mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)CC(=O)/C=C/C2=CC=C(C=C2)O)O</smiles> is a beta-diketone that is methane in which two of the hydrogens are substituted by 4-hydroxycinnamoyl groups. It has a role as a metabolite and an EC 3.2.1.1 (alpha-amylase) inhibitor. It is a beta-diketone, a polyphenol, an enone and a diarylheptanoid. It derives from a 4-coumaric acid.
The molecule <smiles>[C@@]12([C@]3([C@](CC[C@@]1(C[C@@](CC2)(C)C4CO4)[H])(C(CCC3)=C)C)[H])C</smiles> is A tricyclic diterpenoid that is dolabradiene in which vinyl substituent has undergone oxidation to give the corresponding epoxide. Its functional parent is dolabradiene. It is also related to or classified as epoxide . It is also related to or classified as olefinic compound, tricyclic diterpenoid.
The molecule <smiles>CCCCCCCC\C=C/CCCCCC([O-])=O</smiles> is A hexadecenoate that is the conjugate base of (7Z)-hexadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hexadecenoate .
The molecule <smiles>OC12[C@@]([C@](CC1)([C@@](O)([C@H](O[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)CCC(O)(C)C)C)[H])(CC[C@@]4([C@@]5([C@@](C[C@@H](O)[C@H](O)C5)(C(=O)C=C24)[H])C)[H])C</smiles> is 2,3,14,20,25-pentahydroxy-6-oxocholest-7-en-22-yl hexopyranoside. It is also related to or classified as alpha-D-galactoside . It is also related to or classified as steroid saponin.
The molecule <smiles>CC(=O)N[C@@H](CC1=CN=CN1C)C(=O)O</smiles> is an N-acetyl-L-amino acid that is N-acetyl-L-histidine carrying a methyl substituent at position 3 on the imidazole ring. It has a role as a human blood serum metabolite. It is a N-acetyl-L-amino acid and a L-histidine derivative. It is a conjugate acid of a N-acetyl-3-methyl-L-histidinate.
The molecule <smiles>NC(Cc1cc(I)c(Oc2cc(I)c(OS(O)(=O)=O)c(I)c2)c(I)c1)C(O)=O</smiles> is an iodothyronine having iodo substituents in the 3-, 3'-, 5- and 5'-positions and a sulfate group attached to the phenol function. Its functional parent is thyroxine. It is a conjugate acid of thyroxine sulfate(1-). It is also related to or classified as iodothyronine.
The molecule <smiles>O=C(O)C[C@@H](O)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 Laetiporic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>NC[C@H](N)C([O-])=O</smiles> is 3-amino-L-alaninate. Its functional parent is propionate. Its functional parent is L-alaninate. It is also related to or classified as 3-aminoalaninate .
The molecule <smiles>[C@@]12([C@]3([C@](CC[C@@]1(C[C@@](CC2)(C)C4CO4)[H])(C([C@H](CC3)O)=C)C)[H])C</smiles> is A tricyclic diterpenoid that is 15,16-epoxydolabrene in which the pro-S hydrogen at position 3 has been replaced by a hydroxy group. Its functional parent is 15,16-epoxydolabrene. It is also related to or classified as secondary allylic alcohol . It is also related to or classified as epoxide . It is also related to or classified as tricyclic diterpenoid.
The molecule <smiles>O([C@@H]1[C@@]([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@@H]6O[C@@H]([C@H](O)[C@H](O[C@@H]7O[C@H]([C@H](O)[C@@H](O)[C@H]7O)C)[C@H]6O[C@@H]8O[C@H](C(OC9OC[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@H]8O)C)C)=O)[H])=CC3)C)(CC2)C)[H])(CC1)C)[H])(C)C=O)[C@@H]%10O[C@@H]([C@@H](O)[C@H](O)[C@H]%10O[C@@H]%11O[C@@H]([C@H](O)[C@H](O)[C@H]%11O)CO)C(O)=O</smiles> is Goyasaponin I. It is also related to or classified as pentacyclic triterpenoid, triterpenoid saponin.
The molecule <smiles>CC(C)COC(=O)C</smiles> is the acetate ester of isobutanol. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an isobutanol.
The molecule <smiles>C[C@@H]1OC(OC[C@@H](O)[C@H](O)[C@H](OC2O[C@H](CO)[C@@H](OC3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](OC3O[C@H](CO)[C@H](O)[C@H](OC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3NC(C)=O)[C@H]2NC(C)=O)[C@H](CO)NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an oligosaccharide derivative consisting of -D-GalNAc-ol at the reducing end with a D-GalNAc-(1->3)-D-GalNAc-(1->3)-[D-GalNAc-(1->2)-L-Fuc-(1->4)]-D-GlcNAc moiety attached via a (1->3)-linkage and a L-Fuc residue attached via a (1->6)-linkage. It is also related to or classified as oligosaccharide derivative.
The molecule <smiles>CCCC\C=C/CCCCCCCCCC(O)=O</smiles> is A C16, monounsaturated fatty acid with a double bond at position 11; a key intermediate in silkworm pheromone biosynthesis. It is also related to or classified as hexadecenoic acid.
The molecule <smiles>[Ca++].[Ca++].[Ca++].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O</smiles> is an organic calcium salt composed of calcium cations and citrate anions in a 3:2 ratio. It has the role of flavouring agent. It has the role of nutraceutical. It has the role of food additive. It has the role of food preservative. It is also related to or classified as organic calcium salt.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino hexasaccharide consisting of a GlcNAc residue at the reducing end with a Man-alpha(1->6)-[Xyl-beta(1->2)]-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage and a Fuc residue attached via an alpha-(1->3)-linkage. It has the role of carbohydrate allergen. It is also related to or classified as amino hexasaccharide.
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)O[C@H]([C@@H]2O[C@@H]3[C@@H](C([C@@H]([C@@H](C)O3)O[C@H]4[C@@H]([C@@H]([C@@H](CO4)O)O)O)O)O)OC([C@]56CCC(C)(C)C[C@@]6(C7=CC[C@@]8([H])[C@@]9(C)CC[C@@H]([C@@](C)(C=O)[C@@]9(CC[C@@]8(C)[C@]7(C)CC5)[H])O[C@H]%10[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O%10)O)O[C@@H]%11[C@H]([C@H]([C@@H](CO%11)O)O)O)O[C@H]%12[C@H]([C@@H]([C@H]([C@H](CO)O%12)O)O)O)[H])=O)O)O)O)O</smiles> is Luperoside I. It is also related to or classified as pentacyclic triterpenoid, triterpenoid saponin.
The molecule <smiles>COC1=C(C=C2C(=C1)N3[C@@H]4[C@]25CCN6[C@H]5C[C@@H]7[C@H]4[C@H](CC3=O)OCC=C7C6)O</smiles> is a monoterpenoid indole alkaloid with formula C22H24N2O4, originallly isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, a monoterpenoid indole alkaloid, an organic heteroheptacyclic compound, a member of phenols and an aromatic ether. It derives from a strychnine.
The molecule <smiles>[Be++].O.O.O.O.[O-]S([O-])(=O)=O</smiles> is A hydrate of beryllium sulfate containing beryllium (in +2 oxidation state), sulfate and  water moieties in the ratio 1:1:4. It is also related to or classified as hydrate.
The molecule <smiles>O=C1O[C@@H](O)[C@@]23O[C@@H]2[C@H]4OC([C@@]5([C@H]4[C@@](C3=C1)(CC[C@H]5O)C)C)=O</smiles> is Epi-oidiolactone G. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O[C@@H]1[C@@]23N(C(=N[C@H]([C@@H]2N=C(N3)N)C)N)CC1</smiles> is 12alpha-Deoxy-deoxysaxitoxin. It has the role of marine metabolite. It is also related to or classified as organic heterotricyclic compound.
The molecule <smiles>CC(C)NC[C@@H]1[C@@H]([C@@H](N1S(=O)(=O)C)CO)C2=CC=C(C=C2)C3=CCCCC3</smiles> is [(2R,3S,4S)-3-[4-(1-cyclohexenyl)phenyl]-1-methylsulfonyl-4-[(propan-2-ylamino)methyl]-2-azetidinyl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O([C@@H]1[C@@]([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@@H]6O[C@@H]([C@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@H]([C@H](O[C@@H]8OC[C@@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@H](O[C@@H]%10O[C@@H]([C@@H](O)[C@H](O)[C@H]%10O)CO)[C@H]7O)C)C)=O)[H])=CC3)C)(CC2)C)[H])(CC1)C)[H])(C)C=O)[C@@H]%11O[C@@H]([C@@H](O)[C@H](O)[C@H]%11O[C@@H]%12O[C@@H]([C@H](O)[C@H](O)[C@H]%12O)CO)C(O)=O</smiles> is Lobatoside J. It is also related to or classified as pentacyclic triterpenoid, triterpenoid saponin.
The molecule <smiles>CC(C)(C)NCC(C1=CC(=CC(=C1)OC(=O)N(C)C)OC(=O)N(C)C)O</smiles> is a carbamate ester that is terbutaline in which both of the phenolic hydroxy groups have been protected as the corresponding N,N-dimethylcarbamates. A long acting beta-adrenoceptor agonist used in the treatment of asthma, it is a prodrug for terbutaline. It has a role as a beta-adrenergic agonist, a prodrug, a bronchodilator agent, an anti-asthmatic drug, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a sympathomimetic agent and a tocolytic agent. It is a carbamate ester and a member of phenylethanolamines. It derives from a terbutaline.
The molecule <smiles>CCCCCCCCCCCCCCCCCCC(O)CCC</smiles> is A secondary fatty alcohol that is docosane substituted by a hydroxy group at position 4. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as docosanol.
The molecule <smiles>Cl[Cu]</smiles> is an inorganic chloride of copper in which the metal is in the +1 oxidation state. It has the role of agrochemical. It has the role of molluscicide. It is also related to or classified as copper molecular entity, inorganic chloride.
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)CC4CCCCC4</smiles> is N-[(3S,9S,10R)-9-[[cyclohexylmethyl(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]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CCC=CC1)C(O)=O</smiles> is A first-generation cephalosporin antibiotic with a methyl substituent at position 3, and a (2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetamido substituent at position 7, of the cephem skeleton. It has the role of antibacterial drug. It is also related to or classified as cephalosporin . It is also related to or classified as beta-lactam antibiotic allergen.
The molecule <smiles>O([C@@H]1[C@@]([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@@H]6O[C@@H]([C@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@H]([C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O[C@@H]9O[C@@H]([C@@H](O)[C@H](O)[C@H]9O)CO)[C@H]7O)C)C)=O)[H])=CC3)C)(CC2)C)[H])(CC1)C)[H])(C)C=O)[C@@H]%10O[C@@H]([C@@H](O)[C@H](O)[C@H]%10O[C@@H]%11O[C@@H]([C@H](O)[C@H](O)[C@H]%11O)CO)C(O)=O</smiles> is Lobatoside I. It is also related to or classified as pentacyclic triterpenoid, triterpenoid saponin.
The molecule <smiles>C/C(=C\\C(=O)N(CCC[C@H]1C(=O)N[C@H](C(=O)N1)CCCN(C(=O)/C=C(\\C)/CCOC(=O)[C@H](CCCN(C(=O)/C=C(\\C)/CCO)[O-])NC(=O)C)[O-])[O-])/CCO.[Fe+3]</smiles> is an iron(III) hydroxamate isolated from fungi and bacteria including Penicillium species and Neurospora crassa. It is a growth factor for coprophilous fungi. It has a role as a Penicillium metabolite. It is a Fe(III)-complexed hydroxamate siderophore and a homoallylic alcohol. It contains a desferricoprogen(3-).
The molecule <smiles>O[C@H]1[C@@]23N(C(=N[C@H]([C@@H]2N=C(N3)N)C)N)CC1</smiles> is 12beta-Deoxy-deoxysaxitoxin. It has the role of marine metabolite. It is also related to or classified as organic heterotricyclic compound.
The molecule <smiles>CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CC[NH+](CCO)CC1</smiles> is A tertiary ammonium ion that is the conjugate acid of dasatinib, resulting from the protonation of the piperazine tertiary amino group. Major microspecies at pH 7.3. It is a conjugate acid of dasatinib (anhydrous). It is also related to or classified as tertiary ammonium ion .
The molecule <smiles>CCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](O1)COC3=C(C=C(C=C3)NC(=O)C4=NOC(=C4)C)C(=O)N2C</smiles> is N-[(2R,4aR,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>[NH3+][C@@H](CCC(=O)N[C@H]1CSSC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC(=O)NCCC[NH2+]CCCCNC(=O)CNC1=O)C([O-])=O</smiles> is conjugate acid of trypanothione disulfide. It is a conjugate acid of trypanothione disulfide. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>O([C@@H]1C([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@]([C@H](O)C4)(CCC(C5)(C)C)C(O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@H]([C@H](O[C@@H]8OC[C@@H](O)[C@H](O[C@@H]9O[C@@H]([C@@H](O)[C@H](O)[C@H]9O)CO)[C@H]8O)[C@@H](O)[C@H]7O)C)=O)[H])=CC3)C)(CC2)C)[H])(CC1)C)[H])(C)C)C%10O[C@@H]([C@@H](O)[C@H](O)[C@H]%10O)C(O)=O</smiles> is Foetidissimoside C. It is also related to or classified as pentacyclic triterpenoid, 3-hydroxy steroid, triterpenoid saponin.
The molecule <smiles>CCO/N=C(/C1=NSC(=N1)NP(=O)(O)O)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)SC4=NC(=CS4)C5=CC=[N+](C=C5)C)C(=O)[O-].CC(=O)O</smiles> is an acetate salt obtained by reaction of ceftaroline fosamil with one equivalent of acetic acid. A prodrug for ceftaroline, used for the treatment of adults with acute bacterial skin and skin structure infections. It has a role as an antibacterial drug, an antimicrobial agent and a prodrug. It contains a ceftaroline fosamil.
The molecule <smiles>CC(C)NCC(O)COc1cc(C)c(OC(C)=O)c(C)c1C</smiles> is 3-(Propan-2-ylamino)propane-1,2-diol in which the hydrogen of the primary hydroxy group is substituted by a 4-acetoxy-2,3,5-trimethylphenoxy group. A non-cardioselective beta-blocker, it is used to lower intra-ocular pressure in the management of open-angle glaucoma. It has the role of beta-adrenergic antagonist. It has the role of antihypertensive agent. It has the role of anti-arrhythmia drug. It has the role of antiglaucoma drug. It is also related to or classified as propanolamine .  It is also related to or classified as acetate ester . It is also related to or classified as aromatic ether, secondary amino compound.
The molecule <smiles>OBr</smiles> is hypobromous acid. It is a conjugate acid of hypobromite. It is also related to or classified as bromine oxoacid.
The molecule <smiles>CCCCC[C@H](OO)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC([O-])=O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin G2, 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, oxylipin anion.
The molecule <smiles>[Li+].[Li+].[O-]S([O-])(=O)=O</smiles> is A metal sulfate in which the counterion is lithium and the ratio of lithium to sulfate is 2:1. It has the role of antidepressant. It is also related to or classified as metal sulfate.
The molecule <smiles>OC(CC/C=C/[C@@]1(C=CC[C@]2(O1)OC3(CC2)[C@@H](C[C@@]4([C@](O3)(C[C@](O4)([C@H]([C@@]5(O[C@@]([C@H](C[C@H]5C)C)(C(=C)C[C@@]67C[C@H](C[C@@H](O6)[C@@]8([C@](O7)(C[C@]9(O8)[C@H](C[C@H](CN9)C)C)[H])[H])C)[H])O)O)[H])[H])[H])C)[H])=O</smiles> is azaspiracid-1. It has the role of marine metabolite. It is also related to or classified as azaspiro compound.
The molecule <smiles>C1C(=O)[C@@H]([C@H]([C@@H]([C@@]1(CO)O)O)O)O</smiles> is a member of the class of cyclitols that is valiolone in which the stererocentre at position 5 has been inverted. It has a role as a bacterial metabolite. It is a cyclitol and an alicyclic ketone.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(C)O</smiles> is A secondary fatty alcohol that is tricosane substituted by a hydroxy group at position 2. It has the role of plant metabolite. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as tricosanol.
The molecule <smiles>S(=O)(=O)(O[C@@H]1C(O)(O)[C@]23NC(N)=N[C@H]2[C@H](COC(=O)NS(=O)(=O)O)N(C(N3C1)=N)O)O</smiles> is N-sulfocarbamoylgonyautoxin-4. It has the role of marine metabolite. It is also related to or classified as organic heterotricyclic compound.
The molecule <smiles>CCCNC(=O)N1[C@H]([C@H](C12CN(C2)C(=O)C3CCCCC3)C4=CC=CC=C4)CO</smiles> is (2R,3R)-6-[cyclohexyl(oxo)methyl]-2-(hydroxymethyl)-3-phenyl-N-propyl-1,6-diazaspiro[3.3]heptane-1-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>Nc1nc(Cl)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1</smiles> is 2'-Deoxyadenosine in which the hydrogen at position 2 on the purine ring has been substituted by chlorine. It inhibits the synthesis and repair of DNA, particularly in  lymphocytes and monocytes, and is used as an antimetabolite antineoplastic drug for the treatment of lymphoid malignancies including  hairy-cell leukaemia and chronic lymphocytic leukaemia. It has the role of antineoplastic agent. It has the role of immunosuppressive agent. It is also related to or classified as purine 2'-deoxyribonucleoside . It is also related to or classified as organochlorine compound .
The molecule <smiles>S(=O)(=O)(O)NC(=O)OC[C@@H]1N(O)C(=N)N2CCC([C@@]32[C@H]1N=C(N)N3)(O)O</smiles> is Gonyautoxin-6. It has the role of marine metabolite. It is also related to or classified as organic heterotricyclic compound.
The molecule <smiles>N[C@@H](Cc1cc(I)c(Oc2ccc(OS(O)(=O)=O)c(I)c2)c(I)c1)C(O)=O</smiles> is 3,3',5-triiodo-L-thyronine sulfate. It has the role of human metabolite. Its functional parent is 3,3',5-triiodo-L-thyronine. It is also related to or classified as O-sulfoamino acid, aryl sulfate.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)O)Cl</smiles> is a monochlorobenzoic acid having the chloro group at the 2-position. It has a role as a plant hormone and a plant metabolite. It is a monochlorobenzoic acid and a 2-halobenzoic acid. It is a conjugate acid of a 2-chlorobenzoate.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(O)CCCCC</smiles> is A secondary fatty alcohol that is tricosane substituted by a hydroxy group at position 6. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as tricosanol.
The molecule <smiles>COCC(=O)N1[C@@H]([C@H]([C@H]1CO)C2=CC=CC=C2)CNC(=O)C3=CC=CC=N3</smiles> is N-[[(2S,3R,4S)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-2-azetidinyl]methyl]-2-pyridinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[Be++].[O-]S([O-])(=O)=O</smiles> is A metal sulfate in which the metal is beryllium (in the +2 oxidation state) and the ratio of beryllium  to sulfate is 1:1. It has the role of NMR chemical shift reference compound. It has the role of allergen. It is also related to or classified as metal sulfate.
The molecule <smiles>COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3)OC)OC)OC)O</smiles> is a tetramethoxyflavone that is flavone substituted by methoxy groups at positions 3, 7, 8 and 4' and a hydroxy group at position 3'. Isolated from the aerial parts of Mimosa diplotricha, it exhibits antiproliferative activity. It has a role as an antineoplastic agent and a plant metabolite. It is a monohydroxyflavone and a tetramethoxyflavone. It derives from a flavone.
The molecule <smiles>C1CN(CCN1C\C=C\c1ccccc1)C(c1ccccc1)c1ccccc1</smiles> is cinnarizine. It has the role of geroprotector. It has the role of H1-receptor antagonist. It has the role of histamine antagonist. It has the role of calcium channel blocker. It has the role of muscarinic antagonist. It has the role of anti-allergic agent. It has the role of antiemetic. It is also related to or classified as N-alkylpiperazine, diarylmethane, olefinic compound.
The molecule <smiles>Clc1cc(Cl)cc(c1)-c1cc(Cl)cc(Cl)c1</smiles> is A tetrachlorobiphenyl that is biphenyl in which both phenyl groups are substituted by chlorines at positions 3 and 5. It is also related to or classified as dichlorobenzene . It is also related to or classified as tetrachlorobiphenyl.
The molecule <smiles>CC(C=O)O</smiles> is a member of the class of propanals obtained by the reduction of the carboxylic group of lactic acid (2-hydroxypropanoic acid). It has a role as a mouse metabolite. It is a hydroxyaldehyde and a member of propanals.
The molecule <smiles>O=C1C2=C(O)C(=CC=C2C(=O)C=3C1=CC4=C(O)C=C(C=C4C3O)C)C5OC(C(OC6OC(C(OC7OC(C(OC8OC(C(=O)C=C8)C)CC7)C)C(C6)O)C)C(C5)O)C</smiles> is Galtamycin B. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCC[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(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontapentaenoyl-CoA; major species at pH 7.3. It is a 3-hydroxy fatty acyl-CoA(4-), a (R)-3-hydroxyacyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontapentaenoyl-CoA.
The molecule <smiles>S(OC1=C(O)C=C([C@@H](O)C[NH3+])C=C1)([O-])(=O)=O</smiles> is (R)-noradrenaline 4'-O-sulfate zwitterion. It is also related to or classified as zwitterion . It is also related to or classified as organosulfate oxoanion .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(O)CCCC</smiles> is A secondary fatty alcohol that is docosane substituted by a hydroxy group at position 5. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as docosanol.
The molecule <smiles>S(=O)(=O)(O[C@@H]1C(O)(O)[C@]23NC(N)=N[C@H]2[C@H](COC(=O)N)N(C(N3C1)=N)O)O</smiles> is Gonyautoxin-4. It has the role of marine metabolite. It is also related to or classified as organic heterotricyclic compound.
The molecule <smiles>CN(C[C@@H]1[C@H]([C@@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3)C(=O)C4=CC=CC=N4</smiles> is N-[[(2S,3R,4R)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-methyl-2-pyridinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>N=1C(=CNC1)C[C@@H]([NH2+]CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]</smiles> is (2S)-2-ammonio-4-{[(1R)-1-carboxy-2-(1H-imidazol-4-yl)ethyl]ammonio}butanoate. Its functional parent is staphylopine(1-). It is also related to or classified as organic molecular entity.
The molecule <smiles>C[NH+]1[C@H]2C[C@@H](C[C@@H]1[C@H](C2)O)OC(=O)C(CO)C3=CC=CC=C3</smiles> is conjugate acid of (6S)-6-hydroxyhyoscyamine arising from protonation of the bridging tertiary amino function. It is a conjugate acid of a (6S)-6-hydroxyhyoscyamine.
The molecule <smiles>CN1[C@]2(CC[C@@]1(CC(C2)([H])OC(C(CO)(C3=CC=CC=C3)[H])=O)[H])[H].CN1[C@]2(CC[C@@]1(CC(C2)([H])OC(C(CO)(C3=CC=CC=C3)[H])=O)[H])[H].OS(O)(=O)=O</smiles> is atropine sulfate. It has the role of muscarinic agonist. Its functional parent is atropine. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino tetrasaccharide consisting of a beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc trisaccharide unit, to the GlcNAc residue at the reducing end of which is also linked (1->6) an alpha-L-fucosyl residue. It is also related to or classified as glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>O=C1C=2C=3C(=C4C(C5(O)C=CC(C5C46OC=7C=8C(C=CC7)=CC=CC8O6)=O)=CC3C=C1)C=CC2O</smiles> is Spiropreubetaione B. It is also related to or classified as ortho- and peri-fused tricyclic hydrocarbon.
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)O[C@H]([C@H]2O[C@@H]3[C@H]([C@H]([C@H]([C@H](C)O3)O[C@H]4[C@@H]([C@@H]([C@@H](CO4)O)O)O)O)O)OC([C@@]56CCC(C)(C)C[C@]6(C7=CC[C@]8([H])[C@]9(C)CC[C@H]([C@](C)(C=O)[C@@]9(CC[C@]8(C)[C@]7(C)C[C@@H]5O)[H])O[C@H]%10[C@@H]([C@H]([C@H]([C@H](C(=O)O)O%10)O)O[C@@H]%11[C@H]([C@H]([C@@H](CO%11)O)O)O)O[C@H]%12[C@@H]([C@H]([C@@H]([C@@H](CO)O%12)O)O)O)[H])=O)O)O)O)O</smiles> is Luperoside K. It is also related to or classified as pentacyclic triterpenoid, triterpenoid saponin.
The molecule <smiles>CC(C)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine having isobutyryl as the acyl substituent. It has a role as a human metabolite. It derives from an isobutyric acid.