mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCCC[C@@H](O)[C@H](C)[C@H]1OC(=O)[C@H](COC(C)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1C)C(C)C)[C@@H](C)O</smiles> is A 13-membered cyclodepsipeptide isolated from the culture broth of Penicillium sp. It exhibits significant immunosuppressive effect on T-cell activiation. It has the role of immunosuppressive agent. It has the role of Penicillium metabolite. It is also related to or classified as cyclodepsipeptide . It is also related to or classified as macrocycle .
The molecule <smiles>CCCCNC(=O)[C@H](C)NC(=O)Cc1cccs1</smiles> is an L-alanine derivative obtained by formal condensation between N-butyl-L-alaninamide and 2-thienylacetic acid. It is also related to or classified as secondary carboxamide . It is also related to or classified as thiophenes, L-alanine derivative.
The molecule <smiles>[C@]1([C@]2(O[C@@]2(CC=C(C)C)[H])C)([H])[C@@H]([C@@H](CC[C@]13CO3)OC(=O)\C=C\C=C\C=C\C=C\C=C\C)OC</smiles> is prefumagillin.   It is also related to or classified as carboxylic ester . It is also related to or classified as spiro-epoxide, organooxygen heterocyclic antibiotic, meroterpenoid.
The molecule <smiles>C1=CC=C(C=C1)N=NC2=CC=CC=C2</smiles> is a molecule whose structure comprises two phenyl rings linked by a N=N double bond; the parent compound of the azobenzene class of compounds.
The molecule <smiles>C1=NC(=C(N1)C(=O)O)NC(=O)N</smiles> is an imidazole-4-carboxylic acid compound having a ureido substituent at the 5-position. It is an imidazole-4-carboxylic acid and a member of ureas.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CC3CCOCC3)C)OC)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-8-(4-oxanylmethyl)-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=O)OC2=CC(=C(C=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O</smiles> is a hydroxycoumarin that is the 6-O-beta-D-glucoside of esculetin. It has a role as an antioxidant and a metabolite. It is a beta-D-glucoside and a hydroxycoumarin. It derives from an esculetin.
The molecule <smiles>CCCCCCCCCCCCC[C@H]1OC(=O)[C@H](COC(C)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)[C@H](O)[C@H]1C)C(C)C)[C@@H](C)O</smiles> is A 15-membered cyclodepsipeptide isolated from the culture broth of Penicillium sp. It exhibits significant immunosuppressive effect on T-cell activiation. It has the role of immunosuppressive agent. It has the role of Penicillium metabolite. It is also related to or classified as cyclodepsipeptide . It is also related to or classified as macrocycle .
The molecule <smiles>CCCCNC(=O)C(NC(=O)C(=N/OC)\c1csc(N)n1)C(OC)OC</smiles> is A monocarboxylic acid amide obtained by formal condensation between N-butyl-3,3-dimethoxyalaninamide and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetic acid. It is also related to or classified as secondary carboxamide . It is also related to or classified as oxime O-ether . It is also related to or classified as 1,3-thiazoles, acetal.
The molecule <smiles>CC1=C(C2=CC=CC=C2N1)CC[NH2+]CC3=CC=C(C=C3)/C=C/C(=O)NO</smiles> is an organic cation obtained by protonation of the secondary amino function of panobinostat. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a panobinostat.
The molecule <smiles>CN(CCCCC(=O)O)C1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)[N+](=O)[O-]</smiles> is a C-nitro compound that is a stilbene derivative having an N-methyl,N-5-carboxypentylamino group at the 4-position and a nitro substituent at the 4'-position. It has a role as an epitope. It is a monocarboxylic acid, a tertiary amine and a C-nitro compound. It derives from a hydride of a trans-stilbene.
The molecule <smiles>[O-]C(=O)C#C</smiles> is an acetylenic fatty acid anion and the conjugate base of propynoic acid, arising from deprotonation of the carboxylic acid group. It is also related to or classified as short-chain fatty acid anion .  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as acetylenic fatty acid anion.
The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@@](C)(O)CCCC(C)(C)O</smiles> is A cholestanoid that is cholest-4-ene substituted by hydroxy groups at positions 20 and 25 and an oxo group at position 3. Isolated from Stachyurus himalaicus, it exhibits cytotoxic activity against human Hela cell lines. It has the role of metabolite. It has the role of antineoplastic agent.   It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as 20-hydroxy steroid, 25-hydroxy steroid, cholestanoid.
The molecule <smiles>CCCCNC(=O)[C@H](CS)NC(=O)C(=N/OC)\c1csc(N)n1</smiles> is an  amino acid amide that is a carboxamide obtained by formal condensation between N-butyl-L-cysteinamide and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetic acid.  It is also related to or classified as oxime O-ether . It is also related to or classified as amino acid amide, 1,3-thiazoles, L-cysteine derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(C(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O)O)O</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a Man-beta1-2-Ins-1-P-Cer(t18:0/2,3-OH-24:0). It is a conjugate acid of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2,3-OH-24:0)(2-).
The molecule <smiles>C1=CC=C(C=C1)C2=C(C(=C3C4=CC=CC5=C4C(=CC=C5)C3=C2C6=CC=C(C=C6)Br)C7=CC=C(C=C7)Br)C8=CC=CC=C8</smiles> is an organobromine compound that is fluoranthene in which the hydrogens at positions 7 and 10 are substituted by 4-bromophenyl groups, while those at positions 8 and 9 are substituted by phenyl groups. It derives from a hydride of a fluoranthene.
The molecule <smiles>O=C1N2[C@](OC[C@@H]2C(=O)O)(CC=3C1=C(O)C=4C5=C(O)C=6C(=O)C7=C(C(O[C@@H]8O[C@@H]([C@@H](OC)[C@@H]([C@H]8OC)OC)C)=CC=C7)OC6C(=C5CCC4C3)O)C</smiles> is Arixanthomycin A. It is also related to or classified as glycoside . It is also related to or classified as benzochromenone.
The molecule <smiles>C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)NN</smiles> is 3-(3,4-Dihydroxyphenyl)propanoic acid in which the hydrogens alpha- to the carboxyl group are substituted by hydrazinyl and methyl groups (S-configuration). Carbidopa is a dopa decarboxylase inhibitor, so prevents conversion of levodopa to dopamine. It has no antiparkinson activity by itself, but is used (commonly as its hydrate) in the management of Parkinson's disease to reduce peripheral adverse effects of levodopa. It has a role as an EC 4.1.1.28 (aromatic-L-amino-acid decarboxylase) inhibitor, an antiparkinson drug and a dopaminergic agent. It is a member of hydrazines, a monocarboxylic acid and a member of catechols.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)COC</smiles> is N-[(4R,7R,8S)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CS(O)(=O)=O.[H][C@@]12Cc3c(Br)[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](CC(C)C)C(=O)N5CCC[C@@]25[H])C1=O)C(C)C)c34</smiles> is bromocriptine methanesulfonate. It has the role of antiparkinson drug. It is also related to or classified as methanesulfonate salt.
The molecule <smiles>[H][C@@]12[C@@H](C)C(=O)[C@H](CC)[C@@]1([H])[C@](CC)(C(O)=O)[C@@](CC)(C=C2CC)\C=C\c1ccccc1</smiles> is A carbobicyclic compound that is 2,3,3a,4,5,7a-hexahydro-1H-indene substituted by ethyl groups at positions 3, 4, 5 and 7, a methyl group at position 1, an oxo group at position 2, a 2-phenylethenyl group at position 5 and a carboxy group at position 4 (the 1R,3R,3aS,4S,5R,7aS stereoisomer). Isolated from Plakortis angulospiculatus, it exhibits cytotoxicity against human breast cancer MCF-7 cells. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as styrenes, oxo monocarboxylic acid, carbobicyclic compound, cyclic ketone.
The molecule <smiles>CCCCNC(=O)[C@H](CO)NC(=O)C(=N/OC)\c1csc(N)n1</smiles> is an amino acid amide that is a carboxamide obtained by formal condensation between N-butyl-L-serinamide and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetic acid.  It is also related to or classified as oxime O-ether . It is also related to or classified as amino acid amide, 1,3-thiazoles, L-serine derivative.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@@H]5O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)NC(=O)C)CO)O[C@@H]8[C@H](O[C@H]([C@@H]([C@H]8O)O)O)CO)O)NC(=O)C)O)O</smiles> is a member of the class of neuraminic acids that is neuraminic acid attached in sequence to beta-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl, beta-D-galactopyranosyl, and beta-D-glucopyranosyl, residues by (2->3), (1->3), (1->3) and (1->4) glycosidic linkages. The galactosyl residue attached to the neuraminic acid is glycosylated at position 4 by a beta-D-acetamidogalactosyl residue, while the other galactosiyl residue has been glycosylated at position 4 by a beta-D-galactopyranosyl-(1->3)-2-acetamido-beta-D-galactopyranosyl residue. It is a member of neuraminic acids and an octasaccharide derivative. It derives from a beta-D-GalpNAc-(1->4)-[beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-Glcp.
The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C(=C3CCC(=O)[O-])C)CCC(=O)O.CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C(=C3CCC(=O)O)C)CCC(=O)[O-].[Fe].[Fe]</smiles> is a dimer of hematin in which an iron-oxygen bond links the central iron of one hematin to the oxygen of one of the carboxylates of the adjacent hematin.
The molecule <smiles>CC=C</smiles> is an alkene that is propane with a double bond at position 1. It has the role of xenobiotic. It has the role of refrigerant.  It is also related to or classified as alkene . It is also related to or classified as gas molecular entity.
The molecule <smiles>[H][C@]12C[C@]3([H])N(C\C1=C\C)[C@H]1C[C@@]4([C@H](OC(C)=O)C21)c1ccccc1N=C34</smiles> is vinorine. Its functional parent is ajmaline. It is also related to or classified as acetate ester .
The molecule <smiles>CCCCCCCCCC\C=C/[C@H](O)CC[C@@H](O)[C@H](N)CO</smiles> is A sphingoid that is octadec-7-ene substituted by an amino group at position 2 and hydroxy groups at positions 1, 3 and 6 (the 2R,3R,6R,7Z stereoisomer). It is isolated from the marine sponge Haliclona. It has the role of metabolite.  It is also related to or classified as sphingoid . It is also related to or classified as amino alcohol.
The molecule <smiles>CCCCNC(=O)[C@H](C)NC(=O)C(=N/OC)\c1csc(N)n1</smiles> is an amino acid amide that is a carboxamide obtained by formal condensation between N-butyl-L-alaninamide and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetic acid.  It is also related to or classified as oxime O-ether . It is also related to or classified as amino acid amide, 1,3-thiazoles, L-alanine derivative.
The molecule <smiles>CC(=O)OC1=C(C=C(C=C1OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC(=O)C)OC)OC</smiles> is a lignin that is the diacetate ester of syringylresinol. It is a lignan, a dimethoxybenzene, an acetate ester and a syringaresinol.
The molecule <smiles>C([C@@H]1[C@H]([C@H](C(O1)O)OP(=O)([O-])[O-])O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-ribofuranose-2,5-bisphosphate; major species at pH 7.3. It is a conjugate base of a D-ribofuranose-2,5-bisphosphate.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\COP(O)(=O)OP(O)(O)=O</smiles> is (E)-3,7,11,15-tetramethylhexadec-2-en-1-yl diphosphate. It is a conjugate acid of (E)-3,7,11,15-tetramethylhexadec-2-en-1-yl diphosphate(3-). It is also related to or classified as polyprenyl diphosphate.
The molecule <smiles>C[C@H](O)CSCCS(O)(=O)=O</smiles> is (S)-2-hydroxypropyl-CoM. It is a conjugate acid of (S)-2-hydroxypropyl-CoM(1-). It is also related to or classified as 2-hydroxypropyl-CoM .
The molecule <smiles>CC(C)CC(=O)OC(c1ccccc1)c1cc(O)c(C(O)=O)c(=O)[nH]1</smiles> is A carboxylic ester obtained by the formal condensation of the benzylic hydroxy group of 4-hydroxy-6-[hydroxy(phenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid with 3-methylbutanoic acid. It is isolated from the culture broth of Penicillium sp. SPF-32629 and acts as an inhibitor of the enzyme chymase (EC 3.4.21.39). It has the role of antimicrobial agent. It has the role of EC 3.4.21.39 (chymase) inhibitor. It has the role of Penicillium metabolite.  It is also related to or classified as carboxylic ester . It is also related to or classified as monocarboxylic acid, monohydroxypyridine, pyridone.
The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C</smiles> is the pentacyclic triterpenoid that is the 11-oxo derivative of beta-amyrin. Its functional parent is beta-amyrin. It is also related to or classified as pentacyclic triterpenoid, cyclic terpene ketone.
The molecule <smiles>CSCCCCCCCC[C@@H](C(=O)O)N</smiles> is an L-polyhomomethionine in which there are eight methylene groups between the alpha-carbon and sulfur atoms. It is a L-polyhomomethionine and a hexahomomethionine. It is a tautomer of a hexahomomethionine zwitterion.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCC(C(=O)[O-])O</smiles> is a 2-hydroxyoctadecenoate resulting from the deprotonation of the carboxy group of 2-hydroxyoleic acid; major species at pH 7.3. It is a conjugate base of a 2-hydroxyoleic acid.
The molecule <smiles>C[C@H]1C(=O)[C@H]([C@@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O</smiles> is a GDP-4-dehydro-L-fucose in which the anomeric centre of the fucose portion has beta-configuration. An intermediate formed during the de novo synthesis of GDP-L-fucose. It has a role as a mammalian metabolite.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 4-methoxy-N-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)O)O)O)O</smiles> is a glycosylglucose that is D-glucopyranose in which the hydroxy group at position 4 has been converted into the corresponding alpha-D-galactoside. It is a glycosylglucose and an alpha-D-galactoside.
The molecule <smiles>CC(C)CC(=O)OC(c1ccccc1)c1cc(O)cc(=O)[nH]1</smiles> is A carboxylic ester obtained by the formal condensation of the secondary hydroxy group of 4-hydroxy-6-[hydroxy(phenyl)methyl]pyridin-2(1H)-one with 3-methylbutanoic acid. It is isolated from the culture broth of Penicillium sp. SPF-32629 and acts as an inhibitor of the enzyme chymase (EC 3.4.21.39). It has the role of antimicrobial agent. It has the role of EC 3.4.21.39 (chymase) inhibitor. It has the role of Penicillium metabolite. It is also related to or classified as carboxylic ester . It is also related to or classified as monohydroxypyridine, pyridone.
The molecule <smiles>CCCCNC(=O)C(NC(=O)C(=N/OC)\c1ccco1)C(OC)OC</smiles> is A monocarboxylic acid amide obtained by formal condensation between N-butyl-3,3-dimethoxyalaninamide and (2Z)-2-(2-furyl)-2-(methoxyimino)acetic acid.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as oxime O-ether . It is also related to or classified as furans, acetal.
The molecule <smiles>CC(=CCC/C(=C/CC1=C2C(=C3C(=C1O)C[C@@H](C(O3)(C)C)O)C(=O)C4=C(O2)C=CC(=C4)O)/C)C</smiles> is a member of the class of pyranoxanthones that is 3,4-dihydro-2H,12H-pyrano[2,3-a]xanthen-12-one substituted by hydroxy groups at positions 3, 5 and 10, geminal methyl groups at position 2 and a (2E)-3,7-dimethylocta-2,6-dien-1-yl group at position 6. It has been isolated from the stems of Cratoxylum cochinchinense. It has a role as a metabolite and a plant metabolite. It is a member of pyranoxanthones, a member of phenols and a secondary alcohol.
The molecule <smiles>O=C1CNC(=O)CN1</smiles> is A cyclic peptide that is piperazine in which the hydrogens at positions 2 and 5 are replaced by oxo groups. It is also related to or classified as 2,5-diketopiperazines . It is also related to or classified as cyclic peptide.
The molecule <smiles>C1=C([C@H]([C@@H]([C@@H]([C@H]1Cl)Cl)Cl)Cl)Cl</smiles> is a chlorocyclohexene that is cyclohexene which carries 5 chlorines at positions 1,3,4,5 and 6, respectively. It has (3S,4R,5R,6S) configuration. It is an enantiomer of a (3R,4S,5S,6R)-1,3,4,5,6-pentachlorocyclohexene.
The molecule <smiles>[H][C@]1([18F])[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is 2-deoxy-2-((18)F)fluoro-beta-D-glucose. It is also related to or classified as 2-deoxy-2-fluoro-beta-D-glucose . It is also related to or classified as 2-deoxy-2-((18)F)fluoro-D-glucopyranose .
The molecule <smiles>CC(=O)NC=C(C(CO)C(O)=O)C(O)=O</smiles> is A dicarboxylic acid that is succinic acid substituted at position 2 by an acetamidomethylidene group and at position 3 by a hydroxymethyl group. Its functional parent is succinic acid. It is a conjugate acid of 3-(acetamidomethylene)-2-(hydroxymethyl)succinate(2-). It is also related to or classified as primary alcohol . It is also related to or classified as dicarboxylic acid, 3-hydroxy carboxylic acid.
The molecule <smiles>C[C@@H]1Oc2c3C=CC(C)(C)Oc3c3c(cc(=O)oc3c2[C@@H](O)[C@H]1C)-c1ccccc1</smiles> is A member of the class of coumarins that is 11,12-dihydro-2H,6H,10H-dipyrano[2,3-f:2',3'-h]chromen-2-one substituted by a phenyl group at position 4, methyl groups at positions 6, 6, 10 and 11 and a hydroxy group at position 12 (the 10S,11R,12S stereoisomer). Isolated from  Calophyllum brasiliense and Calophyllum soulattri, it exhibits anti-HIV activity. It has the role of metabolite. It has the role of HIV-1 reverse transcriptase inhibitor.  It is also related to or classified as secondary alcohol . It is also related to or classified as coumarins.
The molecule <smiles>CCCCNC(=O)[C@H](CS)NC(=O)C(=N/OC)\c1ccco1</smiles> is A  monocarboxylic acid amide obtained by formal condensation between N-butyl-L-cysteinamide and (2Z)-2-(2-furyl)-2-(methoxyimino)acetic acid.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as oxime O-ether . It is also related to or classified as furans, L-cysteine derivative.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](C[C@@H]4[C@@]3(CC[C@@H](C4)O)C)O</smiles> is a 3beta sterol that is 5alpha-androstane which is substituted by beta-hydroxy groups at positions 3 and 17 and by an alpha-hydroxy group at position 7. It has a role as a mammalian metabolite. It is a triol, a 7alpha-hydroxy steroid, a 3beta-sterol and a 17beta-hydroxy steroid. It derives from a 5alpha-androstane.
The molecule <smiles>[H]C(=O)CCC(=O)C(O)=O</smiles> is 2,5-dioxopentanoic acid. Its functional parent is valeric acid. It is a conjugate acid of 2,5-dioxopentanoate. It is also related to or classified as aldehyde . It is also related to or classified as dioxo monocarboxylic acid.
The molecule <smiles>CCCCCC(/C=C/C(C(C/C=C\\C/C=C\\CCCC(=O)O)O)O)O</smiles> is a trihydroxyicosatrienoic acid that is (5Z,8Z,13E)-icosatrienoic acid in which the three hydroxy groups are located at positions 11, 12 and 15. It has a role as a mouse metabolite. It is a trihydroxyicosatrienoic acid and a secondary allylic alcohol. It is a conjugate acid of an 11,12,15-trihydroxy-(5Z,8Z,13E)-icosatrienoate.
The molecule <smiles>O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[H][C@@]1(O[Sb]2(O)(O[C@@H](C([O-])=O)[C@@]1([H])O2)O[Sb]12([O-])O[C@@H](C([O-])=O)[C@@]([H])(O1)[C@]([H])(O2)[C@H](O)CO)[C@H](O)CO</smiles> is A D-gluconate adduct of indefinite composition containing between 30 and 34% of antimony(V), calculated with reference to dried and methanol-free substance. It is used as a treatment for leishmaniasis. It has the role of antineoplastic agent. It has the role of antileishmanial agent. It is also related to or classified as D-gluconate adduct.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 2-methoxy-N-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)=CCc1c(O)ccc(C(=O)[C@@H]2[C@@H](CC(C)=C[C@H]2c2c(O)cc(cc2O)-c2cc3ccc(O)cc3o2)c2ccc(O)cc2O)c1O</smiles> is A member of the class of 1-benzofurans isolated from Sorocea muriculata that has been shown to exhibit antibacterial activity against methicillin-resistant Staphylococcus aureus. It has the role of metabolite. It has the role of antibacterial agent. It has the role of antifungal agent. It is also related to or classified as resorcinols, 1-benzofurans, aromatic ketone.
The molecule <smiles>CCCCNC(=O)[C@H](CO)NC(=O)C(=N/OC)\c1ccco1</smiles> is A  monocarboxylic acid amide obtained by formal condensation between N-butyl-L-serinamide and (2Z)-2-(2-furyl)-2-(methoxyimino)acetic acid.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as oxime O-ether . It is also related to or classified as furans, L-serine derivative.
The molecule <smiles>[CH-]1[CH-][CH-][C-]([CH-]1)CCN2C(=O)C=CC2=O.[CH-]1C=CC=C1.[Fe]</smiles> is a member of pyrroles, a member of ferrocenes and a member of maleimides. It derives from a maleimide. It derives from a hydride of a ferrocene.
The molecule <smiles>[H][C@@]12C=C(C)CC[C@@]11[C@H](C)CCC1=C(C)CC[C@@H]2C(C)C</smiles> is A diterpene produced by a bacterial diterpene synthase from Allokutzneria albata. It has the role of bacterial metabolite. It is also related to or classified as diterpene . It is also related to or classified as polycyclic olefin, carbotricyclic compound.
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]3CCC5=C4C(=O)C[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 3beta-hydroxy steroid, a monosaccharide derivative and a steroid saponin.
The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CC(=O)C(O)=O</smiles> is keto-3-deoxy-D-manno-octulosonic acid. It is a conjugate acid of keto-3-deoxy-D-manno-octulosonate. It is also related to or classified as 3-deoxy-D-manno-octulosonic acid.
The molecule <smiles>[H][C@]12CC(C)=C[C@]3([H])c4c(O)cc(cc4O[C@@](Oc4cc(O)ccc14)(c1ccc(O)c4C=CC(C)(C)Oc14)[C@@]23[H])-c1cc2ccc(O)cc2o1</smiles> is an organic heteropentacyclic compound isolated from Sorocea muriculata and has been shown to exhibit antibacterial activity against methicillin-resistant Staphylococcus aureus. It has the role of metabolite. It has the role of antibacterial agent.  It is also related to or classified as phenols . It is also related to or classified as chromenes, organic heteropentacyclic compound, 1-benzofurans.