mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C/C(=C\\C(=O)N(CCC[C@@H](C(=O)O)N)O)/CCO</smiles> is an L-ornithine derivative obtained by formal condensation of the carboxy group of anhydromevalonic acid with the hydroxylamine nitrogen of N(5)-hydroxy-L-ornithine. It is a homoallylic alcohol, a L-ornithine derivative, a non-proteinogenic alpha-amino acid and a hydroxamic acid.
The molecule <smiles>CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I</smiles> is A benzenedicarboxamide compound having N-substituted carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and a glycoloyl(methyl)amino group at the 5-position. It has the role of xenobiotic. It has the role of radioopaque medium. It has the role of environmental contaminant. It is also related to or classified as organoiodine compound . It is also related to or classified as benzenedicarboxamide .
The molecule <smiles>OC1=CC=CC2=NC3=C(C=CC=C3O)N=C12</smiles> is A member of the class of phenazines that is phenazine substituted by hydroxy groups at positions 1 and 6. It has the role of biological pigment. It has the role of marine metabolite. It has the role of bacterial metabolite. It is also related to or classified as diol . It is also related to or classified as phenazines.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)OS(=O)(=O)[O-])O)O)O</smiles> is the carbohydrate acid derivative anion formed from beta-D-GlcA3S-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc by loss of two protons, one from each of its sulfo and carboxy groups. It is a carbohydrate acid derivative anion and an organosulfate oxoanion. It is a conjugate base of a beta-D-GlcA3S-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc.
The molecule <smiles>CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@]1(CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@H](CC[C@]4(C)C3=CC[C@]21C)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C=O</smiles> is A triterpenoid saponin with an arborinane-type terpenoid as the aglycone. It has been isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite. It is also related to or classified as aldehyde . It is also related to or classified as beta-D-glucoside . It is also related to or classified as diol . It is also related to or classified as pentacyclic triterpenoid, triterpenoid saponin, disaccharide derivative.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CN=CN=C4</smiles> is N-[(4S,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]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COc1ccc2N(O)C(=O)C(O)Oc2c1</smiles> is A lactol that is DIBOA in which the hydrogen at position 7 is replaced by a methoxy group. It has been isolated from the maize plants. It has the role of allelochemical. It has the role of plant metabolite. Its functional parent is DIBOA.   It is also related to or classified as lactol . It is also related to or classified as cyclic hydroxamic acid, aromatic ether, benzoxazine.
The molecule <smiles>[H][C@@]12Cc3cc(O)c(OC)cc3-c3c(OC)c(O)cc(CCN1)c23</smiles> is an aporphine alkaloid that is noraporphine substituted by hydroxy groups at positions 2 and 9 and methoxy groups at positions 1 and 10. Isolated from Litsea glutinosa and Lindera chunii, exhibits inhibitory activity against HIV-1 integrase. It has the role of metabolite. It has the role of HIV-1 integrase inhibitor. Its functional parent is aporphine.  It is also related to or classified as phenols . It is also related to or classified as aporphine alkaloid, aromatic ether.
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](OC2O)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O</smiles> is a branched amino trisaccharide consisting of D-galactose having an alpha-L-fucosyl residue at the 2-position and an N-acetyl-alpha-D-galactosaminyl residue at the 3-position. It is a galactosamine oligosaccharide and an amino trisaccharide.
The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)NCCCNCCCCN)NC(=O)C2C(O2)C(=O)O)O</smiles> is an epoxide which is a carboxamide obtained by the formal condensation of one of the carboxy groups of oxirane-2,3-dicarboxylic acid with N-{3-[(4-aminobutyl)amino]propyl}-L-tyrosinamide. It is a natural product, isolated from Gliocladium sp. F-2665. TMC-52A acts as an inhibitor of cysteine proteinases, particularly cathepsin B (EC 3.4.22.1), cathepsin L (EC 3.4.22.15), and papain (EC 3.4.22.2); IC50 values are 320 nM, 13 nM, and 44 nM, respectively. The epoxide group has trans configuration but its exact stereochemistry is uncertain: it is either (2R,3R) or (2S,3S). It has a role as an antimicrobial agent, a cathepsin L (EC 3.4.22.15) inhibitor, an EC 3.4.22.2 (papain) inhibitor, a cathepsin B inhibitor and a fungal metabolite. It is an epoxide, a monocarboxylic acid, a member of phenols, a primary amino compound, a secondary amino compound and a dicarboxylic acid monoamide.
The molecule <smiles>[115Sn]</smiles> is the stable isotope of tin with relative atomic mass 114.903348, 0.34 atom percent natural abundance and nuclear spin (1)/2.
The molecule <smiles>OC[C@H]1O[C@@H](OCCC[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A beta-D-glucoside having 3-nitropropyl as the anomeric alkyl group. It has the role of phytotoxin. Its functional parent is beta-D-glucose. It is also related to or classified as beta-D-glucoside . It is also related to or classified as C-nitro compound.
The molecule <smiles>Oc1ccc(Cl)cc1Cl</smiles> is A dichlorophenol that is phenol carrying chloro substituents at positions 2 and 4. It is also related to or classified as dichlorophenol.
The molecule <smiles>CCOC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OCC</smiles> is a member of the class of thioureas that is the diethyl ester of (1,2-phenylenedicarbamothioyl)biscarbamic acid. A fungicide effective against a broad spectrum of diseases in fruit, vegetables, turf and other crops including eyespot, scab, powdery mildew and grey mould. It has a role as an antifungal drug. It is a member of thioureas, a carbamate ester, a benzimidazole precursor fungicide and a carbamate fungicide. It derives from a 1,2-phenylenediamine.
The molecule <smiles>O1[C@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)CO</smiles> is an L-talopyranose that has alpha- configuration at the anomeric centre. It is also related to or classified as L-talopyranose .
The molecule <smiles>CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3)C=C(C=C5)O)C(=O)OC</smiles> is a monoterpenoid indole alkaloid, a methyl ester and an organic heteropentacyclic compound. It derives from a tabersonine. It is a conjugate base of a 16-hydroxytabersoninium.
The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCS(O)(=O)=O</smiles> is A bile acid taurine conjugate of  cholic acid that usually occurs as the sodium salt of bile in mammals. It has the role of human metabolite. Its functional parent is cholic acid. It is a conjugate acid of taurocholate. It is also related to or classified as bile acid taurine conjugate, amino sulfonic acid.
The molecule <smiles>[H][C@]12CC[C@@](C)(c3ccc(C)cc3O)[C@@]1(C)C2</smiles> is A sesquiterpenoid that is laurinterol in which the bromo group has been replaced by a hydrogen. Isolated from Laurencia intermedia and Aplysia kurodai, it exhibits antimicrobial activity. It has the role of metabolite. It has the role of antimicrobial agent. It has the role of EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. Its functional parent is laurinterol.  It is also related to or classified as phenols . It is also related to or classified as sesquiterpenoid.
The molecule <smiles>CC(C(C(C(=O)O)O)O)O</smiles> is a hydroxy monocarboxylic acid that is pentanoic acid carrying three carboxy substituents at positions 2, 3 and 4. It is a hydroxy monocarboxylic acid and a triol. It derives from a valeric acid.
The molecule <smiles>C1=CC(=CN=C1)COC(=O)NCC2=CC=C(C=C2)C(=O)NC3=C(C=C(C=C3)F)N</smiles> is a member of the class of benzamides that is entinostat in which the hydrogen that is para to the nitrogen of the benzamide moiety has been replaced by a fluorine. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a member of benzamides, a carbamate ester, a primary amino compound, a member of pyridines, a substituted aniline and a member of monofluorobenzenes. It derives from an entinostat.
The molecule <smiles>CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(COC(C)=O)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](C[C@]4(C)C3=CC[C@]21C)OC(C)=O</smiles> is A triterpenoid saponin with an arborinane-type terpenoid as the aglycone. It has been isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite. It is also related to or classified as beta-D-glucoside . It is also related to or classified as diol .  It is also related to or classified as acetate ester . It is also related to or classified as pentacyclic triterpenoid, triterpenoid saponin, disaccharide derivative.
The molecule <smiles>C(=O)[O-].[NH4+]</smiles> is the ammonium salt of formic acid. It has a role as a buffer. It derives from a formic acid.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O)O</smiles> is a trisaccharide consisting of two beta-D-glucopyranosyl groups and a beta-D-galactopyranosyl groupjoined in sequence by (1->3) and (1->4) glycosidic bonds.
The molecule <smiles>[H][C@]12CC[C@@](C)(c3cc(Br)c(C)cc3O)[C@@]1(C)C2</smiles> is A sesquiterpenoid isolated from Laurencia intermedia and Aplysia kurodai and has been found to exhibit antibacterial activity,. It has the role of metabolite. It has the role of antibacterial agent. It has the role of EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It has the role of apoptosis inducer.  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 sesquiterpenoid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-icosanoyl-2-oleoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-icosanoyl-2-oleoyl-sn-glycero-3-phosphate.
The molecule <smiles>CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)OC)COC</smiles> is a diterpenoid that is aconitane bearing an N-ethyl as well as several hydroxy and methoxy substituents. It derives from a hydride of an aconitane.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)OC)OC</smiles> is a monosaccharide derivative that is the 3,4-di-O-methyl derivative of alpha-L-rhamnose. An epitope identified from the glycolipids isolated from Mycobacterium chelonae and Mycobacterium abscessus. It has a role as an epitope. It derives from an alpha-L-rhamnopyranose.
The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)SC(=NOS(O)(=O)=O)C[C@@H](C=C)O</smiles> is the stereoisomer of xi-progoitrin that has S at the carbon bearing the allylic hydroxy group. It has the role of plant metabolite. It is a conjugate acid of epi-progoitrin(1-). It is also related to or classified as xi-progoitrin .
The molecule <smiles>O=C(N)C=1NN=C(C1O)[C@H]2O[C@H](CO)[C@H]([C@H]2O)O</smiles> is Pyrazomycin B. It is also related to or classified as N-glycosyl compound . It is also related to or classified as pyrazoles.
The molecule <smiles>CCC(CC(=O)C(=O)[O-])O</smiles> is a medium-chain fatty acid anion comprising hexanoate substituted at C-2 and C-4 with oxo and hydroxy groups respectively. It is a 2-oxo monocarboxylic acid anion, a straight-chain saturated fatty acid anion, a medium-chain fatty acid anion, a hydroxy fatty acid anion and an oxo fatty acid anion. It derives from a hexanoate. It is a conjugate base of a 4-hydroxy-2-oxohexanoic acid.
The molecule <smiles>CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(COC(C)=O)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@H](CC[C@]4(C)C3=CC[C@]21C)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin with an arborinane-type terpenoid as the aglycone. It has been isolated from the roots of Rubia yunnanensis. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as beta-D-glucoside . It is also related to or classified as diol .  It is also related to or classified as acetate ester . It is also related to or classified as pentacyclic triterpenoid, triterpenoid saponin, disaccharide derivative.
The molecule <smiles>CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC1)CC([O-])=O)c1cccc(\C=C\c2ccc3ccc(Cl)cc3n2)c1</smiles> is montelukast(1-).   It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as aliphatic sulfide, quinolines.
The molecule <smiles>CCCCCCCC[C@@H](/C=C/CCCCCCC(=O)O)OO</smiles> is a hydroperoxy fatty acid that is the (10S)-hydroperoxy derivative of (8E)-octadecenoic acid. It is a conjugate acid of an (8E,10S)-10-hydroperoxy-8-octadecenoate.
The molecule <smiles>[H][C@]12CC[C@@](C)(c3cc(c(C)cc3O)-c3cc(c(O)cc3C)[C@]3(C)CC[C@]4([H])C[C@]34C)[C@@]1(C)C2</smiles> is A sesquiterpenoid that is a dimer of a cyclolaurane type sesquiterpene. Isolated from the marine red algae Laurencia nidifica and Laurencia tristicha, it exhibits antineoplastic activity. It has the role of antineoplastic agent. It has the role of algal metabolite.   It is also related to or classified as phenols . It is also related to or classified as biphenyls, sesquiterpenoid.
The molecule <smiles>C(COP(=O)([O-])[O-])[C@@H](C(=O)[O-])[NH3+]</smiles> is dianion of O-phospho-L-homoserine having anionic phosphate and carboxy groups and a protonated amino group. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an O-phospho-L-homoserine.
The molecule <smiles>C[C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)C=C4)(C)CCC(=O)NC5=C(C=CC(=C5O)C(=O)N)O)O2</smiles> is a polycyclic cage that is the benzamide derivative of platensimycin. It is isolated from Streptomyces platensis. It has a role as a metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a member of benzamides and a member of resorcinols. It derives from a platensimycin.
The molecule <smiles>[H][C@@]12CC[C@H](C)[C@@]11CCC(C)=C1C[C@@]1(C)CCC(C)(C)[C@@]21[H]</smiles> is A diterpene produced by a bacterial diterpene synthase from Allokutzneria albata. It has the role of bacterial metabolite.  It is also related to or classified as diterpene . It is also related to or classified as carbotetracyclic compound, polycyclic olefin.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl</smiles> is 1-cyclohexyl-3-[(3R,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCO[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)O)O)O)O)O</smiles> is a glycoside that consists of ethyl beta-D-galactoside having an alpha-D-galactosyl residue at the 4-position. It is a glycoside and a disaccharide derivative.
The molecule <smiles>CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(COC(C)=O)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](C[C@]4(C)C3=CC[C@]21C)OC(C)=O</smiles> is A triterpenoid saponin with an arborinane-type terpenoid as the aglycone. It has been isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite. It is also related to or classified as beta-D-glucoside . It is also related to or classified as diol .  It is also related to or classified as acetate ester . It is also related to or classified as pentacyclic triterpenoid, triterpenoid saponin, monosaccharide derivative.
The molecule <smiles>S([C@]1(N(C(=O)[C@]2(SC)CC=3[C@H](N2C1=O)[C@@H](O)C=CC3)C)CO)C</smiles> is Bisdethiobis(methylthio)gliotoxin. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>COc1ccc2N(O)C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Oc2c1</smiles> is A cyclic hydroxamic acid that is  DIMBOA attached to a beta-D-glucopyranosyl residue at position 2 via a glycosidic linkage. It has the role of plant metabolite. Its functional parent is DIMBOA. It is also related to or classified as beta-D-glucoside . It is also related to or classified as cyclic hydroxamic acid, benzoxazine.
The molecule <smiles>[H][C@@]1(CC[C@H](O)[C@H](C)O1)O[C@@]12CO[C@]3(CC(=O)O[C@@]13C(=O)c1c(O)c3c4CN(C)C(=O)c4c(O)cc3cc1C2=O)OC</smiles> is an organic heterohexacyclic compound isolated from the culture broth of Streptomyces rishiriensis. It is an antibiotic with antibacterial activity. It has the role of metabolite. It has the role of antimicrobial agent. It has the role of antibacterial agent. Its functional parent is L-rhodinose. It is also related to or classified as phenols . It is also related to or classified as gamma-lactone . It is also related to or classified as organic heterohexacyclic compound, trideoxyhexose derivative.
The molecule <smiles>[H]C(=O)C1=CC(OC)=C(O)C=C1</smiles> is A member of the class of benzaldehydes carrying methoxy and hydroxy substituents at positions 3 and 4 respectively. It has the role of antioxidant. It has the role of flavouring agent. It has the role of anticonvulsant. It has the role of anti-inflammatory agent. It has the role of plant metabolite.   It is also related to or classified as phenols . It is also related to or classified as benzaldehydes, monomethoxybenzene.
The molecule <smiles>CN\\1C2=CC=CC=C2O/C1=C\\C=C/C3=CC=[N+](C4=CC=CC=C34)CCC[N+](C)(C)C.[I-].[I-]</smiles> is an unsymmetrical C3 cyanine dye having 1,3-benzoxazol-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is a member of 1,3-benzoxazoles, an organic iodide salt, an ammonium salt, a cyanine dye and a member of quinolines. It contains a Yo-Pro-3(2+).
The molecule <smiles>CC[C@@]1(C[C@@H]2C[C@@](C3=C(CC[NH+](C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CC[NH+]9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O</smiles> is a vinca alkaloid cation resulting from the protonation of the two tertiary amino groups of vincristine. Major species at pH 7.3. It has a role as an antineoplastic agent. It is a conjugate acid of a vincristine.
The molecule <smiles>CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)C(=O)C(O)=C[C@]4(C)C3=CC[C@]21C</smiles> is A pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has the role of metabolite. It has the role of plant metabolite.   It is also related to or classified as enol .  It is also related to or classified as enone . It is also related to or classified as pentacyclic triterpenoid, tetrol, cyclic terpene ketone.
The molecule <smiles>CN\\1C2=CC=CC=C2O/C1=C\\C=C/C3=CC=[N+](C4=CC=CC=C34)CCC[N+](C)(C)C</smiles> is an unsymmetrical cationic C3 cyanine dye having 1,3-benzoxazol-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is a quinolinium ion, a benzoxazolium ion, a quaternary ammonium ion and a cyanine dye.
The molecule <smiles>Nc1nc(O)c(N)c(N[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)n1</smiles> is 2,5-diamino-4-hydroxy-6-(5-phosphoribosylamino)pyrimidine. It is a conjugate acid of 2,5-diamino-4-hydroxy-6-(5-phosphonatoribosylamino)pyrimidine(2-). It is also related to or classified as N-glycosyl compound . It is also related to or classified as ribose monophosphate, aminopyrimidine, hydroxypyrimidine.
The molecule <smiles>O=C1NC2=C(O)C(=C(OC)C(C2=O)=O)C[C@H](C[C@H](OC)[C@H](O)[C@H](C=C([C@@H]([C@H](C[C@H](C=C1C)O)OC)OC(=O)N)C)C)C</smiles> is Geldanamycin D. It is also related to or classified as enol . It is also related to or classified as enone .
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CC3=CC=CC=N3)C)OC)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12CC[C@@H](O)N(C1=O)[C@@]([H])([C@H](C)O)C(=O)N(C)[C@@H](Cc1ccc(O)c(Br)c1)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCc1ccc(O)cc1)NC(=O)[C@H](O)CO)C(C)C)C(=O)N[C@@H](CCc1ccc(O)cc1)C(=O)N2</smiles> is A 19-membered cyclodepsipeptide isolated from the marine cyanobacterium Oscillatoria sp. It exhibits significant inhibitory activity against the enzyme chymotrypsin (EC 3.4.21.1). It has the role of metabolite. It has the role of EC 3.4.21.1 (chymotrypsin) inhibitor. Its functional parent is D-glyceric acid. It is also related to or classified as cyclodepsipeptide . It is also related to or classified as organobromine compound . It is also related to or classified as macrocycle .
The molecule <smiles>CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O</smiles> is an N-acyl-L-homoserine lactone having 3-oxododecanoyl as the acyl substituent. It has a role as a bacterial metabolite. It is a N-(3-oxododecanoyl)homoserine lactone and a N-acyl-L-homoserine lactone. It is an enantiomer of a N-(3-oxododecanoyl)-D-homoserine lactone.
The molecule <smiles>CCCCCC(=O)/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=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 oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 15-oxo-ETE. It has a role as a human xenobiotic metabolite. It is an enone, a long-chain fatty acyl-CoA, an oxo-fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from a 15-oxo-ETE. It is a conjugate acid of a 15-oxo-ETE-CoA(4-).
The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4CCCC4</smiles> is (6R,7R,8R)-N-cyclopentyl-8-(hydroxymethyl)-7-[4-(4-methylpent-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>Oc1cc2CCN3Cc4c(CC3c2cc1O)ccc(O)c4O</smiles> is A berberine alkaloid that is  berbine substituted by hydroxy groups at positions 2, 3, 9 and 10. It has the role of metabolite. Its functional parent is berbine. It is also related to or classified as berberine alkaloid, polyphenol, organic heterotetracyclic compound.
The molecule <smiles>C1C(=O)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)CCN</smiles> is a primary amino compound resulting from the dealkylation of both ethyl groups of the anti-insomnia drug flurazepam. It is the major metabolite of flurazepam. It has a role as a GABAA receptor agonist, an anticonvulsant, an anxiolytic drug, a sedative and a drug metabolite. It is a 1,4-benzodiazepinone, a member of monofluorobenzenes, an organochlorine compound and a primary amino compound.
The molecule <smiles>CC(C)[C@@H]1C[C@@H](OC(C)=O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)C(=O)C=C[C@]4(C)C3=CC[C@]21C</smiles> is A pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as diol .   It is also related to or classified as acetate ester . It is also related to or classified as enone . It is also related to or classified as pentacyclic triterpenoid, cyclic terpene ketone.