mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=NN(C(=O)C1)c1ccccc1</smiles> is A pyrazolone that is 2,4-dihydro-3H-pyrazol-3-one which is substituted at positions 2 and 5 by phenyl and methyl groups, respectively. It has the role of antioxidant. It has the role of radical scavenger. It is also related to or classified as pyrazolone.
The molecule <smiles>[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O</smiles> is conjugate base of deacetoxycephalosporin C. It is also related to or classified as cephalosporin carboxylic acid anion.
The molecule <smiles>C1CCNC(=O)/C=C/C2=CC(=C(C=C2)OS(=O)(=O)O)OC3=CC=C(C=C3)/C=C/C(=O)NCCCNC1</smiles> is a spermidine alkaloid with formula C25H29N3O7S that is biosynthesised by Arabidopsis thaliana. It has a role as a plant metabolite. It is an aryl sulfate, an azamacrocycle, a cyclic ether, an aromatic ether, a secondary amino compound, an enamide, a spermidine alkaloid and a secondary carboxamide. It derives from a 4-coumaric acid.
The molecule <smiles>CC1=CC(O)=C(C)C=C1</smiles> is A member of the class of phenols that phenol substituted by methyl groups at positions 2 and 5. It has the role of volatile oil component. It has the role of animal metabolite. It is also related to or classified as phenols .
The molecule <smiles>O[As](O)([O-])=O</smiles> is an arsenate ion resulting from the removal of one proton from arsenic acid. It is a conjugate acid of arsenate(2-). It is also related to or classified as arsenate ion.
The molecule <smiles>CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)OC</smiles> is an organic heterotetracyclic compound that is 1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene which is substituted by a methoxy group at position 6 and a methyl group at position 11. It is an aromatic ether, a morphinane alkaloid, a morphinane-like compound and an organic heterotetracyclic compound.
The molecule <smiles>[C@@]123[C@@H](NC4=C1C=CC=C4)[C@](C[C@]5([C@@H]2N(CC=C5)CC3)CC)(C(=O)OC)O</smiles> is A monoterpenoid indole alkaloid obtained by formal hydration across the 2,3-double bond of tabersonine. It has the role of plant metabolite. Its functional parent is tabersonine. It is also related to or classified as methyl ester . It is also related to or classified as tertiary alcohol . It is also related to or classified as organic heteropentacyclic compound, alkaloid ester, tertiary amino compound, monoterpenoid indole alkaloid.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CN=CC=C3)C</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CCCCCCCCSC)=NO</smiles> is an aliphatic aldoxime resulting from the formal condensation of 9-(methylsulfanyl)nonanal with hydroxylamine. It is also related to or classified as aliphatic aldoxime .
The molecule <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C)OC</smiles> is LSM-13798. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CSCCC[C@@H](C(=O)O)NO</smiles> is a class of N-hydroxy-alpha-amino-acids consisting of homologues of N-hydroxymethionine where there is a minimum of four methylene groups between the alpha-carbon and sulfur atoms. It is a N-hydroxy-alpha-amino-acid and a methyl sulfide. It is a conjugate acid of a N-hydroxy-L-polyhomomethioninate.
The molecule <smiles>COC(=O)[C@H]1C(=O)c2c(C)c3C=C4C(C=C)=C(C)C5=[N+]4[Mg--]46n3c2C1=C1[C@@H](CCC([O-])=O)[C@H](C)C(C=c2c(C)c(C=C)c(=C5)n42)=[N+]61</smiles> is A cyclic tetrapyrrole anion that is the conjugate base of divinyl chlorophyllide a, arising from deprotonation of the carboxy group. It is a conjugate acid of divinyl chlorophyllide a(2-). It is also related to or classified as cyclic tetrapyrrole anion.
The molecule <smiles>Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O</smiles> is A pyrimidine 2'-deoxyribonucleoside that is the L-enantiomer of thymine. A synthetic thymidine nucleoside analogue with activity against HBV DNA polymerase. It has the role of antiviral drug. It has the role of EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor. Its functional parent is thymine. It is also related to or classified as pyrimidine 2'-deoxyribonucleoside.
The molecule <smiles>C/C=C/C=C/CO</smiles> is a medium-chain primary fatty alcohol that is hexan-1-ol with two trans double bonds at positions 2 and 4. It has a role as a fragrance and a flavouring agent. It is a primary allylic alcohol, a medium-chain primary fatty alcohol and an alkenyl alcohol.
The molecule <smiles>S(C(=O)C/C=C/C=C\CCCCCC)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O</smiles> is A medium-chain unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3E,5Z)-dodecadienoic acid. It is a conjugate acid of (3E,5Z)-dodecadienoyl-CoA(4-).  It is also related to or classified as (3E,5Z)-dienoyl-CoA . It is also related to or classified as medium-chain fatty acyl-CoA, unsaturated fatty acyl-CoA.
The molecule <smiles>O(C(=O)CCCCCCC\C=C\CCCCCCCC)C</smiles> is Methyl (9E)-9-octadecenoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>C(\CCCCCCCCSC)=N/O</smiles> is an 8-(methylsulfanyl)nonanal oxime in which the oxime moiety has E configuration.  It is also related to or classified as 9-(methylsulfanyl)nonanal oxime . It is also related to or classified as omega-(methylsulfanyl)-(E)-alkanal oxime.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C4=CC=CC(=C4)F</smiles> is N-[(5S,6R,9R)-8-(3-fluorophenyl)sulfonyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCC(=S)OC(C)C</smiles> is O-propan-2-yl hexanethioate. Its functional parent is propan-2-ol. It is also related to or classified as thionoester .
The molecule <smiles>O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)COP([O-])([O-])=O</smiles> is tetraanion of D-ribulose 1,5-bisphosphate arising from deprotonation of all four phosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCCCC[C@@H](/C=C/C1=C(C(=O)CC1)CCCCCCC(=O)[O-])O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin B1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an organic molecular entity, a prostaglandins B and a prostaglandin carboxylic acid anion. It is a conjugate base of a prostaglandin B1.
The molecule <smiles>O=c1[nH]sc2ccccc12</smiles> is an organic heterobicyclic compound based on a fused 1,2-thiazole and benzene bicyclic ring skeleton, with the S atom positioned adjacent to one of the positions of ring fusion. It has the role of sensitiser. It has the role of xenobiotic. It has the role of disinfectant. It has the role of platelet aggregation inhibitor. It has the role of environmental contaminant. It has the role of drug allergen. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound.
The molecule <smiles>C[C@H]1C[C@H]2[C@@]34[C@@H]([C@H]5[C@@]6([C@@H]([C@@H]3[C@H]7[C@](O7)([C@H]([C@@]2([C@H]1OC(=O)/C=C/C=C\\[C@H]([C@H]8CC[C@@H]([C@@H]8C)C[C@@]6(C)O)OC(=O)CC(C)C)O)O)CO)O[C@](O5)(O4)C9=CC=CC=C9)O)C</smiles> is a diterpenoid of the class of daphnane-type terpenes. It is isolated from Trigonostemon reidioides and has been shown to exhibit insecticidal activity. It has a role as a metabolite and an insecticide. It is a diterpenoid, an ortho ester, an epoxide and a terpene lactone.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)CCC4=CC=CC=C4</smiles> is 3-methoxy-N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-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](C(=O)NCC(=O)N[C@@H](CO)C(=O)O)N</smiles> is a tripeptide composed of L-alanine, glycine, L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a glycine and a L-serine.
The molecule <smiles>C1C=2C(N(C([C@](C1)(N[C@H](C(=O)OCC)CCC3=CC=CC=C3)[H])=O)CC(O)=O)=CC=CC2.Cl</smiles> is A hydrochloride salt resulting from the reaction of benazepril with 1 mol eq. of hydrogen chloride. It is used as a prodrug for angiotensin-converting enzyme inhibitor benazeprilat in the treatment of hypertension and heart failure. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It is also related to or classified as hydrochloride.
The molecule <smiles>C(CCCCCCCSC)=NO</smiles> is an aliphatic aldoxime resulting from the formal condensation of 8-(methylsulfanyl)octanal with hydroxylamine. It is also related to or classified as aliphatic aldoxime .
The molecule <smiles>CC(C)(C)OC(=O)N[C@H](CC1=CC=CC=C1)C(O)=O</smiles> is A D-phenylalanine derivative that is D-phenylalanine in which the amino group is replaced by a (tert-butoxycarbonyl)amino group. It is also related to or classified as tert-butyl ester . It is also related to or classified as D-phenylalanine derivative.
The molecule <smiles>[NH3+][C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H]1O</smiles> is an organophosphate oxoanion that is the conjugate base of D-galactosamine 6-phosphate, obtained by deprotonation of the phosphate OH groups and protonation of the 2-amino group. Major structure at pH 7.3. It has the role of Escherichia coli metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC)C</smiles> is a benzoate ester that is the methyl ester of 2-{[(4,6-dimethylpyrimidin-2-yl)carbamoyl]sulfamoyl}benzoic acid. It has a role as a herbicide and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a member of pyrimidines, a benzoate ester and a N-sulfonylurea.
The molecule <smiles>S1C2=C(C=3C1=CC=CC3)C=CC=4C2=CC=CC4</smiles> is Benzo[b]naphtho[2,1-d]thiophene. It is also related to or classified as organic heterotricyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>COC(=O)C1=C2C(=CN1)C1=C(NC3=CC(O)=CC=C13)C1=C2C2=CC=CC=C2N1</smiles> is A organic heterohexacyclic compound that is 12,13-dihydro-6H-indolo[2,3-a]pyrrolo[3,4-c]carbazole in which the hydrogens at positions 5 and 10 are substituted by a methoxycarbonyl and hydroxy groups, respectively. It is synthesized by a gene cluster found in environmental DNA and exhibits cytotoxic activity against human HCT116 cancer cells and Staphylococcus aureus. It has the role of toxin. It has the role of antibacterial agent. It has the role of antineoplastic agent. It is also related to or classified as methyl ester . It is also related to or classified as phenols . It is also related to or classified as indolocarbazole alkaloid, secondary amino compound, organic heterohexacyclic compound.
The molecule <smiles>C1=CC(=O)O[C@H]1CC(=O)O</smiles> is the (S)-enantiomer of 5-oxo-2,5-dihydro-2-furylacetic acid. It is a conjugate acid of a (S)-5-oxo-2,5-dihydro-2-furylacetate. It is an enantiomer of a (R)-5-oxo-2,5-dihydro-2-furylacetic acid.
The molecule <smiles>C(\CCCCCCCSC)=N/O</smiles> is A 8-(methylsulfanyl)octanal oxime in which the oxime moiety has E configuration.  It is also related to or classified as 8-(methylsulfanyl)octanal oxime . It is also related to or classified as omega-(methylsulfanyl)-(E)-alkanal oxime.
The molecule <smiles>COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3O)OC)O)O</smiles> is a trihydroxyflavone that is flavone substituted by hydroxy groups at positioms 5, 2' and 5' and methoxy groups at positions 3, 7 and 4' respectively. It has a role as a plant metabolite. It is a trihydroxyflavone and a trimethoxyflavone. It derives from a flavone.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC1=CC=CC=C1C(=O)NCCN</smiles> is A branched heptasaccharide consisting of four alpha-D-mannosyl residues, one beta-D-mannosyl residue and two N-acetyl-beta-D-glucosamine residues, one of which at the reducing end is bonded to the the aryl amino group of 2-amino-N-(2-aminoethyl)benzamide. It is also related to or classified as heptasaccharide derivative.
The molecule <smiles>CCC(=O)N1[C@@H]([C@@H]([C@@H]1CO)C2=CC=C(C=C2)C=CC)CNC(=O)C3=CC=NC=C3</smiles> is LSM-40347. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCCC[C@H](CC(=O)O[C@H](CCCCCCC)CC(=O)O)O</smiles> is a 3-hydroxydecanoyl-3-hydroxydecanoic acid in which both stereocentres have R configuration. It is a conjugate acid of a (R,R)-3-(3-hydroxydecanoyloxy)decanoate.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C(=O)CC3CC3)C)OC)C</smiles> is N-[(5R,6S,9R)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)NCCc1c[nH]cn1</smiles> is A member of the class of acetamides that is acetamide comprising histamine having an acetyl group attached to the side-chain amino function. It has the role of human metabolite. Its functional parent is histamine. It is also related to or classified as acetamides, imidazoles.
The molecule <smiles>[H]C(CCCCCCSC)=NO</smiles> is an aliphatic aldoxime resulting from the formal condensation of 7-(methylsulfanyl)heptanal with hydroxylamine. It is also related to or classified as aliphatic aldoxime .
The molecule <smiles>CC1=C(SC2=NC=NC(=C12)NCC(C3=CC=C(C=C3)[N+](=O)[O-])O)C</smiles> is 2-[(5,6-dimethyl-4-thieno[2,3-d]pyrimidinyl)amino]-1-(4-nitrophenyl)ethanol. It is also related to or classified as thienopyrimidine . It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>C[C@@H](C(=O)CCC(C)C)[C@]1([C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)O)C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)OC(=O)C1=CC(=C(C=C1)OC)OC)OC(=O)C)O</smiles> is a steroid saponin isolated from Ornithogalum thyrsoides and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, a 17-hydroxy steroid, an acetate ester, a benzoate ester, a cholestanoid and a steroid saponin. It derives from a 3,4-dimethoxybenzoic acid.
The molecule <smiles>C[C@H]([C@H](C(=O)N(CCC[C@@H](C(=O)O)NC(=O)[C@@H](CCCN(C=O)O)N)O)NC(=O)[C@@H](CCCN(C=O)O)N)O</smiles> is a tetrapeptide hydroxamate siderophore that is isolated from Streptomyces coelicolor. It has a role as a siderophore and a bacterial metabolite. It is a tetrapeptide, a hydroxamic acid and a member of formamides. It is a conjugate acid of a coelichelin(3-).
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCC=2C=CC=CC2)O)O)NC(CCCCCCC)=O</smiles> is A synthetic sphingoid in which C16 phytosphingosine is substituted at O-1, C-16 and N with respectively an alpha-D-galactopyranosyl group, a phenyl group and an octanoyl group. Its functional parent is C16 phytosphingosine. It is also related to or classified as sphingoid .
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=NC2=C(N1COCCO)N=C(NC2=O)N</smiles> is an oxopurine that is guanine substituted by a (2-hydroxyethoxy)methyl substituent at position 9. Used in the treatment of viral infections. It has a role as an antiviral drug and an antimetabolite. It is an oxopurine and a member of 2-aminopurines. It derives from a guanine.
The molecule <smiles>C(\CCCCCCSC)=N/O</smiles> is A 7-(methylsulfanyl)heptanal oxime in which the oxime moiety has E configuration.  It is also related to or classified as 7-(methylsulfanyl)heptanal oxime . It is also related to or classified as omega-(methylsulfanyl)-(E)-alkanal oxime.
The molecule <smiles>NC1=NC=NC2=C1N=NN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)C3</smiles> is A 2'-deoxyribonucleoside 5'-monophosphate that is the 8-aza analogue of 2'-deoxyadenosine 5'-monophosphate. It has the role of Mycoplasma genitalium metabolite. Its functional parent is 8-azaadenine.  It is also related to or classified as N-glycosyl compound . It is also related to or classified as 2'-deoxyribonucleoside 5'-monophosphate, nucleoside monophosphate analogue, triazolopyrimidines.
The molecule <smiles>C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)CC4)C)O)C)(C(=O)COC(=O)C)O</smiles> is a steroid ester that is pregn-4-en-21-yl acetate substituted by oxo group at positions 3 and 20, a methyl group at position 6 and hydroxy groups at positions 11 and 17 respectively. It is a 3-oxo-Delta(4) steroid, a steroid ester, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.
The molecule <smiles>CCCBr</smiles> is A bromoalkane that is propane carrying a bromo substituent at position 1. It has the role of solvent. It has the role of neurotoxin. It is also related to or classified as bromohydrocarbon, bromoalkane.
The molecule <smiles>COC1=CC=CC2=C1C(=CN2)CN</smiles> is an aminoalkylindole that is 3-(aminomethyl)indole in which the hydrogen at position 4 has been replaced by a methoxy group. It has a role as an Arabidopsis thaliana metabolite. It is an aminoalkylindole and an aromatic ether. It is a conjugate base of a 4-methoxy-3-indolylmethylamine(1+).
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCC(NCCCCCCCCC=2C=CC=CC2)=O)O)O)NC(CCCCCCC)=O</smiles> is A synthetic alpha-galactosylsphingamide in which the galactose ring carries a (2S,3S,4R)-3,4-dihydroxy-2-(octanoylamino)-8-oxo-8-[(8-phenyloctyl)amino]octyl moiety at O-1. It is also related to or classified as alpha-galactosylsphingamide.
The molecule <smiles>CC12CCC(=O)N1C3=C(C(=O)N2)SC4=NC(=C5CCCCC5=C34)N6CCOCC6</smiles> is LSM-19776. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>C(CCCCSC)=NO</smiles> is an aliphatic aldoxime resulting from the formal condensation of 5-(methylsulfanyl)pentanal with hydroxylamine. It is also related to or classified as aliphatic aldoxime . It is also related to or classified as methyl sulfide .
The molecule <smiles>[H]C(=C([H])C(=O)c1c(O)cc(O)cc1O)c1ccc(O)c(O)c1</smiles> is A member of the class of chalcones that is chalcone substituted by hydroxy groups at positions 2', 3, 4, 4', and 6'. Its functional parent is chalcone. It is a conjugate acid of 2',3,4,4',6'-pentahydroxychalcone(1-). It is also related to or classified as chalcones .
The molecule <smiles>CCCCCCCCCCCC#CCCCCC(O)=O</smiles> is an octadecynoic acid having its triple bond at position 6. It is also related to or classified as octadecynoic acid.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC[C@@H]3[C@H]([C@@H]([C@@H]([C@H](O3)OC[C@@H]4[C@H]([C@@H]([C@@H](C(O4)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O)CO)O)O)O)O)O)O</smiles> is a branched mannopentaose comprised of a linear tetrasaccharide unit of D-mannose residues linked sequentially alpha(1->2), alpha(1->6) and alpha(1->6), to the residue at the reducing end is also linked alpha(1->2) a fifth D-mannose residue.
The molecule <smiles>COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]22CCC(=O)O2)[C@H]13</smiles> is eplerenone. It has the role of antihypertensive agent. It has the role of aldosterone antagonist.  It is also related to or classified as methyl ester . It is also related to or classified as gamma-lactone .    It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as epoxy steroid, oxaspiro compound, organic heteropentacyclic compound, steroid acid ester.
The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O</smiles> is a brassinosteroid that is castasterone carrying an alpha-D-glucosyl residue at position O-23. It has a role as a plant metabolite. It is a 2alpha-hydroxy steroid, a 22-hydroxy steroid, a 3alpha-hydroxy steroid, a 6-oxo steroid, a brassinosteroid, a steroid saponin and an alpha-D-glucoside. It derives from a castasterone.
The molecule <smiles>O[C@H](CCCCCCC)CC(O[C@H](CCCCCCC)CC(O)=O)=O</smiles> is A 3-hydroxydecanoyl-3-hydroxydecanoic acid in which both stereocentres have R configuration. It is a conjugate acid of (R,R)-3-(3-hydroxydecanoyloxy)decanoate. It is also related to or classified as 3-hydroxydecanoyl-3-hydroxydecanoic acid .
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4=CC=C(C=C4)F</smiles> is LSM-40352. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4CC4</smiles> is 1-[(4S,7R,8R)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(\CCCCSC)=N/O</smiles> is A 5-(methylsulfanyl)pentanal oxime in which the oxime moiety has E configuration.  It is also related to or classified as 5-(methylsulfanyl)pentanal oxime . It is also related to or classified as omega-(methylsulfanyl)-(E)-alkanal oxime.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is N-[(5S,6S,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC(C(CO)O)O</smiles> is a triol comprising heptane substituted with hydroxy groups at C-1, -2 and -3. It derives from a hydride of a heptane.
The molecule <smiles>CCCCCCCCCCC([O-])=O</smiles> is A medium-chain fatty acid anion that is the conjugate base of undecanoic acid; used in tandem with testosterone cation in the treatment of male hypogonadism. Major species at pH 7.3. It has the role of human metabolite.  It is also related to or classified as medium-chain fatty acid anion . It is also related to or classified as straight-chain saturated fatty acid anion.
The molecule <smiles>[H]OB([H])[H]</smiles> is the simplest borinic acid, consisting of borane with one of the hydrogens substituted by a hydroxy group. It is also related to or classified as borinic acids .