mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=CC(=C(C=C1N)[N+](=O)[O-])N</smiles> is a primary amino compound that is p-phenylenediamine in which one of the hydrogens attached to the benzene ring is replaced by a nitro group. It is a cosmetic hair dye intermediate that is used in permanent hair colouring products (diluted 1:1 with an oxidising agent prior to application). It is a C-nitro compound and a primary amino compound. It derives from a 1,4-phenylenediamine.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCC(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 5-hydroxypentanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 5-hydroxypentanoic acid. It is a conjugate acid of an oscr#9(1-).
The molecule <smiles>C1=CC=C(C=C1)CC2=CC(=O)C(=CN2C3=CC=CC=C3)C(=O)N</smiles> is a member of the class of 4-pyridones that is N-phenylpyridin-4-one which is substituted by a benzyl group at position 2 and an aminocarbonyl group at position 5. It has been isolated from Aspergillus niger ATCC 1015. It has a role as an Aspergillus metabolite. It is a monocarboxylic acid amide, a member of 4-pyridones and a biaryl.
The molecule <smiles>Clc1c2COC(=O)c2c(Cl)c(Cl)c1Cl</smiles> is A member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one in which all or the hydrogens attached to the benzene ring are replaced by chlorines. A fungicide used for the control of rice blast, it is not approved for use within the European Union. It has the role of melanin synthesis inhibitor. It has the role of antifungal agrochemical. Its functional parent is 2-benzofuran-1(3H)-one. It is also related to or classified as tetrachlorobenzene .  It is also related to or classified as propan-1-ol . It is also related to or classified as gamma-lactone . It is also related to or classified as organic heterobicyclic compound.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)NC(C)C)C</smiles> is (4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-14-(1-oxopropylamino)-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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> is (3-fluorophenyl)-[(8S,9R,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>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=C3F</smiles> is N-[(5S,6R,9R)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-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>CCC1=NC=CN=C1</smiles> is a member of the class of pyrazines that is pyrazine in which one of the hydrogens is replaced by an ethyl group. Found particularly in cereals and cereal products, it is present in baked or fried potato, bread, roasted peanuts, and cooked shrimp, as well as cocoa, coffee, and tea. It has a musty, nutty, buttery, peanut odor and a chocolate-peanut taste. It has a role as a fragrance, a flavouring agent and a Maillard reaction product.
The molecule <smiles>CCCCC/C=C\\C[C@H]1[C@@H](O1)C(/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is a hepoxilin having (5Z,9E,14Z) double bond stereochemistry, a 10-hydroxy substituent and an (11S,12S)-epoxy group. It has a role as a human xenobiotic metabolite and an algal metabolite. It is a hepoxilin, an epoxy fatty acid, a long-chain fatty acid, a trienoic fatty acid and a hydroxy polyunsaturated fatty acid. It derives from an all-cis-icosa-5,8,14-trienoic acid. It is a conjugate acid of a hepoxilin B3(1-).
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CCCC(=O)N[C@@H](CS)C(=O)[O-]</smiles> is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-[4-(indol-3-yl)butanoyl]-L-cysteine. The major species at pH 7.3. It is a conjugate base of a N-[4-(indol-3-yl)butanoyl]-L-cysteine.
The molecule <smiles>NC(CC([O-])=O)C([O-])=O</smiles> is A C4-dicarboxylate that is the dianion obtained by the deprotonation of both the carboxy groups of aspartic acid. It has the role of fundamental metabolite.  It is also related to or classified as C4-dicarboxylate . It is also related to or classified as aspartate.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)COC</smiles> is N-[(5S,6R,9R)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C/C(=N\\O)/SC[C@@H](C(=O)NCC(=O)O)N</smiles> is an S-conjugate in which the mercapto hydrogen of L-cysteinylglycine has been replaced by an N-hydroxy-2-(indol-3-yl)ethanimidoyl group. It is a N-hydroxyimidothioate, a S-conjugate, a dipeptide and a member of indoles. It derives from a L-cysteinylglycine. It is a tautomer of a S-[(E)-N-hydroxy-2-(indol-3-yl)ethanimidoyl]-L-cysteinylglycine zwitterion.
The molecule <smiles>CCCC(=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 A short-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of butyric acid. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. Its functional parent is coenzyme A. Its functional parent is butyric acid. It is a conjugate acid of butyryl-CoA(4-). It is also related to or classified as butanoyl-CoAs .
The molecule <smiles>CC1=C(C=C2CC[C@@](OC2=C1C)(C)CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O</smiles> is a tocotrienol that is chroman-6-ol substituted by methyl groups at positions 2, 7 and 8 and a farnesyl chain at position 2. It has a role as an antioxidant, an antineoplastic agent and a plant metabolite. It is a tocotrienol and a vitamin E.
The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)OC1[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[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)NC(=O)C)O)NC(=O)C</smiles> is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man1GlcNAc2 linear trisaccharide beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a dolichyl diphosphooligosaccharide and a glucosamine oligosaccharide. It is a conjugate acid of a beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-).
The molecule <smiles>C1C(=C(C(=O)C[C@]1(CO)O)[O-])O</smiles> is an organic anion obtained by deprotonation of one of the hydroxy groups of (S)-demethyl-4-deoxygadusol. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (S)-demethyl-4-deoxygadusol.
The molecule <smiles>CCC(=O)N1[C@H]([C@@H]([C@H]1CO)C2=CC=CC=C2)CN(C)C(=O)C3=CC=CC=C3F</smiles> is 2-fluoro-N-[[(2R,3S,4S)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]-N-methylbenzamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1(=CC(=C(C(=C1)OC)C(=C(S(CC2=CC=C(C(=C2)NCC([O-])=O)OC)(=O)=O)[H])[H])OC)OC</smiles> is A monocarboxylic acid anion that is the conjugate base of N-[2-methoxy-5-({[2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine, obtained by the deprotonation of the carboxy group. The major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>OC(C(OC(=O)/C=C/C1=CC(O)=C(O)C=C1)C(O)=O)(CC(O)=O)C(O)=O</smiles> is 2-O-Caffeoylhydroxycitric acid. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>CC1OC(OC(O1)C)C</smiles> is a trioxane that is 1,3,5-trioxane substituted by methyl groups at positions 2, 4 and 6. It has a role as a sedative.
The molecule <smiles>C1(C)(C)CCCC(=C1\C=C\C(=C\C=C\C(=C\C(=O)O)\C)\C)CO</smiles> is A retinoid that consists of all-trans-retinoic acid bearing an hydroxy substituent at position 18. It has the role of human xenobiotic metabolite. Its functional parent is all-trans-retinoic acid. It is a conjugate acid of all-trans-18-hydroxyretinoate. It is also related to or classified as retinoid . It is also related to or classified as hydroxy monocarboxylic acid.
The molecule <smiles>[H+].C[C@@]1(N(C(CO1)(C)C)C(=O)N2C=CN=C2)CCCC3=CC=C(C=C3)Cl</smiles> is an organic cation obtained by protonation of the imidazole group of (S)-oxpoconazole. It is a conjugate acid of a (S)-oxpoconazole. It is an enantiomer of a (R)-oxpoconazole(1+).
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 30:0 in which the phosphatidyl acyl groups at positions 1 and 2 are myristoyl (tetradecanoyl) and palmitoyl (hexadecanoyl) respectively. It has a role as a mouse metabolite. It is a phosphatidylcholine 30:0, a tetradecanoate ester and a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphocholine.
The molecule <smiles>C1=C(C(=C(C(=C1Cl)Cl)CN)O)Cl</smiles> is a member of the class of trichlorophenols that is phenol substituted by chloro groups at positions 3, 4 and 6 and an aminomethyl group at position 2. It is a member of trichlorophenols and a primary amino compound. It derives from a benzylamine.
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)CC4CC4</smiles> is 1-cyclohexyl-3-[(3S,9R,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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)=CCC[C@]1(C)[C@H]2CC[C@H](C2)C1=C</smiles> is A sesquiterpene and carbobicyclic compound that is bicyclo[2.2.1]heptane in which the hydrogens at position 3 are substituted by a methylidene group, while the 2-exo- and 2-endo- hydrogens are subsitituted by 2-methylpent-2-en-5-yl and methyl groups, respectively (the 1S,2R,4R enantiomer). It has the role of plant metabolite. It is also related to or classified as sesquiterpene . It is also related to or classified as polycyclic olefin, bridged compound, carbobicyclic compound.
The molecule <smiles>CC(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(C)=C\C(O)=O</smiles> is A retinoic acid in which the exocyclic double bonds have 7E,9Z,11E,13E geometry. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of keratolytic drug. It has the role of retinoid X receptor agonist. It is a conjugate acid of 9-cis-retinoate. It is also related to or classified as retinoic acid .
The molecule <smiles>C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O</smiles> is an iridoid monoterpenoid that is 1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid substituted at positions 1 and 7 by hydroxy and methyl groups respectively; the aglycone of 7-deoxyloganic acid. It has a role as a plant metabolite. It is an iridoid monoterpenoid, a cyclopentapyran and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a 7-deoxyloganetate.
The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])OS(=O)(=O)O)O</smiles> is an aryl sulfate that is 4-nitrocatechol in which the hydroxy group that is meta to the nitro group has been converted into the corresponding hydrogen sulfate. It is used (commonly as its dipotassium salt) as a chromogenic substrate for sulphatase. It has a role as a chromogenic compound. It is a member of 4-nitrophenols and an aryl sulfate. It derives from a 4-nitrocatechol.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC1=C(C(=CC(=C1)O)O)OC(=O)C</smiles> is an acetate ester obtained from the formal condensation of acetic acid with the hydroxy group at position 1 of 6-[(8Z,11Z)-heptadeca-8,11-dien-1-yl]benzene-1,2,4-triol. Isolated from the dried fruits of Ardisia colorata, it exhibits scavenging activity towards DPPH radicals and cytotoxicity against murine breast cancer cell line, FM3A. It has a role as a metabolite, an antineoplastic agent and a radical scavenger. It is an acetate ester and a member of resorcinols. It derives from a 6-[(8Z,11Z)-heptadeca-8,11-dien-1-yl]benzene-1,2,4-triol.
The molecule <smiles>[H][C@@]12C[C@@]3(C)CCC(C)(C)[C@@]3([H])[C@]1([H])CC[C@@]1(C)[C@H](O)CC[C@@]21C</smiles> is A diterpenoid synthesised by a monofunctional diterpene synthase from Fusarium graminearum. It has the role of fungal metabolite.  It is also related to or classified as diterpenoid . It is also related to or classified as secondary alcohol . It is also related to or classified as carbotetracyclic compound.
The molecule <smiles>OC\C=C\c1ccc(O)c(O)c1</smiles> is A caffeyl alcohol in which the double bond has E geochemistry. Its functional parent is (E)-cinnamyl alcohol. It is also related to or classified as caffeyl alcohol .
The molecule <smiles>C=1(C(C2SCC(=O)N2C3=NC(=CC(=N3)C(F)(F)F)C)=C(C=CC1)Cl)Cl</smiles> is 2-(2,6-Dichlorophenyl)-3-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]thiazolidin-4-one. It has the role of anticoronaviral agent. It is also related to or classified as dichlorobenzene .
The molecule <smiles>NCCCCNC(N)=O</smiles> is an N-substituted putrescine where the N-substituent is a carbamoyl group. It is also related to or classified as N-substituted putrescine.
The molecule <smiles>OC1C2(C(C3C(C4(C(CC3O)CC(O)CC4)C)C1)CCC2C(CCC(=O)NC(CCCCN)C(O)=O)C)C</smiles> is Lysine conjugated cholic acid. It is also related to or classified as bile acid glycine conjugate.
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)CCC4=CC=CC=C4</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(\C=C\C1=C(C)C(O)CCC1(C)C)=C\C=C\C(C)=C\C(O)=O</smiles> is A retinoid that consists of 9-cis-retinoic acid bearing a hydroxy substituent at position 4 on the cyclohexenyl ring. Its functional parent is 9-cis-retinoic acid. It is a conjugate acid of 9-cis-4-hydroxyretinoate. It is also related to or classified as secondary allylic alcohol . It is also related to or classified as retinoid .
The molecule <smiles>CC1=C(OC(=O)C(=C1OC)OC)CCCCCCCCCCSC</smiles> is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by methoxy groups at positions 3 and 4, a methyl group at position 5 and a 10-(methylsulfanyl)decyl group at position 6. Isolated from the marine sponge of the genus Plakortis, it exhibits cytotoxicity against human promyeloid leukemic HL-60 cells. It has a role as an antineoplastic agent and an animal metabolite. It is a member of 2-pyranones, an ether, a polyketide and an organic sulfide.
The molecule <smiles>CCCCC/C=C\\CC(=O)/C=C/C=C\\C/C=C\\CCCC(=O)O</smiles> is an oxoicosatetraenoic acid having a 12-oxo group; and (5Z)-, (8Z), (10E)- and (14Z)-double bonds. It has a role as a mouse metabolite. It derives from an icosa-5,8,10,14-tetraenoic acid. It is a conjugate acid of a 12-oxo-ETE(1-).
The molecule <smiles>COC1=C(C=C(C=C1)C2=C(N=CN2C3=CC=C(C=C3)S(=O)(=O)N)Cl)F</smiles> is an imidazole substituted at positions 1, 4 and 5 by 4-aminosulfonylphenyl, chloro and 3-fluoro-4-methyoxyphenyl groups respectively. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine for the control of pain and inflammation associated with osteoarthritis in dogs. It has a role as a cyclooxygenase 2 inhibitor and a non-steroidal anti-inflammatory drug. It is a sulfonamide, a member of imidazoles, an organochlorine compound, an organofluorine compound and an aromatic ether.
The molecule <smiles>O=C1N2C(CCC2)C(=O)NC1CC3=CC=C(O)C=C3</smiles> is Cyclo(Tyr-Pro). Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4=CC=CC=C4F</smiles> is (8S,9S,10S)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-N-(2-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>NC(=O)N[C@@H](CC(O)=O)C(O)=O</smiles> is the L-enantiomer N-carbamoylaspartic acid. It has the role of metabolite. It is a conjugate acid of N-carbamoyl-L-aspartate(2-).  It is also related to or classified as N-carbamoylaspartic acid . It is also related to or classified as N-carbamoyl-L-amino acid, L-aspartic acid derivative.
The molecule <smiles>[H][C@]12CC[C@](C)(C=C)[C@H]([N+]#[C-])[C@]1([H])c1c([nH]c3cccc(c13)C2(C)C)C(C)(C)C=C</smiles> is an ambiguine which is a (6aS,9R,10R,10aS)-9-ethenyl-10-isocyano-6,6,9-trimethyl-1-(2-methylbut-3-en-2-yl) substituted derivative of 2,6,6a,7,8,9,10,10a-octahydronaphtho[1,2,3-cd]indole. An antimicrobial agent isolated from the cyanobacterium strain, Fischerella. It has the role of antibacterial agent. It has the role of antifungal agent. It has the role of bacterial metabolite.  It is also related to or classified as isocyanide . It is also related to or classified as ambiguine, organic heterotetracyclic compound.
The molecule <smiles>[H]C12CC3(C)C(=O)C4(C)CC1(CCC1([H])C2(C)C=CC(=O)OC1(C)C)C31COC(=O)C1=C4</smiles> is A meroterpenoid with formula C25H30O5. It is isolated from the fungus Aspergillus stellatus. It has the role of marine metabolite. It has the role of Aspergillus metabolite. It is also related to or classified as gamma-lactone . It is also related to or classified as cyclic ketone, epsilon-lactone, organic heterohexacyclic compound, meroterpenoid.
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)CCC4=CC=CC=C4</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)CO</smiles> is A monocarboxylic acid anion that is the conjugate base of N-acetyl-alpha-neuraminic acid. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)[O-]</smiles> is a linolenate that is the conjugate base of alpha-linolenic acid, arising from deprotonation of the carboxylic acid group. It has a role as a human metabolite. It is a conjugate base of an alpha-linolenic acid.
The molecule <smiles>COC1=C(C2=C(C=C1)C(=O)C(=C(O2)C3=CC(=C(C=C3O)OC)O)OC)OC</smiles> is a dihydroxyflavone that is flavone substituted by hydroxy groups at positions 2' and 5' and methoxy groups at positions 3, 7, 8 and 4'. It has been isolated from the aerial parts of Mimosa diplotricha. It has a role as a plant metabolite. It is a dihydroxyflavone and a tetramethoxyflavone. It derives from a flavone.
The molecule <smiles>C1=CC(=C(C=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O</smiles> is a pentahydroxyflavone that is 7-hydroxyflavonol bearing three additional hydroxy substituents at positions 2' 4' and 5. It has a role as an antioxidant, a metabolite, an antihypertensive agent, a hepatoprotective agent, a neuroprotective agent, an anti-inflammatory agent, an antineoplastic agent, an antibacterial agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and an angiogenesis modulating agent. It is a pentahydroxyflavone and a 7-hydroxyflavonol.
The molecule <smiles>CCC(=N)C(O)=O</smiles> is A dehydroamino acid that is 2-aminobutanoic acid in which the amino group has been oxidised to the corresponding imine.   It is also related to or classified as ketimine . It is also related to or classified as dehydroamino acid, monocarboxylic acid.
The molecule <smiles>O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(=O)NC(C(O)C)C(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]</smiles> is Threonine conjugated chenodeoxycholic acid. It is also related to or classified as bile acid glycine conjugate.
The molecule <smiles>CN1CC[C@H]2CC[C@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(CCCC1=O)C)C#N)OC</smiles> is LSM-39728. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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> is 4-fluoro-N-[(5S,6S,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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCC(=O)OP(O)(O)=O</smiles> is an acyl monophosphate where the acyl groups is butanoyl. It is a conjugate acid of butanoyl phosphate(2-). It is also related to or classified as acyl monophosphate .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a mannosylinositol phosphorylceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base or on the very-long-chain fatty acid. It is a conjugate base of a Man-beta1-2-Ins-1-P-Cer(d18:0/24:0).
The molecule <smiles>C1=CC=C(C=C1)C(=O)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=CC=C(C=C4)N=NC5=CC=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt resulting from the formal condensation of Sirius red 4B (acid form) with two equivalents of sodium hydroxide. Used as the plasma stain in some trichrome staining methods. It has a role as a histological dye, a fluorochrome, an environmental contaminant and a poison. It contains a Sirius red 4B(2-).
The molecule <smiles>[H+].C(C(C(=O)[O-])O)C(=O)C(=O)[O-]</smiles> is a dicarboxylic acid monoanion that is the conjugate base of 4-hydroxy-2-oxoglutaric acid resulting from partial deprotonation. It derives from a glutarate(1-). It is a conjugate base of a 4-hydroxy-2-oxoglutaric acid. It is a conjugate acid of a 4-hydroxy-2-oxoglutarate(2-).
The molecule <smiles>CCC(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC(C)C</smiles> is (6S,7S,8R)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-4-(1-oxopropyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=NC=C3</smiles> is 2-methoxy-N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(pyridin-4-yl)methyl]-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>CC1=C(C=C(C=C1)C(=O)NC2CC2)C3=CC=C(C=C3)C(=O)NCC4CC4</smiles> is a dicarboxylic acid diamide obtained by condensation of the 3- and 4'-carboxy groups of 6-methyl[1,1'-biphenyl]-3,4'-dicarboxylic acid with cyclpropylamine and cyclpropylmethylamine respectively. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of biphenyls, a dicarboxylic acid diamide, a member of benzamides and a member of cyclopropanes.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C(C#N)SC[C@@H](C(=O)NCC(=O)O)N</smiles> is an S-conjugate in which the mercapto hydrogen of L-cysteinylglycine has been replaced by a cyano(indol-3-yl)methyl group. It is a S-conjugate, a dipeptide, a member of indoles and a nitrile. It derives from a L-cysteinylglycine and an indole-3-acetonitrile. It is a tautomer of a Cys(IAN)-Gly zwitterion.