mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCC(=O)C1=CC=CC=C1</smiles> is an aromatic ketone in which the two substituents on the carbonyl C atom are phenyl and ethyl. It has a role as a fragrance.
The molecule <smiles>CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)/C=C/3\\NC(=O)C(=C3C=C)C)C)CCC(=O)O)/C=C/4\\NC(=O)C(=C4C=C)C</smiles> is a biladiene that is a linear tetrapyrrole and a regioisomer of bilirubin IXalpha, in which the dipyrroles are of endovinyl type only. It is a member of biladienes and a dicarboxylic acid.
The molecule <smiles>[O-]C(CCC[C@@H](/C=C/C=C\CCCCCCCCC)O)=O</smiles> is (5S)-HODE(1-). It is also related to or classified as octadecanoid anion, hydroxy fatty acid anion.
The molecule <smiles>[C@H]1([C@H](C([C@H]([C@@H](C1O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O</smiles> is a myo-inositol bis(diphosphate) trisphosphate having the three phospho groups located at positions 4, 5 and 6 and the two diphospho groups at positions 1 and 3. It derives from a myo-inositol.
The molecule <smiles>CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(O)=O</smiles> is A dipeptide formed from two L-leucine residues. It has the role of Mycoplasma genitalium metabolite. It has the role of human metabolite. Its functional parent is L-leucine. It is also related to or classified as dipeptide .
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(=O)C4)C)C</smiles> is a 3-oxo Delta(5)-steroid that is cholesterol in which the alcoholic hydroxy group has been oxidised to the corresponding ketone. It has a role as a metabolite. It is a 3-oxo-Delta(5)-steroid and a cholestanoid.
The molecule <smiles>CC(C)C1=C[C@]23CC[C@@H]4[C@@](C2=CC1=O)(CCCC4(C)C)C(=O)O3</smiles> is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a diterpene lactone, an abietane diterpenoid and a cyclic terpene ketone.
The molecule <smiles>[H]C(NC(C(=O)[O-])CCC(=O)[O-])=[NH+]C</smiles> is N-(N-methyl)formimidoyl-L-glutamate(1-). It is also related to or classified as alpha-amino-acid anion, dicarboxylic acid anion.
The molecule <smiles>CS(=O)(=O)NC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-]</smiles> is an N-sulfonylcarboxamide that is N-(methylsulfonyl)benzamide in which the phenyl ring is substituted by a nitro group at position 2 and a 2-chloro-4-(trifluoromethyl)phenoxy group at position 5. A protoporphyrinogen oxidase inhibitor, it was specially developed for use (generally as the corresponding sodium salt, fomesafen-sodium) for post-emergence control of broad-leaf weeds in soya. It has a role as a herbicide, an agrochemical and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is an aromatic ether, a N-sulfonylcarboxamide, a C-nitro compound, an organofluorine compound, a member of monochlorobenzenes and a member of phenols. It is a conjugate acid of a fomesafen(1-).
The molecule <smiles>CC(CC1=CC2=CC(=O)C(C(=O)C2=CO1)(C)OC(=O)C)O</smiles> is an azaphilone that is 6H-2-benzopyran-6,8(7H)-dione carrying a 2-hydroxypropyl sunstyituent at position 3 as well as methyl and acetoxy substituents at position 7. It has a role as an Aspergillus metabolite. It is an azaphilone, a beta-diketone, a 2-benzopyran, a cyclic ketone, a polyketide, a secondary alcohol and an acetate ester.
The molecule <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)COP(O)(O)=O</smiles> is A phosphosphingolipid that is phytosphingosine bearing a phospho group at position 1. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is phytosphingosine. It is a conjugate acid of phytosphingosine 1-phosphate(1-). It is also related to or classified as sphingoid 1-phosphate .
The molecule <smiles>CCCCCCCCCCCCCCC\C=C/CCCCCC</smiles> is A 7-tricosene in which the double bond at position 7 has cis-configuration. It has the role of pheromone. It has the role of animal metabolite. It is also related to or classified as 7-tricosene .
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC(=CC=C4)F</smiles> is N-[(5S,6R,9S)-8-[(3-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC(=O)N1C[C@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC(C)C</smiles> is (6R,7S,8S)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-4-(1-oxopropyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](O[C@@H]([C@H]2O)CO)OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CCC=C(C)C)NC(=O)C)O)O)O[C@H]3[C@@H]([C@H]([C@@H](O3)[C@@H](CO)O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol; major species at pH 7.3. It is a conjugate base of a beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a galactosylceramide sulfate in which the sulfo group is located at position 3 and the ceramide N-acyl group is specified as docosanoyl. It is a N-acyl-beta-D-galactosylsphingosine and a galactosylceramide sulfate. It is a conjugate acid of a 1-(3-O-sulfo-beta-D-galactosyl)-N-docosanoylsphingosine(1-).
The molecule <smiles>C1=CC=C(C=C1)CC(=O)C(=O)O</smiles> is a 2-oxo monocarboxylic acid that is 3-phenylpropanoic acid substituted by an oxo group at position 2. It is an intermediate metabolite in the phenylalanine pathway. It has a role as a fundamental metabolite, a chromogenic compound and an EC 6.4.1.1 (pyruvate carboxylase) inhibitor. It derives from a pyruvic acid. It is a conjugate acid of a keto-phenylpyruvate. It is a tautomer of an enol-phenylpyruvic acid.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3S,9R,10R)-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]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@@H]3[C@](O3)(CC[C@H]4[C@H](C4(C)C)/C=C(/C2=O)\\C)C)OC(=O)C5=CC=CC=C5</smiles> is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It has a role as a vasodilator agent. It is a benzoate ester, an epoxide, a lathyrane diterpenoid and an acetate ester.
The molecule <smiles>CCC/C=C\\C=O</smiles> is a 2-hexenal in which the olefinic double bond has Z configuration. It has a role as a plant metabolite.
The molecule <smiles>CCCCCCC\C=C\CCCCCCCCC(O)=O</smiles> is an octadecenoic acid with a trans-double bond at position C-10. It has the role of plant metabolite. It is a conjugate acid of (10E)-octadecenoate. It is also related to or classified as octadecenoic acid.
The molecule <smiles>O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C([O-])=O</smiles> is A cyclohexenecarboxylate that is the conjugate base of shikimic acid. It has the role of Saccharomyces cerevisiae metabolite. It has the role of plant metabolite. It has the role of Escherichia coli metabolite. It is also related to or classified as hydroxy monocarboxylic acid anion, cyclohexenecarboxylate.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC([C@@H](CO)O)[C@H](CO)O)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)O)O)O</smiles> is a glycoside formed by successive (1->3) linkage of galactose, glucose, rhamnose and ribitol moieties. It has a role as a hapten. It is a glycoside and a tetrasaccharide. It derives from a ribitol.
The molecule <smiles>CSCC[C@@H](C(=O)[O-])NC(=O)[O-]</smiles> is an N-acyl-L-alpha-amino acid anion derived from N-carboxy-L-methionine(2-) by removal of a proton from each of the carboxy groups. Major species at pH 7.3. It is a dicarboxylic acid dianion and a N-acyl-L-alpha-amino acid anion. It is a conjugate base of a N-carboxy-L-methionine.
The molecule <smiles>C1(=CC(=C(C2=C1C(=CC(O2)=O)OC)C3=C(C=C(C4=C3OC(C=C4OC)=O)C)[O-])O)C</smiles> is A phenolate anion resulting from the deprotonation of the 7-hydroxy group orlandin. It is the major microspecies at pH 7.3. It is also related to or classified as phenolate anion.
The molecule <smiles>COC1=CC=CC(=C1)C/C(=N/OS(=O)(=O)[O-])/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is an aralkylglucosinolate that is glucotropeolin in which the phenyl group is substituted at position 3 by a methoxy group. It derives from a glucotropeolin. It is a conjugate base of a glucolimnanthin.
The molecule <smiles>CCCCCCC(O)CCCCCCCCC(O)=O</smiles> is A hydroxypalmitic acid that is palmitic (hexadecanoic) acid carrying a single hydroxy substituent at position 10. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is a conjugate acid of 10-hydroxypalmitate. It is also related to or classified as hydroxypalmitic acid.
The molecule <smiles>C1(=CC(=CC2=C1C(=CC(O2)=O)O)O)C</smiles> is A hydroxycoumarin that is 2H-chromen-2-one substituted by a hydroxy group at positions 4 and 7, and a methyl group at position 5. It has the role of plant metabolite. It has the role of Aspergillus metabolite. It is a conjugate acid of 4,7-dihydroxy-5-methylcoumarin(1-). It is also related to or classified as hydroxycoumarin.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC4=C(C=C3)OCCO4)[C@@H](C)CO</smiles> is (8S,9S)-9-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1Cl)C(O)=O</smiles> is A semisynthetic penicillin antibiotic carrying a 3-(2-chlorophenyl)-5-methylisoxazole-4-carboxamido group at position 6. It has the role of antibacterial agent. It has the role of antibacterial drug. Its functional parent is oxacillin. It is a conjugate acid of cloxacillin(1-).   It is also related to or classified as penicillin . It is also related to or classified as semisynthetic derivative, penicillin allergen.
The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=NC=NC(=C4N=C3NCCCCCCN)N)O)OP(=O)(O1)O</smiles> is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP in which the hydrogen at position 2 on the purine fragment is replaced by a 6-aminohexylamino group. It is a 3',5'-cyclic purine nucleotide, an adenyl ribonucleotide, a primary amino compound and a secondary amino compound. It derives from a 3',5'-cyclic AMP.
The molecule <smiles>C/C(=C\\CC[C@]1([C@@H](O1)C(=O)OC)C)/CC[C@@H]2C(O2)(C)C</smiles> is a juvenile hormone that is methyl farnesoate in which the 2,3 and 10,11-double bonds have been epoxidised. Found in the stink bug, Plautia stali. It has a role as an animal metabolite. It is a juvenile hormone, a fatty acid methyl ester and an epoxide. It derives from a methyl farnesoate.
The molecule <smiles>C1=CC=C(C=C1)COC(=O)/C=C/C2=CC=CC=C2</smiles> is the cinnamate ester derived from cinnamic acid and benzyl alcohol. Occuring in Balsam of Peru and Tolu balsam, in Sumatra and Penang benzoin, and as the main constituent of copaiba balsam, it is used in heavy oriental perfumes, as a fixative and as a flavouring agent. It has a role as a flavouring agent, a fragrance, a fixative, an antigen and an epitope.
The molecule <smiles>CN1C2=C(C=CC(=C2)[N+](=O)[O-])C(=O)OC1=O</smiles> is a 3,1-benzoxazin-1,4-dione having an N-methyl substituent and a nitro group at the 7-position. It is a benzoxazine and a C-nitro compound.
The molecule <smiles>[O-]C(CCCC(/C=C/C=C\CCCCCCCCC)=O)=O</smiles> is 5-oxo-ODE(1-). It is also related to or classified as octadecanoid anion, oxo fatty acid anion.
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CCC2=C3CCC4[C@@]([C@H]3CC[C@]12C)(CC[C@@H](C4(C)C)O)C</smiles> is a 3beta-hydroxy-4,4-dimethylsteroid that is that is cholestan-3beta-ol in which the hydrogens at position 4 have been replaced by methyl groups and a double bond has been introduced between positions 8 and 14.
The molecule <smiles>COC1=C(C(=C2C(=C1)C=CC(=O)O2)O)O</smiles> is a hydroxycoumarin that is 6-methoxycoumarin in which the hydrogens at positions 7 and 8 have been replaced by hydroxy groups. It has a role as an Arabidopsis thaliana metabolite, an antimicrobial agent, an apoptosis inhibitor, an apoptosis inducer, an antioxidant, an anti-inflammatory agent, a hepatoprotective agent, an antibacterial agent and a hypoglycemic agent. It is a hydroxycoumarin and an aromatic ether.
The molecule <smiles>C1[C@@H]2[C@@H]([C@H](N2C(=O)CN1C(=O)C3=CC=CC=C3F)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5</smiles> is (6S,7S,8S)-4-[(2-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-(2-phenylethynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3CC3</smiles> is 1-[(3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]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-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)CO)O)O)O)O</smiles> is an alpha-D-Glcp-(1->3)-[alpha-D-Glcp-(1->4)]-D-Glcp in which the carbon bearing the anomeric hydroxy group has alpha- configuration. It derives from an alpha-maltose.
The molecule <smiles>N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O</smiles> is A dipeptide formed from two L-phenylalanine residues. It has the role of Mycoplasma genitalium metabolite. It has the role of human blood serum metabolite. Its functional parent is L-phenylalanine. It is also related to or classified as dipeptide .
The molecule <smiles>C(C=O)[C@@H]([C@@H](CO)O)O</smiles> is a deoxypentose that is D-ribose in which the hydroxy group at position C-2 is replaced by hydrogen. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a D-ribose.
The molecule <smiles>CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A methyl mannoside having alpha-configuration at the anomeric centre.  It is also related to or classified as alpha-D-mannoside . It is also related to or classified as methyl mannoside.
The molecule <smiles>C[N@+]12CCCC[C@@H]1CCC(=C(C3=CC=CS3)C4=CC=CS4)C2.[Br-]</smiles> is a organic bromide salt of tiquizium. It is an antispasmodic drug used for the treatment of convulsion and hypermobility in gastritis, gastric ulcer, duodenal ulcer, enteritis, irritable bowel syndrome, gallbladder disease, biliary tract disease and urolithiasis. It has a role as a muscarinic antagonist, an antispasmodic drug and an anti-ulcer drug. It is an organic bromide salt and a quaternary ammonium salt. It contains a tiquizium.
The molecule <smiles>O[C@@H]1CC(=C[C@@H](OP([O-])([O-])=O)[C@H]1O)C([O-])=O</smiles> is trianion of 3-phosphoshikimic acid arising from deprotonation of the phosphate and carboxy groups; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is shikimate. It is also related to or classified as hydroxy monocarboxylic acid anion, organophosphate oxoanion.
The molecule <smiles>C1=CC=C(C=C1)CCN</smiles> is a phenylethylamine having the phenyl substituent at the 2-position. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a phenylethylamine, an aralkylamine and an alkaloid. It is a conjugate base of a 2-phenylethanaminium.
The molecule <smiles>C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O</smiles> is a glycosyloxyflavone that is scutellarein attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a glycosyloxyflavone, a trihydroxyflavone and a monosaccharide derivative. It derives from a scutellarein.
The molecule <smiles>NC[C@@H]1CC[C@H](C#C)N1C(=O)[C@@H](N)C1CCCC1</smiles> is (1S)-2-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethanamine.  It is also related to or classified as terminal acetylenic compound . It is also related to or classified as N-acylpyrrolidine.
The molecule <smiles>[O-]C(CCC[C@@H](/C=C/C=C\CCCCCCCCC)OO)=O</smiles> is (5S)-HPODE(1-). It is also related to or classified as octadecanoid anion, hydroperoxy fatty acid anion.
The molecule <smiles>C1(=CC(=CC2=C1C(=CC(O2)=O)OC)O)C</smiles> is A member of the class of hydroxycoumarins that is coumarin which is substituted by methoxy, methyl, and hydroxy groups at positions 4, 5 and 7, respectively. It has the role of fungal metabolite. Its functional parent is 4,7-dihydroxy-5-methylcoumarin. It is also related to or classified as aromatic ether, hydroxycoumarin.
The molecule <smiles>[C@H]12[C@H]([C@@](CC(N)=O)(C)C3=[N+]1[Ni-2]45[N+]=6[C@H](C3)[C@H]([C@@H]7CCC(C(C67)=C8N5C(=CC9=[N+]4[C@]%10(C2)[C@@]([C@@H]9CCC(O)=O)(C)CC(N%10)=O)[C@H]([C@@H]8CCC(O)=O)CC(O)=O)=O)CC(O)=O)CCC(O)=O</smiles> is A nickel tetrapyrrole found only in methanogenic Archaea. It is the prosthetic group of the enzyme methyl coenzyme M reductase which catalyses the release of methane in the final step of methanogenesis. It has the role of cofactor. It has the role of prosthetic group. It is a conjugate acid of coenzyme F430(4-). It is also related to or classified as nickel tetrapyrrole.
The molecule <smiles>O(P(=O)(OCC[NH3+])[O-])C[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(CCCCCCCC/C=C\CCCCCC)=O</smiles> is 1-(10Z-heptadecenoyl)-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion. Its functional parent is (10Z)-heptadecenoate. It is also related to or classified as 1-acyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine zwitterion .
The molecule <smiles>C1CCC(=O)NCC1</smiles> is a member of the class of caprolactams that is azepane substituted by an oxo group at position 2. It has a role as a human blood serum metabolite.
The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CCCCNC(=O)C)C(=O)N[C@H](CC(C)C)C(=O)O)N</smiles> is an eight-membered oligopeptide comprising L-leucine, L-serine, L-glutamic acid, L-threonine, L-glutamic acid, L-threonine, N(6)-acetyl-L-lysine and D-leucine residues coupled in sequence.
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)CNC</smiles> is N-[(3R,9S,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]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O</smiles> is a glycosylgalactose consisting of alpha-D-glucopyranose and beta-D-galactopyranose residues joined by a (1->4) glycosidic bond. It derives from an alpha-D-glucose and a beta-D-galactose.
The molecule <smiles>CC(=O)NC1=CC=CC(=C1)NC2=NC(=NC3=CC=CC=C32)C4=CC=CC=C4F</smiles> is a member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by 2-fluorophenyl and (3-acetamidophenyl)nitrilo groups, respectively. It is a member of quinazolines, a secondary amino compound, an aromatic amine, an acetamide, a member of monofluorobenzenes and a substituted aniline.
The molecule <smiles>CC(=O)OCC(CCN1C=NC2=CN=C(N=C21)N)COC(=O)C</smiles> is 2-Amino-9H-purine in which the hydrogen at position 9 is substituted by a 4-acetoxy-3-(acetoxymethyl)but-1-yl group. A prodrug of the antiviral penciclovir, it is used for the treatment of acute herpes zoster (shingles), for the treatment or suppression of recurrent genital herpes in immunocompetent patients and for the treatment of recurrent mucocutaneous herpes simplex infections in HIV infected patients. It has a role as a prodrug and an antiviral drug. It is a member of 2-aminopurines and an acetate ester.
The molecule <smiles>CCCCCCCCC\C=C/C\C=C/CCCC([O-])=O</smiles> is an octadecadienoate that is the conjugate base of (5Z,8Z)-octadecadienoic acid, resulting from the deprotonation of the carboxy group; Major species at pH 7.3. It is also related to or classified as octadecadienoate .
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]2OCCC3=CC=C(C=C3)O)CO)O)O)O)O)O</smiles> is a glycosylglucose derivative that is alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranose in which the anomeric hydroxy hydrogen has been replaced by a 2-(4-hydroxyphenyl)ethyl group. It has a role as a mouse metabolite and a rat metabolite. It is a glycoside, a member of phenols and a glycosylglucose derivative. It derives from a 2-(4-hydroxyphenyl)ethanol.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl</smiles> is N-[(3S,9S,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]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]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CSCCNC1=C2C(=NC(=N1)SCCC(F)(F)F)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)(C(P(=O)([O-])[O-])(Cl)Cl)[O-])O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and phosphonate OH groups of cangrelor. It is an organophosphate oxoanion and an organophosphonate oxoanion. It is a conjugate base of a cangrelor.
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,9R,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]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C</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. It derives from an ursodeoxycholic acid. It is a conjugate acid of an ursodeoxycholoyl-CoA(4-).
The molecule <smiles>C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O)C([O-])=O</smiles> is A carbohydrate acid derivative anion that is the conjugate base of N-acetyl-beta-muramic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>[O-]C(CCCC/C=C\CC[C@@H](C/C=C\C/C=C\CC)O)=O</smiles> is 10(S)-hydroxy-(6Z,12Z,15Z)-octadecatrienoate(1-). It is also related to or classified as octadecanoid anion, hydroxy fatty acid anion.
The molecule <smiles>C[C@H]1CC2=C([C@@H]1NC3=NC(=NC(=N3)N)[C@@H](C)F)C=C(C=C2)C</smiles> is an N-(2,6-dimethylindan-1-yl)-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine in which the indane moiety has 1R,2S configuration and the fluoroethyl substituent has R configuration. A cellulose biosynthesis inhibitor, it is the major active component of the herbicide indaziflam. It has a role as a herbicide and a cellulose synthesis inhibitor.