino]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]-4-(dimethylamino)butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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</smiles> is A hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxypalmitic acid. Its functional parent is 2-hydroxyhexadecanoic acid. It is a conjugate acid of 2-hydroxypalmitoyl-CoA(4-). It is also related to or classified as long-chain fatty acyl-CoA .  It is also related to or classified as 11,12-saturated fatty acyl-CoA . It is also related to or classified as hydroxy fatty acyl-CoA.
The molecule <smiles>CC1=NOC(=C1)CCCCCOC2=C(C=C(C=C2)C3=NCCO3)Cl</smiles> is an isoxazole compound having a metyl substituent at the 3-position and a 5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl substituent at the 5-position. It has a role as an antiviral agent. It is a member of isoxazoles and a member of monochlorobenzenes.
The molecule <smiles>N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O</smiles> is A deoxygalactose derivative that is beta-D-galactose in which the hydroxy group at position 2 has been replaced by an amino group. It has the role of Escherichia coli metabolite. Its functional parent is beta-D-galactose. It is also related to or classified as amino sugar, deoxygalactose derivative.
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)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxoisohexanoyl-CoA; major species at pH 7.3. It is also related to or classified as (omega-1)-methyl-3-oxo-fatty acyl-CoA(4-) . It is also related to or classified as 3-oxo-fatty acyl-CoA(4-) .
The molecule <smiles>O([C@H]1[C@H](O)C(O)[C@@H](OC1CO)OC=2C=C3OC(C4=CC=C(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)C=C4)=CC(=O)C3=C(O)C2)[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO</smiles> is Apigenin 7-cellobioside-4'-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=CC=C4)C</smiles> is Galangin 3-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC/C=C\\C/C=C\\CCCOS(=O)(=O)O</smiles> is a sulfuric ester obtained by the formal condensation of (4Z,7Z)-deca-4,7-dien-1-ol with sulfuric acid. It has a role as a kairomone and a Daphnia pulex metabolite. It is an organic sulfate and a sulfuric ester. It is a conjugate acid of a (4Z,7Z)-deca-4,7-dien-1-yl sulfate.
The molecule <smiles>O1C(O)(CC(=O)C2=C1C=C3C(C(OC)=C(C=4C5=C(C(O)=C6C4OC(=CC6=O)C)C(OC)=CC(OC)=C5)C(OC)=C3)=C2O)C</smiles> is Aurasperone E. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>OC(=O)CP(O)(O)=O</smiles> is A member of the class of phosphonic acids that is phosphonic acid in which the hydrogen attached to the phosphorous is replaced by a carboxymethyl group. It has the role of EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor. It has the role of antiviral agent. Its functional parent is acetic acid. Its functional parent is phosphonic acid. It is a conjugate acid of hydrogen phosphonatoacetate(2-). It is also related to or classified as monocarboxylic acid, phosphonic acids.
The molecule <smiles>C1COCCC1C(=O)N2CC3(C2)[C@@H]([C@H](N3CC4=CC=CC=C4F)CO)C5=CC=CC=C5</smiles> is [(2S,3R)-1-[(2-fluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-(4-oxanyl)methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC1=C(C(CCC1=O)(C)CO)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C</smiles> is a retinoid that consists of all-trans-retinoic acid carrying an oxo substituent at position 4 and a hydroxy substituent at position 16. It is a retinoid, an enone, a hydroxy monocarboxylic acid and an oxo monocarboxylic acid. It derives from an all-trans-retinoic acid. It is a conjugate acid of an all-trans-4-oxo-16-hydroxyretinoate.
The molecule <smiles>[NH3+]C(Cc1c[nH]c[nH+]1)C(O)=O</smiles> is histidinium(2+). It is a conjugate acid of histidinium(1+). It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>C1=CC=C(C(=C1)CC(=O)O)N=C2C(=CC(=O)C=C2Cl)Cl</smiles> is a quinone imine that is a metabolite of diclofenac arising from 4'-hydroxylation followed by oxidation. It has a role as a metabolite. It is a quinone imine and an organochlorine compound. It derives from a diclofenac.
The molecule <smiles>S(OC1=C(OC)C=C(C2OC=3C(C(=O)C2O)=C(O)C=C(O)C3)C=C1)(O)(=O)=O</smiles> is [2-methoxy-4-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>OC(=O)Cc1cc(=O)[nH]c(=O)[nH]1</smiles> is A monocarboxylic acid comprising uracil having a carboxymethyl substituent at the 6-position. Its functional parent is acetic acid. Its functional parent is uracil. It is also related to or classified as monocarboxylic acid.
The molecule <smiles>C[C@H]1[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\c2csc([NH3+])n2)C(=O)N1S([O-])(=O)=O</smiles> is A synthetic monocyclic beta-lactam antibiotic (monobactam), used primarily to treat infections caused by Gram-negative bacteria. It inhibits mucopeptide synthesis in the bacterial cell wall, thereby blocking peptidoglycan crosslinking. It has the role of antibacterial drug. It has the role of EC 2.4.1.129 (peptidoglycan glycosyltransferase) inhibitor. It has the role of drug allergen. It is also related to or classified as monobactam, beta-lactam antibiotic allergen.
The molecule <smiles>CN\\1C2=CC=CC=C2O/C1=C/C3=CC=[N+](C=C3)CCC[N+](C)(C)CCC[N+](C)(C)CCC[N+]4=CC=C(C=C4)/C=C\\5/N(C6=CC=CC=C6O5)C</smiles> is the tetracation of PoPo-1 dye. It has a role as a fluorochrome. It is a cyanine dye, a quaternary ammonium ion, a benzoxazolium ion and a pyridinium ion.
The molecule <smiles>O[C@@]1([C@@H]([C@H](C=2C(C1)=CC(OC)=C(O)C2)C3=CC(OC)=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C=C3)CO)CO</smiles> is beta-D-Glucopyranoside, 2-methoxy-4-[(1S,2S,3S)-1,2,3,4-tetrahydro-3,7-dihydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1-naphthalenyl]phenyl. It is also related to or classified as glycoside . It is also related to or classified as lignan .
The molecule <smiles>O([C@H]([C@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@@H](CCCC)C)C[C@H](C[C@H](O)CCCC[C@@H](O)C[C@H](O)CN)C)C(=O)C[C@@H](CC(O)=O)C(O)=O</smiles> is Fumonisin C1. Its functional parent is pentacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>Clc1ccc(cc1)-c1ccccc1Cl</smiles> is A dichlorobiphenyl that is chlorobenzene in which the hydrogen at position 2 has been replaced by a 4-chlorophenyl group. It is also related to or classified as dichlorobiphenyl, monochlorobenzenes.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O)CO)O)CO)CO)O)O</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and beta-D-galactopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->3)-beta-D-Galp and a beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)([O-])[O-])O</smiles> is a 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of 2'-deoxycytidine 5'-monophosphate (dCMP); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 2'-deoxynucleoside 5'-monophosphate(2-) and a pyrimidine 2'-deoxyribonucleoside 5'-phosphate(2-). It is a conjugate base of a 2'-deoxycytosine 5'-monophosphate.
The molecule <smiles>C1CCN2[C@@H](CN(C1)C(=O)NC3=CC(=CC=C3)F)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> is (8R,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-N-(3-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>[H][C@@]12CC[C@](O)([C@H](O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is A glucocorticoid that is prednisone in which the oxo group at position 20 is replaced by a hydroxy group. It is a metabolite of prednisone found in human urine. It has the role of human urinary metabolite. Its functional parent is prednisone.     It is also related to or classified as 11-oxo steroid . It is also related to or classified as C21-steroid . It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as glucocorticoid, 17alpha-hydroxy steroid, 21-hydroxy steroid, 20-hydroxy steroid.
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[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)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)C)O)O)O)NC(=O)C)O)CO)O)O)NC(=O)C)CO)O)O)O)O)O</smiles> is an amino oligosaccharide that is an undecasaccharide in which two tetrasaccharide branches, each formed from fucose, galactose, N-acetylglucosamine and mannose residues linked alpha(1->2), beta(1->3) and beta(1->2) respectively, are linked alpha(1->3) and alpha(1->6) to the mannose residue of a trisaccharide chain consisting of mannose and two N-acetylglucosamine residues all linked beta(1->4) with a beta-configuration of the anomeric carbon of the N-acetylglucosamine residue at the reducing end. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino oligosaccharide.
The molecule <smiles>[C@@H]1(N2C(NC(C=C2)=O)=O)O[C@H]3[C@H]([C@H]1OP([O-])(OC[C@H]4O[C@@H](N5C=CC(NC5=O)=O)[C@@H]([C@@H]4OP([O-])(=O)OC3)O)=O)O</smiles> is A cyclic pyrimidine dinucleotide that consists of two UMP units cyclised via a 2',5'- and a 3',5'-linkage. Major species at pH 7.3. It is also related to or classified as cyclic pyrimidine dinucleotide, organophosphate oxoanion.
The molecule <smiles>C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3C[C@H]4CC(O[C@H]4O3)O)CC[C@@H]([C@]25CO5)OC(=O)C(C)C)COC(=O)C)OC(=O)C</smiles> is a diterpenoid isolated from Ajuga bracteosa and has been shown to exhibit antifeedant activity. It has a role as an antifeedant and a plant metabolite. It is a furofuran, an acetate ester, a diterpenoid, a cyclic acetal and a spiro-epoxide.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A N-acylsphingosine in which the ceramide N-acyl group is specified as hexadecanoyl (palmitoyl). It has the role of Mycoplasma genitalium metabolite. It has the role of human blood serum metabolite. Its functional parent is hexadecanoic acid. It is also related to or classified as Cer(d34:1) . It is also related to or classified as N-palmitoyl-sphingoid base . It is also related to or classified as N-acylsphingosine .
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C(OC)=C3C(OC(=CC3=O)C4=CC=C(OC)C=C4)=C2)CO</smiles> is 4',5,6-Trimethylscutellarein 7-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CN1CCN(CC1)C2CC(C2)C3=NC(=C4N3C=CN=C4N)C5=CC6=C(C=C5)C=CC(=N6)C7=CC=CC=C7</smiles> is a member of the class of imidazopyrazines that is imidazo[1,5-a]pyrazin-8-amine carrying additional 2-phenylquinolin-7-yl and 3-(4-methylpiperazin-1-yl)cyclobutyl groups at positions 1 and 3 respectively. It is an inhibitor of insulin growth factor 1 receptor (IGF-1 receptor, IGFR1R) tyrosine kinase. It has a role as an insulin-like growth factor receptor 1 antagonist and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is an imidazopyrazine, a member of quinolines, a N-alkylpiperazine, an aromatic amine and a primary amino compound.
The molecule <smiles>OC(C(O)CCCCCCC)CCCCCCCCC(O)=O</smiles> is 10,11-dihydroxy stearic acid. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>C(C[C@H](C(=O)[O-])[NH3+])C[NH3+]</smiles> is the conjugate acid of D-ornithine having an anionic carboxy group and both amino groups protonated; major species at pH 7.3. It has a role as a human metabolite. It is an ammonium ion derivative and an amino-acid cation. It is a conjugate acid of a D-ornithine.
The molecule <smiles>COC(=O)C1=C(CNC2=C(F)C=C(Cl)C(SCC(F)(F)F)=C2)C=CC=C1</smiles> is an aryl sulfide that is benzene substituted by {[2-(methoxycarbonyl)phenyl]methyl}amino, fluoro, chloro, and (2,2,2-trifluoroethyl)sulfanediyl groups at positions 1, 2, 4 and 5, respectively. It is an acaricide discovered by Shandong Kangqiao Bio-technology Co. Ltd that is highly effective against citrus rust mites, red spider mites, and two-spotted spider mites and has excellent leaf penetration properties. It has the role of acaricide.     It is also related to or classified as monofluorobenzenes . It is also related to or classified as organofluorine compound . It is also related to or classified as aryl sulfide, benzoate ester, substituted aniline, monochlorobenzenes.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC([C@@H](CC)C)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A 2-methylbutanoyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of (R)-2-methylbutanoyl-CoA; major species at pH 7.3. It is also related to or classified as 2-methylbutanoyl-CoA(4-) .
The molecule <smiles>CCCCCCCCCCCCCCC(=O)C(=O)O</smiles> is a oxo fatty acid that is the 2-oxo derivative of palmitic (hexadecanoic) acid. It is an oxo fatty acid, a long-chain fatty acid and a straight-chain fatty acid. It derives from a hexadecanoic acid.
The molecule <smiles>O(C12C3C4N(CC5(C(C4(C6C1C(OC(=O)C7=CC=CC=C7)C(O)(C6)C(OC)C2O)C(OC)CC5)C3OC)COC)C)C(=O)C</smiles> is [8-acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate. Its functional parent is aconitane. It is also related to or classified as diterpene alkaloid.
The molecule <smiles>[O-][Cr](=O)(=O)[O-].[K+].[K+]</smiles> is a potassium salt consisting of potassium and chromate ions in a 2:1 ratio. It has a role as a carcinogenic agent and an oxidising agent. It contains a chromate(2-).
The molecule <smiles>C[Si](C)(C)C[C@@H](C(=O)O)N</smiles> is an L-alanine derivative that is L-alanine in which one of the hydrogens of the methyl group is substituted by a trimethylsilyl group. It is a L-alanine derivative and an organosilicon compound.
The molecule <smiles>[H][C@@]12CCC(=C)[C@@H](CC\C(C)=C\COP(O)(=O)OP(O)(O)=O)[C@@]1(C)CCCC2(C)C</smiles> is the 5alpha,9beta,10alpha-diastereomer of copalyl diphosphate. It is a conjugate acid of 5alpha,9beta,10alpha-labda-8(20),13-dien-15-yl diphosphate(3-). It is also related to or classified as copalyl diphosphate .
The molecule <smiles>C1=2NC(C=C3N=C(C=C4NC(=CC5=NC(=C1)C(=C5C)CCC(=O)[O-])C(=C4C)CCC(=O)[O-])C(=C3C)CCC(=O)[O-])=C(C2C)CCC(=O)[O-]</smiles> is A cyclic tetrapyrrole anion obtained by deprotonation of the four carboxy groups of coproporphyrin I; major species at pH 7.3. It is also related to or classified as cyclic tetrapyrrole anion.
The molecule <smiles>C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)[C@H]([C@@]4([C@@H](C=C[C@H]5[C@H]4[C@@](C2=O)(OC5(C)C)C)OC(=O)C)COC(=O)C)OC(=O)C)O</smiles> is a tetracyclic diterpenoid isolated from the whole plant of Euphorbia decipiens and exhibits inhibitory activity against prolyl endopeptidase (EC 3.4.21.26). It has a role as a metabolite and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is an acetate ester, a benzoate ester, a tetracyclic diterpenoid, a cyclic ether, a cyclic ketone and a tertiary alpha-hydroxy ketone.
The molecule <smiles>[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)n4c[n+](c5cc(O)ccc45)[Co-4]456N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O</smiles> is the anion of 5-hydroxybenzimidazolylcob(I)amide, formed by loss of a proton from the phosphate OH group. It is the major species at pH 7.3. It has the role of cofactor. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C(C(COP(=O)([O-])OCC(CO)O)O)O</smiles> is an organophosphate oxoanion that is the conjugate base of glycerophosphoglycerol; major species at pH 7.3. It is a conjugate base of a glycerophosphoglycerol.
The molecule <smiles>O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)COC(=O)C)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)O)O)O)NC(C)=O)O)N)C(O)=O)O[C@@H]5[C@H](O)[C@H](O[C@@]([C@H]5O)([C@@H](OP(=O)(OCCN)O)CO[C@H]6O[C@@]([C@H]([C@@H]([C@@H]6O)O)O)([C@@H](O)CO)[H])[H])O[C@@H]7[C@H](O)[C@H](O[C@@]([C@H]7O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)([C@@H](O)CO)[H])O[C@@H]9[C@@H](C[C@@](O[C@@]9([C@H](O)CO[C@@H]%10[C@@H]([C@H]([C@H](CO%10)N)O)O)[H])(C(O)=O)O)O[C@@]%11(C[C@H]([C@H]([C@](O%11)([C@H](O)CO)[H])O)O)C(O)=O)O[C@H]%12O[C@@]([C@H]([C@@H]([C@@H]%12O[C@H]%13O[C@@]([C@H]([C@@H]([C@@H]%13O)O)O)([C@@H](O)CO)[H])O)O)([C@H](O)CO)[H]</smiles> is an oligosaccharide derivative that is a tridecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 103 lipopolysaccharide (LPS) core region. It is also related to or classified as oligosaccharide derivative.
The molecule <smiles>O=C1OC(=C(C)C2=C1C[C@@H]3[C@@]4([C@](O)(C(C(=O)CC4)(C)C)C[C@H]([C@]3(O2)C)O)C)C</smiles> is Ochraceopone E. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(F)cccc1Cl)C(O)=O</smiles> is A penicillin compound having a 6beta-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamido] side-chain. It has the role of antibacterial drug. It is a conjugate acid of flucloxacillin(1-).  It is also related to or classified as penicillin . It is also related to or classified as penicillin allergen.