mingxuzhang/ChEBI-Augmented huggingface dataset:
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)CC3=CC=NC=C3</smiles> is (3S,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN=C1C=CC2=[NH+]C3=C(C=C(C=C3)N)SC2=C1</smiles> is an organic cation that is phenothiazin-5-ium substituted by amino and methylamino groups at positions 3 and 7 respectively. The chloride salt is the histological dye 'azure C'.
The molecule <smiles>[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC)(COP(OCCN)(=O)O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC</smiles> is A phosphatidylethanolamine 37:3 in which the acyl groups at positions 1 and 2 are specified as nonadecanoyl and (9Z,12Z,15Z)-octadecatrienoyl, respectively. It is also related to or classified as phosphatidylethanolamine 37:3 .
The molecule <smiles>CC(=O)c1cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2oc1=O</smiles> is A beta-D-glucoside compound having 3-acetyl-7-hydroxycoumarin as the anomeric substituent. Its functional parent is umbelliferone. It is also related to or classified as beta-D-glucoside .
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O</smiles> is A GDP-L-galactose(2-) having beta-configuration at the anomeric centre of the L-galactose fragment. It is also related to or classified as GDP-L-galactose(2-) .
The molecule <smiles>[H][C@]12SCC(C[N+]3(CCNC(=O)C4=CC=C(O)C(O)=C4Cl)CCCC3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C(O)=O)\C1=CSC(N)=N1)C([O-])=O</smiles> is A fourth-generation siderophore cephalosporin antibiotic having {1-[2-(2-chloro-3,4-dihydroxybenzamido)ethyl]pyrrolidinium-1-yl}methyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino side groups located at positions 3 and 7 respectively, developed to combat a variety of bacterial pathogens, including beta-lactam- and carbapenem-resistant organisms. It has the role of siderophore. It has the role of antibacterial drug. It is also related to or classified as cephalosporin . It is also related to or classified as carboxylic acid .
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)O)CO)O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O</smiles> is a branched hexasaccharide consisting of a beta-D-glucose residue, two beta-D-mannose residues, an alpha-L-rhamnose residue and a beta-D-glucose residue (at the reducing end), all joined by sequential (1->3) linkages, to the mannose residue nearest to the non-reducing end is also connected an alpha-D-mannose residue via a (1->2) linkage.
The molecule <smiles>C1[C@H]([C@@H]([C@H](C(O1)O)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</smiles> is a trisaccharide consisting of two beta-D-galactopyranose residues and a D-xylopyranose residue joined in sequence by (1->3) and (1->4) glycosidic bonds. It derives from a beta-(1->3)-galactobiose and a beta-D-Galp-(1->4)-D-Xylp.
The molecule <smiles>CC(=O)NCCCCC(=O)C([O-])=O</smiles> is A 2-oxo monocarboxylic acid anion that is the conjugate base of 6-acetamido-2-oxohexanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 2-oxo monocarboxylic acid anion .
The molecule <smiles>O=C/1N[C@H](C(=O)N\C1=C/C=2C3=C(C(=C(CC=C(C)C)C=C3)CC=C(C)C)NC2C(C=C)(C)C)C</smiles> is Cristatin A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N5C=CN=C5NC4=O)O)OP(=O)(O1)O</smiles> is a nucleoside 3',5'-cyclic monophosphate analogue having imidazo[2,1-b]purin-4-one as the modified nucleobase. It is a nucleoside monophosphate analogue and an imidazopurine. It derives from a 3',5'-cyclic GMP.
The molecule <smiles>O=C1N[C@](O)(C(=O)N[C@@]1(O)C(C)C)CC=2C3=C(C=CC=C3)NC2</smiles> is Polanrazine F. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is 4,4,4-trifluoro-N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCSSCCC</smiles> is an organic disulfide where the alkyl groups specified are propyl. It is a component of the essential oils obtained from Allium. It has a role as a plant metabolite.
The molecule <smiles>O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@@H]1O)C([O-])=O)OP([O-])([O-])=O</smiles> is an organophosphate oxoanion resulting from the deprotonation of the carboxy group and the phosphate OH groups of 1-phospho-alpha-D-galacturonic acid. The major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as organophosphate oxoanion, carbohydrate acid derivative anion.
The molecule <smiles>CC(C)(C(=O)O)N</smiles> is a rare, non-protein amino acid and end-product of pyrimidine metabolism, excreted in urine and found in some antibiotics of fungal origin. With the exception of a few bacteria, it is non-metabolisable, and therefore used in bioassays. It derives from a propionic acid and an isobutyric acid.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O1</smiles> is A flavanone 7-O-beta-D-glucoside having hesperetin as the flavanone component. It has the role of metabolite. Its functional parent is hesperetin.  It is also related to or classified as 4'-methoxyflavanones . It is also related to or classified as flavanone 7-O-beta-D-glucoside, monomethoxyflavanone, dihydroxyflavanone, 3'-hydroxyflavanones, monosaccharide derivative.
The molecule <smiles>C(C([O-])=O)CCCCC(/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)O</smiles> is A hydroxydocosahexaenoate that is the conjugate base of (8E,10Z,13Z,16Z,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxydocosapentaenoate.
The molecule <smiles>[2H]C([2H])([2H])C([2H])(C(=O)O)N</smiles> is a deuterated compound that is alanine in which each of the four hydrogens attached to carbon atoms have been replaced by deuterium. It is an alanine and a deuterated compound.
The molecule <smiles>CC(=O)NC1=CC=C(N)C=C1</smiles> is an acetamide that is 1,4-phenylenediamine in which the the amino group at position 4 is replaced by an acetylamino group. It has the role of human xenobiotic metabolite. It has the role of bacterial xenobiotic metabolite. It has the role of human urinary metabolite. Its functional parent is 1,4-phenylenediamine. It is also related to or classified as acetamides, substituted aniline.
The molecule <smiles>[C@H]1([C@@H](C([C@H]([C@@H](C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O</smiles> is a myo-inositol pentakisphosphate that consists of myo-inositol having the five phospho groups located at positions 1, 2, 4, 5 and 6 as well as a diphospho group at position 3. It derives from a myo-inositol. It is a conjugate acid of a 3-diphospho-1D-myo-inositol 1,2,4,5,6-pentakisphosphate(13-).
The molecule <smiles>C1=CC=NC(=C1)C2=NC(=C(N=N2)C3=CC=C(C=C3)S(=O)(=O)[O-])C4=CC=C(C=C4)S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 4,4'-[3-(pyridin-2-yl)-1,2,4-triazine-5,6-diyl]dibenzenesulfonic acid. It is a conjugate base of a ferrozine free acid.
The molecule <smiles>C[C@@]1([C@@H]2[C@@H]3C[C@@H]4C[C@@]2(C=CC1=O)[C@H]([C@@]4(O3)C)O)CCC(=O)OC</smiles> is a polycyclic cage that is the methyl ester derivative of 14-hydroxyplatensic acid. It is isolated from Streptomyces platensis. It has a role as a metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a secondary alcohol and a methyl ester. It derives from a 14-hydroxyplatensic acid.
The molecule <smiles>O1C23C4C5(C(C2C(CC(O)C3O)(C1=O)C)C(O)=O)CC(CC4)C(C5)=C</smiles> is Gibberellin A90. It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>[C@@]12(C([C@]1(CC[C@@H]([C@]3(C2=C(CC3)C)[H])C)[H])(C)C)[H]</smiles> is A tricyclic sesquiterpene that is 1a,2,3,4,4a,5,6,7b-octahydro-1H-cyclopropa[e]azulene carrying four methyl substituents at positions 1, 1, 4 and 7. It has the role of plant metabolite. It is also related to or classified as sesquiterpene . It is also related to or classified as polycyclic olefin, carbotricyclic compound.
The molecule <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is 1-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CN1CCOCC1)OC1=CC=C(C=C1)C1=CN2N=CC(=C2N=C1)C1=CC=CC=C1</smiles> is A pyrazolopyrimidine that is pyrazolo[1,5-a]pyrimidine substituted by phenyl and 4-[2-(morpholin-4-yl)ethoxy]phenyl groups at positions 3 and 6, respectively. It is an inhibitor of VEGFR-2 (IC50 = 0.16 muM). It has the role of antineoplastic agent. It has the role of angiogenesis inhibitor. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It has the role of vascular endothelial growth factor receptor antagonist. It has the role of apoptosis inducer. It is also related to or classified as benzenes, aromatic ether, pyrazolopyrimidine, morpholines, tertiary amino compound.
The molecule <smiles>[C@@H]1(OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])OP([O-])([O-])=O)[C@@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-]</smiles> is an inositol phosphate oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of 3-diphospho-1D-myo-inositol 1,2,4,5,6-pentakisphosphate. It is the major microspecies at pH 7.3. It is also related to or classified as inositol phosphate oxoanion.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC#N</smiles> is a nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 1H-indol-3-yl group. It has a role as an auxin, a plant hormone, a plant metabolite and a human xenobiotic metabolite. It is a nitrile and a member of indoles. It derives from an acetonitrile.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)OP(=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=C(C(=NC4=O)N)C)O</smiles> is a single-stranded DNA polynucleotide consisting of a repeating unit of thymidine and 5-methyldeoxycytidine residues, with all residues connected by 3'->5' phosphodiester linkages.
The molecule <smiles>COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O1</smiles> is A flavanone glycoside that is hesperitin  having an 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety attached to the 7-hydroxy group. It has the role of antineoplastic agent. It has the role of plant metabolite. Its functional parent is hesperetin. It is also related to or classified as 4'-methoxyflavanones . It is also related to or classified as neohesperidoside . It is also related to or classified as monomethoxyflavanone, dihydroxyflavanone, 3'-hydroxyflavanones, flavanone glycoside, disaccharide derivative.
The molecule <smiles>CC(=O)NC1=CC=C(C=C1)O</smiles> is a member of the class of phenols that is 4-aminophenol in which one of the hydrogens attached to the amino group has been replaced by an acetyl group. It has a role as a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, a non-narcotic analgesic, an antipyretic, a non-steroidal anti-inflammatory drug, a cyclooxygenase 3 inhibitor, a xenobiotic, an environmental contaminant, a human blood serum metabolite and a hepatotoxic agent. It is a member of phenols and a member of acetamides. It derives from a 4-aminophenol.
The molecule <smiles>C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCCCCCCCCCCCC</smiles> is A fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-tetracosanoyltaurine; major species at pH 7.3. It is also related to or classified as fatty acid-taurine conjugate(1-) .
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H](C(O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)[NH3+]</smiles> is conjugate base of dTDP-4-amino-4,6-dideoxy-D-glucose having both the OH groups of the diphosphate deprotonated and a cationic amino group on the sugar ring. It is a conjugate base of a dTDP-4-amino-4,6-dideoxy-D-glucose.
The molecule <smiles>C=1C(=CC=C(C1)N=O)CNS(C2=CC=CC3=C2C=CC=C3N(C)C)(=O)=O</smiles> is A sulfonamide obtained by formal condensation of the sulfo group of 5-(dimethylamino)-naphthalene-1-sulfonic acid with the amino group of 4-nitrosobenzylamine. It has the role of allergen. It has the role of hapten. It is also related to or classified as sulfonamide . It is also related to or classified as nitroso compound.
The molecule <smiles>N[C@H](CCC(N)=O)C([O-])=O</smiles> is an optically active form of glutaminate having D-configuration. It is also related to or classified as glutaminate .
The molecule <smiles>C1=2N(C3=CC(=CC=C3C=C1C([N-]C(N2)=O)=O)O)C[C@@H]([C@@H]([C@@H](COP(OC(C([O-])=O)=C)(=O)[O-])O)O)O</smiles> is dehydro coenzyme F420-0(3-). It is also related to or classified as ribitol phosphate, organophosphate oxoanion.
The molecule <smiles>Oc1ccc(C=C)cc1</smiles> is A member of the class of  phenols that is  styrene carrying a hydroxy substituent at position 4. It has the role of human xenobiotic metabolite. It has the role of human urinary metabolite. It is also related to or classified as phenols .
The molecule <smiles>OC(=O)C1CSC(=N1)c1ccccc1O</smiles> is A monocarboxylic acid consisting of 2-(2-hydroxyphenyl)-4,5-dihydrothiazole having a carboxy group at the 4-position.  It is also related to or classified as imidothioate . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>C(=O)(C(=O)[O-])O</smiles> is a dicarboxylic acid monoanion that is the conjugate base of oxalic acid. It has a role as a human metabolite and a plant metabolite. It is a dicarboxylic acid monoanion and an oxalate. It is a conjugate base of an oxalic acid. It is a conjugate acid of an oxalate(2-).
The molecule <smiles>C(C([O-])=O)C/C=C\CC(/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)O</smiles> is A hydroxydocosahexaenoate that is the conjugate base of (4Z,8E,10Z,13Z,16Z,19Z)-7-hydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxydocosahexaenoate.
The molecule <smiles>C[N+]1(CC[C@@H](C1)OC(=O)[C@@](C2CCCC2)(C3=CC=CC=C3)O)C.[Br-]</smiles> is a glycopyrronium bromide that has (2R,3S)-configuration. The racemate, ritropirronium bromide, is used for treatment of chronic obstructive pulmonary disease. It is an enantiomer of a (2S,3R)-glycopyrronium bromide.
The molecule <smiles>S1C=CC(=C1C(O)=O)S(NC(=O)NC=2N=C(N=C(N2)OC)C)(=O)=O</smiles> is an N-sulfonylurea in which the sulfur atom is attached to a 2-carboxythiophen-3-yl group and in which the non-sulfonated nitrogen is substituted by a 4-methoxy-6-methyl-1,3,5-triazin-2-yl group. The corresponding methyl ester, known as thifensulfuron-methyl, is used as a post-emergence herbicide for the control of grass and broad-leaved weeds. It has the role of herbicide. It has the role of agrochemical.   It is also related to or classified as N-sulfonylurea . It is also related to or classified as 1,3,5-triazines, thiophenecarboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCCNC(=O)CCCCCCC/C=C\\CCCCCCCC)O</smiles> is a 1-(alk-1Z-enyl)-sn-glycero-3-phospho-(N-acyl)ethanolamine(1-) obtained by deprotonation of the phosphate OH group of 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-oleoyl)ethanolamine; major species at pH 7.3. It is a conjugate base of a 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-oleoyl)ethanolamine.
The molecule <smiles>C(CCC([O-])=O)[C@@H](/C=C/C=C\C/C=C\C[C@@H]1[C@H](CCCCC)O1)OO</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (5S)-hydroperoxy-(14R,15S)-epoxy-(6E,8Z,11Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroperoxy(epoxy)icosatrienoate.
The molecule <smiles>CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A beta-D-glucopyranoside having a methyl substituent at the anomeric position. It is also related to or classified as beta-D-glucoside . It is also related to or classified as methyl D-glucoside .
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)CNC</smiles> is 4-(dimethylamino)-N-[(3R,9R,10R)-12-[(2S)-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]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC</smiles> is a heavily substituted carbohydrazide that is an antiretroviral drug of the protease inhibitor (PI) class used to treat infection of human immunodeficiency virus (HIV). It has a role as an antiviral drug and a HIV protease inhibitor.
The molecule <smiles>C(=O)([C@H](CC=1C=C(C=CC1)C=2N=NC(=NN2)CCCC)N)O</smiles> is A non-proteinogenic amino acid that contains a 1,2,4,5-tetrazine-butyl group that can be used for bio-orthogonal, click-chemistry reactions when reacted with strained trans-cyclooctenes. It is also related to or classified as organic molecular entity.
The molecule <smiles>O=C1O[C@@H](O)[C@@]23O[C@@H]2[C@H]4OC([C@@]5([C@H]4[C@@](C3=C1)(CCC5)C)C)=O</smiles> is Oidiolactone D. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>NC(CCC(N)=O)C(O)=O</smiles> is an alpha-amino acid that consists of butyric acid bearing an amino substituent at position 2 and a carbamoyl substituent at position 4. It has the role of fundamental metabolite. It is a conjugate acid of glutaminate. It is also related to or classified as polar amino acid . It is also related to or classified as alpha-amino acid .
The molecule <smiles>Nc1nc2n(COC(CO)CO)cnc2c(=O)[nH]1</smiles> is an oxopurine that is  guanine substituted by a [(1,3-dihydroxypropan-2-yl)oxy]methyl group at position 9. Ganciclovir is an antiviral drug used to treat or prevent AIDS-related cytomegalovirus infections. It has the role of antiinfective agent. It has the role of antiviral drug. Its functional parent is guanine. It is also related to or classified as 2-aminopurines . It is also related to or classified as oxopurine.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino heptasaccharide consisting of a linear chain of an alpha-D-mannose residue, a beta-D-mannose residue and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->6), (1->4) and (1->4), to the alpha-D-mannose residue of which are linked (1->3) and (1->2) alpha-D-mannose and beta-D-xylose residues respectively, while the N-acetyl-beta-D-glucosamine residue at the reducing end also carries an alpha-L-fucose residue via a (1->3) linkage.  It forms the heptasaccharide portion of the N-glycan phytohemaglutinin (PHA). It has the role of carbohydrate allergen. It is also related to or classified as glucosamine oligosaccharide, amino heptasaccharide.
The molecule <smiles>[C@@H]1(OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])OP([O-])([O-])=O)[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])OP([O-])(O)=O)[C@@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-]</smiles> is an inositol phosphate oxoanion obtained by deprotonation of all but one of the phosphate and diphosphate OH groups of 3,5-bis(diphospho)-1D-myo-inositol 1,2,4,6-tetrakisphosphate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as inositol phosphate oxoanion.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC2=CC=C(C=C2)C(C)(C)C)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having a 4-O-(4-tert-butylbenzyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
The molecule <smiles>NC(=O)CC[C@@H]([NH3+])C([O-])=O</smiles> is zwitterionic form of D-glutamine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)O)N</smiles> is an aminobenzoic acid that is benzoic acid having a single amino substituent located at position 2. It is a metabolite produced in L-tryptophan-kynurenine pathway in the central nervous system. It has a role as a water-soluble vitamin, a mouse metabolite and a human metabolite. It is a conjugate acid of an anthranilate.
The molecule <smiles>C1=CC(=NC(=C1)Cl)C(Cl)(Cl)Cl</smiles> is a chloropyridine that is 2-chloropyridine which is substituted by a trichloromethyl group at position 6. It is a nitrification inhibitor that is co-applied with nitrogen fertilizer in agroecosystems. It has a role as a nitrification inhibitor, an antibacterial agent and an agrochemical.
The molecule <smiles>C(CCC([O-])=O)/C=C\C/C=C\C=C\[C@H](C[C@H]1[C@@H](CCCCC)O1)OO</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (12S)-hydroperoxy-(14S,15R)-epoxy-(5Z,8Z,10E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroperoxy(epoxy)icosatrienoate.
The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)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#CCOC(=O)C1=CC=CC=C1C(=O)OC2=C(C=C(C=C2Br)Br)Br</smiles> is a phthalate ester that is the mixed diester obtained by the formal condensation of carboxy groups of phthalic acid with hydroxy groups of 2,4,6-tribromophenol and prop-2-yn-1-ol respectively. It is an organobromine compound, a phthalate ester and a terminal acetylenic compound. It derives from a 2,4,6-tribromophenol and a prop-2-yn-1-ol.
The molecule <smiles>SC/C=C(/CCC=C(C)C)\C</smiles> is A thiol that is geraniol in which the hydroxy group has been replaced by a thiol group.  It is also related to or classified as thiol . It is also related to or classified as monoterpenoid, olefinic compound.