The molecule <smiles>C[C@H](CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of bhas#36. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as palmitoleoyl and linoleoyl respectively. It has a role as a mouse metabolite. It derives from a linoleic acid and a palmitoleic acid.


The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O)[C@@H](CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)[C@H](CO)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O</smiles> is a linear pentasaccharide consisting of a beta-D-galactose residue, three L-glycero-alpha-D-manno-heptose residues and (at the reducing end) a 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid (Kdo) residue linked sequentially (1->2), (1->2), (1->3) and (1->5); the structure is that of the pentasaccharide epitope from Haemophilus influenzae MAHI 4. It has a role as an epitope.


The molecule <smiles>OC[C@H]1OC(O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1OC(O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O</smiles> is A glycosylgalactose comprising two D-galactose units joined via an alpha-(1->2) linkage. It has the role of epitope . It is also related to or classified as glycosylgalactose .


The molecule <smiles>CCCCCC1OC(O)CC1SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O</smiles> <smiles>CCCCCC1OC(O)CC1SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O</smiles> is 4-hydroxynonenal glutathione conjugate. It is also related to or classified as glutathione derivative , tetrahydrofuranol .


The molecule <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O</smiles> <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O</smiles> is A twelve-membered macrolide antibiotic that is biosynthesised by Streptomyces venezuelae. It has the role of bacterial metabolite .  It is also related to or classified as enone  . It is also related to or classified as macrolide antibiotic , monosaccharide derivative .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C(O)=C4)COC(=O)C</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C(O)=C4)COC(=O)C</smiles> is Myricetin 3-(6-acetylgalactoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC1=C(C(=NO1)C(=O)N1CCN(CC1)C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1)[N+]([O-])=O</smiles> <smiles>CC1=C(C(=NO1)C(=O)N1CCN(CC1)C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1)[N+]([O-])=O</smiles> is an N-acylpiperazine that is piperazine substituted by 5-methyl-4-nitro-1,2-oxazole-3-carbonyl and bis(4-chlorophenyl)methyl groups at positions 1 and 4, respectively. It is a glutathione peroxidase 4 (GPX4) inhibitor which induces ferroptosis in cancer cells expressing the RAS oncogene. It has the role of ferroptosis inducer . It has the role of EC 1.11.1.9 (glutathione peroxidase) inhibitor . It has the role of antineoplastic agent . It has the role of prodrug . It is also related to or classified as tertiary carboxamide  .     It is also related to or classified as isoxazoles  . It is also related to or classified as C-nitro compound , N-acylpiperazine , N-alkylpiperazine , diarylmethane , monochlorobenzenes .


The molecule <smiles>CCCCS(=N)(=O)CC[C@@H](N)C(O)=O</smiles> <smiles>CCCCS(=N)(=O)CC[C@@H](N)C(O)=O</smiles> is A 2-amino-4-(S-butylsulfonimidoyl)butanoic acid which has R-configuration. It is also related to or classified as 2-amino-4-(S-butylsulfonimidoyl)butanoic acid  .


The molecule <smiles>C(/C(=C/OC)/C1=CC=CC=C1COC2=NC(=NC(=C2)C(F)(F)F)NC3=CC=C(C=C3Cl)Cl)(OC)=O</smiles> <smiles>C(/C(=C/OC)/C1=CC=CC=C1COC2=NC(=NC(=C2)C(F)(F)F)NC3=CC=C(C=C3Cl)Cl)(OC)=O</smiles> is A member of the class of pyrimidines that is pyrimidine which is substituted at positions 2, 4, and 6 by 2,4-dichloroanilino, trifluoromethyl, and {2-[(1E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]benzyl}oxy groups, respectively. An acaricide used for the control of mites on citrus and cotton crops. It has the role of acaricide . It is also related to or classified as dichlorobenzene  . It is also related to or classified as methyl ester  .  It is also related to or classified as organofluorine compound  .  It is also related to or classified as enol ether  . It is also related to or classified as aromatic ether , pyrimidines , substituted aniline , secondary amino compound .


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)CNC</smiles> <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)CNC</smiles> is (3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)C([O-])=O</smiles> <smiles>C[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)C([O-])=O</smiles> is the trianion obtained by removal of protons from the carboxylic acid and phosphate groups of L-lactyl-2-diphospho-5'-guanosine. It is also related to or classified as carboxylic acid trianion , organophosphate oxoanion .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCCC[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCCCCCCCC[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhas#36. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(=NNC1=NC(=CS1)C2=CC=C(C=C2)Cl)C</smiles> is a member of the class of 1,3-thiazoles that is 2-[2-(propan-2-ylidene)hydrazino]-1,3-thiazole carrying an additional 4-chlorophenyl substituent at position 4. It has a role as an EC 2.3.1.48 (histone acetyltransferase) inhibitor. It is a member of 1,3-thiazoles, a hydrazone and a member of monochlorobenzenes.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCC(=O)CC(=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)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of bkos#9. It derives from a bkos#9. It is a conjugate acid of a bkos#9-CoA(4-).


The molecule <smiles>[H]C(=O)C([H])=C([H])CC</smiles> <smiles>[H]C(=O)C([H])=C([H])CC</smiles> is an enal consisting of pent-2-ene having an oxo group at the 1-position. It is also related to or classified as enal  . It is also related to or classified as monounsaturated fatty aldehyde .


The molecule <smiles>[O-]C(=O)[C@@H](NC(N)=O)CCC([O-])=O</smiles> <smiles>[O-]C(=O)[C@@H](NC(N)=O)CCC([O-])=O</smiles> is an N-carbamoyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy groups of N-carbamoyl-L-glutamic acid. It is also related to or classified as N-carbamoylglutamate(2-)  . It is also related to or classified as N-carbamoyl-L-alpha-amino acid anion  .


The molecule <smiles>C=1(C[C@@H](C(=O)[O-])[NH3+])C=C(C(OC2=CC(I)=C(OS([O-])(=O)=O)C(=C2)I)=CC1)I</smiles> <smiles>C=1(C[C@@H](C(=O)[O-])[NH3+])C=C(C(OC2=CC(I)=C(OS([O-])(=O)=O)C(=C2)I)=CC1)I</smiles> is 3,3',5'-triiodo-L-thyronine sulfate(1-). Its functional parent is 3,3',5'-triiodo-L-thyronine zwitterion . It is also related to or classified as steroid sulfate oxoanion .


The molecule <smiles>O1C(=C(C(=C1C)C(=O)NC2=CC=CC=C2)C)C</smiles> <smiles>O1C(=C(C(=C1C)C(=O)NC2=CC=CC=C2)C)C</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxylic acid group of 2,4,5-trimethyl-3-furoic acid with the amino group of aniline. An obsolete fungicide formerly used to control Basidiomycetes pathogens on cereal crops. It has the role of antifungal agrochemical . It is also related to or classified as anilide  . It is also related to or classified as secondary carboxamide  . It is also related to or classified as furans , furanilide fungicide .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)CC3CCCCC3)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)CC3CCCCC3)C)OC)C</smiles> is N-[(5R,6S,9S)-8-(cyclohexylmethyl)-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>C([C@@H]1[C@@H]([C@H](C(=O)O1)O)O)OP(=O)(O)O</smiles> is a aldonolactone phosphate that is D-xylono-1,4-lactone carrying a single phospho substituent at position 5. It is a gamma-lactone and an aldonolactone phosphate. It derives from a D-xylono-1,4-lactone. It is a conjugate acid of a D-xylono-1,4-lactone-5-phosphate(2-).


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2OC(C)=O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2OC(C)=O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A linear tetrasaccharide derivative consisting of an alpha-D-glucosyl residue, two alpha-L-rhamnosyl residues and a 2-O-acetyl-alpha-L-rhamnose at the reducing end. It is also related to or classified as tetrasaccharide derivative .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of bhas#34-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>C/C(=C\\C=C\\C=C(\\C=C\\C=C(\\C(=O)O)/C)/C)/C=C/C=C(/C(=O)O)\\C</smiles> is a 20-carbon dicarboxylic acid which is a diterpenoid and natural carotenoid. Found in the crocus flower, it has been administered as an anti-fatigue dietary supplement. It has a role as a nutraceutical, a metabolite and an antioxidant. It is a carotenoic acid, a diterpenoid and a polyunsaturated dicarboxylic acid. It is a conjugate acid of a crocetin(2-).


The molecule <smiles>C(C(=O)COP(=O)(O)O)N</smiles> is a oxoalkyl phosphate having 3-amino-2-oxopropyl as the oxoalkyl group. It is a conjugate acid of a 3-ammonio-2-oxopropyl phosphate(1-).


The molecule <smiles>[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C</smiles> <smiles>[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C</smiles> is the 16beta-analogue of flumethasone. It is used as the 17,21-diacetate as a topical anti-inflammatory and antipruritic in the treatment of various skin disorders. It has the role of anti-inflammatory drug . It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as tertiary alpha-hydroxy ketone  .    It is also related to or classified as 11beta-hydroxy steroid  .   It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as glucocorticoid , 17alpha-hydroxy steroid , 21-hydroxy steroid , 20-oxo steroid , fluorinated steroid .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=C(C=C3)C4=CC=CC=N4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=C(C=C3)C4=CC=CC=N4</smiles> is 1-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[[4-(2-pyridinyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC1CCCCC1O</smiles> <smiles>OC1CCCCC1O</smiles> is A diol that consists of a cyclohexane skeleton carrying two hydroxy substituents. It is also related to or classified as diol  .


The molecule <smiles>C(=O)(C1=C(C=C(C(=C1)N2C(N(C(=CC2=O)C(F)(F)F)C)=O)F)Cl)NS(N(C)C(C)C)(=O)=O</smiles> <smiles>C(=O)(C1=C(C=C(C(=C1)N2C(N(C(=CC2=O)C(F)(F)F)C)=O)F)Cl)NS(N(C)C(C)C)(=O)=O</smiles> is A member of the class of sulfamides that is sulfamide in which one of the amino groups has been substituted by a methyl group an an isopropyl group, while the other has been substituted by a 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl]benzoyl group. An important BASF herbicide, not registered in Europe but sold in USA, Canada and several other countries to control weeds in a wide range of food crops. Often mixed with other products such as glyphosate. It has the role of herbicide . It has the role of agrochemical . It has the role of EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor . Its functional parent is uracil .   It is also related to or classified as monofluorobenzenes  . It is also related to or classified as sulfamides , monochlorobenzenes .


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)CC4=CC=C(C=C4)OC</smiles> <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)CC4=CC=C(C=C4)OC</smiles> is N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-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>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is N-[(3R,9R,10R)-9-[[[4-(dimethylamino)-1-oxobutyl]-methylamino]methyl]-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-16-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](CCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of bhas#34. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1CNP(=O)(OC1)N(CCCl)CCCl.O</smiles> is the monohydrate of cyclophosphamide. It has a role as an antineoplastic agent, an immunosuppressive agent, an alkylating agent and a carcinogenic agent. It contains a cyclophosphamide.


The molecule <smiles>C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])N=NC4=CC=C(C=C4)[N+](=O)[O-])N)O.[Na+].[Na+]</smiles> is an organic sodium salt resulting from the formal condensation of Amido Black 10B (acid form) with two equivalents of sodium hydroxide. It has a role as a histological dye. It contains a 4-amino-5-hydroxy-3-[(p-nitrophenyl)azo]-6-(phenylazo)-naphthalene-2,7-disulfonate.


The molecule <smiles>C[C@@H]1CCC2=C(C)[C@@]1(C)CCC(C)=CCC\C(C)=C\C2</smiles> <smiles>C[C@@H]1CCC2=C(C)[C@@]1(C)CCC(C)=CCC\C(C)=C\C2</smiles> is A diterpene that is produced by a diterpene synthase from Cephalotaxus sinensis. It has the role of plant metabolite . It is also related to or classified as diterpene  . It is also related to or classified as polycyclic olefin , carbobicyclic compound .


The molecule <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=CC=N3)OC[C@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=CC=N3)OC[C@H]1C)C)OC)C</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[NH3+][C@@H](CC1=CC(I)=C(OC2=CC(I)=C(OS([O-])(=O)=O)C(I)=C2)C(I)=C1)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CC1=CC(I)=C(OC2=CC(I)=C(OS([O-])(=O)=O)C(I)=C2)C(I)=C1)C([O-])=O</smiles> is A thyroxine sulfate(1-) that has L-configuration. The major microspecies at pH 7.3. Its functional parent is L-thyroxine zwitterion . It is also related to or classified as thyroxine sulfate(1-)  .


The molecule <smiles>C1C[C@@H](C([C@@]2([C@@]1([C@]3([C@](CC2)([C@]4([C@@](C(=C3)C)(C(C(=C4O)C)=O)C)C(OC)=O)C)[H])C=O)[H])(C)C)OC(C)=O</smiles> <smiles>C1C[C@@H](C([C@@]2([C@@]1([C@]3([C@](CC2)([C@]4([C@@](C(=C3)C)(C(C(=C4O)C)=O)C)C(OC)=O)C)[H])C=O)[H])(C)C)OC(C)=O</smiles> is A 19-oxo steroid that is that is andrastin B in which the hydroxy group at position 19 has been oxidised to give the corresponding aldehyde. A farnesyltransferase inhibitor produced by Penicillium roqueforti, a filamentous fungus involved in the ripening of several kinds of blue cheeses. It has the role of EC 2.5.1.58 (protein farnesyltransferase) inhibitor . It has the role of Penicillium metabolite . Its functional parent is andrastin B . It is a conjugate acid of andrastin A(1-) .   It is also related to or classified as 17-oxo steroid  . It is also related to or classified as methyl ester  . It is also related to or classified as enol  .   It is also related to or classified as acetate ester  . It is also related to or classified as steroid aldehyde , 5beta steroid , 15-hydroxy steroid , 19-oxo steroid , meroterpenoid .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCC[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCCCCCCC[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhas#34. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OCCCCCN)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)O)O)O</smiles> is a trisaccharide derivative consisting of an alpha-L-rhamnosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-D-glucosyl-(1->3)-alpha-L-rhamnosyl disaccharide unit. It is a trisaccharide derivative and a glycoside.


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)OS(=O)(=O)[O-]</smiles> is a steroid sulfate oxoanion that is the conjugate base of 17alpha-ethynylestradiol 3-sulfate arising from deprotonation of the sulfate OH group; major species at pH 7.3. It is a conjugate base of a 17alpha-ethynylestradiol 3-sulfate.


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)CC3CC3</smiles> <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)CC3CC3</smiles> is N-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-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-16-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H]C(=C([H])C1=CC=C(C=C1)C(F)(F)F)C2=NC(=CO2)COC3=CC=C(C=C3)CCCCN4N=NC=C4</smiles> <smiles>[H]C(=C([H])C1=CC=C(C=C1)C(F)(F)F)C2=NC(=CO2)COC3=CC=C(C=C3)CCCCN4N=NC=C4</smiles> is mubritinib has been used in trials studying the treatment of Lung Neoplasm, Renal Neoplasm, Breast Neoplasm, Ovarian Neoplasm, and Pancreatic Neoplasm. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1C[C@@H](C([C@@]2([C@@]1([C@]3([C@](CC2)([C@]4([C@@](C(=C3)C)(C(C(=C4[O-])C)=O)C)C(OC)=O)C)[H])C=O)[H])(C)C)OC(C)=O</smiles> <smiles>C1C[C@@H](C([C@@]2([C@@]1([C@]3([C@](CC2)([C@]4([C@@](C(=C3)C)(C(C(=C4[O-])C)=O)C)C(OC)=O)C)[H])C=O)[H])(C)C)OC(C)=O</smiles> is an enolate anion resulting from the deprotonation of the enol group of andrastin A. Major species at pH 7.3. Published in Tetrahedron, 2013, 69(38), 8199-8204. http://dx.doi.org/10.1016/j.tet.2013.07.029. It has the role of EC 2.5.1.58 (protein farnesyltransferase) inhibitor . It is also related to or classified as enolate  .


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)CC3=CC=NC=C3</smiles> <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)CC3=CC=NC=C3</smiles> is N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of bhas#32-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1C=CC(=O)O[C@H]1C[C@@H]2C[C@H]3C[C@@](O2)(OC4=C3C(=CC(=C4C(=O)/C=C/C5=CC=CC=C5)O)O)/C=C/C6=CC=CC=C6</smiles> is a member of the class of chalcones isolated from the trunk barks of Cryptocarya obovata and has been shown to exhibit cytotoxicity against the KB cell line. It has a role as a metabolite and an antineoplastic agent. It is a member of chalcones, a member of phenols, a delta-lactone and a cyclic ether.


The molecule <smiles>C1=CC(=C(C=C1C(=O)O)N)[O-]</smiles> is the conjugate base of 3-amino-4-hydroxybenzoic acid; major species at pH 7.3. It is a monohydroxybenzoate and an aromatic amino-acid anion. It is a conjugate base of a 3-amino-4-hydroxybenzoic acid.


The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(N)=O)C(O)=O</smiles> <smiles>N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(N)=O)C(O)=O</smiles> is the dicarboxylic acid monoamide arising by formal condensation of the carboxylic acid group of the glycine residue of glutathione with ammonia.   It is also related to or classified as tripeptide  . It is also related to or classified as glutathione derivative , dicarboxylic acid monoamide .


The molecule <smiles>COC1=C(Cl)C=C(C=C1)N(C(C(=O)NCCC1=CC=CC=C1)C1=CC=CS1)C(=O)CCl</smiles> <smiles>COC1=C(Cl)C=C(C=C1)N(C(C(=O)NCCC1=CC=CC=C1)C1=CC=CS1)C(=O)CCl</smiles> is A monochlorobenzene that is benzene substituted by (chloroacetyl){2-oxo-2-[(2-phenylethyl)amino]-1-(thiophen-2-yl)ethyl}amino, chloro and methoxy groups at positions 1, 3 and 4, respectively. It is a covalent inhibitor of glutathione peroxidase 4 (GPX4) that induces ferroptosis in cells. It has the role of ferroptosis inducer . It has the role of EC 1.11.1.9 (glutathione peroxidase) inhibitor . It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  .    It is also related to or classified as organochlorine compound  . It is also related to or classified as monomethoxybenzene , thiophenes , monochlorobenzenes .


The molecule <smiles>CC(C)[C@H]1COCC2=CN(CC[C@@H](C(=O)N1)CC3=CC=C(C=C3)OC)N=N2</smiles> <smiles>CC(C)[C@H]1COCC2=CN(CC[C@@H](C(=O)N1)CC3=CC=C(C=C3)OC)N=N2</smiles> is (4S,7S)-4-[(4-methoxyphenyl)methyl]-7-propan-2-yl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C=O)[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O</smiles> <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C=O)[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O</smiles> is A C20-gibberellin obtained by selective reduction of the 10beta-carboxy group of gibberellin A53. Its functional parent is gibberellin A53 . It is also related to or classified as C20-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>[H][C@@](N1C[C@@H](C)N(CC=C)C[C@@H]1C)(C1=CC=C(C=C1)C(=O)N(CC)CC)C1=CC(OC)=CC=C1</smiles> <smiles>[H][C@@](N1C[C@@H](C)N(CC=C)C[C@@H]1C)(C1=CC=C(C=C1)C(=O)N(CC)CC)C1=CC(OC)=CC=C1</smiles> is A member of the class of alkylpiperazines that is piperazine substituted by (R)-[4-(diethylcarbamoyl)phenyl](3-methoxyphenyl)methyl, methyl, prop-1-en-3-yl, and methyl groups at positions 1, 2S, 4, and 5R, respectively. It is a delta-opioid receptor agonist that exhibits antidepressant, anxiolytic, analgesic, and antineoplastic activities. It has the role of convulsant . It has the role of antidepressant . It has the role of anxiolytic drug . It has the role of opioid analgesic . It has the role of antineoplastic agent . It has the role of delta-opioid receptor agonist . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as benzamides , monomethoxybenzene , N-alkylpiperazine , olefinic compound .


The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5</smiles> <smiles>CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5</smiles> is (6S,7R,8R)-4-[1,3-benzodioxol-5-yl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1C[C@@H](C([C@@]2([C@@]1([C@]3([C@](CC2)([C@]4([C@@](C(=C3)C)(C(C(=C4O)C)=O)C)C(OC)=O)C)[H])CO)[H])(C)C)OC(C)=O</smiles> <smiles>C1C[C@@H](C([C@@]2([C@@]1([C@]3([C@](CC2)([C@]4([C@@](C(=C3)C)(C(C(=C4O)C)=O)C)C(OC)=O)C)[H])CO)[H])(C)C)OC(C)=O</smiles> is A 17-oxo steroid that is andrastin C in which a hydrogen of the methyl group at position 19 has been replaced by a hydroxy group. A farnesyltransferase inhibitor produced by Penicillium roqueforti, a filamentous fungus involved in the ripening of several kinds of blue cheeses. It has the role of EC 2.5.1.58 (protein farnesyltransferase) inhibitor . It has the role of Penicillium metabolite . Its functional parent is andrastin C . It is a conjugate acid of andrastin B(1-) .  It is also related to or classified as primary alcohol  . It is also related to or classified as 17-oxo steroid  . It is also related to or classified as methyl ester  . It is also related to or classified as enol  .   It is also related to or classified as acetate ester  . It is also related to or classified as 5beta steroid , 19-hydroxy steroid , 15-hydroxy steroid , meroterpenoid .


The molecule <smiles>CC[C@@H](C)C1=CC(=O)C2=C(O1)C3=C(C=C2CO)C(=O)C4=C(C3=O)C(=CC=C4)O</smiles> is a naphthochromene that is 4H-naphtho[2,3-h]chromene which is substituted at position 2 by a (2R)-butan-2-yl group, at position 5 by a hydroxymethyl group, at position 11 by a hydroxy group, and at positions 4, 7, and 12 by oxogroups. An antibiotic isolated from Streptomyces sp. cu39, it exerts a potent protecting effect on neuronal cells through suppressing L-glutamate toxicity. It has a role as a metabolite and an antimicrobial agent. It is a member of phenols, a member of benzyl alcohols, a naphthochromene and a member of p-quinones.


The molecule <smiles>O=C1NC(C(=O)O)=CC2=C([C@@H]1C=3C4=C(C=CC=C4)N(C3)C)N(C=5C=CC=CC25)C</smiles> <smiles>O=C1NC(C(=O)O)=CC2=C([C@@H]1C=3C4=C(C=CC=C4)N(C3)C)N(C=5C=CC=CC25)C</smiles> is Chaetoindolone A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@H](CCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of bhas#32. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C</smiles> is a peptide ergot alkaloid that is dihydroergotamine in which a double bond replaces the single bond between positions 9 and 10. It has a role as a non-narcotic analgesic, a vasoconstrictor agent, a serotonergic agonist, an alpha-adrenergic agonist and a mycotoxin.


The molecule <smiles>C1CSS[C@@H]1CCCCC(=O)[O-]</smiles> is a lipoate that is the conjugate base of (R)-lipoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a cofactor. It is a conjugate base of a (R)-lipoic acid.


The molecule <smiles>CC1=CC=C(C=C1)C1=C(C#N)C2=NC3=CC=CC=C3N2C(N)=C1C#N</smiles> <smiles>CC1=CC=C(C=C1)C1=C(C#N)C2=NC3=CC=CC=C3N2C(N)=C1C#N</smiles> is A member of the class of  pyridobenzimidazoles that is pyrido[1,2-a]benzimidazole substituted by amino, cyano, 4-methylphenyl, and cyano groups at positions 1, 2, 3 and 4, respectively. It is a potent inhibitor of ferroptosis suppressor protein 1 (FSP1) with EC50 of 103 nM. It induces ferroptosis in GPX4 knockout cells that overexpress FSP1. It has the role of ferroptosis inducer . It has the role of ferroptosis suppressor protein 1 inhibitor . It has the role of antineoplastic agent .  It is also related to or classified as nitrile  . It is also related to or classified as pyridobenzimidazole , toluenes , aromatic amine , primary amino compound .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CNC</smiles> is 1-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-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>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(OC4OC(C(O)C(O)C4O)CO)C3)C5=CC=C(O)C=C5)CO)C6OC(C(O)C(O)C6OC(=O)/C=C/C7=CC=C(O)C=C7)CO</smiles> <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(OC4OC(C(O)C(O)C4O)CO)C3)C5=CC=C(O)C=C5)CO)C6OC(C(O)C(O)C6OC(=O)/C=C/C7=CC=C(O)C=C7)CO</smiles> is Kaempferol 3-(2-p-coumaroylsophoroside) 7-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1C[C@@H](C([C@@]2([C@@]1([C@]3([C@](CC2)([C@]4([C@@](C(=C3)C)(C(C(=C4[O-])C)=O)C)C(OC)=O)C)[H])CO)[H])(C)C)OC(C)=O</smiles> <smiles>C1C[C@@H](C([C@@]2([C@@]1([C@]3([C@](CC2)([C@]4([C@@](C(=C3)C)(C(C(=C4[O-])C)=O)C)C(OC)=O)C)[H])CO)[H])(C)C)OC(C)=O</smiles> is an enolate anion resulting from the deprotonation of the enol group of andrastin B. Major species at pH 7.3. Published in Tetrahedron, 2013, 69(38), 8199-8204. http://dx.doi.org/10.1016/j.tet.2013.07.029. It has the role of EC 2.5.1.58 (protein farnesyltransferase) inhibitor . It is also related to or classified as enolate  .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=NC=C3</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=NC=C3</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-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>C[C@H](CCCCCCCCCCCCC[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCCCCCC[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhas#32. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C[C@H](CC2(C)C)O)C)\\C)\\C)/C)/C</smiles> is a carotenol. It has a role as a bacterial metabolite, a cofactor and an antioxidant. It derives from a hydride of a beta-carotene.


The molecule <smiles>C(C(CS)S)O</smiles> is a dithiol that is propane-1,2-dithiol in which one of the methyl hydrogens is replaced by a hydroxy group. a chelating agent originally developed during World War II as an experimental antidote against the arsenic-based poison gas Lewisite, it has been used clinically since 1949 for the treatment of poisoning by arsenic, mercury and gold. It can also be used for treatment of poisoning by antimony, bismuth and possibly thallium, and (with sodium calcium edetate) in cases of acute leaad poisoning. Administration is by (painful) intramuscular injection of a suspension of dimercaprol in peanut oil, typically every 4 hours for 2-10 days depending on the toxicity. In the past, dimercaprol was also used for the treatment of Wilson's disease, a severely debilitating genetic disorder in which the body tends to retain copper, with resultant liver and brain injury. It has a role as a chelator. It is a dithiol and a primary alcohol.


The molecule <smiles>CCCCS(=N)(=O)CCC(N)C(O)=O</smiles> <smiles>CCCCS(=N)(=O)CCC(N)C(O)=O</smiles> is A non-proteinogenic alpha-amino acid that is homocysteine in which the thiol group carries an oxo, imino and butyl groups.  It is also related to or classified as sulfoximide  . It is also related to or classified as homocysteines , non-proteinogenic alpha-amino acid .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC</smiles> is 1-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@](C)(CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C</smiles> <smiles>[H][C@@](C)(CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C</smiles> is A cholestanoyl-CoA formed by thioester linkage between  3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oic acid and coenzyme A. It has the role of mouse metabolite . It is a conjugate acid of 3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA(4-) . It is also related to or classified as cholestanoyl-CoA .


The molecule <smiles>C1C[C@@H](C([C@@]2([C@@]1([C@]3([C@](CC2)([C@]4([C@@](C(=C3)C)(C(C(=C4O)C)=O)C)C(OC)=O)C)[H])C)[H])(C)C)OC(C)=O</smiles> <smiles>C1C[C@@H](C([C@@]2([C@@]1([C@]3([C@](CC2)([C@]4([C@@](C(=C3)C)(C(C(=C4O)C)=O)C)C(OC)=O)C)[H])C)[H])(C)C)OC(C)=O</smiles> is A 17-oxosteroid that is 17-oxo-5beta,9beta,10alpha,13alpha-androsta-11,15-dieneandroxta-11,15-diene which is substituted by an acetoxy group at the 3beta position, methyl groups at the 4, 4, 8, 12, and 16 positions, a methoxycarbonyl group at position 14, and a hydroxy group at position 15. A farnesyltransferase inhibitor produced by Penicillium roqueforti, a filamentous fungus involved in the ripening of several kinds of blue cheeses. It has the role of EC 2.5.1.58 (protein farnesyltransferase) inhibitor . It has the role of Penicillium metabolite . It is a conjugate acid of andrastin C(1-) .  It is also related to or classified as 17-oxo steroid  . It is also related to or classified as methyl ester  . It is also related to or classified as enol  .  It is also related to or classified as acetate ester  . It is also related to or classified as 5beta steroid , 15-hydroxy steroid , meroterpenoid .


The molecule <smiles>Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2ccccc12)c1cc(Br)c(O)c(Br)c1</smiles> <smiles>Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2ccccc12)c1cc(Br)c(O)c(Br)c1</smiles> is 3H-2,1-Benzoxathiole 1,1-dioxide in which both of the hydrogens at position 3 have been substituted by 3,5-dibromo-4-hydroxyphenyl groups. It is used as a laboratory indicator, changing from yellow below pH 3 to purple at pH 4.6, and as a size marker for monitoring the progress of agarose gel and polyacrylamide gel electrophoresis. It has also been used as an industrial dye. It has the role of dye . It has the role of acid-base indicator . It has the role of two-colour indicator . 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 sultone  . It is also related to or classified as 2,1-benzoxathiole , arenesulfonate ester .


The molecule <smiles>C[C@H](CCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of bhas#30-CoA. It is also related to or classified as organic molecular entity .


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)NC(=O)[C@H](CCO)O)O)OC)O)NC(=O)[C@H](CCO)O</smiles> is an amido disaccharide fragment which mimicks the terminus of the O-polysaccharide of Vibrio cholerae O:1, serotype Ogawa (PDB entry: 1F4Y). It has a role as an epitope. It is a methyl glycoside and an amino disaccharide. It derives from an alpha-D-mannose.


The molecule <smiles>[H+].C1=CC=C(C=C1)SC2=CC=C(C=C2)CO[C@@H](CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl</smiles> is an organic cation obtained by protonation of the imidazole group of (R)-fenticonazole. It is a conjugate acid of a (R)-fenticonazole. It is an enantiomer of a (S)-fenticonazole(1+).


The molecule <smiles>O=C1OCC2=C[C@H]3OC([C@@]4(C3[C@@](C2=C1)(C[C@H](O)C4)C)C)=O</smiles> <smiles>O=C1OCC2=C[C@H]3OC([C@@]4(C3[C@@](C2=C1)(C[C@H](O)C4)C)C)=O</smiles> is (1S,9R,12S,14S)-14-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1=CC=C2C=C3C=C4C(=CC3=CC2=C1)C5=CC=CC=C5S4</smiles> is a heteroacene compound consisting of benzothiophene fused to anthracene in a rectilinear arrangement. It is a heteroacene, an organosulfur heterocyclic compound and an organic heteropentacyclic compound.


The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC=CC=C4OC</smiles> <smiles>CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC=CC=C4OC</smiles> is (6S,7R,8R)-8-(hydroxymethyl)-N-(2-methoxyphenyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)[C@@H](O)[C@@H](C)C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]1C</smiles> <smiles>CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)[C@@H](O)[C@@H](C)C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]1C</smiles> is A macrolide that is oleandolide having a 2,6-dideoxy-3-O-methyl-alpha-Larabino-hexopyranosyl (alpha-L-oleandrosyl) residue attached at position 3. It has the role of metabolite . Its functional parent is oleandolide . It is also related to or classified as glycoside  . It is also related to or classified as macrolide  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>C1C[C@@H](C([C@@]2([C@@]1([C@]3([C@](CC2)([C@]4([C@@](C(=C3)C)(C(C(=C4[O-])C)=O)C)C(OC)=O)C)[H])C)[H])(C)C)OC(C)=O</smiles> <smiles>C1C[C@@H](C([C@@]2([C@@]1([C@]3([C@](CC2)([C@]4([C@@](C(=C3)C)(C(C(=C4[O-])C)=O)C)C(OC)=O)C)[H])C)[H])(C)C)OC(C)=O</smiles> is an enolate anion resulting from the deprotonation of the enol group of andrastin C. Major species at pH 7.3. Published in http://dx.doi.org/10.1016/j.tet.2013.07.029. It has the role of EC 2.5.1.58 (protein farnesyltransferase) inhibitor . It is also related to or classified as enolate  .


The molecule <smiles>C=C1C=NC2=CC=CC=C12</smiles> is an indole that consists of 3H-indole bearing a methylene substituent at position 3. It has a role as a metabolite.


The molecule <smiles>C[C@H](CCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of bhas#30. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC1=CC2=C(C(=C1)O)C(=C3C(=C2O)C[C@H](CC3=O)O)O</smiles> is a member of the class of anthracenones that is 3,4-dihydroanthracen-1(2H)-one substituted by a methyl group at position 6 and by hydroxy groups at positions 3R, 8, 9 and 10, respectively. It is a member of phenols, an anthracenone and a secondary alcohol.


The molecule <smiles>CC(=CCC1=C(C(=O)C(=O)C(=C1O)C2=C(NC3=CC=CC=C32)C(C)(C)C=C)C4=CNC5=CC=CC=C54)C</smiles> is a bisindole alkaloid that is quinone bearing a hydroxy substituent at position 2, a 3,3-dimethylallyl group at position 5 and two indol-3-yl groups at positions 3 and 6, one of which is carrying a 1,1-dimethylallyl group at position 2. It has a role as an antineoplastic agent. It is a bisindole alkaloid and a member of monohydroxy-1,4-benzoquinones.


The molecule <smiles>CC(=O)NCC(O)=O.CC(=O)NCC(O)=O.NC(=N)C1=CC=C(NN=NC2=CC=C(C=C2)C(N)=N)C=C1</smiles> <smiles>CC(=O)NCC(O)=O.CC(=O)NCC(O)=O.NC(=N)C1=CC=C(NN=NC2=CC=C(C=C2)C(N)=N)C=C1</smiles> is an N-acetylglycinate salt resulting from the reaction of diminazene with 2 mol eq. of N-acetylglycine. It has the role of antiparasitic agent . It has the role of trypanocidal drug . It is also related to or classified as N-acetylglycinate salt .


The molecule <smiles>O=C1C2=C(O)C3=C(O)C=C(O)C=C3C=C2C(=O)C4=C1C(=C(C=5OC(=O)C=C(C5)O)C(=C4)O)C</smiles> <smiles>O=C1C2=C(O)C3=C(O)C=C(O)C=C3C=C2C(=O)C4=C1C(=C(C=5OC(=O)C=C(C5)O)C(=C4)O)C</smiles> is Nocatrione A. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is 1-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1C[C@@H](C([C@@]2([C@@]1([C@]3([C@](CC2)([C@]4([C@@](C(=C3)C)(C(C(=C4O)C)=O)C)C(OC)=O)C)[H])C)[H])(C)C)O</smiles> <smiles>C1C[C@@H](C([C@@]2([C@@]1([C@]3([C@](CC2)([C@]4([C@@](C(=C3)C)(C(C(=C4O)C)=O)C)C(OC)=O)C)[H])C)[H])(C)C)O</smiles> is A 17-oxo steroid that is andrastin D in which the keto group at position 3 has undergone formal reduction to give the corresponding 3beta-hydroxy compound. Its functional parent is andrastin D . It is a conjugate acid of andrastin F(1-) .  It is also related to or classified as 3beta-hydroxy-4,4-dimethylsteroid  . It is also related to or classified as 17-oxo steroid  . It is also related to or classified as methyl ester  . It is also related to or classified as enol  .   It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as 5beta steroid , 15-hydroxy steroid , meroterpenoid .


The molecule <smiles>C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C)OC</smiles> <smiles>C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C)OC</smiles> is LSM-39279. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C</smiles> is 4-fluoro-N-[(4S,7R,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]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1N(OC)[C@@H](C(=O)N[C@@]1(OC)CC=2C3=C(C=CC=C3)NC2)C</smiles> <smiles>O=C1N(OC)[C@@H](C(=O)N[C@@]1(OC)CC=2C3=C(C=CC=C3)NC2)C</smiles> is (-)-acrozine C. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@H](CCCCCCCCCCCC[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCCCCC[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhas#30. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCCC/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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-dec-2-enoic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a medium-chain fatty acyl-CoA, a trans-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A and a trans-2-decenoic acid. It is a conjugate acid of a trans-dec-2-enoyl-CoA(4-).


The molecule <smiles>CCCCC/C=C/C=C/C(=O)CCCCCCCC(=O)O</smiles> is an oxooctadecadienoic acid that consists of 10E,12E-octadecadienoic acid with the oxo substituent located at position 9. It has a role as a metabolite. It is an oxooctadecadienoic acid and an enone.


The molecule <smiles>NC(CCCC(N)C(O)=O)C(O)CC(O)=O</smiles> <smiles>NC(CCCC(N)C(O)=O)C(O)CC(O)=O</smiles> is A alpha,omega-dicarboxylic acid that is azelaic acid substituted by amino groups at positions 2 and 6. It has the role of plant metabolite . It is also related to or classified as alpha,omega-dicarboxylic acid , gamma-amino acid , diamino acid , 3-hydroxy carboxylic acid , non-proteinogenic alpha-amino acid .


The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C</smiles> <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C</smiles> is ergocristine in which a single bond replaces the double bond between positions 9 and 10. It is used as the mesylate salt for the symptomatic treatment of mental deterioration associated with cerebrovascular insufficiency and in peripheral vascular disease. It has the role of vasodilator agent . It has the role of adrenergic antagonist . Its functional parent is ergocristine . It is also related to or classified as ergot alkaloid .


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=C(C=C3)Cl</smiles> <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=C(C=C3)Cl</smiles> is 4-chloro-N-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1C[C@@H](C([C@@]2([C@@]1([C@]3([C@](CC2)([C@]4([C@@](C(=C3)C)(C(C(=C4[O-])C)=O)C)C(OC)=O)C)[H])C)[H])(C)C)O</smiles> <smiles>C1C[C@@H](C([C@@]2([C@@]1([C@]3([C@](CC2)([C@]4([C@@](C(=C3)C)(C(C(=C4[O-])C)=O)C)C(OC)=O)C)[H])C)[H])(C)C)O</smiles> is an enolate anion resulting from the deprotonation of the enol group of andrastin F. Major species at pH 7.3. Published in http://dx.doi.org/10.1016/j.tet.2013.07.029. It is also related to or classified as enolate  .


The molecule <smiles>COC1=CC=CC=C1C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@@H]3CO)C(=O)C5CCC5</smiles> <smiles>COC1=CC=CC=C1C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@@H]3CO)C(=O)C5CCC5</smiles> is cyclobutyl-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H](CCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of bhas#28-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>C(C(=O)O)C(C[P+](=O)O)(C(=O)O)O</smiles> is a 2-hydroxydicarboxylic acid that is malic acid carrying an additional phosphinomethyl substituent at position 2. It has a role as a bacterial metabolite. It is a 2-hydroxydicarboxylic acid and a member of phosphinic acids. It derives from a malic acid. It is a conjugate acid of a 2-phosphinomethylmalate(3-).


The molecule <smiles>CS(=O)CCCCCCCCC(C(=O)O)N</smiles> is a sulfur-containing amino acid that is the sulfoxide obtained by formal oxygenation of the sulfur atom of hexahomomethionine. It has a role as a plant metabolite. It is a non-proteinogenic alpha-amino acid, a sulfoxide and a sulfur-containing amino acid. It derives from a hexahomomethionine.


The molecule <smiles>[O-]C(=O)[C@H]1CCC(=O)N1</smiles> <smiles>[O-]C(=O)[C@H]1CCC(=O)N1</smiles> is the conjugate base of 5-oxo-D-proline; major species at pH 7.3. It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>[H]C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>[H]C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of formic acid. It has the role of Escherichia coli metabolite . Its functional parent is formic acid . It is a conjugate acid of formyl-CoA(4-) . It is also related to or classified as acyl-CoA  .


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)CN(C)C</smiles> <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)CN(C)C</smiles> is 1-[(4S,7R,8S)-5-[2-(dimethylamino)-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[C@H](CCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of bhas#28. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)C(O)=O</smiles> <smiles>C[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)C(O)=O</smiles> is the product from the formal condensation of the alcohol group of L-lactic acid with the terminal phosphate group of guanosine 5'-diphosphate. It is a conjugate acid of L-lactyl-2-diphospho-5'-guanosine(3-) . It is also related to or classified as guanosines , carboxyalkyl phosphate .


The molecule <smiles>C1=CC=C(C=C1)/C=C/C(=O)[O-]</smiles> is a member of the class of cinnamates that results from the deprotonation of the carboxy group of cinnamic acid. It is a member of cinnamates and a phenylpropanoid. It is a conjugate base of a cinnamic acid.


The molecule <smiles>CCN(CC)CCSP(=O)(C)OCC(C)C</smiles> is a organic thiophosphate that is the isobutyl ester of S-[2-(diethylamino)ethyl] O hydrogen methylphosphonothioate. A toxic nerve agent developed by the former Soviet Union. It has a role as a neurotoxin and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is an organic thiophosphate and a tertiary amino compound.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC</smiles> is an alkane consisting of an unbranched chain of 25 carbon atoms. It has the role of semiochemical . It has the role of plant metabolite . It is also related to or classified as long-chain alkane  .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CN=C3</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CN=C3</smiles> is 2-methoxy-N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-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>[73Ge]</smiles> <smiles>[73Ge]</smiles> is the stable isotope of germanium with relative atomic mass 72.923459, 7.73 atom percent natural abundance and nuclear spin 9/2. It is also related to or classified as germanium atom  .


The molecule <smiles>Fc1cn(C2CCCO2)c(=O)[nH]c1=O</smiles> <smiles>Fc1cn(C2CCCO2)c(=O)[nH]c1=O</smiles> is Tegafur. It is also related to or classified as organohalogen compound  . It is also related to or classified as pyrimidines .


The molecule <smiles>CC([NH3+])CCC([NH3+])C([O-])=O</smiles> <smiles>CC([NH3+])CCC([NH3+])C([O-])=O</smiles> is the conjugate acid of 2,5-diaminohexanoic acid resulting from protonation of both amino groups and deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate acid of 2,5-diaminohexanoic acid . It is also related to or classified as amino-acid cation , ammonium ion derivative .


The molecule <smiles>O=C(O)/C=C\C=C\CC(O)/C=C/C=C\CC(O)CC(=O)CC/C=C/CCCC(O)C</smiles> <smiles>O=C(O)/C=C\C=C\CC(O)/C=C/C=C\CC(O)CC(=O)CC/C=C/CCCC(O)C</smiles> is Macrolactinic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>C1CC(C([C@@]2([C@@]1([C@]3([C@](CC2)([C@]4([C@@](C(=C3)C)(C(C(=C4O)C)=O)C)C(OC)=O)C)[H])C)[H])(C)C)=O</smiles> <smiles>C1CC(C([C@@]2([C@@]1([C@]3([C@](CC2)([C@]4([C@@](C(=C3)C)(C(C(=C4O)C)=O)C)C(OC)=O)C)[H])C)[H])(C)C)=O</smiles> is A 3-oxo steroid that is andrastin C in which the acetoxy group at the 3beta position has undergone formal oxidative cleavage to afford the corresponding 3-oxo derivative. A farnesyltransferase inhibitor produced by Penicillium roqueforti, a filamentous fungus involved in the ripening of several kinds of blue cheeses. It has the role of EC 2.5.1.58 (protein farnesyltransferase) inhibitor . It has the role of Penicillium metabolite . It is a conjugate acid of andrastin D(1-) .  It is also related to or classified as 17-oxo steroid  . It is also related to or classified as methyl ester  . It is also related to or classified as enol  .  It is also related to or classified as 3-oxo steroid  . It is also related to or classified as 5beta steroid , 15-hydroxy steroid , meroterpenoid .


The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H](CCCCO1)C)[C@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H](CCCCO1)C)[C@H](C)CO)C</smiles> is (3S,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CCCCCCCCCCC[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCCCC[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhas#28. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCC(C)N</smiles> is a primary aliphatic amine that is butane in which one hydrogen at position 2 is replaced by an amino group. A fumigant fungicide with a high potential for bioaccumulation, it is not approved for fungicidal use in the European Union. It has a role as an antifungal agrochemical. It is a primary aliphatic amine and an aliphatic nitrogen antifungal agent.


The molecule <smiles>C[C@@]12CC[C@@H](C[C@@H]1O)C(O2)(C)C</smiles> is a cineole in which the 1,8-cineole skeleton is substituted at C-2 with a hydroxy group oriented exo (S configuration).


The molecule <smiles>O=C(O)[C@@H]1[C@H](O)[C@@H](O)[C@@H](NC(=O)C)NC1</smiles> <smiles>O=C(O)[C@@H]1[C@H](O)[C@@H](O)[C@@H](NC(=O)C)NC1</smiles> is A-72363 A-1.  It is also related to or classified as carboxylic acid  . It is also related to or classified as piperidines .


The molecule <smiles>S([C@]1(NC(=O)[C@@H](CO)N(C1=O)OC)CC=2C3=C(C=CC=C3)NC2)C</smiles> <smiles>S([C@]1(NC(=O)[C@@H](CO)N(C1=O)OC)CC=2C3=C(C=CC=C3)NC2)C</smiles> is (-)-acrozine B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


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> <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-[(2S)-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>C1CC(C([C@@]2([C@@]1([C@]3([C@](CC2)([C@]4([C@@](C(=C3)C)(C(C(=C4[O-])C)=O)C)C(OC)=O)C)[H])C)[H])(C)C)=O</smiles> <smiles>C1CC(C([C@@]2([C@@]1([C@]3([C@](CC2)([C@]4([C@@](C(=C3)C)(C(C(=C4[O-])C)=O)C)C(OC)=O)C)[H])C)[H])(C)C)=O</smiles> is an enolate anion resulting from the deprotonation of the enol of andrastin D.Major species at pH 7.3. Published in http://dx.doi.org/10.1016/j.tet.2013.07.029. It has the role of EC 2.5.1.58 (protein farnesyltransferase) inhibitor . It is also related to or classified as enolate  .


The molecule <smiles>C[C@H](CCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of bhas#26-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCCCC</smiles> is a fatty acid ester that is the butyl ester of stearic acid. It has a role as an algal metabolite. It derives from an octadecanoic acid.


The molecule <smiles>C1(=C(NC(=C(C1=O)Cl)F)F)Cl</smiles> is a hydroxyyridine that is 4-hydroxypyridine which is substituted by fluorines at positions 2 and 6, and by chlorines at positions 3 and 5. An obsolete herbicide, formerly used to control selective broad-leaved and grass weeds in crops such as potatoes. It has a role as an EC 2.5.1.117 (homogentisate solanesyltransferase) inhibitor, a herbicide and an agrochemical. It is a hydroxypyridine, an organochlorine compound and an organofluorine compound.


The molecule <smiles>O=C1[C@](OC[C@@H]2[C@]1([C@@H]3[C@H](C[C@@H](C)CC3)C=C2)C)(O)C</smiles> <smiles>O=C1[C@](OC[C@@H]2[C@]1([C@@H]3[C@H](C[C@@H](C)CC3)C=C2)C)(O)C</smiles> is Oblongolide T. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O1[C@@H](OCN(CCOC2=CC=C(/C(=C(/CC)\C3=CC=CC=C3)/C4=CC=CC=C4)C=C2)C)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O</smiles> <smiles>O1[C@@H](OCN(CCOC2=CC=C(/C(=C(/CC)\C3=CC=CC=C3)/C4=CC=CC=C4)C=C2)C)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O</smiles> is Alpha-Hydroxy-tamoxifen-O-glucuronide. It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .


The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C</smiles> is 4-fluoro-N-[(4R,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]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](CCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of bhas#26. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1[C@H](CN[C@@H]1C(=O)NC2=CC3=CC=CC=C3C=C2)O</smiles> is an L-proline derivative that is the amide obtained by formal condensation of the carboxy group of trans-4-hydroxy-L-proline with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-proline derivative. It derives from a trans-4-hydroxy-L-proline.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC/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,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA.


The molecule <smiles>CC(C)NC(=O)N1C[C@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC</smiles> <smiles>CC(C)NC(=O)N1C[C@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC</smiles> is (6R,7S,8R)-8-(hydroxymethyl)-7-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-oxo-N-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>ClC1=CC2=CC=C1OC=3C(O)=C4C=C([C@@](NC([C@@]5([H])NC(=O)[C@](CC=6C=C(Cl)C(O4)=CC6)([H])NC(=O)[C@H](NS(=O)(=O)CCCCCCCCCCCC)C=7C=C(C(=CC7)O)OC=8C=C5C=C(C8)O)=O)(C(N[C@]9([H])C%10=CC=C(O)C(=C%10)C%11=C(C=C(C=C%11O)O)[C@H](C(=O)O)NC(=O)[C@@]([H])([C@]2([H])O[C@@H]%12O[C@H](CO)[C@H]([C@@H]([C@H]%12NC(=O)C)O)O)NC9=O)O)[H])C3</smiles> <smiles>ClC1=CC2=CC=C1OC=3C(O)=C4C=C([C@@](NC([C@@]5([H])NC(=O)[C@](CC=6C=C(Cl)C(O4)=CC6)([H])NC(=O)[C@H](NS(=O)(=O)CCCCCCCCCCCC)C=7C=C(C(=CC7)O)OC=8C=C5C=C(C8)O)=O)(C(N[C@]9([H])C%10=CC=C(O)C(=C%10)C%11=C(C=C(C=C%11O)O)[C@H](C(=O)O)NC(=O)[C@@]([H])([C@]2([H])O[C@@H]%12O[C@H](CO)[C@H]([C@@H]([C@H]%12NC(=O)C)O)O)NC9=O)O)[H])C3</smiles> is (1R,2R,19R,22R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-22-(dodecylsulfonylamino)-26,31,38,44,47,49,64-heptahydroxy-21,35,54,56,59-pentaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid. It has the role of anticoronaviral agent . It is also related to or classified as oligopeptide  .


The molecule <smiles>[H]C(=O)N[C@@H](CC(O)=O)C(O)=O</smiles> <smiles>[H]C(=O)N[C@@H](CC(O)=O)C(O)=O</smiles> is A N-formyl amino acid that is the N-formyl-derivative of L-aspartic acid. It has the role of mouse metabolite . It is a conjugate acid of N-formyl-L-aspartate(2-) . It is also related to or classified as N-acyl-L-aspartic acid  . It is also related to or classified as N-formyl amino acid .


The molecule <smiles>CC(CCOP(O)(=O)OP(O)(O)=O)C=O</smiles> <smiles>CC(CCOP(O)(=O)OP(O)(O)=O)C=O</smiles> is an  organic phosphate that is the diphosphate formed from 3-formyl-n-butyl alcohol. It is also related to or classified as organic phosphate .


The molecule <smiles>C[C@H](CCCCCCCCCC[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCCC[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhas#26. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine O-34:1 in which the alkenyl group at position 1 is (9Z)-octadecenyl and the acyl group at position 2 is hexadecanoyl. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.


The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCC[NH3+])C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCSC)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)[O-])NC(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)[C@H](CCC(=O)N)[NH3+]</smiles> is a peptide cation obtained from the protonation of the N-terminus amino group and L-arginyl side chains, and deprotonation of the C-terminus carboxy group of apelin-13. It is the major species at pH 7.3. It is a conjugate acid of an apelin-13.


The molecule <smiles>[H][C@]12C[C@H](OC)C=C[C@]11c3cc4OCOc4cc3CO[C@]1(O)CN2C</smiles> <smiles>[H][C@]12C[C@H](OC)C=C[C@]11c3cc4OCOc4cc3CO[C@]1(O)CN2C</smiles> is tazettine. It is also related to or classified as indole alkaloid fundamental parent , indole alkaloid .


The molecule <smiles>CS</smiles> <smiles>CS</smiles> is methanethiol. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as alkanethiol  .


The molecule <smiles>C1CCC(C1)(C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@H]3CO)C(=O)C5=CC(=CC=C5)F)O</smiles> <smiles>C1CCC(C1)(C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@H]3CO)C(=O)C5=CC(=CC=C5)F)O</smiles> is (3-fluorophenyl)-[(8S,9S,10R)-9-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(OC)C3)C4=CC(OC)=C(O)C=C4)CO)C5OC(C(O)C(O)C5O)CO</smiles> <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(OC)C3)C4=CC(OC)=C(O)C=C4)CO)C5OC(C(O)C(O)C5O)CO</smiles> is Rhamnazin 3-sophoroside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@H](CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of bhas#24-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCCCCCC/C=C\\CCCCCCCC(=O)OCC</smiles> is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (9Z)-icosenoic acid with the hydroxy group of ethanol. It derives from a gadoleic acid.


The molecule <smiles>CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O</smiles> is a derivative of beta-D-glucuronic acid in which a methyl group is present at the anomeric position. It derives from a beta-D-glucuronic acid.


The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C(=O)C=3C(OC2C4=CC=C(O)C=C4)=CC(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)=CC3O)COC(=O)CC(O)=O</smiles> <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C(=O)C=3C(OC2C4=CC=C(O)C=C4)=CC(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)=CC3O)COC(=O)CC(O)=O</smiles> is Kaempferol 3-(6''-malonylglucoside)-7-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>N[14C@]1(C[C@H](F)C1)C(O)=O</smiles> <smiles>N[14C@]1(C[C@H](F)C1)C(O)=O</smiles> is A member of the class of cyclobutanes that is ((14)C)cyclobutane which carries a carboxy, amino and fluoro groups at positions 1, 1 and 3, respectively (the 1r,3r-stereoisomer). It has the role of radioactive imaging agent .     It is also related to or classified as alpha-amino acid  . It is also related to or classified as (14)C-modified compound , cyclobutanes , fluoroamino acid , monocarboxylic acid , primary amino compound .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is N-[(3S,9S,10S)-12-[(2S)-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]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CO\N=C(\C(=O)OC)c1ccccc1COc1ccccc1C</smiles> <smiles>CO\N=C(\C(=O)OC)c1ccccc1COc1ccccc1C</smiles> is A carboxylic ester that is the methyl ester of (2E)-(methoxyimino){2-[(2-methylphenoxy)methyl]phenyl}acetic acid. A fungicide for the control of scab on apples and pears and other fungal diseases on a wide range of crops. It has the role of xenobiotic . It has the role of mitochondrial cytochrome-bc1 complex inhibitor . It has the role of environmental contaminant . It has the role of antifungal agrochemical . It is also related to or classified as methyl ester  .  It is also related to or classified as oxime O-ether  . It is also related to or classified as aromatic ether , methoxyiminoacetate strobilurin antifungal agent .


The molecule <smiles>[C@](COC(CCCCCCCCCCCCC)=O)(OC(=O)CCCCCCCCCCCCC)([H])COP(OCCC[S+](C)C)([O-])=O</smiles> <smiles>[C@](COC(CCCCCCCCCCCCC)=O)(OC(=O)CCCCCCCCCCCCC)([H])COP(OCCC[S+](C)C)([O-])=O</smiles> is A 1,2-diacyl-phosphatidyldimethylpropanethiol in which the two acyl groups both contain 14 carbons and no double bonds (tetradecanoyl). It is also related to or classified as PDPT 28:0  .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)(O)OC[C@@H](CO)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl glycosyl diphosphate having eleven prenyl units and with 4-O-[(2R)-1-glycerylphosphono]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosamine as the glycosyl fragment. It is a conjugate acid of a 4-O-[(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate(3-).


The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(N)=O)C(=O)NCC(N)=O)C(O)=O</smiles> <smiles>N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(N)=O)C(=O)NCC(N)=O)C(O)=O</smiles> is the disulfide arising by oxidative dimerisation of glutathione amide.  It is also related to or classified as organic disulfide  . It is also related to or classified as carboxamide  . It is also related to or classified as glutathione derivative .


The molecule <smiles>C[C@H](CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of bhas#24. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=CC(=C3)O)[O-]</smiles> is a monocarboxylic acid that is the conjugate base of laccaic acid D, obtained from the deprotonation of the carboxy group. Major species at pH 7.3. It is a conjugate base of a laccaic acid D.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O</smiles> is an O-acylcarnitine having 3-hydroxyarachidonoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.


The molecule <smiles>S([C@@]1(NC(=O)[C@H](CO)N(C1=O)OC)CC=2C3=C(C=CC=C3)NC2)C</smiles> <smiles>S([C@@]1(NC(=O)[C@H](CO)N(C1=O)OC)CC=2C3=C(C=CC=C3)NC2)C</smiles> is (+)-acrozine B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O[C@H](CC([O-])=O)[C@H](O)C(=O)COP([O-])([O-])=O</smiles> <smiles>O[C@H](CC([O-])=O)[C@H](O)C(=O)COP([O-])([O-])=O</smiles> is trianion of 6-phospho-5-dehydro-2-deoxy-D-gluconic acid arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3. It is also related to or classified as 5-oxo monocarboxylic acid anion , hydroxy monocarboxylic acid anion , organophosphate oxoanion .


The molecule <smiles>COc1ccc2c(c1)occ(-c1ccc(O)cc1)c2=O</smiles> <smiles>COc1ccc2c(c1)occ(-c1ccc(O)cc1)c2=O</smiles> is A methoxyisoflavone that is isoflavone substituted at positions 4' and 7 by hydroxy and methoxy groups respectively. It has the role of metabolite . It has the role of bone density conservation agent . It has the role of apoptosis inhibitor . Its functional parent is daidzein . It is also related to or classified as 7-methoxyisoflavones  . It is also related to or classified as hydroxyisoflavone .


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CC3=CC=CC=C3)C)OC)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CC3=CC=CC=C3)C)OC)C</smiles> is 1-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=CC=CC=C1NC(=O)N2CCCCN3[C@@H](C2)[C@H]([C@H]3CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> <smiles>COC1=CC=CC=C1NC(=O)N2CCCCN3[C@@H](C2)[C@H]([C@H]3CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> is (8R,9R,10S)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3CCCCC3</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3CCCCC3</smiles> is N-[(4S,7S,8S)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CCCCCCCCC[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCC[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhas#24. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC1=CC=C(C=C1)NC2=CC3=[N+](C4=C(C=C(C(=C4)N)C)N=C3C(=C2)C)C5=CC=CC=C5</smiles> is an organic cation consisting of 1,8-dimethyl-3-(4-methylanilino)phenazine carrying additional phenyl and amino substituents at positions 5 and 7 respectively. One of four components of mauvaine, a syntheteic violet-coloured dye. It has a role as a histological dye. It is an organic cation and a member of phenazines.


The molecule <smiles>C/C/1=C\\CC(=O)/C(=C/C[C@H]([C@]2([C@@H](O2)[C@@H]3[C@@H]([C@@H](C1)OC(=O)C)C(=C)C(=O)O3)C)OC(=O)C)/C</smiles> is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a gamma-lactone, an acetate ester, a cembrane diterpenoid, an epoxide, a macrocycle and a cyclic terpene ketone.


The molecule <smiles>[H][C@@]12NC(O)[C@]3([H])NC(=O)[C@@]4([H])NC(=O)[C@](CC=5C=C(Cl)C(OC6=C(O)C(=CC3=C6)OC7=CC=C(C=C7Cl)[C@@]([H])(O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8NC(=O)C)[C@]([H])(C(=O)N[C@@H](C(=O)O)C9=C(C%10=CC1=CC=C%10O)C(O)=CC(=C9)O)NC2=O)=CC5)([H])NC(=O)[C@H](N%11C(=O)C(SCCCC)=C(SCCCC)C%11=O)C=%12C=C(C(=CC%12)O)OC=%13C=C4C=C(C%13)O</smiles> <smiles>[H][C@@]12NC(O)[C@]3([H])NC(=O)[C@@]4([H])NC(=O)[C@](CC=5C=C(Cl)C(OC6=C(O)C(=CC3=C6)OC7=CC=C(C=C7Cl)[C@@]([H])(O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8NC(=O)C)[C@]([H])(C(=O)N[C@@H](C(=O)O)C9=C(C%10=CC1=CC=C%10O)C(O)=CC(=C9)O)NC2=O)=CC5)([H])NC(=O)[C@H](N%11C(=O)C(SCCCC)=C(SCCCC)C%11=O)C=%12C=C(C(=CC%12)O)OC=%13C=C4C=C(C%13)O</smiles> is (1R,2R,19R,22R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[3,4-bis(butylsulfanyl)-2,5-dioxopyrrol-1-yl]-5,15-dichloro-26,31,38,44,47,49,64-heptahydroxy-21,35,54,56,59-pentaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid. It has the role of anticoronaviral agent . It is also related to or classified as oligopeptide  .


The molecule <smiles>O1[C@@H](OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)C(O)[C@@H](O)[C@H](O)C1</smiles> <smiles>O1[C@@H](OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)C(O)[C@@H](O)[C@H](O)C1</smiles> is Quercetin 7-xyloside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


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)CC3=CC=NC=C3</smiles> <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)CC3=CC=NC=C3</smiles> is (3S,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. 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)=O</smiles> <smiles>CC(=C)C1CCC(C(O)C1)C(O)=O</smiles> is 2-hydroxy-4-isopropenylcyclohexanecarboxylic acid. Its functional parent is cyclohexanecarboxylic acid . It is also related to or classified as hydroxy monocarboxylic acid .


The molecule <smiles>C1C[C@H](C([C@@]2([C@@]1([C@]3([C@](CC2)([C@]4([C@@](C(=C3)C)(C(C(=C4O)C)=O)C)C(OC)=O)C)[H])C)[H])(C)C)O</smiles> <smiles>C1C[C@H](C([C@@]2([C@@]1([C@]3([C@](CC2)([C@]4([C@@](C(=C3)C)(C(C(=C4O)C)=O)C)C(OC)=O)C)[H])C)[H])(C)C)O</smiles> is A 17-oxo steroid that is andrastin D in which the keto group at position 3 has undergone formal reduction to give the corresponding 3alpha-hydroxy compound. Its functional parent is andrastin D . It is a conjugate acid of andrastin E(1-) .  It is also related to or classified as 3beta-hydroxy-4,4-dimethylsteroid  . It is also related to or classified as 17-oxo steroid  . It is also related to or classified as methyl ester  . It is also related to or classified as enol  . It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as 5beta steroid , 15-hydroxy steroid , meroterpenoid .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCNc1ccc([N+]([O-])=O)c2nonc12</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCNc1ccc([N+]([O-])=O)c2nonc12</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine(1+) in which the acyl groups at C-1 and C-2 are hexadecanoyl and 6-[(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino]hexanoyl respectively. It has the role of fluorescent probe . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine(1+)  .


The molecule <smiles>O=C1N(OC)[C@H](C(=O)N[C@]1(OC)CC=2C3=C(C=CC=C3)NC2)C</smiles> <smiles>O=C1N(OC)[C@H](C(=O)N[C@]1(OC)CC=2C3=C(C=CC=C3)NC2)C</smiles> is (+)-acrozine C. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC(O)CCCCCCCCC(OC4OC(C)C(O)CC4O)C</smiles> <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC(O)CCCCCCCCC(OC4OC(C)C(O)CC4O)C</smiles> is conjugate base of bhas#22-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1CC(OC1)CO</smiles> is a primary alcohol that is methanol in which one of the hydrogens of the methyl group has been replaced by a tetrahydrofuran-2-yl group. It has a role as a protic solvent. It is a primary alcohol and a member of oxolanes.


The molecule <smiles>C1CCNC(=O)C(C1)N</smiles> is an amino acid amide obtained by the intramolecular condensation of the terminal amino group with the carboxy group in lysine. It is a member of caprolactams and an amino acid amide. It derives from an epsilon-caprolactam.


The molecule <smiles>C1(=CC=C(C(=C1)O)O)/C=C/C(O[C@H]2[C@@H]([C@@H](C=C(C2)C(=O)O)O)O)=O</smiles> <smiles>C1(=CC=C(C(=C1)O)O)/C=C/C(O[C@H]2[C@@H]([C@@H](C=C(C2)C(=O)O)O)O)=O</smiles> is A carboxylic ester obtained by formal condensation of the carboxy group of (E)-caffeic acid with the 5-hydroxy group of shikimic acid. It has the role of plant metabolite . Its functional parent is shikimic acid . Its functional parent is trans-caffeic acid . It is a conjugate acid of 5-[(E)-caffeoyl]shikimate .  It is also related to or classified as carboxylic ester  . It is also related to or classified as catechols  . It is also related to or classified as cyclohexenecarboxylic acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N(C23CN(C3)C(=O)C4CCC4)C(=O)CN(C)C)CO</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N(C23CN(C3)C(=O)C4CCC4)C(=O)CN(C)C)CO</smiles> is LSM-39248. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>OC(=O)C(=O)\C=C/c1sc2ccccc2c1O</smiles> <smiles>OC(=O)C(=O)\C=C/c1sc2ccccc2c1O</smiles> is A 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid in which the acyclic double bond has Z-geometry. It is a conjugate acid of cis-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate . It is also related to or classified as 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid  .


The molecule <smiles>C1C[C@H](C([C@@]2([C@@]1([C@]3([C@](CC2)([C@]4([C@@](C(=C3)C)(C(C(=C4[O-])C)=O)C)C(OC)=O)C)[H])C)[H])(C)C)O</smiles> <smiles>C1C[C@H](C([C@@]2([C@@]1([C@]3([C@](CC2)([C@]4([C@@](C(=C3)C)(C(C(=C4[O-])C)=O)C)C(OC)=O)C)[H])C)[H])(C)C)O</smiles> is an enolate anion resulting from the deprotonation of the enol group of andrastin E. Major species at pH 7.3. Published in http://dx.doi.org/10.1016/j.tet.2013.07.029. It is also related to or classified as enolate  .


The molecule <smiles>C[C@H](CCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of bhas#22. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1=CC2=C3C(=C1)C(=O)C(=O)C3=CC=C2</smiles> is an orthoquinone that is the 1,2-dioxo derivative of acenaphthene. It has a role as an epitope and a chain carrier. It derives from a hydride of an acenaphthene.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=C4C=CC(=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)CO)O)O</smiles> is a steroid glucosiduronic acid that consists of 17alpha-estradiol having beta-glucuronyl and alpha-N-acetylglucosaminyl residues attached via glycosidic linkages at positions 3 and 17 respectively. It derives from a 17alpha-estradiol. It is a conjugate acid of a 17alpha-(N-acetyl-alpha-D-glucosaminyl)estradiol 3-glucosiduronate.


The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccccc2\C=C/C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2ccccc2\C=C/C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 2-(beta-D-glucosyl)oxy-cis-cinnamic acid; major species ar pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(\C=C\[C@@H](CCCC(C)C)C)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(\C=C\[C@@H](CCCC(C)C)C)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is the (R)-enantiomer of 4,8-dimethyl-trans-2-nonenoyl-CoA. Major species at pH 7.3. It is also related to or classified as 2,3-trans-enoyl CoA(4-)  . It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>C1COCCC1C(=O)N2[C@H]([C@H](C23CN(C3)C(=O)CC4=CN=CC=C4)C5=CC=CC=C5)CO</smiles> <smiles>C1COCCC1C(=O)N2[C@H]([C@H](C23CN(C3)C(=O)CC4=CN=CC=C4)C5=CC=CC=C5)CO</smiles> is 1-[(2R,3R)-2-(hydroxymethyl)-1-[4-oxanyl(oxo)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-2-(3-pyridinyl)ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[C@@]12([C@]([C@@]3([C@@]([C@@H](C1)OC(=O)C)(C=4[C@@](CC3)([C@@](CC4)(C=5C=COC5)[H])C)C)[H])(C)[C@H](CC(OC2(C)C)=O)OC(C)=O)[H]</smiles> <smiles>[C@@]12([C@]([C@@]3([C@@]([C@@H](C1)OC(=O)C)(C=4[C@@](CC3)([C@@](CC4)(C=5C=COC5)[H])C)C)[H])(C)[C@H](CC(OC2(C)C)=O)OC(C)=O)[H]</smiles> is kihadalactone A.  It is also related to or classified as acetate ester  . It is also related to or classified as organic heteropentacyclic compound .


The molecule <smiles>C[C@H](CCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#22 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is ascr#22 . Its functional parent is (3R,12R)-3,12-dihydroxytridecanoic acid . It is a conjugate acid of bhas#22(1-) . It is also related to or classified as monocarboxylic acid , 3-hydroxy carboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>CC1=C(N=C(C(=N1)C)/C=[N+](/C(C)(C)C)\\[O-])C</smiles> is a nitrone that is the N-oxido derivative of N-tert-butyl(3,5,6-trimethylpyrazin-2-yl)methanimine. It has a role as a platelet aggregation inhibitor and a neuroprotective agent. It is a nitrone and a member of pyrazines.


The molecule <smiles>CC(=CC[C@H](CC1=C2C(=C(C=C1O)OC)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O)C(=C)C)C</smiles> is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 7, 2' and 4', a lavandulyl group at position 8 and a methoxy group at position 5. Isolated from the roots of Sophora flavescens, it exhibits cytotoxicity against human myeloid leukemia HL-60 cells. It has a role as a metabolite and an antineoplastic agent. It is a trihydroxyflavanone, a monomethoxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.


The molecule <smiles>COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1</smiles> <smiles>COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1</smiles> is A member of the lclass of pyrrolidin-2-ones that is pyrrolidin-2-one bearing a 3-(cyclopentyloxy)-4-methoxyphenyl substituent at the 4-position.  It is a type IV-specific phosphodiesterase (PDE4) inhibitor. It has the role of antidepressant . It has the role of EC 3.1.4.* (phosphoric diester hydrolase) inhibitor . It is also related to or classified as pyrrolidin-2-ones  .


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)CC4=CC=C(C=C4)OC</smiles> <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)CC4=CC=C(C=C4)OC</smiles> is N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-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>C1([C@@](C(=C(C(=C1C)[O-])C(=O)OC)C)(C/C=C(/CC/C=C(/CC[C@@H]2C(C)(C)O2)\C)\C)C)=O</smiles> <smiles>C1([C@@](C(=C(C(=C1C)[O-])C(=O)OC)C)(C/C=C(/CC/C=C(/CC[C@@H]2C(C)(C)O2)\C)\C)C)=O</smiles> is major species at pH 7.3. Published in http://dx.doi.org/10.1016/j.tet.2013.07.029. It is also related to or classified as enolate  .


The molecule <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)OC[C@@H]1C)C)OC)C</smiles> is 4-fluoro-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-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>O=C1N2[C@H](C(=O)N[C@H]1CC3=CC=CC=C3)C[C@H](C2)O</smiles> <smiles>O=C1N2[C@H](C(=O)N[C@H]1CC3=CC=CC=C3)C[C@H](C2)O</smiles> is Cyclo-(L-phenylalanyl-4R-hydroxy-L-proline). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@H](CCCCCCCC[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCC[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhas#22. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCC(C)C1CC(C(=C1)C(CC(C(C(=O)O)O)O)O)C(C)CC</smiles> is a carbocyclic compound that is 3,5-di-sec-butylcyclopentene which is substituted by a 4-carboxy-1,3,4-trihydroxybutyl group at position 1. It is a secondary allylic alcohol, a hydroxy monocarboxylic acid and a carbocyclic compound.


The molecule <smiles>CN1CCCC(C1)CC2C3=CC=CC=C3SC4=CC=CC=C24</smiles> is a member of thioxanthenes and a member of piperidines. It has a role as an antiparkinson drug, a muscarinic antagonist and a histamine antagonist.


The molecule <smiles>N[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O</smiles> <smiles>N[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O</smiles> is A mannonic acid derivative in which the hydroxy group at position 2 has been replaced by an amino group. Its functional parent is D-mannonic acid . It is also related to or classified as mannonic acid derivative .


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)C</smiles> <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)C</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-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>C1(=CC(O)=C2C(O[C@@H](CC2)C3=CC=C(C(=C3)O)O)=C1)O</smiles> <smiles>C1(=CC(O)=C2C(O[C@@H](CC2)C3=CC=C(C(=C3)O)O)=C1)O</smiles> is A tetrahydroxyflavan in which the four hydroxy groups are located at positions 3', 4', 5 and 7. It has the role of plant metabolite . It is also related to or classified as tetrahydroxyflavan .


The molecule <smiles>C1=C(C2=C(C=C1O)OC(CC2=O)C3=CC(=C4C(=C3)C(C(C(O4)(C)C)O)O)O)O</smiles> <smiles>C1=C(C2=C(C=C1O)OC(CC2=O)C3=CC(=C4C(=C3)C(C(C(O4)(C)C)O)O)O)O</smiles> is A pentahydroxyflavanone that is 2,3,3',4'-tetrahydro-2'H,4H-[2,6'-bichromen]-4-one substituted by hydroxy groups at positions 3', 4', 5, 7, and 8' and by two methyl groups at position 2'. It is isolated from the stam bark of Erythrina sigmoidea. It has the role of plant metabolite .  It is also related to or classified as pentahydroxyflavanone  . It is also related to or classified as polyphenol .


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)C</smiles> <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)C</smiles> is 1-(3-chlorophenyl)-3-[(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]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of bhas#20-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])N)O)OC)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N)O</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of Pontamine sky blue 5B (acid form). It is a conjugate base of a Pontamine sky blue 5B (acid form).


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]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)COS(=O)(=O)O)O)NC(=O)C)CO)O)O)O)O)O</smiles> is an amino trisaccharide in which an alpha-L-fucosyl-(1->2)-D-galactosyl unit is linked (1->3) to a 6-sulfated N-acetyl-beta-D-glucosamine residue. It is an amino trisaccharide and an oligosaccharide sulfate.


The molecule <smiles>C=1(/C=C/2\NC(=O)C(=C2CC)C)NC(=C(C1C)CCC(=O)[O-])CC=3NC(/C=C/4\NC(C(=C4C)CC)=O)=C(C3CCC(=O)[O-])C</smiles> <smiles>C=1(/C=C/2\NC(=O)C(=C2CC)C)NC(=C(C1C)CCC(=O)[O-])CC=3NC(/C=C/4\NC(C(=C4C)CC)=O)=C(C3CCC(=O)[O-])C</smiles> is major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as linear tetrapyrrole anion .


The molecule <smiles>O=C1N2[C@H](C(=O)N3C1=C[C@@]4(C(=O)NC5=C4C=CC=C5)[C@@H]3C=C(C)C)CCC2</smiles> <smiles>O=C1N2[C@H](C(=O)N3C1=C[C@@]4(C(=O)NC5=C4C=CC=C5)[C@@H]3C=C(C)C)CCC2</smiles> is Spirotryprostatin B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CN=C3</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CN=C3</smiles> is 2-methoxy-N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-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>C[Se][Se]C</smiles> <smiles>C[Se][Se]C</smiles> is an organoselenium compound that is diselane covalently bound to two methyl groups. It has been detected in onion-family vegetables and soft-necked garlics. It induces ER stress and toxic protein aggregation in the budding yeast, S. cerevisiae and used as a reagent to identify distonic radical cations. It has the role of mammalian metabolite . It has the role of plant metabolite . It has the role of human xenobiotic metabolite . It has the role of bacterial metabolite . It is also related to or classified as organoselenium compound .


The molecule <smiles>N[C@@H](CC([O-])=O)C([O-])=O</smiles> <smiles>N[C@@H](CC([O-])=O)C([O-])=O</smiles> is an aspartate(2-) that is the conjugate base of  L-aspartate(1-). It has the role of fundamental metabolite . It is also related to or classified as aspartate(2-)  . It is also related to or classified as L-alpha-amino acid anion  .


The molecule <smiles>C1([C@@](C(=C(C(=C1C)[O-])C(=O)OC)C)(C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)C)=O</smiles> <smiles>C1([C@@](C(=C(C(=C1C)[O-])C(=O)OC)C)(C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)C)=O</smiles> is major species at pH 7.3. Published in  http://dx.doi.org/10.1016/j.tet.2013.07.029. It is also related to or classified as enolate  .


The molecule <smiles>CN1CC[C@@H]2CC[C@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> <smiles>CN1CC[C@@H]2CC[C@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> is LSM-39294. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .