mingxuzhang/ChEBI-Augmented huggingface dataset:
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](O[C@@H]([C@@H]4O)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)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C)NC(=O)C)CO)O)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O</smiles> is a polyprenyl phospho oligosaccharide that consists of the pentasaccharide alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of an alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-).
The molecule <smiles>N[C@H]1CCOC1=O</smiles> is the L-enantiomer of homoserine lactone. It is also related to or classified as homoserine lactone .
The molecule <smiles>F[Fe-3](F)(F)(F)(F)F</smiles> is hexafluoroferrate(3-). It is also related to or classified as iron coordination entity, perfluorometallate anion.
The molecule <smiles>C/C=C/CCCCCCCCCCCCCCC(=O)OC</smiles> is a fatty acid methyl ester obtained by formal condensation of the carboxy group of (16E)-octadec-16-enoic acid with methanol.
The molecule <smiles>O1[C@@H](OC=2C=3CC[C@H](OC3C=C(O)C2)C4=CC(O)=C(O)C=C4)C(OC(=O)C5=CC=C(O)C=C5)[C@@H](O)[C@H](O)C1</smiles> is Viscutin 1. 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=C1/[C@@H](C\C=C/CCCC([O-])=O)C=CC1=O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of 15-deoxy-Delta(12,14)-prostaglandin J2. obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as prostaglandin carboxylic acid anion.
The molecule <smiles>O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)n1ccc(=O)[nH]c1=O</smiles> is A 2'-deoxyribonucleoside 5'-triphosphate(4-) resulting from deprotonation of the triphosphate OH groups of 2'-deoxyuridine-5'-triphosphate (dUTP); major species at pH 7.3. It is also related to or classified as 2'-deoxyribonucleoside 5'-triphosphate(4-) .
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=CC4=C(C=C3)OCO4</smiles> is N-[(3R,9S,10S)-9-[[1,3-benzodioxol-5-ylmethyl(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]methanesulfonamide. 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/C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCCCCC(=O)[O-])O</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (13R)-hydroxy-(7Z,10Z,14E,16Z,19Z)-docosapentaenoic acid, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It is an intermediate in 13-series resolvins biosynthesis from DPA (omega-3). It has a role as a human xenobiotic metabolite and a mouse metabolite. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate. It is a conjugate base of a (7Z,10Z,13R,14E,16Z,19Z)-13-hydroxydocosapentaenoic acid.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino trisaccharide consisting of an N-acetyl-alpha-neuraminyl residue attached to the galactose residue of N-acetyllactosamine via an alpha-(2->6)-linkage. It has the role of epitope. It is a conjugate acid of alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine(1-). It is also related to or classified as glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>S([C@H]1N(C(=O)[C@H](CC2=CC=C(OC[C@@H](O)C(O)(C)C)C=C2)N(C1=O)C)C)C</smiles> is Bilain D. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>N12[C@]([C@@](C)(C1=O)[H])(C[C@H]([C@H]2C(=O)[O-])SCCNC(CCNC(=O)[C@@H](C(CO)(C)C)O)=O)[H]</smiles> is major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)NC1=C2C(=NC(=N1)SC)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is an N-(adenosin-N(6)-ylcarbonyl)threonine in which the adenosine ring is carrying a 2-methylthio substituent. It is a N-(adenosin-N(6)-ylcarbonyl)threonine and a L-threonine derivative. It derives from an adenosine.
The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)[O-])[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)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)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C</smiles> is the organophosphate oxoanion of overall charge -4 formed from undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine at pH 7.3. It is a conjugate base of an undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine.
The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)NC(=O)CCCCCCCCCCCCC)O</smiles> is an inositol phosphodihydroceramide(1-) in which the N-acyl group is specified as myristoyl; major species at pH 7.3. It derives from a N-tetradecanoylsphinganine.
The molecule <smiles>[H]C([H])([H])Br</smiles> is A one-carbon compound in which the carbon is attached by single bonds to three hydrogen atoms and one bromine atom. It is produced naturally by marine algae. It has the role of fumigant insecticide. It has the role of marine metabolite. It has the role of algal metabolite. It is also related to or classified as bromohydrocarbon, methyl halides, bromomethanes.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)O)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[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)NC(=O)C)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O</smiles> is an amino oligosaccharide that is a dodecasaccharide derivative in which two tetrasaccharide branches, each formed from alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose, are linked (1->3) and (1->6) to the mannose residue of a branched tetrasaccharide chain consisting of mannose linked beta(1->4) to an N-acetyl-beta-D-glucosamine residue to which is also linked (1->6) an alpha-L-fucosyl residue, the whole being linked beta(1->4) to an N-acetyl-beta-D-glucosamine residue at the reducing end. It has a role as an epitope. It is an amino oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>OC(=O)CC(C(OC(=O)\C=C/c1ccc(O)c(O)c1)C(O)=O)C(O)=O</smiles> is the 2-caffeoyl derivative of isocitric acid. Its functional parent is isocitric acid. It is a conjugate acid of 2-caffeoylisocitrate(3-). It is also related to or classified as tricarboxylic acid.
The molecule <smiles>CC/C=C/CCCC=O</smiles> is a monounsaturated fatty aldehyde that is octanal which has undergone formal dehydrogenation to give a double bond between positions 5 and 6. It is a monounsaturated fatty aldehyde and a volatile organic compound.
The molecule <smiles>[C@H]1(C(N(C1)[C@H](C=2C=CC(=CC2)O)C(=O)[O-])=O)NC([C@@H](C3=CC=C(C=C3)OCC[C@@H](C([O-])=O)[NH3+])[NH3+])=O</smiles> is an alpha-amino acid zwitterion resulting from a transfer of two protons from the carboxy groups to the amino groups of isonocardicin C; major species at pH 7.3. It is also related to or classified as alpha-amino-acid zwitterion .
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)C)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3S,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-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)(O)C1Cc2cc(C3COc4c([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)cc(O)c4C3=O)c(O)cc2O1</smiles> is Dalpanin. It is also related to or classified as glycoside . It is also related to or classified as lignan .
The molecule <smiles>CCCC/C=C/C(=O)O</smiles> is a heptenoic acid with the double bond at position 2. It is a heptenoic acid and an alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>CNC(=O)C1=CC=CC2=C1C=CC(=C2)OC3=C4C=C(C(=CC4=NC=C3)OCC5(CC5)[NH3+])OC</smiles> is an organic cation obtained by protonation of the primary amino function of 6-({7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl}oxy)-N-methyl-1-naphthamide It is an organic cation and an ammonium ion derivative. It is a conjugate acid of an E-3810 free base.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)NCCOP(=O)([O-])OC[C@@H](CO)O</smiles> is an N-acyl-sn-glycero-3-phosphoethanolamine(1-) in which the N-acyl group is specified as icosanoyl; major species at pH 7.3. It is a conjugate base of a N-icosanoyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>O=C(O)[C@@]1(O)[C@@]2(O[C@](CCC(=C)[C@@H](OC(=O)C)[C@@H](CC3=CC=CC=C3)C)(O[C@@H]1C(=O)O)[C@@H]([C@H]2O)O)C(=O)O</smiles> is Squalestatin-H1. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>O=C1N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(N[C@H]1C(C)C)=O)CC2=COC=C2)C)CC3=CC=CC=C3)CC4=COC=C4)C</smiles> is Endolide D. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=CC(=C(C(=C1)Cl)N)C2=CNC=C2Cl</smiles> is a member of the class of pyrroles carrying chloro and 2-amino-3-chlorophenyl substituents at positions 3 and 4 respectively. It has a role as a bacterial metabolite and an androgen antagonist. It is an indole alkaloid, a member of monochlorobenzenes, a member of pyrroles and a substituted aniline.
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)S(=O)(=O)C</smiles> is 4,4,4-trifluoro-N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)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>C1=CC(=CC(=C1)Cl)C(=O)NC2=NN=C(O2)C3=CN=CC=C3</smiles> is 3-chloro-N-[5-(3-pyridinyl)-1,3,4-oxadiazol-2-yl]benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CCCCC(C(=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)O</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-hydroxyhexanoic acid. It is a hydroxy fatty acyl-CoA and a medium-chain fatty acyl-CoA. It derives from a 2-hydroxyhexanoic acid. It is a conjugate acid of a 2-hydroxyhexanoyl-CoA(4-).
The molecule <smiles>O1C(OC2=C3C(CC(OC3=C4CC(O)C(OC4=C2)C5=CC(O)=C(O)C=C5)=O)C6=CC(O)=C(O)C=C6)C(O)C(O)C(O)C1CO</smiles> is Cinchonain Id 7-glucoside. 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@@H]1[C@@H](C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C</smiles> is bioresmethrin. It has the role of pyrethroid ester insecticide. It is also related to or classified as resmethrin . It is also related to or classified as furans.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is dianion arising from deprotonation of the diphosphate OH groups of CDP-2,3-bis-O-(geranylgeranyl)-sn-glycerol. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1O[C@@H]2[C@H](O)[C@H](OC=3C2=C(OC)C=C(O)C3CC=C(C)C)C4=CC=C(O)C=C4)CO[C@@H]5OC[C@@H](O)C(O)C5O</smiles> is 3,4,7-Trihydroxy-5-methoxy-8-prenylflavan 4-O-(beta-D-xylopyranosyl-(1->6)-beta-D-glucopyranoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[O-]I(=O)=O</smiles> is iodate. It is also related to or classified as iodine oxoanion, monovalent inorganic anion.
The molecule <smiles>[H]C(=O)C([O-])=O</smiles> is the conjugate base of glyoxylic acid. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as 2-oxo monocarboxylic acid anion .
The molecule <smiles>OC(=O)C1N=C(C=C(C1)/C=C/NCCC2=CC=C(O)C=C2)C(O)=O</smiles> is 4-[(e)-2-{[2-(4-hydroxyphenyl)ethyl]amino}vinyl]-2,3-dihydro-2,6-pyridinedicarboxylic acid. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O(C(C=1C=CC(=CC1)OS(O)(=O)=O)=O)CCC</smiles> is A benzoate ester that is propyl 4-hydroxybenzoate in which the phenolic hydrogen has been replaced by a sulfo group. Its functional parent is 4-hydroxybenzoic acid. It is a conjugate acid of propyl 4-hydroxybenzoate sulfate(1-). It is also related to or classified as benzoate ester, aryl sulfate.
The molecule <smiles>CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OCC(CN3C(=NC(=N3)C)C)O)CC4=CC=CC=C4)C</smiles> is 5-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-hydroxypropoxy]-2-methyl-1-(phenylmethyl)-3-indolecarboxylic acid ethyl ester. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC</smiles> is a triglyceride that is glycerol in which all three hydroxy groups have been formally esterified with stearic acid. It has a role as a plant metabolite and a Caenorhabditis elegans metabolite. It derives from an octadecanoic acid.
The molecule <smiles>CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].C1=CC=C(C=C1)NC(=NC2=CC=CC=C2)N.[Zn+2].[Zn+2]</smiles> is a mixture of three allergens: diphenylguanidine, zinc dibutyldithiocarbamate and zinc diethyldithiocarbamate, chemicals used as fungicides and pesticides, and also in the manufacture of many rubber products. It contains a zinc dibutyldithiocarbamate, a zinc diethyldithiocarbamate and a 1,3-diphenylguanidine.
The molecule <smiles>C/C/1=C\\C[C@H]2[C@@H](C/C(=C/CC1)/C)OC(=O)C2=C</smiles> is a germacranolide isolated from Inula racemosa, Rudbeckia laciniata and Stevia polyphylla. It has a role as a plant metabolite. It derives from an 8beta-hydroxygermacra-1(10),4,11(13)-trien-12-oate.
The molecule <smiles>C1CC2=C(C[C@H]1N3C(=CNC3=S)CN)C=C(C=C2F)F</smiles> is a member of the class of 1,3-dihydroimidazole-2-thiones that is 1,3-dihydro-2H-imidazole-2-thione in which one of the nitrogens is substituted by a 5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl group while the carbon adjacent to it is substituted by an aminomethyl group (the S enantiomer). It is a potent and selective inhibitor of both bovine and human dopamine beta-hydroxylase, an enzyme that catalyzes the conversion of dopamine to norepinephrine. It has a role as an EC 1.14.17.1 (dopamine beta-monooxygenase) inhibitor. It is a member of tetralins, an organofluorine compound, a primary amino compound and a member of 1,3-dihydroimidazole-2-thiones.
The molecule <smiles>OS(O)(=O)=O.OS(O)(=O)=O.NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O</smiles> is an aminoglycoside sulfate salt obtained by combining amikacin with two molar equivalents of sulfuric acid. It has the role of antimicrobial agent. It has the role of antibacterial drug. It has the role of nephrotoxic agent. It is also related to or classified as aminoglycoside sulfate salt.
The molecule <smiles>C1C2=C(C=CC(=C2Cl)Cl)N=C3N1CC(=O)N3</smiles> is a 1,5-dihydroimidazo[2,1-]quinazoline having an oxo substituent at the 2-position and chloro substituents at the 6- and 7-positions. It has a role as an anticoagulant, a platelet aggregation inhibitor, an antifibrinolytic drug and a cardiovascular drug.
The molecule <smiles>O1[C@@H](O[C@H]2[C@H](OC=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)C(O)C(O)[C@H](O)C1CO</smiles> is Epicatechin 3-O-beta-D-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)C([O-])=O)C(C)(C)[C@]3([H])CC[C@@]12C)C([O-])=O</smiles> is A tricarboxylic acid trianion that is the conjugate base of glycyrrhizinic acid. It is also related to or classified as tricarboxylic acid trianion.
The molecule <smiles>CNCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O</smiles> is A derivative of uridine, bearing an additional methylaminomethyl substituent at position 5 on the uracil ring. It is also related to or classified as uridines.
The molecule <smiles>Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OP(O)(O)=O</smiles> is 7,8-dihydroneopterin 3'-triphosphate. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of 7,8-dihydroneopterin 3'-triphosphate(4-). It is also related to or classified as neopterins, pterin phosphate, dihydropterin.
The molecule <smiles>O(C(C=1C=CC(=CC1)OS([O-])(=O)=O)=O)CC</smiles> is A phenyl sulfate oxoanion that is the conjugate base of ethyl 4-hydroxybenzoate 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>CC(C)CCCC(C)C(=O)[O-]</smiles> is a methyl-branched fatty acid anion that is the conjugate base of 2,6-dimethylheptanoic acid, arising from the deprotonation of the carboxy group. It is a methyl-branched fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a 2,6-dimethylheptanoic acid.
The molecule <smiles>S1C(=C(C2=C1C=C(O)C=C2)C(=O)C3=CC=C(OCC[NH+]4CCCCC4)C=C3)C5=CC=C(O)C=C5</smiles> is an ammonium ion resulting from the protonation of the piperidine nitrogen of raloxifene. The major species at pH 7.3. It is a conjugate acid of raloxifene. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C[C@@H](CC(=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)O</smiles> is a 3-hydroxybutanoyl-CoA. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a (S)-3-hydroxybutyric acid. It is a conjugate acid of a (S)-3-hydroxybutanoyl-CoA(4-).
The molecule <smiles>CC(C)NCC(COC1=CC=C(C=C1)CCOC)O</smiles> is a propanolamine that is 1-(propan-2-ylamino)propan-2-ol substituted by a 4-(2-methoxyethyl)phenoxy group at position 1. It has a role as a beta-adrenergic antagonist, an antihypertensive agent, a xenobiotic and an environmental contaminant. It is a propanolamine, an aromatic ether, a secondary alcohol and a secondary amino compound.
The molecule <smiles>CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/CO)/C)/C</smiles> is the (R-enantiomer of an apo carotenoid C25 terpenoid compound consisting of 12'-apo-beta-carotene having hydroxy substituents at the 3- and 12'-positions.
The molecule <smiles>O=C(OC[C@@H]1N=C(N2CC[C@H]([C@@]32[C@H]1N=C(N)N3)O)N)C</smiles> is [(3aS,4R,10R,10aS)-2,6-diamino-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl acetate. It has the role of marine metabolite. It is also related to or classified as organic heterotricyclic compound.
The molecule <smiles>CC(C)NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1</smiles> is an imidazolidine-2,4-dione in which the nitrogen at position 1 is substituted by an N-(isopropyl)carboxamide group while that at position 3 is substituted by a 3,5-dichlorophenyl group. A contact fungicide, it blocks the growth of the fungal mycelium and inhibits the germination of fungal spores. It is used on fruit and vegetable crops affected by various fungal diseases. It is also used as a nematicide. It has the role of nematicide. It has the role of antifungal agrochemical. It is also related to or classified as imidazolidine-2,4-dione, ureas, imidazole fungicide, dichlorophenyl dicarboximide fungicide, benzenes.
The molecule <smiles>NC(N[C@@H](C([O-])=O)C1=CC=CC=C1)=O</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of N-carbamoyl-D-phenylglycine. The major microspecies species at pH 7.3. Its functional parent is D-alpha-phenylglycine. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>O=C([O-])C(C(=O)O)C</smiles> is A dicarboxylic acid monoanion resulting from the removal of a proton from one of the carboxylic acid groups of methylmalonic acid. It has the role of human metabolite. It is a conjugate acid of methylmalonate(2-). It is also related to or classified as dicarboxylic acid monoanion.
The molecule <smiles>FS(F)(=O)=O</smiles> is sulfuryl difluoride. It has the role of fumigant insecticide. It is also related to or classified as sulfuryl halide.
The molecule <smiles>S([O-])(=O)(=O)CCNC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(C[C@@H]2O)[H])[H])(CC1)[H])C)[H])C.[Na+].O</smiles> is Sodium taurodeoxycholate hydrate. Its functional parent is taurodeoxycholic acid. It is also related to or classified as cholanoid.
The molecule <smiles>C1(C=C(CC=2C1=C(C=3C(=C4[C@@]5(C=CO[C@@]5(OC4=CC3C2O)[H])[H])O)O)O)=O</smiles> is (4S,8R)-2,13,16,20-tetrahydroxy-7,9-dioxapentacyclo[10.8.0.0(3,10).0(4,8).0(14,19)]icosa-1(12),2,5,10,13,16,19-heptaen-18-one. Its functional parent is versicolorin A. It is also related to or classified as polyphenol, organic heteropentacyclic compound, cyclic acetal.
The molecule <smiles>O=C(O)CCCCCCCC(O)C(O)CC(O)C(O)CC(O)C(O)C/C=C/CCCCCCCCC</smiles> is (E)-9,10,12,13,15,16-hexahydroxyoctacos-18-enoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>[H][C@@]12N3CC[C@@]11c4cc(c(OC)cc4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@@H]2C[N@](CCc3c1[nH]c1ccccc31)C[C@](O)(CC)C2)C(=O)OC</smiles> is A vinca alkaloid with formula C46H56N4O10 found in the Madagascar periwinkle, Catharanthus roseus. It is used (commonly as the corresponding sulfate salt)as a chemotherapy drug for the treatment of leukaemia, lymphoma, myeloma, breast cancer and head and neck cancer. It has the role of drug. It has the role of antineoplastic agent. It has the role of tubulin modulator. It has the role of microtubule-destabilising agent. It has the role of plant metabolite.  It is also related to or classified as methyl ester . It is also related to or classified as tertiary alcohol .    It is also related to or classified as acetate ester . It is also related to or classified as formamides, vinca alkaloid, organic heterotetracyclic compound, organic heteropentacyclic compound, tertiary amino compound.
The molecule <smiles>[C@H]1(C(=CC([C@@H]([C@H]1O)O)=O)COP(O)(=O)O)O</smiles> is A hydroxyalkyl phosphate that is valienone carrying a single monophosphate substituent at position 7. Its functional parent is valienone.    It is also related to or classified as enone . It is also related to or classified as triol, hydroxyalkyl phosphate, cyclohexenones.