mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O=C1N2[C@@H](C(=O)N[C@H]1CC3=CC=C(O)C=C3)C[C@H](C2)O</smiles> is Cyclo-(L-Tyrosyl-cis-4-hydroxy-D-proline. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@@H]1OCC(O)CO)[C@H](O)CO</smiles> is A D-galactosylglycerol that is glycerol in which one of the primary hydroxy groups has been converted into the corresponding beta-D-galactofuranosyl derivative. Its functional parent is glycerol. Its functional parent is beta-D-galactofuranose. It is also related to or classified as D-galactosylglycerol.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(CC(C1)=O)[H])[H])(CC[C@@H]4O)[H])CO)[H])C</smiles> is an androstanoid that is 5alpha-dihydrotestosterone carrying an additional hydroxy susbstituent at position 18. It has the role of human urinary metabolite. Its functional parent is 17beta-hydroxy-5alpha-androstan-3-one. It is also related to or classified as 3-oxo-5alpha-steroid . It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as 18-hydroxy steroid, androstanoid.
The molecule <smiles>[NH3+]CCCC[C@@H](C([O-])=O)N</smiles> is primary zwitterion of L-Lysine present at the isoelectric point. It is a conjugate acid of L-lysinate. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC1(C)[C@@H](\C=C2/CCSC2=O)[C@H]1C(=O)OCC1=COC(CC2=CC=CC=C2)=C1</smiles> is A cyclopropanecarboxylate ester resulting from the formal condensation of the carboxy group of (1R,3S)-2,2-dimethyl-3-[(E)-(2-oxodihydrothiophen-3(2H)-ylidene)methyl]cyclopropanecarboxylic acid with the hydroxy group of (5-benzylfuran-3-yl)methanol. It is a pyrethroid ester insecticide used for the control of household pests, particularly houseflies, mosquitoes and cockroaches. It has the role of agrochemical. It has the role of pyrethroid ester insecticide. Its functional parent is (+)-cis-chrysanthemic acid. It is also related to or classified as furans, tetrahydrothiophenes, cyclopropanecarboxylate ester.
The molecule <smiles>O=C/1N[C@H](C(=O)N\C1=C/C=2C3=C(C=CC(=C3)CC(=O)C(C)C)NC2C(C=C)(C)C)C</smiles> is Variecolorin E. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>COc1cc([O-])c2c(c1)oc(-c1ccc(O)c(O)c1)c(OC)c2=O</smiles> is A flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 3',4',5-trihydroxy-3,7-dimethoxyflavone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>NCC(N)=O</smiles> is glycinamide. It is also related to or classified as amino acid amide, glycine derivative.
The molecule <smiles>O(C1C(O)[C@H](O)C(O[C@H]1OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3OC)C4=CC(OC)=C(O)C=C4)CO)[C@@H]5OC([C@H](O)C(O)[C@H]5O)CO</smiles> is Limocitrin 3-sophoroside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC1=C(C[C@@H](OC1=O)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC(=O)C5=C4CC[C@H](C5)O)C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O</smiles> is a steroid saponin that is the monosaccharide derivative of the 19-norwithanolide. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a delta-lactone, a 3alpha-hydroxy steroid, a monosaccharide derivative and a steroid saponin.
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-[(3R,9S,10S)-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>COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O</smiles> is A compound composed of the 2,3-dimethoxy-5-methylbenzoquinone nucleus common to ubiquinones; and a side chain of five isoprenoid units. It is also related to or classified as ubiquinones .
The molecule <smiles>[NH3+]CCCC[C@H]([NH3+])C([O-])=O</smiles> is an optically active form of lysinium having L-configuration. It has the role of Saccharomyces cerevisiae metabolite. It has the role of plant metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of L-lysine zwitterion. It is a conjugate acid of L-lysine. It is a conjugate acid of L-Lysine zwitterion. It is also related to or classified as lysinium(1+) . It is also related to or classified as polar amino acid zwitterion .
The molecule <smiles>O=C1C=CCCCCC(=C[C@@H]2[C@@]13C(=O)N[C@H]([C@@H]3[C@H](C)C(=C2)C)CC(C)C)C</smiles> is Aspochalasin Z. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>O([C@@H]1C(O)[C@H](O)[C@@H](OC1C)OC2=C(OC3=C(C2=O)C(O)=CC(OC)=C3CC=C(C)C)C4=CC(O)=C(OC)C=C4)[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C</smiles> is 8-Prenylquercetin 7,4'-dimethyl ether 3-rhamnosyl-(1->4)-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H]C(=C([H])C(O)=O)C(O)=O</smiles> is butenedioic acid. It is a conjugate acid of hydrogen butenedioate. It is also related to or classified as C4-dicarboxylic acid.
The molecule <smiles>OC1=CC=C(C=C1O)C1=C(O)C(=O)C2=C(O1)C=C(O)C(O)=C2O</smiles> is A hexahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 5, 6, 7, 3' and 4' respectively. It has the role of antioxidant. It has the role of antiviral agent. It has the role of plant metabolite. Its functional parent is quercetin.  It is also related to or classified as flavonols . It is also related to or classified as hexahydroxyflavone.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@@H]([C@@H](CO)NC(=O)CCCCCCCCCCC)O</smiles> is a sphingolipid that is the N-dodecanoyl (lauroyl) derivative of L-erythro-sphingosine. It derives from a dodecanoic acid and a L-erythro-sphingosine.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C(O)=C(C=C2)C(=O)/C=C/C3=CC(O)=C(O)C=C3)CO</smiles> is Lanceolin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(N)=O)C(O)=O</smiles> is an undecaprenyldiphospho-N-acetylmuramoyl peptide in which the peptide moiety is L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine. It has the role of mouse metabolite. It is a conjugate acid of undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine(2-). It is also related to or classified as undecaprenyldiphospho-N-acetylmuramoyl peptide.
The molecule <smiles>N=1[C@@H](CC=2C=3C(NC2)=CC=CC3)C=[NH+][C@H](C1)C(C)C</smiles> is major microspecies at pH 7.3. It is also related to or classified as organonitrogen heterocyclic compound.
The molecule <smiles>Cl[Mo--](Cl)(Cl)(Cl)(=O)=O</smiles> is tetrachloro(dioxo)molybdate(2-). It is also related to or classified as molybdenum coordination entity, chlorooxometallate anion.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(CC(C1)=O)[H])[H])(CC[C@@H]4O)[H])C)[H])C=O</smiles> is an androstanoid that is 5alpha-dihydrotestosterone carrying an additional oxo susbstituent at position 19. It has the role of human urinary metabolite. Its functional parent is 17beta-hydroxy-5alpha-androstan-3-one.  It is also related to or classified as 3-oxo-5alpha-steroid . It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as steroid aldehyde, 19-oxo steroid, androstanoid.
The molecule <smiles>NCCCC[C@H](N)C([O-])=O</smiles> is an optically active form of lysinate having L-configuration. It has the role of Saccharomyces cerevisiae metabolite. It has the role of plant metabolite. It has the role of Escherichia coli metabolite. It is also related to or classified as lysinate . It is also related to or classified as L-alpha-amino acid anion .
The molecule <smiles>O[C@@H]1CC(=CC(=O)[C@H]1O)C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of 3-dehydroshikimic acid, arising from deprotonation of the carboxy group. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is shikimate. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>O=C1C2=C(O)C(=CC=C2C(=O)C3=C1C=CC4(C3(O)C(=O)CC(C)C4)O[C@H]5O[C@@H]([C@H](O[C@H]6O[C@@H]([C@H](O)[C@@H](C6)O)C)[C@@H](C5)O)C)[C@@H]7O[C@@H]([C@@H](O)[C@@H](C7)O)C</smiles> is JBIR-116.  It is also related to or classified as glycoside . It is also related to or classified as anthraquinone.
The molecule <smiles>O=C/1N[C@@H](C(=O)N\C1=C/C=2NC=NC2)C(C)C</smiles> is JBIR-75. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>COC1=CC(=CC(=C1[O-])O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O</smiles> is the conjugate base of laricitrin arising from deprotonation of the 3-OH group; major species at pH 7.3. It is a conjugate base of a laricitrin.
The molecule <smiles>[H]C(=O)C1=C(O)C(O)=C(C(C)C)C2=C1C(O)=C(C(C)=C2)C1=C(O)C2=C(C=C1C)C(C(C)C)=C(O)C(O)=C2C([H])=O</smiles> is gossypol. It has the role of antispermatogenic agent. It has the role of anti-inflammatory agent. It has the role of plant metabolite. It is also related to or classified as aldehyde .   It is also related to or classified as hexol . It is also related to or classified as hydroxynaphthalene, polyphenol.
The molecule <smiles>O=C1C(O[C@@H]2O[C@H]([C@H](O)[C@H]([C@H]2O)O)C)=C(OC3=C1C(O)=CC(=C3)O)C4=CC(O)=C(OC)C(=C4)O</smiles> is Mearnsitrin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(CC(C1)=O)[H])[H])(CC[C@@H]4O)[H])C)[H])CO</smiles> is an androstanoid that is 5alpha-dihydrotestosterone carrying an additional hydroxy susbstituent at position 19. It has the role of human urinary metabolite. Its functional parent is 17beta-hydroxy-5alpha-androstan-3-one. It is also related to or classified as 3-oxo-5alpha-steroid . It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as 19-hydroxy steroid, androstanoid.
The molecule <smiles>[O-]C([C@H](CCCCN)[NH3+])=O</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-lysine; major species at pH 7.3. It has the role of human metabolite. It is a conjugate acid of L-lysinate. It is also related to or classified as L-alpha-amino acid zwitterion .
The molecule <smiles>CC(C)(C)C(C(=O)O)N</smiles> is a glycine derivative that is glycine with a tertiary butyl group at position 2. It has a role as a metabolite.
The molecule <smiles>CC(=O)OC1CC2CCC1(C)C2(C)C</smiles> is bornyl acetate. It has the role of flavouring agent. It has the role of fragrance. It is also related to or classified as organic molecular entity.
The molecule <smiles>Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1</smiles> is an N-glycosyl-1,3,5-triazine that is 4-amino-1,3,5-triazin-2(1H)-one substituted by a beta-D-ribofuranosyl residue via an N-glycosidic linkage. An antineoplastic agent, it is used in the treatment of myeloid leukaemia. It has the role of antineoplastic agent. Its functional parent is beta-D-ribose. It is also related to or classified as N-glycosyl-1,3,5-triazine, nucleoside analogue.
The molecule <smiles>Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(O)(O)=O)c(=O)n1</smiles> is A cytidine phosphate compound having the phosphate group at the 2'-position. It is a conjugate acid of cytidine 2'-phosphate(2-). It is also related to or classified as cytidine phosphate, pyrimidine ribonucleoside 2'-monophosphate.
The molecule <smiles>CCN(CC1=CC=CC=C1)C(CN2C=3C(=CN=C(C4=CC=CC=C4)N3)N(C)C2=O)=O</smiles> is Emapunil. It has the role of anxiolytic drug. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)/C(=N\\OCC(=O)O)/C=C4[C@@]3(CC[C@@H](C4)O)C</smiles> is the 7-oxime of dehydroepiandrosterone, substituted on the oxime oxygen by a carboxymethyl group. It has a role as an immunological adjuvant. It is a ketoxime and a 3beta-hydroxy-Delta(5)-steroid. It derives from a dehydroepiandrosterone.
The molecule <smiles>OC[C@H]1OC(O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A glycosylglucose comprising beta-D-glucose having a D-galactosyl residue at the 4-position. It is also related to or classified as glycosylglucose.
The molecule <smiles>C(C(=O)O)[C@](C(=O)O)(O)C(C)C</smiles> is an optically active form of 2-isopropylmalic acid having S-configuration. It is a conjugate acid of (2S)-2-isopropylmalate(2-). It is also related to or classified as 2-isopropylmalic acid .
The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> is an amino disaccharide consisting of s-acetamido-2-deoxy-beta-D-galactopyranose and beta-D-galactopyranose residues joined in sequence by a (1->4) glycosidic bond. Its functional parent is beta-D-galactose. Its functional parent is N-acetyl-beta-D-galactosamine. It is also related to or classified as acetamides, amino disaccharide, glycosylgalactose derivative.
The molecule <smiles>P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)O)(=O)([O-])[O-]</smiles> is A 1-(Z)-alk-1-enyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of any 1-(1Z-octadecenyl)-sn-glycero-3-phosphate; major species at pH 7.3. It is also related to or classified as 1-(Z)-alk-1-enyl-sn-glycero-3-phosphate(2-) .
The molecule <smiles>O=C/1NC=2C(\C1=C/3\SC(N(C3=O)CCC(=O)O)=S)=CC(=CC2)Cl</smiles> is A member of the class of oxindoles that is 5-chloro-oxindole in which the methylene hydrogens at position 3 have been replaced by an N-(2-carboxyethyl)rhodanin-5-ylidene group. It has the role of antineoplastic agent. Its functional parent is 3-methyleneoxindole. Its functional parent is rhodanine.  It is also related to or classified as organochlorine compound . It is also related to or classified as monocarboxylic acid, oxindoles, thiazolidinone.
The molecule <smiles>FC(F)(F)Oc1ccc(NC(=O)NC(=O)c2ccccc2Cl)cc1</smiles> is triflumuron.  It is also related to or classified as organofluorine compound . It is also related to or classified as aromatic ether, benzoylurea insecticide, monochlorobenzenes.
The molecule <smiles>O=C(O)CCCCCCC[C@H](O)C#C[C@H](O)CCCC</smiles> is Gallicynoic acid H. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>Oc1ccc2CCCc2c1</smiles> is A member of the class of phenols that is indan which has been hydroxylated at position 5. It is also related to or classified as phenols . It is also related to or classified as indanes.
The molecule <smiles>C(CCC(=O)O)CCC(=O)[O-]</smiles> is a dicarboxylic acid monoanion that is the conjugate base of pimelic acid. It has a role as an Escherichia coli metabolite. It is a dicarboxylic acid monoanion and a pimelate. It is a conjugate base of a pimelic acid. It is a conjugate acid of a pimelate(2-).
The molecule <smiles>COc1cc(ccc1O)\C=C\C(=O)O[C@H]1[C@H](O)C[C@@](O)(C[C@H]1O)C([O-])=O</smiles> is the conjugate base of 4-O-feruloyl-D-quinic acid; major species at pH 7.3. Its functional parent is (-)-quinate. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>C[C@@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O</smiles> is glycyphyllin. Its functional parent is phloretin. It is also related to or classified as alpha-L-rhamnoside .
The molecule <smiles>P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)O)(=O)(OCCNC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[O-]</smiles> is A 1-(alk-1Z-enyl)-sn-glycero-3-phospho-(N-acyl)ethanolamine(1-) obtained by deprotonation of the phosphate OH group of 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-arachidonoyl)ethanolamine; major species at pH 7.3. It is also related to or classified as anionic phospholipid.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9S,10S)-9-[(dimethylamino)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]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COCCOC[C@H](CC1(CCCC1)C(=O)N[C@H]1CC[C@H](CC1)C(O)=O)C(O)=O</smiles> is A dicarboxylic acid monoamide obtained by formal condensation between the amino group of cis-4-aminocyclohexanecarboxylic acid and the cyclopentanecarboxylic acid group of 1-[(2S)-2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarboxylic acid. A potent inhibitor of neutral endopeptidase (NEP, neprilysin, EC 3.4.24.11), it is used as its 2,3-dihydro-1H-inden-5-yl ester prodrug in the treatment of chronic heart failure. It has the role of EC 3.4.24.* (metalloendopeptidase) inhibitor. It is also related to or classified as dicarboxylic acid, dicarboxylic acid monoamide.
The molecule <smiles>O=C1C2=C(O)C=3C(=C(OC)C=C(C3)OC)C(=C2CO[C@H]1C)O</smiles> is (3S)-5,10-dihydroxy-7,9-dimethoxy-3-methyl-1H-benzo[g]isochromen-4-one. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC1=C(C2=CC=CC=C2N1)CCNCC3=CC=C(C=C3)/C=C/C(=O)NO</smiles> is a hydroxamic acid obtained by formal condensation of the carboxy group of (2E)-3-[4-({[2-(2-methylindol-3-yl)ethyl]amino}methyl)phenyl]prop-2-enoic acid with the amino group of hydroxylamine. A histone deacetylase inhibitor used (as its lactate salt) in combination with bortezomib and dexamethasone for the treatment of multiple myeloma. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antineoplastic agent and an angiogenesis modulating agent. It is a hydroxamic acid, a member of cinnamamides, a secondary amino compound and a methylindole. It is a conjugate base of a panobinostat(1+).
The molecule <smiles>O1[C@](C(O)[C@@H](O)[C@H](O)C1CO)(C=2C(O)=C3C(OC(=CC3=O)C4=CC(OC)=C(OC)C=C4)=CC2OC)[H]</smiles> is Isoorientin 7,3',4'-trimethyl ether. It is also related to or classified as C-glycosyl compound, flavonoids.
The molecule <smiles>O=C1C2=C(O)C=3C4=C(O)C(=C(C)C=C4[C@H](O[C@@H]5O[C@@H]([C@H](NC)[C@@H]([C@H]5O)O)C)[C@H](C3C=C2C(=O)C6=C1C=C(OC)C=C6O)O)C(=O)N[C@H](C(=O)O)CO</smiles> is Pradimicin FB. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>C1([C@@H]([C@H]([C@@H](C([C@@H]1O)=O)O)O)O)=O</smiles> is A beta-diketone obtained by formal oxidation of the 2 and 4 hydroxy groups of scyllo-inositol to the corresponding ketones. It has the role of marine metabolite. It has the role of bacterial metabolite. Its functional parent is scyllo-inositol. It is also related to or classified as tetrahydroxycyclohexanone, beta-diketone.
The molecule <smiles>[H]C(N[C@@H](CC1=CC=CC=C1)C([O-])=O)=O</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-formyl-L-phenylalanine. It is also related to or classified as N-acyl-L-alpha-amino acid anion .
The molecule <smiles>O=C1C2=C(C3=C(NC4=C3C[C@@H]5CC[C@@]6([C@@]([C@@]45C)(CC[C@H]7[C@@]68O[C@@H]8[C@@H]9O[C@H](C%10OC%10(C)C)OC([C@H]9O7)(C)C)C)O)C=C2)C[C@@H]%11[C@@H]1C(OC%11(C)C)(C)C</smiles> is Lolitrem A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC(C)=CC1C(C(=O)OC2CC(=O)C(CC#C)=C2C)C1(C)C</smiles> is prallethrin. It has the role of agrochemical. It has the role of pyrethroid ester insecticide. Its functional parent is chrysanthemic acid.  It is also related to or classified as terminal acetylenic compound . It is also related to or classified as cyclopropanes.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCCC[NH3+])CO[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)O)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O</smiles> is a glycoside that is beta-D-Gal-(1->4)-[beta-D-Gal-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc in which the hydroxy group at the reducing-end anomeric centre is replaced by a 3-azaniumylpropyl group. It is a glycoside and a primary ammonium ion. It derives from a beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc.
The molecule <smiles>O(C1=C(O)C(O)=CC(=C1)C)C</smiles> is 3-Methoxy-5-methylbenyene-1,2-diol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C(O)=O</smiles> is an anthracycline antibiotic that is 13-deoxycarminomycin substituted at position 10 by a carboxy group. Its functional parent is carminomycin. It is also related to or classified as p-quinones, deoxy hexoside, hydroxy monocarboxylic acid, aminoglycoside, anthracycline antibiotic, monosaccharide derivative.
The molecule <smiles>COc1cc(OC)c2C(=O)[C@]3(Oc2c1Cl)[C@H](C)CC(=O)C=C3OC</smiles> is an oxaspiro compound produced by Penicillium griseofulvum. It is used by mouth as an antifungal drug for infections involving the scalp, hair, nails and skin that do not respond to topical treatment. It has the role of antibacterial agent. It has the role of Penicillium metabolite. It is also related to or classified as organochlorine compound . It is also related to or classified as oxaspiro compound, 1-benzofurans, antibiotic antifungal drug, benzofuran antifungal drug.
The molecule <smiles>S(=O)(=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)CO)O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2NC)C)O[C@@H]3C4=C(C(O)=C(C(=O)N[C@@H](C(=O)O)CO)C(=C4)C)C=5C(O)=C6C(=O)C=7C=C(OC)C=C(C7C(C6=CC5[C@H]3O)=O)O)O</smiles> is Pradimicin FS. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)O)(=O)(OCCNC(CCCCCCC/C=C\CCCCCCCC)=O)[O-]</smiles> is A 1-(alk-1Z-enyl)-sn-glycero-3-phospho-(N-acyl)ethanolamine(1-) obtained by deprotonation of the phosphate OH group of 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-oleoyl)ethanolamine; major species at pH 7.3. It is also related to or classified as anionic phospholipid.
The molecule <smiles>S1S[C@]2(N(C)C([C@@]1(N(C)C2=O)CO)=O)CC3=CC=CC=C3</smiles> is A26771A.  It is also related to or classified as organic disulfide .  It is also related to or classified as 2,5-diketopiperazines . It is also related to or classified as indoles, organic heteropentacyclic compound.
The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C([O-])=O)[C@H](O)CO</smiles> is A doubly-charged nucleotide-sugar oxoanion arising from deprotonation of the carboxylic acid and phosphate functions of CMP-3-deoxy-alpha-D-manno-octulosonic acid. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O</smiles> is an amino trisaccharide consisting of two D-mannose residues, linked alpha(1->3), and an N-acetyl-D-glucosamine residue, linked alpha(1->4), at the reducing end. An intermediate glycan structure of glycosylated proteins It is a glucosamine oligosaccharide and an amino trisaccharide.
The molecule <smiles>[H][In]([H])[H]</smiles> is indigane. It is also related to or classified as indium molecular entity, mononuclear parent hydride.