mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)CC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A neoglycosphingolipid that is a synthesized C-glycosyl analogue of myelin-derived galactosylceramide (Mye-GalCer). It is also related to or classified as C-glycosyl compound, neoglycosphingolipid.
The molecule <smiles>[Zn++]</smiles> is zinc(2+). It has the role of cofactor. It has the role of human metabolite. It is also related to or classified as monoatomic dication . It is also related to or classified as divalent metal cation, zinc cation.
The molecule <smiles>Oc1cccc2c(O)cc(nc12)C([O-])=O</smiles> is A quinolinemonocarboxylate that is the conjugate base of xanthurenic acid, obtained by deprotonation of the carboxy group. It has the role of animal metabolite. It is also related to or classified as quinolinemonocarboxylate.
The molecule <smiles>O1CC(C(=O)C=2C1=CC(O)=C(OC)C2)C3=CC=C(O)C=C3</smiles> is Dihydroglycitein. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CC(=O)NC1=CC=C(C=C1)CC(=O)O</smiles> is Actarit. It is also related to or classified as anilide . It is also related to or classified as acetamides.
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO</smiles> is A sphing-4-enine in which the double bond is trans. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as sphing-4-enine .
The molecule <smiles>CC(C)(C)C#C/C=C/C[NH+](C)CC1=CC=CC2=CC=CC=C21</smiles> is an organic cation that is the conjugate acid of terbinafine, obtained by protonation of the amino group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a terbinafine.
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[C@H](CO)C(=O)[O-])O)O)O)O)O)O)O</smiles> is a carbohydrate acid derivative anion that is the conjugate base of 2-O-[alpha-D-glucosyl-(1->6)-alpha-D-glucosyl]-D-glyceric acid arising from deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a carbohydrate acid derivative anion. It is a conjugate base of a 2-O-[alpha-D-glucosyl-(1->6)-alpha-D-glucosyl]-D-glyceric acid.
The molecule <smiles>CC1=CC2=C(C(=C1)O)C(C3=C(C=C(C(C=4C(=CC(=C5C4C(C=6C=C(C)C=C(C6C5=O)O)=O)O)O)=C3C2=O)O)O)=O</smiles> is skyrin. Its functional parent is emodin. It is also related to or classified as trihydroxyanthraquinone, biaryl.
The molecule <smiles>[Br-].O[C@@H]1[C@@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(C[C@H](O)[C@@H](N5CCOCC5)C4)[H])C)(CC2)[H])[H])(C[C@@]1([N+]6(CCCC6)CC=C)[H])[H])C</smiles> is 17-Desacetyl-rocuronium. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>[NH3+]CCC[NH2+]CCCC[NH2+]CCC[NH3+]</smiles> is an ammonium ion obtained by the protonation of all four amino groups of spermine. It has the role of human metabolite. It has the role of fundamental metabolite. It is a conjugate acid of spermine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C(O)(C1=C(C=C(C=C1)C)C2=NC(C(N2)=O)(C(C)C)C)=O</smiles> is A racemate comprising equimolar amounts of the R- and S- enantiomers of 6-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-p-toluic acid. It is the minor component of the herbicide imazamethabenz. It is also related to or classified as racemate.
The molecule <smiles>O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=C7C8=CC(OC(C8CC7=CC6C5C[C@@H]4CC3)(C)C)(C)C)C)(CC[C@@]29O[C@@H]1C(O9)(C)C)C</smiles> is Shearinine A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>Oc1cc(O)cc(O)c1</smiles> is A benzenetriol with hydroxy groups at position 1, 3 and 5. It has the role of algal metabolite. It is also related to or classified as phenolic donor . It is also related to or classified as benzenetriol.
The molecule <smiles>CN(CC(O)=O)C(N)=N</smiles> is A glycine derivative having methyl and amidino groups attached to the nitrogen. It has the role of geroprotector. It has the role of nutraceutical. It has the role of neuroprotective agent. It has the role of mouse metabolite. It has the role of human metabolite. It is a conjugate acid of creatinate. It is also related to or classified as glycine derivative, guanidines.
The molecule <smiles>C(COP(=O)(O)OC[C@@H](C(=O)O)N)N=C(N)NP(=O)(O)O</smiles> is a phosphoramide consisting of L-lombricine having a phospho group attached to the guanidine. It derives from a L-lombricine. It is a conjugate acid of a N-phosphonato-L-lombricine(2-). It is an enantiomer of a N-phospho-D-lombricine.
The molecule <smiles>O=CC(CCCCCC)C</smiles> is 2-Methyloctanal. It is also related to or classified as saturated fatty aldehyde . It is also related to or classified as 2-methyl-branched fatty aldehyde .
The molecule <smiles>S(OC[C@H]1OC(OC[C@H]2O[C@H](O)[C@H](NC(=O)C)[C@@H](OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3OC4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1OC5O[C@@H]([C@H](O)[C@H](O)[C@H]5O)CO)(O)(=O)=O</smiles> is [(2R,3S,4R,5R)-5-Acetamido-6-[[(2R,3R,4R,5R,6S)-5-acetamido-4-[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>CC12CC3CC(C1)(CC(C3)(C2)N)C.Cl</smiles> is a hydrochloride obtained by reaction of memantine with one equivalent of hydrochloric acid. A low to moderate affinity uncompetitive (open-channel); NMDA receptor antagonist which binds preferentially to the NMDA receptor-operated cation channels. It has a role as an antidepressant, an antiparkinson drug, a dopaminergic agent, a neuroprotective agent and a NMDA receptor antagonist. It contains a memantinium(1+).
The molecule <smiles>O=c1[nH]cnc2nc[nH]c12</smiles> is A purine nucleobase that consists of purine bearing an oxo substituent at position 6. It has the role of fundamental metabolite. Its functional parent is adenine.  It is also related to or classified as purine nucleobase . It is also related to or classified as oxopurine, nucleobase analogue.
The molecule <smiles>CCOC(=O)CN1C2=C(C=C(C=C2)S(=O)(=O)NC3=C(C=CC(=C3)Cl)OC)OC1=O</smiles> is 2-[6-[(5-chloro-2-methoxyphenyl)sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid ethyl ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>C(/C=C\CCCCC)/C=C\C=C\C=C\[C@H]([C@@H](O)CCCC(=O)OC)SC[C@H](N)C(=O)O</smiles> is the methyl ester of leukotriene E4, the esterified acid group being the one forming position 1 of the icosatetraenyl chain. Leukotriene E4 methyl ester is a more lipid-soluble form of leukotriene E4. Its functional parent is leukotriene E4. It is also related to or classified as leukotriene . It is also related to or classified as methyl ester .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O)O</smiles> is a mannosylinositol phosphorylceramide compound having an inositol 1-phosphoryl group attached to the mannose residue and a tetracosanoyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a Man-beta1-2-Ins-1-P-Cer(d18:0/2-OH-24:0). It is a conjugate acid of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(d18:0/2-OH-24:0)(2-).
The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)ccc2c1occ(-c1ccc(O)cc1)c2=O</smiles> is A hydroxyisoflavone that is  isoflavone substituted by hydroxy groups at positions 7 and 4' and a beta-D-glucopyranosyl residue at position 8 via a C-glycosidic linkage. It has the role of autophagy inducer. It has the role of ferroptosis inhibitor. It has the role of antioxidant. It has the role of antipyretic. It has the role of anti-inflammatory agent. It has the role of plant metabolite. It has the role of cardioprotective agent. Its functional parent is isoflavone. It is a conjugate acid of puerarin(1-). It is also related to or classified as C-glycosyl compound, hydroxyisoflavone.
The molecule <smiles>ClC(CCCCCCCCCC(O[C@@H]1OC[C@@H](O)[C@H]([C@@H]1O)O[C@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H]([C@@H]2O)O)C(O)C(=O)NC(C(=O)NC3C(=O)NC(C(=O)NC(C(=O)N/C(/C(=O)N[C@@H](CCC(=O)N)C(NCC(N(C(C(N[C@@H](C(OC3C)=O)CCC(=O)N)=O)C(O[C@H]4O[C@H]([C@H](O)[C@H]([C@H]4O)O)CO)C)C)=O)=O)=C\C)C(O)C5=CC=C(O)C=C5)C(O)C)C(O)C)CCC</smiles> is Balticidin B. It is also related to or classified as glycoside . It is also related to or classified as cyclodepsipeptide .
The molecule <smiles>NC1=C2NC(=O)NC2=NC(=O)N1</smiles> is an oxopurine that is adenine bearing two oxo substituents at positions 2 and 8. It has the role of nephrotoxic agent. It has the role of mammalian metabolite. It has the role of human urinary metabolite. Its functional parent is adenine. It is also related to or classified as 6-aminopurines . It is also related to or classified as oxopurine.
The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COS(O)(=O)=O</smiles> is A steroid sulfate obtained by the formal condensation of hydroxy group at position 21 of cortisol with sulfuric acid. It has the role of human metabolite. It is a conjugate acid of cortisol 21-sulfate(1-). It is also related to or classified as tertiary alpha-hydroxy ketone .    It is also related to or classified as 11beta-hydroxy steroid .  It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as steroid sulfate, cortisol ester, 17alpha-hydroxy steroid, 20-oxo steroid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCC)O</smiles> is a ceramide that is the N-tetracosanoyl derivative of C17-sphingosine. It is a N-acylheptadecasphingosine, a Cer(d41:1) and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a C17 sphingosine(1+) and a tetracosanoic acid.
The molecule <smiles>[H][C@@]1(NC[C@H](C(C)C)[C@@H]1CC(O)=O)C(O)=O</smiles> is dihydrokainic acid. Its functional parent is kainic acid. It is also related to or classified as dicarboxylic acid.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a triacylglycerol 50:2 in which the acyl groups at positions 1, 2 and 3 are specified as linoleoyl, oleoyl and isoheptadecanoyl respectively. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a triacyl-sn-glycerol, a triacylglycerol 53:3 and a linoleoyl containing 1,2,3-triacyl-sn-glycerol.
The molecule <smiles>[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O</smiles> is A 3-oxo Delta(4)-steroid that is progesterone which has been oxidised to introduce a double bond between positions 1 and 2. Its functional parent is progesterone.  It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as 20-oxo steroid.
The molecule <smiles>O=C([O-])[C@@H]([N+](C)(C)C)CCC1=CC(OC)=C(O)C(=C1)OC</smiles> is Solorinin. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>[H][C@]1(CC=C(C)C=C1)[C@H](C)CCC=C(C)C</smiles> is the enantiomer of zingiberine. It is also related to or classified as sesquiterpene . It is also related to or classified as cyclohexadiene .
The molecule <smiles>O1C(CC(=O)C2=C1C=CC(OC)=C2)C3=CC=CC=C3</smiles> is 6-Methoxyflavanone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C(O)(C1=C(C=C(C=C1)C)C2=NC(C(N2)=O)(C(C)C)C)=O</smiles> is an imidazolone that is 1,5-dihydro-4H-imidazol-4-one which is substituted at position 2 by a 2-carboxy-5-methylphenyl group, and at position 5 by methyl and isopropyl groups. It is also related to or classified as imidazolone, benzoic acids.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(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]-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1C(C=CC=2C=3N(C4=C(C(=O)C3C(O)=CC12)C=CC(O)=C4OC)C)(C)C</smiles> is Citracridone I. Its functional parent is acridone. It is also related to or classified as acridines.
The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(O)ncnc12</smiles> is an inosine phosphate having a monophosphate group located at the 3'-position. It is also related to or classified as inosine phosphate, purine ribonucleoside 3'-monophosphate.
The molecule <smiles>Cl[Ni-](Cl)Cl</smiles> is trichloronickelate(1-). It is also related to or classified as nickel coordination entity, perchlorometallate anion.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O</smiles> is an organophosphate oxoanion arising from deprotonation of three of the four free triphosphate OH groups of farnesyl triphosphate; major species at pH 7.3. It is a conjugate acid of farnesyl triphosphate(4-). It is also related to or classified as organophosphate oxoanion.
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 hydroxydocosahexaenoic acid that consists of (4Z,8E,10Z,13Z,16Z,19Z)-docosahexaenoic acid bearing an additional 7-hydroxy substituent. It has the role of human xenobiotic metabolite. It is a conjugate acid of (4Z,8E,10Z,13Z,16Z,19Z)-7-hydroxydocosahexaenoate. It is also related to or classified as hydroxydocosahexaenoic acid.
The molecule <smiles>CCCCC(=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</smiles> is an acyl-CoA(4-) that is the tetranion of pentanoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is an acyl-CoA(4-) and a short chain fatty acyl-CoA(4-). It is a conjugate base of a pentanoyl-CoA.
The molecule <smiles>CC(C)NC[C@@H](C1=CC(=CC(=C1)O)O)O</smiles> is a 5-[1-hydroxy-2-(isopropanylamino)ethyl]benzene-1,3-diol that is the (R)-enantiomer of orciprenaline. It is a conjugate base of a (R)-orciprenaline(1+). It is an enantiomer of a (S)-orciprenaline.
The molecule <smiles>C(OC)(C1=C(C=CC(=C1)C)C2=N[C@](C(N2)=O)(C(C)C)C)=O</smiles> is A methyl 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoate in which the chiral centre has S configuration. Its functional parent is 6-[(4S)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluic acid. It is also related to or classified as methyl 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoate .
The molecule <smiles>NC(=N)NCCS(O)=O</smiles> is hypotaurocyamine. Its functional parent is hypotaurine.  It is also related to or classified as organosulfinic acid . It is also related to or classified as guanidines.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CNC</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(3S,9S,10R)-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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COCCOCCOCCOC</smiles> is a polyether that consists of dodecane in which the carbon atoms at positions 2, 5, 8 and 11 are replaced by oxygen atoms. It has a role as a solvent.
The molecule <smiles>O1CC=2C(CC1)=CC(O)=C(O)C2C3=CC(OC)=C(O)C=C3</smiles> is 1-(3-Methoxy-4-hydroxy)-phenyl-6,7-dihydroxy-isochroman. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](OP(O)(O)=O)[C@@H](CO)O1</smiles> is A deoxyguanosine phosphate having a monophosphate group located at the 3'-position. It is also related to or classified as deoxyguanosine phosphate, purine 2'-deoxyribonucleoside 3'-monophosphate.
The molecule <smiles>COc1ccc(cc1)C1Sc2ccccc2N(CCN(C)C)C(=O)C1OC(C)=O</smiles> is A lactam that is 2,3-dihydro-1,5-benzothiazepin-4(5H)-one in which positions 2 and 3 are substituted by 4-methoxyphenyl and acetoxy, respectively, while the hydrogen attached to the nitrogen is substituted by a 2-(dimethylamino)ethyl group. It is also related to or classified as lactam .  It is also related to or classified as acetate ester . It is also related to or classified as aromatic ether, benzothiazepine, tertiary amino compound.
The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COC(C)=O</smiles> is cortisol 21-acetate. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as cortisol ester.
The molecule <smiles>CSCCC(C(C(=O)[O-])O)C(=O)[O-]</smiles> is a 3-(omega-methylthio)alkylmalate(2-) obtained by deprotonation of both carboxy groups of 3-(2-methylthioethyl)malic acid; major species at pH 7.3. It is a conjugate base of a 3-(2-methylthioethyl)malic acid.
The molecule <smiles>C[C@@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O</smiles> is dianion of dTDP-4-dehydro-6-deoxy-L-mannose arising from deprotonation of both free OH groups of the diphosphate. It has the role of human metabolite. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>C1=CC=C(C=C1)C2=[O+]C3=CC=CC=C3C=C2</smiles> is a member of the class of chromenyliums that is chromenylium with a phenyl substituent at position 2. It derives from a chromenylium.
The molecule <smiles>O1C(CC(=O)C2=C1C(OC)=C(O)C=C2O)C3=CC=CC=C3</smiles> is Dihydrowogonin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>ON=N[O-]</smiles> is hyponitrite(1-). It is a conjugate acid of hyponitrite(2-). It is also related to or classified as nitrogen oxoanion.
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)S(=O)(=O)C3=CC=CS3</smiles> is N-[[(3S,9R,10S)-16-(dimethylamino)-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-9-yl]methyl]-N-methyl-2-thiophenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>S([C@H]([C@@H]1[C@@]2([C@@H](CC1)/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)C)C)CCC(O)(CCC)CCC</smiles> is 26,27-diethyl-1alpha,25-dihydroxy-22-thiavitamin d3 / 26,27-diethyl-1alpha,25-dihydroxy-22-thiacholecalciferol. It is also related to or classified as organic molecular entity.
The molecule <smiles>C(OC)(C1=C(C=CC(=C1)C)C2=N[C@@](C(N2)=O)(C(C)C)C)=O</smiles> is A methyl 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoate in which the chiral centre has R configuration. Its functional parent is 6-[(4R)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluic acid. It is also related to or classified as methyl 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoate .
The molecule <smiles>O=C(O)/C=C/C/C=C/C=C/C=C\C=C\C=C/C=C/C=C/C=C\C=C\C=C(\C(=O)C)/C</smiles> is 2-Dehydro-3-deoxylaetiporic acid A. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>O(C1=CC(CC)=CC(OC)=C1O)C</smiles> is 4-Ethyl-2,6-dimethoxyphenol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>O1[C@H](C[C@@H](C2=C1C=C(OC)C=C2)/C=C/C3=CC=C(O)C=C3)C4=CC=C(O)C=C4</smiles> is 4'-Hydroxy-4-(4-hydroxystyryl)-7-methoxyflavan. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>COC1=CC=CC(=C1O)C(=O)O</smiles> is benzoic acid substituted with a hydroxy group at position C-2 and a methoxy group at position C-3. It has a role as a metabolite.
The molecule <smiles>C1=C2C(=C3C=C(C(=O)C(=C3OC2=C(C(=C1Br)[O-])Br)Br)Br)C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)C(=O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of 2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid. It is used in the hematoxylin phloxine saffron (HPS) stain, stains paneth cell granules in Lendrum's phloxine-tartrazine method, and can be used to demonstrate alcoholic hyaline. It has a role as a histological dye and a fluorochrome. It contains a 2',4',5',7'-tetrabromo-2,3,4,5-tetrachlorofluorescein(2-).
The molecule <smiles>Nc1ccc2[nH]ccc2c1</smiles> is an indolamine carrying an amino group at position 5. It is also related to or classified as indolamine .
The molecule <smiles>ON=NO</smiles> is hyponitrous acid. It is a conjugate acid of hyponitrite(1-). It is also related to or classified as nitrogen oxoacid.
The molecule <smiles>C(CCCCCCCCCCCC(C(C(C(N)CO)O)O)O)CCC</smiles> is A tetrol that is 2-aminoicosane with the four hydroxy substituents located at position 1, 3, 4 and 5. It has the role of plant metabolite. It is also related to or classified as amino alcohol, tetrol.
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=NC=C3</smiles> is 4,4,4-trifluoro-N-[(3S,9R,10R)-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]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(OC)(C1=C(C=CC(=C1)C)C2=NC(C(N2)=O)(C(C)C)C)=O</smiles> is A methyl ester resulting from the formal condensation of the carboxy group of 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid with methanol. Its functional parent is 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid.  It is also related to or classified as methyl ester . It is also related to or classified as imidazolone.
The molecule <smiles>O=C1OC2=CC=CC=C2C=C1</smiles> is A chromenone having the keto group located at the 2-position. It has the role of fluorescent dye. It has the role of plant metabolite. It has the role of human metabolite. It is also related to or classified as coumarins.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@H](O)C[C@]12C)C(=O)CO</smiles> is A 21-hydroxy steroid that consists of pregn-4-ene substituted by hydroxy groups at positions 11 and 21 and oxo groups at positions 3 and 20. Corticosterone is a 21-carbon steroid hormone of the corticosteroid type produced in the cortex of the adrenal glands. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as primary alpha-hydroxy ketone .   It is also related to or classified as 11beta-hydroxy steroid .  It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as C21-steroid . It is also related to or classified as glucocorticoid, 21-hydroxy steroid, 20-oxo steroid.
The molecule <smiles>CCC(C1=CC=CC=C1)C(=O)O</smiles> is a monocarboxylic acid that is butyric acid substituted by a phenyl group at position 2. It has a role as a human xenobiotic metabolite. It is a monocarboxylic acid and a member of benzenes. It derives from a butyric acid.
The molecule <smiles>COC=1C=CC(=C(C1)C2=CC=C(C=C2)\N=C(\C3=CC=NC=C3F)/O)OC</smiles> is synta66 is an inhibitor of store-operated calcium entry channel Orai, which forms the pore of the CRAC channel, and used for the research of neurological disease. It is also related to or classified as organic molecular entity.