mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1(CC(=O)C2=CC=CC=C2C1=O)S(=O)(=O)O</smiles> is an organosulfonic acid obtained by formal hydrosulfonation across the 2 and 3 positions of menadione. It derives from a menadione. It is a conjugate acid of a menadione sulfonate.
The molecule <smiles>O1[C@@H](O[C@H]2[C@H](OC=3C(C2)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)C(O)C(O)[C@H](O)[C@H]1CO</smiles> is epiafzelechin 3-o-beta-d-allopyranoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>OC1C(O)C=2C=3C(C1O)=CC=CC3C=CC2C4=CC=C(OC)C=C4</smiles> is 2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol. It is also related to or classified as benzenes, naphthalenes, ring assembly.
The molecule <smiles>CC(O)CCO</smiles> is A butanediol compound having two hydroxy groups in the 1- and 3-positions. It is also related to or classified as glycol . It is also related to or classified as butanediol .
The molecule <smiles>N1C(=NC2=C(C1=O)C(=CN2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C(N)=O)N</smiles> is A 7-deazaguanosine ribonucleoside that has 7-carbamoyl-7-deazaguanine as the nucleobase. It is present in archaeal tRNA and has also been found in bacterial DNA. Its functional parent is 7-carboxy-7-deazaguanine. Its functional parent is archaeosine. It is also related to or classified as primary carboxamide . It is also related to or classified as 7-deazaguanine ribonucleoside.
The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(C[C@@H](CC([C@@H](C1)OC)=O)CO)C)C)CC(C)C</smiles> is 18-oxo-19-hydroxyl-19,20-dihydrophomacin C. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>CC(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C(O)=O</smiles> is A retinoic acid in which all four exocyclic double bonds have E- (trans-) geometry. It has the role of antioxidant. It has the role of antineoplastic agent. It has the role of keratolytic drug. It has the role of signalling molecule. It has the role of retinoid X receptor agonist. It has the role of anti-inflammatory agent. It has the role of retinoic acid receptor agonist. It has the role of AP-1 antagonist. It has the role of human metabolite. It is a conjugate acid of all-trans-retinoate.  It is also related to or classified as retinoic acid . It is also related to or classified as vitamin A.
The molecule <smiles>C(=C\\C(=C(/C(=O)O)\\N)\\C(=O)O)\\C=O</smiles> is the cis,cis-isomer of 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid. It has a role as a mouse metabolite. It is a conjugate acid of a cis,cis-2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate.
The molecule <smiles>C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)[C@@]5(CC=CC(O5)(C)C)C</smiles> is a tetracyclic triterpenoid (dammarane type) isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a cyclic terpene ketone, a tetracyclic triterpenoid and a member of pyrans.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O</smiles> is A carbohydrate acid derivative anion resulting from the removal of a proton from the carboxy and sulfate groups of 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-4-O-sulfo-beta-D-galactopyranose arising from deprotonation of carboxylic acid and sulfate functions. It is also related to or classified as 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-4-O-sulfonato-D-galactopyranose(2-) .
The molecule <smiles>[H][C@@]12C[C@H](C)[C@](OC(=O)C(C)C)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is betamethasone acibutate. Its functional parent is betamethasone. It is also related to or classified as 11beta-hydroxy steroid .  It is also related to or classified as acetate ester .   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, steroid ester, fluorinated steroid.
The molecule <smiles>C\C(CO)=C/CNc1ncnc2n(CC(N)C(O)=O)cnc12</smiles> is lupinic acid. It is also related to or classified as alanine derivative, purine alkaloid, non-proteinogenic alpha-amino acid.
The molecule <smiles>CCC1=C2/C=C\\3/C(=C4C(=C(C5=N/C(=C\\C6=NC7(C(O7)C(=C1C)N2)C(=C6C)C=C)/[C@H]([C@@H]5CCC(=O)[O-])C)C(=C4O)C(=O)OC)N3)C</smiles> is a cyclic tetrapyrrole anion that is the conjuagte base of epoxypheophorbide a. Major microspecies at pH 7.3 (according to Marvin v. 6.2.0). It is a conjugate base of an epoxypheophorbide a. It is a conjugate acid of an epoxypheophorbide a(2-).
The molecule <smiles>O[C@H]1[C@H](O)[C@@H](O)C(=O)[C@H](O)[C@@H]1O</smiles> is 2D-2,3,5/4,6-pentahydroxycyclohexanone. Its functional parent is 1D-chiro-inositol. It is also related to or classified as pentahydroxycyclohexanone.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C3=C(OC(=O)C=C3)C=CC2)CO</smiles> is Mahaleboside.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>CCC(C)=O</smiles> is A dialkyl ketone that is a four-carbon ketone carrying a single keto- group at position C-2. It has the role of polar aprotic solvent. It has the role of bacterial metabolite.  It is also related to or classified as dialkyl ketone . It is also related to or classified as volatile organic compound, butanone, methyl ketone.
The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(C[C@@H](CC([C@H](C1)OC)=O)CO)C)C)CC(C)C</smiles> is 18-oxo-19-methoxy-19,20-dihydrophomacin C. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>C1(C)(C)CC=CC(=C1\C=C\C(=C\C=C\C(=C\C(=O)O)\C)\C)C</smiles> is A retinoid obtained by 3,4-desaturation of beta-ionone ring of all-trans-retinoic acid. It has the role of human xenobiotic metabolite. Its functional parent is all-trans-retinoic acid.  It is also related to or classified as retinoid . It is also related to or classified as vitamin A.
The molecule <smiles>CSCCCC[C@@H](C(=O)O)N(O)O</smiles> is an N,N-dihydroxy-L-polyhomomethionine in which there are four methylene groups between the alpha-carbon and sulfur atoms. It is a N,N-dihydroxy-L-polyhomomethionine and a N,N-dihydroxydihomomethionine. It is a conjugate acid of a N,N-dihydroxy-L-dihomomethioninate.
The molecule <smiles>C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)[C@@]5(CCC(=O)O5)C</smiles> is a tetracyclic triterpenoid isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a cyclic terpene ketone and a gamma-lactone.
The molecule <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CSC(C=C)(C([O-])=O)C)C(=O)NCC(=O)[O-])C(=O)[O-]</smiles> is A peptide anion obtained by deprotonation of the the three carboxy groups and protonation of the amino group of S-(2-carboxy-2-methylbut-3-en-2-yl)-glutathione; major species at pH 7.3. It is also related to or classified as peptide anion.
The molecule <smiles>OC1=C2C(N(C3=C(C2=O)C=CC=C3O)C)=CC(O)=C1CC=C(C)C</smiles> is Junosine. Its functional parent is acridone. It is also related to or classified as acridines.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CCC(=O)N)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of N-(indol-3-ylacetyl)glutamine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human urinary metabolite. It is a conjugate base of a N-(indol-3-ylacetyl)glutamine.
The molecule <smiles>O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@H](CC3)C(O)CC(O)=O)(C1)C)[H])(CCC=4[C@@]2(CCC(=O)C4)C)[H])[H]</smiles> is 11beta-Hydroxy-3,20-dioxopregn-4-en-21-oic acid. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>[O-]C(=O)C1CC(=O)NC(=O)N1</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of dihydroorotic acid. Its functional parent is orotate. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>OCC(C(O)C)=O</smiles> is A primary alpha-hydroxy ketone that is butan-2-one substituted by a hydroxy group at positions 1 and 3. Its functional parent is butan-2-one. Its functional parent is butane-1,3-diol. It is also related to or classified as primary alpha-hydroxy ketone . It is also related to or classified as secondary alpha-hydroxy ketone .
The molecule <smiles>C(CCCCCCCC)CCC([O-])=O.[Na+]</smiles> is an organic sodium salt resulting from the replacement of the proton from the carboxy group of dodecanoic acid by a sodium ion. It has the role of detergent. It is also related to or classified as organic sodium salt.
The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(C[C@@H](CC(CC1)=O)CO)C)C)CC(C)C</smiles> is 18-oxo-19,20-dihydrophomacin C. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>C1(/C(/NC([C@@H](N1)CCCNC(N)=[NH2+])=O)=C/C2=CC=C(C=C2)O)=O</smiles> is major microspecies at pH 7.3.  It is also related to or classified as guanidinium ion . It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>CCCCCCCC[C@H]1[C@H](O1)CCCCCCCC(=O)O</smiles> is a 9,10-epoxyoctadecanoic acid in which the chiral centres at positions 9 and 10 have R- and S-configuration respectively. It is a conjugate acid of a (9R,10S)-9,10-epoxyoctadecanoate. It is an enantiomer of a (9S,10R)-epoxyoctadecanoic acid.
The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=NC=NC(=C4N=C3SCCCCCCN)N)O)OP(=O)(O1)O</smiles> is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP in which the hydrogen at position 2 on the purine fragment is replaced by a 6-aminohexylthio group. It is a 3',5'-cyclic purine nucleotide, an adenyl ribonucleotide, a primary amino compound and an aryl sulfide. It derives from a 3',5'-cyclic AMP.
The molecule <smiles>C[NH2+]CC[C@H](C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F</smiles> is an organic cation resulting from the protonation of the amino group of (R)-fluoxetine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-fluoxetine. It is an enantiomer of a (S)-fluoxetine(1+).
The molecule <smiles>[O-][N+](=O)OCCNC(=O)c1cccnc1</smiles> is A pyrimidinecarboxamide that is nicotinamide in which one of the hydrogens attached to the carboxamide nitrogen is replaced by a 2-(nitrooxy)ethyl group. It has both nitrate-like and ATP-sensitive potassium channel activator properties, and is used for the prevention and treatment of angina pectoris. It has the role of vasodilator agent. It has the role of potassium channel opener. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide, nitrate ester.
The molecule <smiles>C[C@H](NC(=O)[C@@H]1CC(C(CS)N1O)c1ccc2OCOc2c1)C(O)=O</smiles> is A dipeptide consisting of a modified L-proline residue attached to L-alanine via a peptide linkage.  It is also related to or classified as dipeptide . It is also related to or classified as benzodioxoles.
The molecule <smiles>CC(C)C(C)CCC(C)C(C)C</smiles> is an alkane that is octane substituted by a methyl group at positions 2,3,6 and 7. It has the role of plant metabolite. It has the role of fungal metabolite. It has the role of bacterial metabolite.  It is also related to or classified as alkane . It is also related to or classified as volatile organic compound.
The molecule <smiles>C1C(NCC1=O)C(=O)O</smiles> is the 4-isomer of oxoproline. It has a role as a metabolite. It is a conjugate acid of a 4-oxoprolinate. It is a tautomer of a 4-oxoproline zwitterion.
The molecule <smiles>O=C1OC(=O)C(=C1CCCCCCCCCCCCCCCC/C(/C(=O)O)=C(\C(=O)O)/CC(=O)O)C</smiles> is Skeletocutin H. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@@]2(C)CC[C@H](O)[C@@]1(C)C(O)=O</smiles> is A C20-gibberellin, initially identified in Gibberella fujikuroi. It differs from gibberellin A12 in the presence of a beta-OH at C-2 (gibbane numbering). It is a conjugate acid of gibberellin A14(2-). It is also related to or classified as C20-gibberellin, dicarboxylic acid, gibberellin monocarboxylic acid.
The molecule <smiles>CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)CCC(=O)O)C)C)O</smiles> is a dihydroxy-5beta-cholanic acid that is chenodeoxycholic acid carrying an additional ethyl substituent at the 6alpha-position. A semi-synthetic bile acid which acts as a farnesoid X receptor agonist and is used for treatment of primary biliary cholangitis. It has a role as a farnesoid X receptor agonist and a hepatoprotective agent. It is a dihydroxy-5beta-cholanic acid, a 3alpha-hydroxy steroid and a 7alpha-hydroxy steroid. It derives from a chenodeoxycholic acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O)O)O)CO)O)O</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose and-beta-D-glucopyranuronic acid residues joined in sequence by a (1->4) glycosidic bond. It is an amino disaccharide, a member of acetamides and a monocarboxylic acid. It derives from a beta-D-glucuronic acid and a N-acetyl-alpha-D-glucosamine.
The molecule <smiles>Cc1c(oc2c(cccc2c1=O)C(=O)OCCN1CCCCC1)-c1ccccc1</smiles> is A carboxylic ester resulting from the formal condensation of 3-methylflavone-8-carboxylic acid with 2-(1-piperidinyl)ethanol. It has the role of muscarinic antagonist. It has the role of parasympatholytic. It has the role of antispasmodic drug. Its functional parent is 3-methylflavone-8-carboxylic acid. Its functional parent is 2-(piperidin-1-yl)ethanol. It is also related to or classified as flavones .  It is also related to or classified as carboxylic ester . It is also related to or classified as piperidines, tertiary amino compound.
The molecule <smiles>C(CC(=O)N)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)N</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-glutamine with the amino group of L-asparagine. It derives from a L-glutamine and a L-asparagine.
The molecule <smiles>CC1=CC(=C2C(=C1)OC3(C2=O)C(=CC(=O)C=C3OC)C(=O)OC)O</smiles> is an oxaspiro compound, a member of 1-benzofurans, a methyl ester and a cyclohexadiene. It has a role as an antimicrobial agent.
The molecule <smiles>CC#N</smiles> is A nitrile that is hydrogen cyanide in which the hydrogen has been replaced by a methyl group. It has the role of polar aprotic solvent. It has the role of EC 3.5.1.4 (amidase) inhibitor.  It is also related to or classified as aliphatic nitrile . It is also related to or classified as volatile organic compound.
The molecule <smiles>CC1=C(C(C(=C(N1)C#N)C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC(C)C</smiles> is Nilvadipine. It is also related to or classified as nitrile . It is also related to or classified as methyl ester . It is also related to or classified as isopropyl ester . It is also related to or classified as dihydropyridine .
The molecule <smiles>Oc1ccc(cc1)-c1cc(=O)c2c(O)c(Oc3ccc(cc3)-c3cc(=O)c4c(O)cc(O)cc4o3)c(O)cc2o1</smiles> is A biflavonoid that is apigenin substituted by a 4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy group at position 6. A diflavonyl ether, it is isolated from Rhus succedanea and has been found to possess significant cytotoxic potential. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of neuroprotective agent. Its functional parent is apigenin. It is also related to or classified as hydroxyflavone, aromatic ether, biflavonoid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCCCC)O)O)O</smiles> is a mannosylated ceramide phosphoinositol compound having a hexacosanyl 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 derives from an Ins-1-P-Cer(t18:0/2-OH-26:0).
The molecule <smiles>[H][C@@]12C[C@H](C)CCC(=O)\C(C)=C\C[C@]1([H])C(=C)C(=O)O2</smiles> is A sesquiterpene lactone with formula C15H20O3. It is a natural product isolated from the aerial parts of Inula viscosa, a widespread Mediterranean plant known for its content of pharmacologically active metabolites. It has herbicidal, antifungal and antiamoebic activity. It has the role of antiamoebic agent. It has the role of herbicide. It has the role of antifungal agent. It has the role of phytotoxin. It is also related to or classified as organic heterobicyclic compound, sesquiterpene lactone, cyclic ketone.
The molecule <smiles>Cc1nnc2CN=C(c3ccccc3)c3cc(Cl)ccc3-n12</smiles> is A member of the class of triazolobenzodiazepines that is 4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine carrying methyl, phenyl and chloro substituents at positions 1, 6 and 8 respectively. Alprazolam is only found in individuals that have taken this drug. It has the role of anxiolytic drug. It has the role of anticonvulsant. It has the role of xenobiotic. It has the role of sedative. It has the role of muscle relaxant. It has the role of GABA agonist.  It is also related to or classified as organochlorine compound . It is also related to or classified as triazolobenzodiazepine.
The molecule <smiles>[C@]12(CC[C@@H]([C@@]([C@]1([C@@H]([C@]34[C@]2(CC[C@H](C3)C(C4)=C)[H])C(=O)[O-])[H])(C)C(=O)[O-])O)C</smiles> is A dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A14. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as gibberellin carboxylic acid anion.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CC1(NC(=O)CC[C@@H](C(=O)O)N)O</smiles> is a non-proteinogenic L-alpha-amino acid that is L-glutamine in which one of the hydrogens attached to the amide nitrogen is replaced by a 1-hydroxycyclopropyl group. Found in the ink-cap mushroom, Coprinus atramentarius, it causes an unpleasant hypersensitivity to alcohol (the 'disulfiram effect'). It has a role as an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor, a metabolite and a mycotoxin. It is a member of cyclopropanes, a dicarboxylic acid monoamide, a L-glutamine derivative and a non-proteinogenic L-alpha-amino acid.
The molecule <smiles>[Mg++]</smiles> is magnesium(2+). It has the role of geroprotector. It has the role of cofactor. It is also related to or classified as monoatomic dication . It is also related to or classified as magnesium cation, divalent metal cation.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[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)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialotetraosylceramide consisting of a linear pentasaccharide made up from one sialyl residues, two galactose residues, one N-acetylglucosamine residue and a glucose residue at the reducing end attached to N-stearoylsphingosine via a beta-linkage.
The molecule <smiles>CCC1=C[NH+](CCC1)CCC2=C(NC3=CC=CC=C32)C(=C)C(=O)OC</smiles> is a tertiary ammonium ion that is the conjugate acid of secodine, obtained by protonation of the nitrogen atom of the tetrahydropyridine moiety. The major microspecies at pH 7.3. It is a conjugate acid of a secodine.
The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A linear trisaccharide comprising two beta-D-galactosyl residues and (at the reducing end) a beta-D glucose linked in sequence (1->3) and (1->4).  It is also related to or classified as oligosaccharide . It is also related to or classified as trisaccharide.
The molecule <smiles>O=C1OC(=O)C(=C1CCCCCCCCCCCCCC/C(/C(=O)O)=C(\C(=O)OC)/CC(=O)O)C</smiles> is Skeletocutin G. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>[N+](NCCC([O-])=O)(C)(C)C</smiles> is an ammonium betaine that is beta-alaninate in which one of the amino hydrogens is replaced by a trimethylamino group. A clinically used cardioprotective drug that is used for treatment of heart failure, myocardial infarction, arrhythmia, atherosclerosis and diabetes. It has the role of EC 1.14.11.1 (gamma-butyrobetaine dioxygenase) inhibitor. It has the role of neuroprotective agent. It has the role of cardioprotective agent. It is also related to or classified as ammonium betaine.
The molecule <smiles>O=C(OCCCCCCCCC(=O)O)/C=C(/C[C@@H]1OC[C@@H]2C[C@@H]3[C@@H](O[C@@]1(O)[C@H]2O3)[C@H]([C@@H](O)C)C)\C</smiles> is Mupirocin F2. It is also related to or classified as organic heterobicyclic compound, oxacycle.
The molecule <smiles>C1(=CC=C(C=C1)C(OCC)=O)OC(CCCCCNC(N)=N)=O.S(=O)(=O)(C)O</smiles> is gabexate methanesulfonate. It is also related to or classified as guanidines, benzoate ester, methanesulfonate salt.
The molecule <smiles>C[C@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)C=C</smiles> is a tricyclic diterpenoid that is ent-sandaracopimaradiene bearing an additional hydroxy substituent at the 3alpha-position. It has a role as a plant metabolite.
The molecule <smiles>[H]C1(CCC2([H])C3([H])CC=C4CC(CCC4(C)C3([H])CCC12C)OC)C(C)N(C)C</smiles> is A steroid alkaloid that is pregn-5-ene substituted by a methoxy group at position 3beta, a methyl group at position 20S, and a dimethylamino group at position 21. It has the role of antibacterial agent. It has the role of immunosuppressive agent. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of hepatoprotective agent. It has the role of plant metabolite.  It is also related to or classified as aza-steroid . It is also related to or classified as steroid alkaloid, tertiary amino compound.
The molecule <smiles>[H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NC)ccc1N2C</smiles> is physostigmine. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It has the role of miotic. It has the role of antidote to curare poisoning. It is also related to or classified as carbamate ester, indole alkaloid.
The molecule <smiles>[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C=O)[C@@]1([H])[C@@]2(C)CC[C@H](O)[C@@]1(C)C(O)=O</smiles> is A C20-gibberellin obtained by selective reduction of the 10beta-carboxy group of gibberellin A14. Its functional parent is gibberellin A14. It is a conjugate acid of gibberellin A14 aldehyde(1-). It is also related to or classified as C20-gibberellin, gibberellin monocarboxylic acid.
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)CNC</smiles> is N-[(3S,9R,10R)-12-[(2S)-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]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC[C@H](C)[C@H](NC)C(O)=O</smiles> is an N-methyl-L-amino acid that is L-isoleucine in which one of the hydrogens attached to the alpha-nitrogen is substituted by a methyl group.  It is also related to or classified as N-methylisoleucine . It is also related to or classified as N-methyl-L-alpha-amino acid.
The molecule <smiles>C1(C2=C(OC(=C1O)/C=C/C=C/CCCCC)C(NC2=O)C)=O</smiles> is A member of the class of pyranopyrroles with formula C17H21NO4, originally isolated from Aspergillus niger. It has the role of marine metabolite. It has the role of Aspergillus metabolite.  It is also related to or classified as enol . It is also related to or classified as pyranopyrrole, cyclic ketone, gamma-lactam.