mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1(C=CC2=CC3=C(C=C2O1)OC[C@@]4([C@H]3OC5=C4C=CC(=C5)O)O)C</smiles> is a benzofuropyranochromene that is 3H,7H-[1]benzofuro[3,2-c]pyrano[3,2-g]chromene substituted at positions 7a and 10 by hydroxy groups and at position 3 by a gem-dimethyl group. It has a role as a phytoalexin.
The molecule <smiles>C[C@H]1C[C@@H](C)\C=C(C)\C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3ccccc23)C(=O)N[C@H](CC(=O)O1)c1ccc(O)c(O)c1</smiles> is A  cyclodepsipeptide isolated from Jaspis splendens. It has the role of antineoplastic agent. It has the role of animal metabolite. It has the role of marine metabolite.  It is also related to or classified as catechols . It is also related to or classified as cyclodepsipeptide . It is also related to or classified as organobromine compound . It is also related to or classified as indoles.
The molecule <smiles>[H]C(=CC(Cl)=C([H])C(O)=O)C(O)=O</smiles> is A monochloromuconic acid carrying a chloro group at position 3. It is also related to or classified as monochloromuconic acid.
The molecule <smiles>CC(C)N1C2=CC=CC=C2C(=C1/C=C/[C@H](C[C@@H](CC(=O)O)O)O)C3=CC=C(C=C3)F</smiles> is a (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid diastereoisomer in which both chiral centres have S configuration. It is an enantiomer of a (3R,5R,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid.
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)C(=O)C3=CN=CC=C3)C</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(3-pyridinyl)methyl]-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>[H][C@@]1(C[C@]2(C)[C@]([H])(CC[C@@]3(C)[C@H](C[C@H](OC)[C@H](N)C(O)=O)C(C)=CC[C@]23[H])C(C)(C)[C@@H]1O)O[C@@H]1O[C@@H](C)[C@H](OC(=O)c2cccc(O)c2)[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O</smiles> is A diterpenoid antibiotic isolated from the culture broth of Nocardia brasiliensis IFM0406. It exhibits antitumour  and strong immunosuppressive activity. It has the role of antimicrobial agent. It has the role of antineoplastic agent. It has the role of immunosuppressive agent. It has the role of bacterial metabolite. It is also related to or classified as diterpenoid . It is also related to or classified as N-acetyl-D-glucosaminide . It is also related to or classified as phenols . It is also related to or classified as benzoate ester, carbotricyclic compound, non-proteinogenic alpha-amino acid.
The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C)C</smiles> is N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](C1=CN=C(C=C1)C(F)(F)F)[S@](=NC#N)(=O)C</smiles> is a [methyl(oxido){1-[6-(trifluoromethyl)pyridin-3-yl]ethyl}-lambda(6)-sulfanylidene]cyanamide that has R configuration at both the sulfur atom and at the carbon attached to position 3 of the pyridine ring. It is an enantiomer of a (SC,SS)-sulfoxaflor.
The molecule <smiles>C[C@H](O)C[C@@H](C)\C=C(/C)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1c(Br)[nH]c2ccccc12)C(N)=O</smiles> is A depsipeptide isolated from Jaspis splendens. It has the role of antineoplastic agent. It has the role of animal metabolite. It has the role of marine metabolite. It is also related to or classified as depsipeptide .  It is also related to or classified as organobromine compound . It is also related to or classified as indoles.
The molecule <smiles>C(=C/C(=O)[O-])\\C(=C/C(=O)C(=O)[O-])\\[N+](=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 4-nitro-6-oxohepta-2,4-dienedioic acid; major species at pH 7.3. It is a conjugate base of a 4-nitro-6-oxohepta-2,4-dienedioic acid.
The molecule <smiles>[C@H]1([C@H]([C@@H](O[C@]2(O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)COC(C3=C(C=C(C=C3O)O)C)=O)[H])O[C@@H]([C@H]1O)COC(=O)C4=C(C=C(C=C4O)O)C)O)O</smiles> is A glycosyl glycoside derivative that consists of alpha,alpha-trehalose substituted at positions 6 and 6' by O-2,4-dihydroxy-6-methylbenzoyl groups. It is isolated from the culture broth of actinomycete, Nonomuraea, and has antitumor activity. It has the role of metabolite. It has the role of antimicrobial agent. Its functional parent is alpha,alpha-trehalose. Its functional parent is o-orsellinic acid. It is also related to or classified as resorcinols, benzoate ester, glycosyl glycoside derivative.
The molecule <smiles>[H][C@@]1(CCCO1)C1=C(N2C(=O)[C@@]([H])([C@H](C)O)[C@@]2([H])S1)C(O)=O</smiles> is 6beta-[(S)-1-hydroxyethyl]-2-[(R)-tetrahydrofuran-2-yl]pen-2-em-3-carboxylic acid. It is a conjugate acid of 6beta-[(S)-1-hydroxyethyl]-2-[(R)-tetrahydrofuran-2-yl]pen-2-em-3-carboxylate. It is also related to or classified as faropenem .
The molecule <smiles>O(C(=O)C1=CC(O)=C(O)C(O)=C1)C[C@H]2O[C@@H](O[C@@]34[C@]5([C@@](C3)([C@H](O)C[C@@]4(OC5=O)C)[H])COC(=O)C6=CC=CC=C6)[C@H](O)[C@@H](O)[C@@H]2O</smiles> is A monoterpene glycoside that is albiflorin carrying a galloyl substituent at position 6. Isolated from the roots of Paeonia lactiflora. It has the role of androgen antagonist. It has the role of antineoplastic agent. It has the role of plant metabolite. Its functional parent is albiflorin. It is also related to or classified as beta-D-glucoside . It is also related to or classified as secondary alcohol .   It is also related to or classified as gamma-lactone . It is also related to or classified as bridged compound, gallate ester, monoterpene glycoside.
The molecule <smiles>O[C@@H]1C([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)(CC[C@H]([C@]5(O)C)C)C(O)=O)[H])=CC3)C)(CC2)C)[H])(C[C@H]1O)C)[H])(CO)CO</smiles> is A pentacyclic triterpenoid that is urs-12-ene carrying a carboxy substituent at position 28 as well as five hydroxy substituents at positions 2, 3, 19, 23 and 24 (the 2alpha,3beta stereoisomer). It has the role of plant metabolite.   It is also related to or classified as pentol . It is also related to or classified as pentacyclic triterpenoid, hydroxy monocarboxylic acid.
The molecule <smiles>C1=CC(=CC=C1C(=CCl)C2=CC=C(C=C2)Cl)Cl</smiles> is a chlorophenylethylene that is chloroethene in which the methylene hydrogens are replaced by 4-chlorophenyl groups. It has a role as an environmental contaminant. It is a member of monochlorobenzenes and a chlorophenylethylene.
The molecule <smiles>CCOC(=O)C[C@@H](NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C\C(C)=C\[C@H](C)C[C@H](C)O)c1ccc(O)cc1</smiles> is A depsipeptide isolated from Jaspis splendens. It has the role of antineoplastic agent. It has the role of animal metabolite. It has the role of marine metabolite. It is also related to or classified as depsipeptide . It is also related to or classified as ethyl ester .  It is also related to or classified as phenols . It is also related to or classified as organobromine compound . It is also related to or classified as indoles.
The molecule <smiles>C1=CC=C(C=C1)OC2=CC=CC(=C2)CO</smiles> is a member of the class of benzyl alcohols that is benzyl alcohol bearing a phenoxy substituent at C-3. It is a metbaolite of the insecticide permethrin. It has a role as a marine xenobiotic metabolite. It is a member of benzyl alcohols and an aromatic ether.
The molecule <smiles>CC1(C)Oc2c(C=C1)c(O)c1c(oc3c(O)cccc3c1=O)c2C(C)(C)C=C</smiles> is A member of the class of pyranoxanthones that is  2H,6H-pyrano[3,2-b]xanthen-6-one substituted by hydroxy groups at positions 5 and 10, geminal methyl groups at position 2 and a 2-methylbut-3-en-2-yl group at position 12. It is isolated from the roots of Calophyllum blancoi and exhibits antiviral activity against coronavirus. It has the role of antiviral agent. It has the role of metabolite. It is also related to or classified as polyphenol, pyranoxanthones.
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)C3CC3)C)OC)C</smiles> is N-[(5R,6S,9R)-8-[cyclopropyl(oxo)methyl]-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(C)(C)c1onc(O)c1C[C@H](N)C(O)=O</smiles> is A non-proteinogenic L-alpha-amino acid that is L-alanine in which one of the methyl hydrogens is replaced by a 5-tert-butyl-3-hydroxy-isooxazol-4-yl group. It has the role of metabolite. It is also related to or classified as isoxazoles . It is also related to or classified as non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C(CSC[C@@H](C(=O)[O-])[NH3+])[C@@H](C(=O)[O-])[NH3+]</smiles> is dizwitterionic form of L-cystathionine arising from transfer of two protons from the carboxy to the amino groups; major species at pH 7.3. It is a tautomer of a L-cystathionine.
The molecule <smiles>COC(=O)C[C@@H](NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C\C(C)=C\[C@H](C)C[C@H](C)O)c1ccc(O)cc1</smiles> is A depsipeptide isolated from Jaspis splendens. It has the role of antineoplastic agent. It has the role of animal metabolite. It has the role of marine metabolite. It is also related to or classified as depsipeptide .  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 organobromine compound . It is also related to or classified as indoles.
The molecule <smiles>CCCCN(CCCC)C1=NC(=NC2=CC=CC=C21)C3=CC=NC=C3</smiles> is a member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by pyridin-4-yl and dibutylnitrilo groups, respectively. It is a member of quinazolines, a tertiary amino compound and a member of pyridines.
The molecule <smiles>[H][C@@]1(CC=C(C)[C@]2([H])[C@@]1([H])[C@]1([H])C(=O)[C@@]3(O[C@]21c1ccccc1)C(=O)OC[C@@]3(C)C=C)[C@H](C)CCC=C(C)C</smiles> is Biyouyanagin A. It has the role of metabolite. It is also related to or classified as terpene lactone.
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)Cl)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(3-chlorophenyl)-3-[(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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CC(=C(C=C1)N=CN(C)C=NC2=C(C=C(C=C2)C)C)C</smiles> is a tertiary amino compound that is 1,3,5-triazapenta-1,4-diene substituted by a methyl group at position 3 and 2,4-dimethylphenyl groups at positions 1 and 5. It has a role as an acaricide, a xenobiotic, an environmental contaminant and an insecticide. It is a tertiary amino compound and a member of formamidines.
The molecule <smiles>CCN(CC)c1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1</smiles> is an organic cation that is 6a,12a-dihydrobenzo[a]phenoxazin-7-ium substituted by amino and dimethylamino groups at positions 5 and 9 respectively. The chloride salt is the histological dye 'nile blue A'. It is also related to or classified as organic cation.
The molecule <smiles>CC(=[OH+])N(CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)NCC(=O)N1)CCCN(C(=[OH+])C)O)CCCN(C(=[OH+])C)O)O.[Fe]</smiles> is a member of the class of ferrichromes that is an iron(III) chelate of a homodetic cyclic peptide made up of a tripeptide of glycine and a tripeptide of N(4)-acetyl-N(4)-hydroxy-L-ornithine. It has a role as an Escherichia coli metabolite.
The molecule <smiles>C[C@H](O)C[C@@H](C)\C=C(/C)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1c(Br)[nH]c2ccccc12)C(=O)N[C@H](CC(O)=O)c1ccc(O)cc1</smiles> is A  depsipeptide isolated from Jaspis splendens. It has the role of antineoplastic agent. It has the role of animal metabolite. It has the role of marine metabolite. It is also related to or classified as depsipeptide .  It is also related to or classified as phenols . It is also related to or classified as organobromine compound . It is also related to or classified as indoles.
The molecule <smiles>C[C@H]1C[C@@]2(CO2)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]1O)C)O)C)C)C)O)C</smiles> is a 14-membererd macrolide containing ten stereocentres carrying one epoxymethano, three hydroxy and five methyl substituents. It is the aglycone of the antibiotic oleandomycin. It is a macrolide, a cyclic ketone, a triol and a spiro-epoxide.
The molecule <smiles>[H][C@]1(NC(=O)[C@@H](NC(=O)c2csc(n2)[C@@H](NC(=O)c2csc(n2)[C@@H](NC1=O)C(C)C)C(C)C)C(C)C)[C@@H](C)O</smiles> is A homodetic cyclic peptide that consists of L-valine and L-threonine as the amino acid residues. It is isolated from Lissoclinum bistratum and exhibits antitumour activity against the human colon tumour cell line. It has the role of metabolite. It has the role of antineoplastic agent.  It is also related to or classified as macrocycle . It is also related to or classified as homodetic cyclic peptide.
The molecule <smiles>[O-]Cl(=O)(=O)=O.Nc1ccc2cc3ccc(N)cc3[n+](CCCC(O)=O)c2c1</smiles> is ATTO 465-2. It has the role of fluorochrome. It is also related to or classified as aminoacridines, organic perchlorate salt.
The molecule <smiles>C1CCC2=C(C1)C(=O)N(C2=O)C3=CC=C(C=C3)Br</smiles> is a dicarboximide that is 3,4,5,6-tetrahydrophthalimide in which the hydrogen attached to the nitrogen is replaced by a p-bromophenyl group. It is a secondary amide, an organonitrogen heterocyclic compound, a member of maleimides, a member of bromobenzenes and an organic heterobicyclic compound.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C(=C(C(=O)NC2=O)O)O)CO)O</smiles> is a pyrimidine 2'-deoxyribonucleoside having 5,6-dihydroxyuracil as the nucleobase. It has a role as a Mycoplasma genitalium metabolite. It derives from a 2'-deoxyuridine.
The molecule <smiles>C[C@H]1C[C@@H](C)\C=C(C)\C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3cc(Br)ccc23)C(=O)N[C@H](CC(=O)O1)c1ccc(O)cc1</smiles> is A cyclodepsipeptide isolated from Jaspis splendens. It has the role of antineoplastic agent. It has the role of animal metabolite. It has the role of marine metabolite.  It is also related to or classified as cyclodepsipeptide . It is also related to or classified as organobromine compound . It is also related to or classified as indoles.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=C3F)C</smiles> is N-[(4S,7S,8R)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-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>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)O</smiles> is a branched amino tetrasaccharide consisting of three alpha-L-rhamnose residues linked sequentially (1->2) and (1->3) (one at the reducing end) and a single N-acetyl beta-D-glucosaminyl residue linked (1->3) to the central rhamnose.
The molecule <smiles>[C@](CO/C=C\CCCCCCCCCCCCCCCC)(OC(=O)CCCCCCCCCCCCCC)([H])COP(OCCN)(O)=O</smiles> is PE(P-18:0/15:0). It is also related to or classified as phosphatidylethanolamine O-18:1_15:0 . It is also related to or classified as 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine .
The molecule <smiles>C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a glycosylfructose consisting of an alpha-D-glucopyranosyl residue joined to D-fructopyranose via a (1->5)-linkage. An isomer of sucrose. It has a role as a sweetening agent.
The molecule <smiles>[C@@]1([C@H](O)C)(C(N[C@H](C2=NC(=CO2)C(=O)N[C@H](C3=NC(=CS3)C(N[C@@H](C(C)C)C(=O)N1)=O)C(C)C)C(C)C)=O)[H]</smiles> is A homodetic cyclic peptide that consists of L-valine and L-threonine as the amino acid residues. It is isolated from Lissoclinum bistratum and exhibits antitumour activity against the human colon tumour cell line. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as secondary carboxamide .     It is also related to or classified as macrocycle . It is also related to or classified as homodetic cyclic peptide, organic heterotricyclic compound, 1,3-thiazoles, 1,3-oxazoles.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CNC=N2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC3=CNC=N3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N)NC(=O)[C@@H]4CCCN4C(=O)[C@@H]5CCCN5C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)N</smiles> is a corticotropin-releasing hormone from sheep composed of Ser, Gln, Glu, Pro, Pro, Ile, Ser, Leu, Asp, Leu, Val, Phe, His, Leu, Leu, Arg, Glu, Val, Leu, Glu, Met, Thr, Lys, Ala, Asp, Gln, Leu, Ala, Gln, Gln, Ala, His, Ser, Asn, Arg, Lys, Leu, Leu, Asp, Ile and Ala-NH2 residues joined in sequence. It has a role as a diagnostic agent. It is a corticotropin-releasing hormone and a peptidyl amide.
The molecule <smiles>CN(C)C(=O)C1=C(C=C(C=C1)NC=O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC</smiles> is a member of the class of benzamides that is N,N-dimethylbenzamide substituted by a formylamino group at position 4 and a [(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl group at position 2. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a sulfonamide, a member of pyrimidines, an aromatic ether, a member of ureas and a member of benzamides.
The molecule <smiles>C[C@H]1C[C@@H](C)\C=C(C)\C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CC(=O)O1)c1ccc(O)cc1</smiles> is A cyclodepsipeptide isolated from Jaspis splendens. It has the role of antineoplastic agent. It has the role of animal metabolite. It has the role of marine metabolite.  It is also related to or classified as phenols . It is also related to or classified as cyclodepsipeptide . It is also related to or classified as indoles.
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C</smiles> is 4-methoxy-N-[(5S,6S,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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1,2-dicapryl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1,2-dicapryl-sn-glycero-3-phosphate.
The molecule <smiles>CC(C)[C@@H]1NC(=O)c2csc(n2)[C@@H](NC(=O)c2csc(n2)[C@@H](NC(=O)c2nc1oc2C)C(C)C)C(C)C</smiles> is A homodetic cyclic peptide that consists of L-valine as the amino acid residue. It is isolated from Lissoclinum bistratum and exhibits antitumour activity against the human colon tumour cell line. It has the role of metabolite. It has the role of antineoplastic agent.  It is also related to or classified as macrocycle . It is also related to or classified as homodetic cyclic peptide.
The molecule <smiles>CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4CCCCC4=O)O</smiles> is a 3-oxoacyl-CoA having its S-acyl component derived from 2-oxocyclohexane-1-carboxylic acid. It derives from a cyclohexane-1-carbonyl-CoA and a 2-oxocyclohexanecarboxylic acid.
The molecule <smiles>COC1=CC(=NC(=C1)C(=O)NOC)C2=CC=CC=N2</smiles> is a pyridine alkaloid that is 2,2'-bipyridine-6-carboxamide substituted by methoxy groups at position 4 and carbamoyl nitrogen respectively. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is an aromatic ether, a pyridinecarboxamide, a member of bipyridines and a pyridine alkaloid. It derives from a hydride of a 2,2'-bipyridine.
The molecule <smiles>CC[C@@H]1NC(=O)[C@@H](C)C\C(C)=C\[C@H](C)C[C@H](C)OC(=O)C[C@@H](NC(=O)[C@@H](Cc2c(Br)[nH]c3ccccc23)N(C)C1=O)c1ccc(O)cc1</smiles> is A  cyclodepsipeptide isolated from Jaspis splendens. It has the role of antineoplastic agent. It has the role of animal metabolite. It has the role of marine metabolite.  It is also related to or classified as phenols . It is also related to or classified as cyclodepsipeptide . It is also related to or classified as organobromine compound . It is also related to or classified as indoles.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4=NC=CS4</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(C=CC(=C1)Cl)N=CN(C)C</smiles> is a carboxamidine, a formamidine insecticide, a formamidine acaricide and a member of monochlorobenzenes. It has a role as an antifeedant.
The molecule <smiles>CNC(N)=S</smiles> is A member of the class of thioureas that is thiourea in which one of the hydrogens is replaced by a methyl group. It has the role of drug metabolite. It has the role of hepatotoxic agent. It has the role of human xenobiotic metabolite. Its functional parent is thiourea. It is also related to or classified as thioureas.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3CC3</smiles> is N-[(4S,7R,8S)-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]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)[C@@H]1NC(=O)c2nc(oc2C)[C@@H](NC(=O)c2csc(n2)[C@@H](NC(=O)c2coc1n2)C(C)C)C(C)C</smiles> is A homodetic cyclic peptide that consists of L-valine as the amino acid residue. It is isolated from Lissoclinum bistratum and exhibits antitumour activity against the human colon tumour cell line. It has the role of metabolite. It has the role of antineoplastic agent.  It is also related to or classified as macrocycle . It is also related to or classified as homodetic cyclic peptide.
The molecule <smiles>[NH3+][C@H](Cc1c[nH]c2ccccc12)C(O)=O</smiles> is the D-enantiomer of tryptophanium. It has the role of bacterial metabolite. It is a conjugate acid of D-tryptophan. It is also related to or classified as tryptophanium .
The molecule <smiles>CCCN</smiles> is a member of the class of alkylamines that is propane substituted by an amino group at C-1. It is a conjugate base of a propan-1-aminium.
The molecule <smiles>[H][C@]12C[C@]3([H])O[C@@]1(C)[C@H](O)[C@@]1(C2)C=C(O)C(=O)[C@@](C)(CCC(=O)Nc2c(O)ccc(C(O)=O)c2O)[C@]31[H]</smiles> is 6-hydroxy platensimycin A1 methyl ester. It has the role of metabolite. Its functional parent is salicylic acid. It is also related to or classified as monohydroxybenzoic acid, aromatic amine.