mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC[C@@H](CO)[C@@H]1[C@]([C@H]2[C@@H](C[C@@](C[C@@H]2C(=O)[C@@]1(C)O)(C)O)C)(C)C(=O)CCO</smiles> is an octahydronaphthalene that is stemphyloxin I in which the C=C bond of the enol moiety has been reduced to a C-C bond. It has a role as a fungal metabolite. It is an alpha-hydroxy ketone, a beta-hydroxy ketone, a diketone, a cyclic ketone, a member of octahydronaphthalenes, a primary alcohol, a tertiary alcohol and a tetrol. It derives from a stemphyloxin I.
The molecule <smiles>C(=C/[C@H](C/C=C\CCCCC)OO)\C=C/C/C=C\CCCC(=O)N[C@H](C([O-])=O)C</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]alanine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as oxidized N-(fatty acyl)-L-alaninate(1-) . It is also related to or classified as N-acyl-L-alpha-amino acid anion .
The molecule <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\C/C=C\C=C\C(C/C=C\CC)=O</smiles> is an oxodocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,13Z,15E,19Z)-17-oxodocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as oxodocosahexaenoate.
The molecule <smiles>CC(=O)C1=CC(=CC=C1)C(=O)N</smiles> is a methyl ketone that is benzamide in which one of the meta hydrogens has been replaced by an acetyl group. It is a bacterial secondary metabolite from actinomycete strain WA23-4-4 isolated from the intestinal tract of Periplaneta americana (American cockroach), it shows significant antifungal activity against Candida albicans ATCC 10231 and Aspergillus niger ATCC 16404 but is less active against Trichophyton rubrum ATCC 60836 and Aspergillus fumigatus ATCC 96918. It has a role as an antifungal agent and a bacterial metabolite. It is a member of benzamides, a primary carboxamide, an aromatic ketone and a methyl ketone.
The molecule <smiles>Cl.Cl.NCCc1cc[nH]n1</smiles> is the dihydrochloride salt of betazole. It has the role of diagnostic agent. It has the role of histamine agonist. It has the role of gastrointestinal drug. It is also related to or classified as pyrazoles, hydrochloride.
The molecule <smiles>O=C1O[C@](C(=O)OCCC2=CC=C(O)C=C2)(CC3=CC=C(O)C=C3)C(=C1O)C4=CC=C(O)C=C4</smiles> is Secoretipolide E. It is also related to or classified as alcohol . It is also related to or classified as phenols .
The molecule <smiles>C1C=C(OC1=O)CC(=O)O</smiles> is the 4,5-dihydro- derivative of 5-oxo-2-furylacetic acid. It has a role as a bacterial metabolite. It is a conjugate acid of a 5-oxo-4,5-dihydro-2-furylacetate.
The molecule <smiles>C(\CCC([O-])=O)=C\C[C@@H]([C@@H](\C=C\C=C\C=C/C=C/[C@H](C/C=C\CC)O)O)O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of resolvin D1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of anti-inflammatory agent. It is also related to or classified as hydroxy fatty acid anion, polyunsaturated fatty acid anion.
The molecule <smiles>[Cl-].CCCCC(O)(C(=O)NCCCCCC[NH3+])C(=O)N(Nc1ccccc1)c1ccccc1</smiles> is an organoammonium salt formed from equimolar amounts of N(6)-{2-[(1,2-diphenylhydrazinyl)carbonyl]-2-hydroxyhexanoyl}-6-aminohexylamine and hydrogen chloride. It is also related to or classified as carbohydrazide . It is also related to or classified as dicarboxylic acid diamide, hydrochloride, organoammonium salt.
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-[[(3R,9S,10R)-12-[(2S)-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>CC(=C)C1CCC(C(=O)C1)C(=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</smiles> is a 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-isopropenyl-2-oxocyclohexane-1-carboxylic acid. It has a role as a mouse metabolite. It is an acyl-CoA and a 3-oxo-fatty acyl-CoA. It derives from a cyclohexane-1-carbonyl-CoA.
The molecule <smiles>COC1=C(OCCCN2CCCC2)C=C2N=C(C=C(NC3CCN(C)CC3)C2=C1)C1=CC=C(C)O1</smiles> is A member of the class of aminoquinolines that is is quinoline substituted by 5-methylfuran-2-yl, (1-methylpiperidin-4-yl)amino, methoxy, and 3-(pyrrolidin-1-yl)propoxy groups at positions 2, 4, 6 and 7, respectively. It is a dual G9a/DNA methyltransferases inhibitor with antitumor activity. It inhibits G9a, DNMT1, DNMT3A, DNMT3B and GLP (IC50 = 8 nM, 382 nM, 85 nM, 1200 nM and 2 nM, respectively). It has the role of EC 2.1.1.43 (enhancer of zeste homolog 2) inhibitor. It has the role of ferroptosis inducer. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of EC 2.1.1.37 [DNA (cytosine-5-)-methyltransferase] inhibitor.    It is also related to or classified as aminoquinoline . It is also related to or classified as furans, piperidines, aromatic ether, N-alkylpyrrolidine, diether, secondary amino compound, tertiary amino compound.
The molecule <smiles>O=[13C](O)[O-]</smiles> is A carbon oxoanion that is hydrogencarbonate in which the carbon is present as its (13)C isotope.  It is also related to or classified as hydrogencarbonate . It is also related to or classified as (13)C-modified compound.
The molecule <smiles>CN1CCC2(C1NC3=CC=CC=C32)C45CCN(C4NC6=CC=CC=C56)C</smiles> is a ring assembly that is 2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole substituted by methyl groups at positions 1 and 1'. It is a ring assembly, a calycanthaceous alkaloid and a pyrroloindole.
The molecule <smiles>O=C(O)/C=C/C=C/[C@H]1C(=C[C@@H](O)[C@@H]2[C@@H]1[C@@H](C[C@@H](C2)C)C)C</smiles> is Tanzawaic acid Q. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>CC1C2=NC(=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=C2)[N-]5)C)C)C)CCC(=O)[O-])CCC(=O)[O-])C)C1(C)C.[Fe]</smiles> is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of iron methylchlorin. Major species at pH 7.3. It is a conjugate base of an iron methylchlorin.
The molecule <smiles>COC1=CC2=CC3=C(N=C2C=C1)OC(=C3)C(=O)NCC4=CC=CS4</smiles> is 6-methoxy-N-(thiophen-2-ylmethyl)-2-furo[2,3-b]quinolinecarboxamide. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound, oxacycle.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)OC)O)SC[C@@H](C(=O)O)N</smiles> is the methyl ester of leukotriene E4, the esterified acid group being the one forming position 1 of the icosatetraenyl chain. Leukotriene E4 methyl ester is a more lipid-soluble form of leukotriene E4. It is a leukotriene and a methyl ester. It derives from a leukotriene E4.
The molecule <smiles>OCC=Cc1ccc(O)c(O)c1</smiles> is A phenylpropanoid that is cinnamyl alcohol in which the hydrogens at positions 3 and 4 on the benzene ring are replaced by hydroxy groups. Its functional parent is cinnamyl alcohol.  It is also related to or classified as catechols . It is also related to or classified as phenylpropanoid.
The molecule <smiles>C(CC(=O)N)C(C(=O)O)[NH3+]</smiles> is an alpha-amino-acid cation that is the conjugate acid of glutamine, arising from protonation of the amino group. It is a conjugate acid of a glutamine.
The molecule <smiles>C1=CC(=C(C=C1C(=O)O)C(=O)O)C2=C3C=C(C(=O)C=C3OC4=CC(=C(C=C42)F)O)F</smiles> is a xanthene dye having two fluoro substituents at the 2- and 7-positions and a 2,4-dicarboxyphenyl group at the 9-position. It has a role as a fluorochrome and an epitope. It derives from a fluorescein.
The molecule <smiles>OC1=C2NC(=O)COC2=C(CCNCCN(C2CCCCC2)C(=O)CCNCCC2=CC(Cl)=C(Cl)C=C2)C=C1</smiles> is A benzoxazine that is 2H-1,4-benzoxazin-3(4H)-one substituted by a hydroxy group at position 5 and a 2-{[2-(cyclohexyl{N-[2-(3,4-dichlorophenyl)ethyl]-beta-alanyl}amino)ethyl]amino}ethyl group at position 8. It is a potent and selective inhibitor of SMYD2. It has the role of EC 2.1.1.354 ([histone H3]-lysine(4) N-trimethyltransferase) inhibitor. It has the role of antineoplastic agent. It is also related to or classified as tertiary carboxamide . It is also related to or classified as dichlorobenzene . It is also related to or classified as organic hydroxy compound, benzoxazine, secondary amino compound.
The molecule <smiles>OB(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1</smiles> is an N-acylpyrrolidine obtained by formal condenstion of the carboxy group of L-proline and the secondary amino group of (R)-pyrrolidine-2-carboxylic acid. It has the role of EC 3.4.* (hydrolases acting on peptide bond) inhibitor. It is also related to or classified as boronic acids . It is also related to or classified as N-acylpyrrolidine, L-proline derivative.
The molecule <smiles>P(OP(OP(OC[C@H]1O[C@@H](N2C=3N=CN=C(N)C3N=C2)[C@@H]([C@@H]1O)OP(=O)(OC[C@H]4O[C@H]([C@@H]([C@@H]4O)O)N5C=6N=CN=C(N)C6N=C5)O)(=O)O)(=O)O)(=O)(O)O</smiles> is A (2'->5')-dinucleotide composed of two adenosine residues with a triphosphate group at the 5' terminus. It has the role of antiviral agent. It has the role of bacterial metabolite. It is a conjugate acid of 5'-triphosphoadenylyl-(2'->5')-adenosine(5-). It is also related to or classified as (2'->5')-dinucleotide.
The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a member of the class of muricholic acids in which the hydroxy groups at positions 6 and 7 have beta- and alpha- configuration respectively. It is a member of muricholic acids, a 6beta-hydroxy steroid and a 7alpha-hydroxy steroid. It is a conjugate acid of an alpha-muricholate.
The molecule <smiles>CCC(C)C(=O)C(=O)[O-]</smiles> is a 2-oxo monocarboxylic acid anion that is the conjugate base of 3-methyl-2-oxovaleric acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It derives from a valerate. It is a conjugate base of a 3-methyl-2-oxovaleric acid.
The molecule <smiles>C(=O)(O)COC1=C(C=C(C(=C1)N2N=CC(=C(C2=O)C)C(F)(F)F)F)Cl</smiles> is A ring assembly that is phenoxyacetic acid in which the phenyl group has been substituted at position 2 by chlorine, position 4 by fluorine, and position 5 by a 5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1(6H)-yl group. Its esters, particularly the ethyl ester (flufenpyr-ethyl), are used as contact herbicides for the control of broad-leaved weeds. It has the role of herbicide. It has the role of EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor.     It is also related to or classified as monofluorobenzenes . It is also related to or classified as monocarboxylic acid, pyridazinone, aromatic ether, monochlorobenzenes.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CS3</smiles> is N-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-thiophenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(CC(C)(C)C)CC(C)(C)C</smiles> is a branched alkane that is heptane carrying two methyl groups each at positions 2 and 6, and one methyl group at position 4.
The molecule <smiles>[NH3+]CCOP([O-])([O-])=O</smiles> is an organophosphate oxoanion that is the conjugate base of O-phosphoethanolamine arising from deprotonation of the phosphate OH groups and protonation of the amino group; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>S(O)(=O)C=1C=2CC(O)C(OC2C=C(O)C1)C3=CC(O)=C(OC)C=C3</smiles> is 4'-O-Methyl-(-)-epicatechin-5-O-sulphate. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCNC</smiles> is A secondary aliphatic amine having methyl and n-butyl as the two alkyl groups. It is also related to or classified as secondary aliphatic amine .
The molecule <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\C=C\C=C\[C@H]1[C@H](C/C=C\CC)O1</smiles> is A docosanoid anion that is the conjugate base of (16S,17S)-epoxy-(4Z,7Z,10Z,12E,14E,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.   It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as docosanoid anion, polyunsaturated fatty acid anion.
The molecule <smiles>CC1(C)C2CCC1(C)C(O)C2</smiles> is A bornane monoterpenoid that is 1,7,7-trimethylbicyclo[2.2.1]heptane substituted by a hydroxy group at position 2. It has the role of metabolite. It has the role of volatile oil component. It is also related to or classified as bornane monoterpenoid.
The molecule <smiles>CNCCCC(=O)C1=CNC(=O)C=C1</smiles> is the 6-hydroxy derivative of pseudooxynicotine. It is a monohydroxypyridine, a secondary amino compound and an aromatic ketone. It derives from a pseudooxynicotine. It is a conjugate base of a 6-hydroxypseudooxynicotinium(1+).
The molecule <smiles>[H+].[H+].[Cl-].[Cl-].COc1ccc2nc3cc(Cl)ccc3c(NC(C)CCCN(CCCl)CCCl)c2c1</smiles> is quinacrine mustard dihydrochloride. It has the role of intercalator. It is also related to or classified as hydrochloride.
The molecule <smiles>CC1=C(C(=C(C(=C1Cl)[O-])C(=O)C2=C(C=C(C=C2OC)O)C(=O)OC)[O-])Cl</smiles> is a phenolate anion obtained by deprotonation of the two phenolic hydroxy groups at positions 2 and 6 of dihydrogeodin. It is the major species at pH 7.3. It is a conjugate base of a dihydrogeodin.
The molecule <smiles>C(CCC)C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C([O-])=O)C)=O)OO</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]alanine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as oxidized N-(fatty acyl)-L-alaninate(1-) . It is also related to or classified as N-acyl-L-alpha-amino acid anion .
The molecule <smiles>CC1=C(NC(=C1CCC(=O)[O-])CC2=C(C(=C(N2)/C=C\\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)[O-])/C=C\\4/C(=C(C(=O)N4)C=C)C</smiles> is a dicarboxylic acid dianion obtained by deprotonation of the two carboxy groups of bilirubin; major species at pH 7.3. It has a role as a human metabolite. It is a linear tetrapyrrole anion and a dicarboxylic acid dianion. It is a conjugate base of a bilirubin IXalpha.
The molecule <smiles>[O-]C(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of flufenamic acid. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. It has the role of antipyretic. Its functional parent is anthranilic acid. Its functional parent is (trifluoromethyl)benzene. Its functional parent is diphenylamine. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as aromatic amino-acid anion.
The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)COP([O-])([O-])=O</smiles> is dianion of D-arabinitol 1-phosphate. It is also related to or classified as monosaccharide 1-phosphate(2-) . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>O=C1NC2=C(C(=O)C[C@H]3[C@]1([C@@]4([C@](O)(C5=CC(=O)[C@@H]6O[C@]5(OC6(C)C)CC4)CC3)C)C)C=C7CC8=C(C7=C2)CC(C)(C)OC8(C)C</smiles> is Shearinine H. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C=12NC(NC(C1[N]C=3C(N2C[C@@H]([C@@H]([C@@H](COP([O-])([O-])=O)O)O)O)=CC(=C(C3)C)C)=O)=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of FMNH(.). Major microspecies at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)O)OC)OC</smiles> is the (S)-enantiomer of laudanine It derives from a (S)-norlaudanosoline. It is a conjugate base of a (S)-laudanine(1+). It is an enantiomer of a (R)-laudanine.
The molecule <smiles>C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)CC3=CC(=C(C=C3)O)O)O)O)O)O)O</smiles> is a beta-D-glucoside with 2-(3,4-dihydroxyphenyl)ethoxy residue at the anomeric position and a [(3,4-dihydroxyphenyl)acetyl]oxy residue at position 6. Isolated from Ternstroemia japonica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a beta-D-glucoside, a carboxylic ester, a member of catechols, a monosaccharide derivative and a phenylethanoid.
The molecule <smiles>[O-]C(=O)CC=C</smiles> is A butenoate having the double bond at the 3-position. It is also related to or classified as butenoate .
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCC/C=C/C(=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 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontaheptaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontaheptaenoyl-CoA.
The molecule <smiles>CC(C(=O)NCC1=CC=CO1)OC(=O)C2=NSC(=C2Cl)Cl</smiles> is 4,5-dichloro-3-isothiazolecarboxylic acid [1-(2-furanylmethylamino)-1-oxopropan-2-yl] ester. It is also related to or classified as aromatic carboxylic acid, thiazoles.
The molecule <smiles>C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O</smiles> is an ellagitannin isolated from the dried flower buds of Eugenia caryophyllata. It exhibits alpha-glucosidase inhibitory activity and antiviral activity against acyclovir and phosphonoacetic acid (PAA)-resistant herpes simplex virus type 1 (HSV-1) as well as the wild-type HSV-1. It has a role as an antifungal agent, an anti-HSV-1 agent, an antineoplastic agent, an EC 3.2.1.20 (alpha-glucosidase) inhibitor and a metabolite. It is a lactone, a beta-D-glucoside, an ellagitannin and a gallate ester. It derives from a gallic acid. It is a conjugate acid of a tellimagrandin II(1-).
The molecule <smiles>COC1=C(C=CC(=C1)C(=O)NN=CC2=CN(C3=CC=CC=C32)CC4=CC=CC=C4)O</smiles> is 4-hydroxy-3-methoxy-N-[[1-(phenylmethyl)-3-indolyl]methylideneamino]benzamide. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]1OC2=C(OC3=C(C2=O)C(O)=CC(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)=C3CC=C(C)C)C5=CC=C(OC)C=C5)C)[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@H]6O)C</smiles> is Epimedin C. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is 4,4,4-trifluoro-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N</smiles> is a tripeptide compound consisting of glutamic acid attached via its side chain to the N-terminus of cysteinylglycine. It has a role as a skin lightening agent, a human metabolite, an Escherichia coli metabolite, a mouse metabolite, an antioxidant and a cofactor. It is a tripeptide, a thiol and a L-cysteine derivative. It is a conjugate acid of a glutathionate(1-).
The molecule <smiles>O=C1C2=C(O)C3=C(CC[C@]([C@@H]3O[C@@H]4O[C@@H]([C@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@H]([C@@H](O)CC6)C)[C@@H](C5)O)C)[C@H](C4)N(C)C)C)(O)CC)C(=C2C(=O)C7=C1C(O)=CC=C7O)O</smiles> is Obelmycin F. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>CCCCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O</smiles> is a sphingoid that is C20 sphinganine bearing an additional 4R-hydroxy substituent. It derives from a C20 sphinganine. It is a conjugate base of a C20 phytosphingosine(1+).
The molecule <smiles>CCCCC/C=C\\C/C=C/C=C/C=C/[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)O)N</smiles> is a leukotriene that is the 11-trans-isomer of leukotriene E4. It has a role as a metabolite. It derives from an icosa-7,9,11,14-tetraenoic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCC)C(=O)OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A monosaccharide derivative that is the 6-O-(2R,3R,23Z,33Z)-3-hydroxy-2-octyldopentaconta-23,33-dienoyl derivative of alpha-L-idopyranose. It has the role of epitope. Its functional parent is alpha-L-idopyranose. Its functional parent is (2R,3R,23Z,33Z)-3-hydroxy-2-octyldopentaconta-23,33-dienoic acid. It is also related to or classified as monosaccharide derivative.
The molecule <smiles>O=C(O)/C=C/C=C/[C@@H]1[C@@H]2[C@@H](C=C[C@@H]1C)[C@H](O)[C@@H](C)C[C@H]2C</smiles> is Tanzawaic acid Y. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>CN1CCc2ccc(Cl)c(Cl)c2C1</smiles> is A 1,2,3,4-tetrahydroisoquinoline having chloro substituents at the 7- and 8-positions and a methyl substituent at the 2-position.  It is also related to or classified as organochlorine compound . It is also related to or classified as isoquinolines.
The molecule <smiles>C/C=C/C1=C(C(=CC2=C1[C@@](C(=O)O2)(C)NC(=O)/C=C/C(=O)O)O)O</smiles> is a member of the class of 1-benzofurans that is 1-benzofuran-2(3H)-one substituted by a propenyl group at position 4, hydroxy groups at positions 5 and 6, methyl group at position 3 and a [(2E)-3-carboxyprop-2-enoyl]nitrilo group at position 3. Isolated from the fermentation broth of Aspergillus fumisynnematus F746, it exhibits antibacterial activity. It has a role as an antibacterial agent, an EC 3.5.1.88 (peptide deformylase) inhibitor and an Aspergillus metabolite. It is a member of 1-benzofurans, a gamma-lactone, a polyphenol, a monocarboxylic acid and a dicarboxylic acid monoamide.
The molecule <smiles>CC1=C(C(CCC1O)(C)C)/C=C/C(=C\\C=C\\C(=C\\C(=O)[O-])\\C)/C</smiles> is a retinoid anion that is the conjugate base of 9-cis-4-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 9-cis-4-hydroxyretinoic acid.
The molecule <smiles>CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1</smiles> is rosiglitazone. It has the role of ferroptosis inhibitor. It has the role of insulin-sensitizing drug. It has the role of EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor. It is a conjugate acid of rosiglitazone(1-). It is also related to or classified as aminopyridine, thiazolidinediones.
The molecule <smiles>O(C=1C=C(C(C(C)C)(CCCN(CCC2=CC(O)=C(OC)C=C2)C)C#N)C=CC1OC)C</smiles> is O-Desmethylverapamil (D-702). It is also related to or classified as benzenes, organic amino compound.
The molecule <smiles>CCC1=C(C2=NC1=CC3=C(C4=C([C@@H](C(=C5[C@H]([C@@H](C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)[O-])C4=N3)C(=O)[O-])O)C)C</smiles> is dianion of 13(2)-carboxypyropheophorbide a arising from deprotonation of both carboxylic acid functions. It is a conjugate base of a 13(2)-carboxypyropheophorbide a.