mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is a HEPE obtained by hydroxylation at position 19 of all-cis-5,8,11,14,17-icosapentaenoic acid. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a 19-HEPE(1-).
The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2Oc3ccccc3N(O)C2=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A beta-D-glucoside having (R)-2,4-dihydroxy-2H-1,4-benzoxazin-3(4H)-one as the anomeric substituent. Its functional parent is DIBOA. It is also related to or classified as beta-D-glucoside .
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> is N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Nc1nnc(c(N)n1)-c1cccc(Cl)c1Cl</smiles> is A member of the class of 1,2,4-triazines in which the triazene skeleton is substituted by amino groups at positions 3 and 5, and by a 2,3-dichlorophenyl group at position 6. It has the role of geroprotector. It has the role of antidepressant. It has the role of antimanic drug. It has the role of non-narcotic analgesic. It has the role of anticonvulsant. It has the role of xenobiotic. It has the role of calcium channel blocker. It has the role of excitatory amino acid antagonist. It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It has the role of environmental contaminant. It is also related to or classified as dichlorobenzene .  It is also related to or classified as primary arylamine . It is also related to or classified as 1,2,4-triazines.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(C(=O)[O-])O</smiles> is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxypentacosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion and a very long-chain fatty acid anion. It derives from a pentacosanoate. It is a conjugate base of a 2-hydroxypentacosanoic acid.
The molecule <smiles>C[C@@H](OP(O)(O)=O)[C@H](NC(=O)CCCCCCSSCCS(O)(=O)=O)C(O)=O</smiles> is CoM-S-S-CoB. Its functional parent is O-phospho-L-threonine. It is a conjugate acid of CoM-S-S-CoB(4-).  It is also related to or classified as organic disulfide . It is also related to or classified as S-substituted coenzyme M.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3S,9S,10S)-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]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCC(C)C</smiles> is a long-chain alkane that is tridecane substituted by a methyl group at position 2. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of a tridecane.
The molecule <smiles>C[C@@]12CC[C@@H](C1)C(C2=O)(C)C</smiles> is a fenchone that has (1R,4S)-stereochemistry. It is a constituent of the essential oils obtained from fennel. It has a role as a plant metabolite. It is an enantiomer of a (1S,4R)-fenchone.
The molecule <smiles>[H][C@]12CCC(=CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C(O)O)C(C)C</smiles> is an aldehyde hydrate resulting from the addition of water to the aldehyde group of abietal. It is also related to or classified as aldehyde hydrate .
The molecule <smiles>C[C@H](CCC1=CC2=CC[C@H]3[C@]([C@@]2(CC1)C)(CC[C@@H]4[C@@]3(C[C@H]([C@@H]([C@@]4(C)CO)O)O)C)C)C(=O)C</smiles> is a tetracyclic triterpenoid of the 8,19-seco-ursane-type skeleton isolated from the leaves of Rosa laevigata. It has a role as an anti-inflammatory agent and a plant metabolite. It is a tetracyclic triterpenoid, a triol and a methyl ketone.
The molecule <smiles>OC[C@]1(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O</smiles> is A D-tagatofuranose 6-phosphate with an alpha-configuration at the anomeric position. It is also related to or classified as D-tagatofuranose 6-phosphate .
The molecule <smiles>C(C(C(=O)O)O)(C(=O)O)O</smiles> is a tetraric acid that is butanedioic acid substituted by hydroxy groups at positions 2 and 3. It has a role as a human xenobiotic metabolite and a plant metabolite. It is a conjugate acid of a 3-carboxy-2,3-dihydroxypropanoate.
The molecule <smiles>[H][C@@]1(C[C@@]2([H])C[C@]3([H])C(=C)[C@H](C[C@H](O)[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)OC(C)=O)OC(C)=O</smiles> is A taxane diterpenoid that is taxusin in which the hydrogen at the 7beta position is replaced by a hydroxy group. It has the role of metabolite. Its functional parent is taxusin. It is also related to or classified as secondary alcohol .  It is also related to or classified as acetate ester . It is also related to or classified as carbotricyclic compound, taxane diterpenoid.
The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)[C@@H]([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N)O)O</smiles> is a nucleoside antibiotic with anthelminthic properties that is isolated from Streptomyces longissimus. It has a role as an anthelminthic drug, a bacterial metabolite and a nucleoside antibiotic. It is a pyrimidone, a N-glycosyl compound, a glycoside and a carbohydrate-containing antibiotic. It derives from a cytosine.
The molecule <smiles>CC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)CC3=CC=CC=C3)C4=CC=CC=C4)CO</smiles> is 1-[(2S,3R)-1-acetyl-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-2-phenylethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H][C@@]12C[C@]3([H])C(=C)[C@H](CC[C@@]3(C)C[C@H](O)C(=C(C)C[C@@H]1O)C2(C)C)OC(C)=O</smiles> is A taxane diterpenoid that is taxa-4(20),11-diene in which the 5alpha hydrogen has been replaced by an acetoxy group and the 10beta and 14beta hydrogens by hydroxy groups. It is also related to or classified as taxane diterpenoid.
The molecule <smiles>CC#C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)N(C)C)C)O</smiles> is a 3-oxo-Delta(4) steroid, an acetylenic compound and a tertiary amino compound. It has a role as an abortifacient, a contraceptive drug, a synthetic oral contraceptive and a hormone antagonist. It derives from a hydride of an estrane.
The molecule <smiles>CNC1=C(C=C(C=C1)C2=NC3=C(S2)C=C(C=C3)O)[18F]</smiles> is a member of the class of benzothiazoles that is 1,3-benzothiazole substituted by 3-((18)F)fluoro-4-(methylamino)phenyl and hydroxy groups at positions 3 and 6 respectively. A positron emission tomography imaging ligand for the detection of amyloid aggregation associated with Alzheimer disease. It has a role as a radioactive imaging agent. It is a (18)F radiopharmaceutical, a member of benzothiazoles, an aromatic amine and a secondary amino compound.
The molecule <smiles>[H][C@]12CC[C@]3([H])C(C)(C)CCC[C@@]3(C)[C@]1([H])[C@H](O)C=C(C=C)[C@H]2C</smiles> is A diterpenoid that is the 11alpha-hydroxy-derivative of ent-cassa-12,15-diene. It is also related to or classified as diterpenoid . It is also related to or classified as secondary alcohol .
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCS(=O)(=O)[O-]</smiles> is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-arachidonoyltaurine; major species at pH 7.3. It is a conjugate base of a N-arachidonoyltaurine.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]5CO)O[C@@H]4CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino nonasaccharide comprised of a backbone of beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosamine residues linked in sequence (1->4), (1->2), (1->6), (1->4) and (1->4), to the beta-D-mannosyl residue are also linked (1->2) and (1->3) beta-D-xylosyl and alpha-D-mannosyl residues respectively, while the D-GlcNAc residue distal to the reducing end has also linked (1->3) to it an alpha-L-fucosyl residue. It is also related to or classified as glucosamine oligosaccharide, amino nonasaccharide.
The molecule <smiles>C[C@H](C=O)C(O)=O</smiles> is A 2-methyl-3-oxopropanoic acid that has R-configuration. It is also related to or classified as 2-methyl-3-oxopropanoic acid .
The molecule <smiles>CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O</smiles> is a dipeptide composed of one N-acetyl-L-aspartic acid and two L-glutamic acid units joined in sequence. It is a conjugate acid of an Ac-Asp-Glu-Glu(4-).
The molecule <smiles>C1CCN2[C@@H](CN(C1)S(=O)(=O)C3=CC=CC=C3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> is 3-[4-[(8R,9R,10R)-6-(benzenesulfonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC([O-])=O)OC(=O)[C@@H](C)CC</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxylic acid group of pravastatin. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C1=CC=C(C=C1)CCN=C=S</smiles> is an isothiocyanate having a phenethyl group attached to the nitrogen. It is a naturally occurring compound found in some cruciferous vegetables (e.g. watercress) and is known to possess anticancer properties. It has a role as an antineoplastic agent, a metabolite and an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor.
The molecule <smiles>O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A D-galactopyranuronic acid with a beta-configuration at the anomeric center. It is a conjugate acid of beta-D-galacturonate. It is also related to or classified as D-galactopyranuronic acid .
The molecule <smiles>OC(=O)CCC(=O)CC(O)=O</smiles> is an oxo dicarboxylic acid consisting of adipic acid having a single oxo group at the 3-position. It has the role of bacterial xenobiotic metabolite. It has the role of human metabolite. Its functional parent is adipic acid. It is a conjugate acid of 3-oxoadipate(2-). It is also related to or classified as dicarboxylic fatty acid, oxo dicarboxylic acid.
The molecule <smiles>[H][C@@]12CC[C@](C)(CC1=CC[C@@]1([H])[C@](C)(CCC[C@]21C)C([O-])=O)C=C</smiles> is A monocarboxylic acid anion resulting from the deprotonation of 9beta-pimara-7,15-dien-19-oic acid; the major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CSC[C@@H]1[C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@@H](O3)O[C@H]4[C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@H](O5)OC[C@@H]6[C@H]([C@@H]([C@H](O6)O)O)O)O)O)CO)O)O)O)CO)O)O</smiles> is a hexasaccharide derivative composed of a 5-deoxy-5-(methylsulfanyl)xylofuranose, a mannopyranose and four arabinofuranose residues in an alpha(1->4), alpha(1->5), beta(1->2), alpha(1->5) and alpha(1->5) linear sequence.
The molecule <smiles>C\C(CC([O-])=O)=C/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)N1C=NC2=C1N=CN=C2N</smiles> is pentaanion of trans-3-methylglutaconyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has the role of human metabolite. It is also related to or classified as omega-carboxy-(fatty acyl)-CoA(5-) . It is also related to or classified as acyl-CoA oxoanion.
The molecule <smiles>B(BO)O</smiles> is a boron oxoacid. It has a role as an inorganic acid. It derives from a hydride of a diborane(4).
The molecule <smiles>[H][C@@]12CC[C@](C)(CC1=CC[C@@]1([H])[C@](C)(CCC[C@]21C)C=O)C=C</smiles> is A pimarane diterpenoid resulting from the oxidation of primary alcohol group of 9beta-pimara-7,15-dien-19-ol to the corresponding aldehyde. It is also related to or classified as aldehyde . It is also related to or classified as pimarane diterpenoid.
The molecule <smiles>CCCC1=NC=C(C(=N1)N)C[N+]2=CC=CC=C2C</smiles> is a pyridinium ion that is the cationic portion of amprolium, a veterinary drug which is used for prevention of coccidiosis in poultry and cattle. It has a role as a coccidiostat.
The molecule <smiles>CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O</smiles> is a nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of N(6)-methyl-AMP. It derives from an adenosine 5'-monophosphate(2-). It is a conjugate base of a N(6)-methyl-AMP.
The molecule <smiles>C(C(=O)[C@@H](C(=O)[O-])[NH3+])OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion that is a dianionic form of (2S)-2-amino-3-oxo-4-(phosphonooxy)butanoic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is an alpha-amino-acid anion and an organophosphate oxoanion. It is a conjugate acid of a (2S)-2-amino-3-oxo-4-(phosphonatooxy)butanoate(3-).
The molecule <smiles>[H][C@@]12CC[C@](C)(CC1=CC[C@@]1([H])[C@@](C)(CO)CCC[C@]21C)C=C</smiles> is A pimarane diterpenoid that is pimarane which has been dehyrogenated to introduce double bonds at positions 7-8 and 15-16, which has a beta-hydrogen in place of an alpha-hydrogen at position 9, and in which one of the hydrogens of the beta-methyl group at position 4 has been replaced by a hydroxy group. It is also related to or classified as primary alcohol . It is also related to or classified as pimarane diterpenoid.
The molecule <smiles>CC/C=C\\CC1C(C=CC1=O)CCCCCCCC(=O)OC[C@H](CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)OC(=O)CCCCCC4C=CC(=O)C4C/C=C\\CC</smiles> is an arabidopside that is arabidopside A in which the hydrogen of the hydroxy group at position 6 of the beta-D-galactosyl moiety is replaced by an alpha-D-galactosyl group. It is an arabidopside, a beta-D-galactoside, a diester, a glycosylgalactose derivative and a glycoglycerolipid.
The molecule <smiles>[B-]1(N2C(=CC=C2/C=C/C3=CC=C(C=C3)OCC(=O)NCCCCCC(=O)ON4C(=O)CCC4=O)C=C5[N+]1=C(C=C5)C6=CC=CN6)(F)F</smiles> is a BODIPY dye and a pyrrolidinone. It has a role as a fluorochrome. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene.
The molecule <smiles>[H][C@]12[C@@H](O)C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O</smiles> is A 3-hydroxy carboxylic acid that is (3R,5R)-3,5-dihydroxyheptanoic acid in which one of the methyl hydrogens is substituted by a (1S,2S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl group. It is also related to or classified as secondary allylic alcohol . It is also related to or classified as hexahydronaphthalenes, 3-hydroxy carboxylic acid.
The molecule <smiles>C[C@@]1([C@@H](C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5[C@@]([C@@H](C(=N5)C=C1[N-]2)CCC(=O)O)(C)CC(=O)O)CC(=O)O)CCC(=O)O)C(=C3CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O.[Co]</smiles> is a metalloporphyrin that is sirohydrochlorin in which the four nitrogen atoms are bound to a central cobalt atom. It derives from a sirohydrochlorin. It is a conjugate acid of a cobalt-sirohydrochlorin(8-).
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])O[C@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of trans,octacis-decaprenylphospho-beta-D-arabinofuranose; major species at pH 7.3. It is a conjugate base of a trans,octacis-decaprenylphospho-beta-D-arabinofuranose.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3O[C@H]3[C@H](O)[C@@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]5CO)O[C@@H]4CO)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino nonasaccharide comprised of a backbone of beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosamine residues linked in sequence (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannosyl residue are also linked (1->2) and (1->6) beta-D-xylosyl and alpha-D-mannosyl residues respectively, while the D-GlcNAc residue distal to the reducing end has also linked (1->3) to it an alpha-L-fucosyl residue. It is also related to or classified as glucosamine oligosaccharide, amino nonasaccharide.
The molecule <smiles>COC1=C2C(=CC3=C1OCO3)OC=C(C2=O)C4=CC=CC=C4O</smiles> is a hydroxyisoflavone that is isoflavone substituted by a hydroxy group at position 2', a methoxy group at position 5 and a methylenedioxy group across positions 6 and 7 respectively. It has a role as a plant metabolite. It is a hydroxyisoflavone and a methoxyisoflavone. It derives from an isoflavone.
The molecule <smiles>COC1=CC=C(C=C1)/C=C/C(=O)OC</smiles> is an alkyl cinnamate obtained by the formal condensation of carboy group of 4-methoxycinnamic acid with methanol. It is a monomethoxybenzene and an alkyl cinnamate.
The molecule <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)C4=CC=C(C=C4)F)[C@@H](C)CO</smiles> is N-[[(4R,5R)-8-(1-cyclohexenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-4-fluoro-N-methylbenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C[C@@H](O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](NC(C)=O)C=O)C(O)=O</smiles> is aldehydo-N-acetylmuramic acid. Its functional parent is aldehydo-muramic acid. It is also related to or classified as N-acetylmuramic acid .
The molecule <smiles>C1C2(CN1CCC(F)(F)F)[C@H]([C@H](N2CC3=CN=CC=C3)CO)C4=CC=CC=C4</smiles> is [(2S,3S)-3-phenyl-1-(3-pyridinylmethyl)-6-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=C(C=C(C2=C1C(=O)C3=CC4=C([C@@H]([C@H](O4)O)CCO)C(=C3C2=O)O)O)O</smiles> is an optically active form of versiconal hemiacetal having 2S,3S-configuration. It is a conjugate acid of a (2S-3S)-versiconal hemiacetal(1-).
The molecule <smiles>C1CC(C1)CN(C[C@@H]2[C@@H]([C@@H](N2)CO)C3=CC=CC=C3)C(=O)C4=CC=C(C=C4)F</smiles> is N-(cyclobutylmethyl)-4-fluoro-N-[[(2S,3S,4R)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]benzamide. 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)OC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@@H]([C@H](O3)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O)O)O)O)O</smiles> is a branched mannopentaose consisting of three alpha-D-mannopyranosyl residues joined in sequence by (1->2) linkages, in which the hydroxy group at position 6 of the mannose at the reducing end has been by an alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl group.
The molecule <smiles>Cc1ccc(N)c(c1)[N+]([O-])=O</smiles> is A C-nitro compound in which the nitro compound is ortho to the amino group and meta to the methyl group of p-toluidine. Its functional parent is p-toluidine. It is also related to or classified as C-nitro compound.
The molecule <smiles>C[C@@](CCOP(=O)([O-])[O-])(CC(=O)[O-])OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of (R)-3,5-bisphosphomevalonic acid; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a (R)-3,5-bisphosphomevalonic acid.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O)OP(=O)(O)O</smiles> is a 2-amino-2-deoxy-D-glucopyranose 6-phosphate that has an alpha-configuration at the anomeric position. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from an alpha-D-glucosamine. It is a conjugate acid of an alpha-D-glucosamine 6-phosphate(1-).
The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O</smiles> is a uridine 5'-phosphate and a pyrimidine ribonucleoside 5'-diphosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of an UDP(3-).
The molecule <smiles>CN1C=[N+](C2=C1C(=O)NC(=N2)N(C)C)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O</smiles> is an organophosphate oxoanion that is the conjugate base of N(2),N(2),N(7)-trimethylguanosine 5'-phosphate. It is a conjugate base of a N(2),N(2),N(7)-trimethylguanosine 5'-phosphate.
The molecule <smiles>CCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 17 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12</smiles> is A pyrazole substituted at position 1 by a 2-cyano-1-cyclopentylethyl group and at position 3 by a pyrrolo[2,3-d]pyrimidin-4-yl group. Used as the phosphate salt for the treatment of patients with intermediate or high-risk myelofibrosis, including primary myelofibrosis, post-polycythemia vera myelofibrosis and post-essential thrombocythemia myelofibrosis. It has the role of antineoplastic agent. It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is also related to or classified as nitrile . It is also related to or classified as pyrazoles, pyrrolopyrimidine.
The molecule <smiles>Cc1c(N)cc(cc1N)[N+]([O-])=O</smiles> is A member of the class of amino-nitrotoluenes that is 2,6-diaminotoluene bearing a nitro substituent at position 4. It has the role of xenobiotic metabolite. It is also related to or classified as amino-nitrotoluene.
The molecule <smiles>C1=CC(=CC=C1C[C@H](C(=O)O)N)O</smiles> is an optically active form of tyrosine having D-configuration. It has a role as an Escherichia coli metabolite. It is a tyrosine and a D-alpha-amino acid. It is a conjugate base of a D-tyrosinium. It is a conjugate acid of a D-tyrosinate(1-). It is an enantiomer of a L-tyrosine. It is a tautomer of a D-tyrosine zwitterion.
The molecule <smiles>C(CC(=O)N[C@@H](CSC=O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N</smiles> is a S-acylglutathione in which the acyl group specified is formyl. It has a role as a human metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a conjugate acid of a S-formylglutathionate(1-).
The molecule <smiles>[C@@H](C(CCCCCCCCCCCCCCC)=O)(CO)NC(=O)CCCCCCCCCCCCCCCCC</smiles> is N-stearoyl-3-ketodihydrosphingosine. Its functional parent is octadecanoate. It is also related to or classified as N-acyl-3-ketodihydrosphingosine .
The molecule <smiles>CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C</smiles> is a member of the class of aminopyrimidines that is 2-ethylaminopyrimidine carrying methyl, butyl and dimethylaminosulfooxy substituents at posiitons 4, 5 and 6 respectively. It has a role as an androgen antagonist and an antifungal agrochemical. It is a secondary amino compound, a sulfamate ester, an aminopyrimidine and a pyrimidine fungicide.
The molecule <smiles>C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=O)OC2=O</smiles> is a cyclic dicarboxylic anhydride that is phthalic anhydride chlorinated at the 4-, 5-, 6- and 7-positions. It has a role as a cross-linking reagent and an allergen. It is a cyclic dicarboxylic anhydride and a tetrachlorobenzene. It derives from a phthalic anhydride.