mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(C)(C=C)C1=C(C2=CC=CC=C2N1)CC3=C[N+]4=C(CCC4)C(=O)N3</smiles> is a member of the class of indoles that is 1H-indole substituted by a 3-methylbut-1-en-3-yl group at position 2 and a (1-hydroxy-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-5-ium-3-yl)methyl group at position 3. It is a member of indoles, a pyrrolopyrazine, an organic cation and an organic hydroxy compound.
The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=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 a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of palmitoleic acid. It is an 11,12-saturated fatty acyl-CoA and a hexadecenoyl-CoA. It derives from a palmitoleic acid. It is a conjugate acid of a palmitoleoyl-CoA(4-).
The molecule <smiles>[C@H]1([C@]2(C(=CC=C(C1)C)C(=CC2=O)CC)C)O</smiles> is A sesquiterpenoid that is 8,8a-dihydroazulen-1(7H)-one substituted by an ethyl, methyl, hydroxy and methyl groups at positions 3, 6, 8S, and 8aR, respectively. It is a fungal metabolite isolated from Penicillium sp. SCS-KFD08 and Aspergillus aculeatus. It has the role of marine metabolite. It has the role of Aspergillus metabolite. It has the role of Penicillium metabolite.  It is also related to or classified as secondary alcohol . It is also related to or classified as sesquiterpenoid, carbobicyclic compound.
The molecule <smiles>CC[C@@H]1[C@@]([C@@H]([C@H]([C@H]([C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)N)C)O)(C)O</smiles> is a macrolide antibiotic that is erythromycin A in which the ketone group has been converted into the corresponding imine and then reduced to give the corresponding amino compound (the 9S diastereoisomer).
The molecule <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)S(=O)(=O)C4=CC=CC=C4</smiles> is [(8R,9S,10R)-6-(benzenesulfonyl)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>N[C@@H](CS/C(=N\O)/CC=1C=CC=CC1)C(=O)NCC(=O)O</smiles> is an S-conjugate in which the mercapto hydrogen of L-cysteinylglycine  has been replaced by an N-hydroxy-2-phenylethanimidoyl group. Its functional parent is L-cysteinylglycine. It is also related to or classified as N-hydroxyimidothioate . It is also related to or classified as dipeptide . It is also related to or classified as S-conjugate.
The molecule <smiles>CCCCCCCCCCCCC[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-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxypalmitic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a (R)-3-hydroxypalmitic acid. It is a conjugate acid of a (R)-3-hydroxypalmitoyl-CoA(4-).
The molecule <smiles>[H][C@@]12NC(=[NH2+])N[C@]11N(CCC1(O)O)C(=[NH2+])N[C@H]2COC(N)=O</smiles> is an iminium ion resulting from the protonation of the two imine groups of saxitoxin; major species at pH 7.3. It is a conjugate acid of saxitoxin. It is also related to or classified as iminium ion.
The molecule <smiles>CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCC[C@H](C[C@@H]([C@H](C)[NH3+])O)O)O)O)O</smiles> is an ammonium ion resulting from the protonation of the amino group of (2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol. Major species at pH 7.3. It is a conjugate acid of a (2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol.
The molecule <smiles>COC1=CC=C(C=C1)NC(=O)N2C[C@@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CCCC5</smiles> is (6S,7S,8S)-7-[4-(1-cyclopentenyl)phenyl]-8-(hydroxymethyl)-N-(4-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CNC</smiles> is 1-[(3R,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]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CC[C@H](C[C@]7([C@@H]([C@@H]([C@@]56[H])O)O)[H])O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of beta-muricholoyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-) .
The molecule <smiles>C1=C(OC=C1COP(=O)([O-])[O-])C[NH3+]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups and protonation of the amino group of [5-(aminomethyl)-3-furyl]methyl phosphate; major species at pH 7.3. It is a conjugate base of a [5-(aminomethyl)-3-furyl]methyl phosphate.
The molecule <smiles>C1=CC(=C(C=C1/C=C\\C2=CC(=CC(=C2)O)O)O)O</smiles> is a stilbenol that is cis-stilbene carrying four hydroxy substituents at positions 3, 5, 3', and 4'. It is a stilbenol and a polyphenol. It derives from a hydride of a cis-stilbene.
The molecule <smiles>CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)CCC=C(C)C</smiles> is an acyclic carotene that is lycopene having a cis-double bond at position 15. It has the role of antioxidant. It has the role of plant metabolite. It is also related to or classified as acyclic carotene.
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=CS3)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)C</smiles> is N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-thiophenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H](C(=O)[O-])NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C</smiles> is the carbohydrate acid derivative anion formed by loss of a proton from the carboxy group of N-acetyl-alpha-D-muramoyl-L-alanine; principal microspecies at pH 7.3. It is a conjugate base of a N-acetyl-alpha-D-muramoyl-L-alanine.
The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C(O)=O</smiles> is 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid. It has the role of bile acid metabolite. It is a conjugate acid of 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oate.  It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as 7alpha-hydroxy steroid . It is also related to or classified as hydroxy monocarboxylic acid, 12alpha-hydroxy steroid, 24-hydroxy steroid.
The molecule <smiles>Cl.NCCCC[C@H](NC(=O)OCC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1</smiles> is the hydrochloride salt of thiobenzyl benzyloxycarbonyl-L-lysinate. It is a substrate for a sensitive colorimetric assay for trypsin-like enzymes. It is also related to or classified as hydrochloride.
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](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@H](O4)O)NC(=O)C)O)O)CO)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 branched amino pentasaccharide comprising a linear tetrasaccharide chain of alpha-D-galactose, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-galactosamine residues linked sequentially (1->3), (1->4) and (1->6), to the beta-D-galactose residue of which is also linked (1->2) an alpha-L-fucose residue. It is an amino pentasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>[O]O[O-]</smiles> is ozonide. It is also related to or classified as triatomic oxygen, inorganic radical anion.
The molecule <smiles>NCCCC[C@H](NC(=O)OCC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1</smiles> is an L-lysine derivative that is L-lysine in which the amino group is replaced by a [(benzyloxy)carbonyl]amino group and the carboxy group is replaced by a (benzylsulfanyl)carbonyl group. It is a substrate for a sensitive colorimetric assay for trypsin-like enzymes. It is also related to or classified as carbamate ester, L-lysine derivative, thiocarboxylic ester, primary amino compound, benzyl ester.
The molecule <smiles>[H][C]=O</smiles> is an organic radical derived from formaldehyde. Its functional parent is formaldehyde. It is also related to or classified as organic radical.
The molecule <smiles>O([C@@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)NC([H])=O)C)O)[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)NC([H])=O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)NC([H])=O)O)O</smiles> is an amino trisaccharide consisting of three N-formyl-alpha-D-perosamine residues linked sequentially (1->2). It is also related to or classified as amino trisaccharide.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCC/C=C/C(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,8R)-8-hydroxynon-2-enoic acid with ascarylopyranose (the alpha anomer). It is a major component of the dauer pheromone, used by the nematode Caenorhabditis elegans as a population-density signal to promote entry into an alternate larval stage, the nonfeeding and highly persistent dauer diapause, and also synergises with ascr#2, ascr#4, and ascr#8 in male attraction. It has a role as a Caenorhabditis elegans metabolite and a pheromone. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,8R)-8-hydroxynon-2-enoic acid. It is a conjugate acid of an ascr#3(1-).
The molecule <smiles>[Yb]</smiles> is ytterbium. It is also related to or classified as lanthanoid atom . It is also related to or classified as f-block element atom.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4CCCCC4</smiles> is N-[(3S,9R,10S)-9-[[[cyclohexyl(oxo)methyl]-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O[C@](CN1NC=NC1=S)(C1=CC=C(F)C=C1F)C(F)(F)C1=CC=C(OC2=CC=C(C=C2)C#N)C=N1</smiles> is the (S)-enantiomer of fluoxytioconazole (thione). It is also related to or classified as 4-({6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(5-sulfanylidene-2,5-dihydro-1H-1,2,4-triazol-1-yl)propyl]pyridin-3-yl}oxy)benzonitrile .
The molecule <smiles>C1[C@@]2([C@@]([C@@]3([C@@](C1)(CC(CC3)=O)[H])C)([C@H](C[C@@]4([C@@](CC[C@@]24[H])([H])C(CO)=O)C)O)[H])[H]</smiles> is definition: A 3-oxo-5alpha-steroid formed from corticosterone by reduction across the C4-C5 double bond. Its functional parent is corticosterone. It is also related to or classified as 3-oxo-5alpha-steroid .
The molecule <smiles>C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)C.C1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)S(=O)(=O)[O-]</smiles> is the bisbenzenesulfonate salt of atracurium. It has a role as a nicotinic antagonist and a muscle relaxant. It is a quaternary ammonium salt and an organosulfonate salt. It contains an atracurium.
The molecule <smiles>Cc1nc2CCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc3-c2[nH]1</smiles> is the amide resulting from the formal condensation of 4-[(biphenyl-2-ylcarbonyl)amino]benzoic acid with the benzazepine nitrogen of 2-methyl-1,4,5,6-tetrahydroimidazo[4,5-d][1]benzazepine. It is an antagonist for two of the three types of arginine vasopressin (AVP) receptors, V1a and V2. It is used as its hydrochloride salt for the treatment of hyponatraemia (low blood sodium levels) caused by syndrome of inappropriate antidiuretic hormone (SIADH). It has the role of aquaretic. It has the role of vasopressin receptor antagonist. It is also related to or classified as benzazepine .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)NCCO</smiles> is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of docosanoic acid. It is a N-(saturated fatty acyl)ethanolamine and a N-(long-chain-acyl)ethanolamine. It derives from a docosanoic acid.
The molecule <smiles>CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(C[C@H](C4=C3C(=O)C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)C)CO)O</smiles> is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a metabolite and a plant metabolite. It is a tetrol, a cyclic terpene ketone and a pentacyclic triterpenoid.
The molecule <smiles>C1(C2=CC=C(O)C=C2)=C(/C(=C/C3=CC(C(=O)C=C3)=O)/OC1=O)[O-]</smiles> is (2Z)-2-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methylidene]-4-(4-hydroxyphenyl)-5-oxo-2,5-dihydrofuran-3-olate. Its functional parent is aspulvinone E(1-). It is also related to or classified as organic anion.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#20. It derives from an oscr#20. It is a conjugate acid of an oscr#20-CoA(4-).
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4([C@H](C[C@@]6([C@]7(CC[C@H](C[C@@]7(CC[C@@]56[H])[H])O)C)[H])O)C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of allodeoxycholoyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-) .
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=C(OC4=CC(=O)C=C(C4=C3)O)C5=CC(=C(C=C5)[O-])O)CO)O)O)O)O)O</smiles> is an organic anion obtained by deprotonation of the 5 and 7 positions of cyanidin 3-O-[beta-D-xylosyl-(1->2)-beta-D-galactoside]. It derives from a cyanidin cation. It is a conjugate base of a cyanidin 3-O-[beta-D-xylosyl-(1->2)-beta-D-galactoside].
The molecule <smiles>[Np]</smiles> is neptunium atom. It is also related to or classified as actinoid atom . It is also related to or classified as f-block element atom.
The molecule <smiles>[Se-][C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is major microspecies at pH 7.3. It is also related to or classified as organoselenium compound.
The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O)O</smiles> is a ribonucleoside triphosphate oxoanion arising from deprotonation of three of the four triphosphate OH groups of cytidine 5'-triphosphate; major species at pH 7.3. It is a conjugate base of a CTP.
The molecule <smiles>CC(=C)C1CCC(C)=CC1O</smiles> is isopiperitenol. It has the role of volatile oil component. It is also related to or classified as p-menthane monoterpenoid.
The molecule <smiles>[Pu]</smiles> is plutonium atom. It is also related to or classified as actinoid atom . It is also related to or classified as f-block element atom.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4([C@H](C[C@@]6([C@]7(CC[C@H](C[C@@]7(C[C@H]([C@@]56[H])O)[H])O)C)[H])O)C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of allocholoyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H]([C@H](CCCCCCCCCCCCCC)O)O)O</smiles> is an inositol phosphophytoceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It is a conjugate base of an Ins-1-P-Cer(t18:0/2-OH-24:0).
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC(=C(C=C4)O)O)O)O)O)O</smiles> is a quercetin O-glycoside that is quercetin attached to a alpha-D-rhamnopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a metabolite. It is an alpha-D-rhamnoside, a monosaccharide derivative, a tetrahydroxyflavone, a quercetin O-glycoside and a member of flavonols. It derives from an alpha-D-rhamnose.
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,9R,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>C1[C@@]2([C@@]([C@@]3([C@@](C1)(CC(CC3)=O)[H])C)([C@H](C[C@@]4([C@@](CC[C@@]24[H])([H])C(CO)=O)C=O)O)[H])[H]</smiles> is A 3-oxo-5alpha-steroid formed from aldosterone by reduction across the C4-C5 double bond. Its functional parent is aldosterone. It is also related to or classified as 3-oxo-5alpha-steroid .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC</smiles> is a triacylglycerol 46:0 in which the acyl groups at positions 1, 2 and 3 are specified as dodecanoyl, hexadecanoyl and octadecanoyl respectively. It has a role as a Papio hamadryas metabolite. It is a triacylglycerol 46:0 and a triacyl-sn-glycerol.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion obtained by deprotonation of two of the three diphosphate OH groups of adenosine 5'-diphosphate. It is a conjugate acid of ADP(3-). It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCCC(O)(CC(O)=O)C(O)=O</smiles> is A dicarboxylic acid that is malic acid (2-hydroxysuccinic acid) in which the hydrogen at position 2 is substituted by a propyl group. Its functional parent is succinic acid.  It is also related to or classified as 2-hydroxy carboxylic acid . It is also related to or classified as dicarboxylic acid, 3-hydroxy carboxylic acid.
The molecule <smiles>O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O</smiles> is an anthocyanin cation consisting of cyanidin having a 6-O-malonyl-beta-D-glucosyl residue attached at the 3-hydroxy position. Its functional parent is cyanidin cation. It is also related to or classified as beta-D-glucoside . It is also related to or classified as anthocyanin cation .
The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@]2(C[C@@H](C1)O)[H])[H])(CC[C@]4([H])[C@@H](CCC([O-])=O)C)[H])C)O)[H])C</smiles> is A bile acid anion that is the conjugate base of allodeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as bile acid anion.
The molecule <smiles>C1C[C@H](NC1)C(=O)N</smiles> is the carboxamide derivative of L-proline. It is an amino acid amide, a pyrrolidinecarboxamide and a L-proline derivative. It is a conjugate base of a (2S)-2-carbamoylpyrrolidin-1-ium.
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=C(C=C3)OC</smiles> is (3R,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-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>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,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC(C(C(C(C(CO)O)O)O)(OC)OC)OC</smiles> is a tetrol that is hexane-1,2,3,4-tetrol carrying two methoxy substituents at both position 5 and position 6. It is a ketal and a tetrol.
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,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Oc1ccc(c(O)c1)-c1coc2cc([O-])ccc2c1=O</smiles> is A flavonoid oxoanion obtained by deprotonation of the 7-hydroxy group of 2'-hydroxydaidzein. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of anti-inflammatory agent. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC([O-])=O)C)[H])C)O)[H])C</smiles> is A bile acid anion that is the conjugate base of allocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as bile acid anion.
The molecule <smiles>CC(C)CCC/C(=C/CC/C(=C/CC/C(=C\\CCC(C)CCOP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O)O)O)/C)/C)/C</smiles> is an organophosphate oxoanion arising from deprotonation of the carboxy and phosphate groups of archaeal dolichyl beta-D-glucuronosyl-(1->4)-alpha-D-glucosyl phosphate; major species at pH 7.3. Dolichol used by archaea is is generally much shorter (C55-C60) than that used by eukaryotes and may have additional saturation positions in the chain. It is an organophosphate oxoanion and a carbohydrate acid derivative anion. It derives from an archaeal dolichol.
The molecule <smiles>[Se-][C@@H]1O[C@@H]([C@H](O)[C@@H]([C@H]1O)O)CO</smiles> is major microspecies at pH 7.3. It is also related to or classified as organoselenium compound.
The molecule <smiles>CC(C)C1CCC(C)CC1O</smiles> is any secondary alcohol that is one of the eight possible diastereoisomers of 5-methyl-2-(propan-2-yl)cyclohexan-1-ol. It has the role of volatile oil component.  It is also related to or classified as secondary alcohol . It is also related to or classified as p-menthane monoterpenoid.
The molecule <smiles>CN(C)CCC(c1ccc(Br)cc1)c1ccccn1</smiles> is pheniramine in which the hydrogen at position 4 of the phenyl substituent is substituted by bromine. A histamine H1 receptor antagonist, brompheniramine is used (commonly as its maleate salt) for the symptomatic relief of allergic conditions, including rhinitis and conjunctivitis. It has the role of H1-receptor antagonist. It has the role of anti-allergic agent.  It is also related to or classified as organobromine compound . It is also related to or classified as pyridines.
The molecule <smiles>C1C(NC2=C(N1)N=C(NC2=O)N)C(=O)[O-]</smiles> is the monocarboxylic acid anion obtained via deprotonation of the carboxy group of 5,6,7,8-tetrahydropterin-6-carboxylic acid; major species at pH 7.3.
The molecule <smiles>[Cm]</smiles> is curium atom. It is also related to or classified as actinoid atom . It is also related to or classified as f-block element atom.