The molecule <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]735)[C@H](C(C8C6C)=O)C(=O)OC)C(=C4C)CC)C(=C2C)C(=O)C</smiles> <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]735)[C@H](C(C8C6C)=O)C(=O)OC)C(=C4C)CC)C(=C2C)C(=O)C</smiles> is A chlorophyllide obtained by hydrolysis of the terpenoid ester moiety of 3-acetylchlorophyll a. It has the role of bacterial metabolite . It is a conjugate acid of 3-acetylchlorophyllide a(2-) . It is also related to or classified as methyl ester  . It is also related to or classified as dicarboxylic acid monoester , chlorophyllide , methyl ketone .


The molecule <smiles>C(\CC)=C\C\C=C/C=C/[C@@H](C/C=C\C/C=C\CCCC(=O)O)O</smiles> <smiles>C(\CC)=C\C\C=C/C=C/[C@@H](C/C=C\C/C=C\CCCC(=O)O)O</smiles> is an 11-HEPE that consists of (5Z,8Z,12E,14Z,17Z)-icosapentaenoic acid in which the hydroxy group is located at the 11R-position. It has the role of anti-inflammatory agent . It has the role of human xenobiotic metabolite . It has the role of algal metabolite . It is a conjugate acid of 11(R)-HEPE(1-) . It is also related to or classified as 11-HEPE  .


The molecule <smiles>C1[C@H]2[C@@H]([C@H]([C@@H]1OO2)/C=C/[C@H](CCCCC)O)CCCCCCC(O)=O</smiles> <smiles>C1[C@H]2[C@@H]([C@H]([C@@H]1OO2)/C=C/[C@H](CCCCC)O)CCCCCCC(O)=O</smiles> is A member of the class of prostaglandins H that is prostaglandin H2 lacking the double bond at position 5. It has the role of human xenobiotic metabolite . It is a conjugate acid of prostaglandin H1(1-) . It is also related to or classified as prostaglandins H  . It is also related to or classified as secondary alcohol  . It is also related to or classified as oxylipin , olefinic compound , organic peroxide , bridged compound .


The molecule <smiles>C(C(O)=O)C/C=C\C/C=C\C/C=C\C=C\C(C/C=C\C/C=C\CC)=O</smiles> <smiles>C(C(O)=O)C/C=C\C/C=C\C/C=C\C=C\C(C/C=C\C/C=C\CC)=O</smiles> is an oxo fatty acid that consists of (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid carrying a single oxo substituent at position 14. It has the role of human xenobiotic metabolite . It is a conjugate acid of 14-oxo-DoHE(1-) .  It is also related to or classified as enone  . It is also related to or classified as oxodocosahexaenoic acid .


The molecule <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]735)[C@H](C(C8C6C)=O)C(=O)OC)/C(/[C@H]4C)=C\C)C(=C2C)C=C</smiles> <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]735)[C@H](C(C8C6C)=O)C(=O)OC)/C(/[C@H]4C)=C\C)C(=C2C)C=C</smiles> is A chlorophyllide obtained by hydrolysis of the terpenoid ester moiety of bacteriochlorophyll g. It has the role of bacterial metabolite . It is a conjugate acid of bacteriochlorophyllide g(2-) . It is also related to or classified as methyl ester  . It is also related to or classified as dicarboxylic acid monoester , chlorophyllide .


The molecule <smiles>C1[C@H]2[C@@H]([C@H]([C@@H]1OO2)/C=C/[C@H](CCCC(C)O)O)CCCCCCC(O)=O</smiles> <smiles>C1[C@H]2[C@@H]([C@H]([C@@H]1OO2)/C=C/[C@H](CCCC(C)O)O)CCCCCCC(O)=O</smiles> is A prostaglandin H that consists of prostaglandin H1 bearing an additional hydroxy substituent at position 19. It has the role of human xenobiotic metabolite . Its functional parent is prostaglandin H1 . It is a conjugate acid of 19-hydroxyprostaglandin H1(1-) . It is also related to or classified as prostaglandins H  . It is also related to or classified as secondary alcohol  . It is also related to or classified as oxylipin , olefinic compound , organic peroxide , bridged compound .


The molecule <smiles>C(\C(O)=O)=C/C(O)=O.C(CC#N)N.C(CC#N)N</smiles> <smiles>C(\C(O)=O)=C/C(O)=O.C(CC#N)N.C(CC#N)N</smiles> is A fumarate salt prepared from beta-aminopropionitrile by reaction of one molecule of fumaric acid for every two molecules of beta-aminopropionitrile. It has the role of antineoplastic agent . It has the role of antirheumatic drug . It has the role of plant metabolite . It has the role of collagen cross-linking inhibitor . It is also related to or classified as fumarate salt .


The molecule <smiles>N(C1=CC=C(C=C1)N=NC2=CC=CC=C2)(CC)CC</smiles> <smiles>N(C1=CC=C(C=C1)N=NC2=CC=CC=C2)(CC)CC</smiles> is an azobenzene that is N,N-diethylaniline substituted at position 4 by a phenylazo group. It has the role of mutagen . It has the role of dye . It is also related to or classified as azobenzenes  . It is also related to or classified as substituted aniline , tertiary amino compound .


The molecule <smiles>C(\CC)=C\C\C=C/C=C/[C@@H](C/C=C\C/C=C\CCCCCC(=O)O)O</smiles> <smiles>C(\CC)=C\C\C=C/C=C/[C@@H](C/C=C\C/C=C\CCCCCC(=O)O)O</smiles> is A polyunsaturated hydroxy fatty acid that consists of (7Z,10Z,14E,16Z,19Z)-docosapentaenoic acid bearing a single hydroxy substituent at the 13R-position. It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid . It is a conjugate acid of (7Z,10Z,13R,14E,16Z,19Z)-13-hydroxydocosapentaenoate . It is also related to or classified as hydroxydocosapentaenoic acid .


The molecule <smiles>N1C(C(=C(C1=O)NC2=CC=C(C(=C2)Cl)O)C3=CC=CC=C3[N+]([O-])=O)=O</smiles> <smiles>N1C(C(=C(C1=O)NC2=CC=C(C(=C2)Cl)O)C3=CC=CC=C3[N+]([O-])=O)=O</smiles> is A member of the class of maleimides carrying 3-chloro-4-hydroxyphenylamino and 2-nitrophenyl substituents at positions 3 and 4 respectively. It has the role of antioxidant . It has the role of neuroprotective agent . It has the role of apoptosis inducer . It has the role of EC 2.7.11.26 (tau-protein kinase) inhibitor . It is also related to or classified as phenols  . It is also related to or classified as C-nitro compound , substituted aniline , secondary amino compound , maleimides , monochlorobenzenes .


The molecule <smiles>C(=O)(O)CCCN(CCCC)N=O</smiles> <smiles>C(=O)(O)CCCN(CCCC)N=O</smiles> is A nitrosamine that has butyl and 4-carboxybutyl substituents. It is the principal metabolite of the bladder carcinogen N-butyl-N-(4-hydroxybutyl)nitrosamine (BHBN-4). It has the role of carcinogenic agent . Its functional parent is N-butyl-N-(4-hydroxybutyl)nitrosamine .  It is also related to or classified as nitrosamine  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>C=1C(=C(C=CC1)N)C(C)=O</smiles> <smiles>C=1C(=C(C=CC1)N)C(C)=O</smiles> is an aromatic ketone that is acetophenone in which one of the ortho hydrogens of the phenyl group has been replaced by an amino group. It has the role of bacterial metabolite . It is also related to or classified as acetophenones , substituted aniline .


The molecule <smiles>C(CCC[C@@H](/C=C/C=C\C/C=C\C=C\[C@H](CCCCC)O)O)(O)=O</smiles> <smiles>C(CCC[C@@H](/C=C/C=C\C/C=C\C=C\[C@H](CCCCC)O)O)(O)=O</smiles> is A DiHETE that is (6E,8Z,11Z,13E)-icosatetraenoic acid in which the two hydroxy substituents are placed at the 5S- and 15S-positions. It has the role of human xenobiotic metabolite . It has the role of rat metabolite . It is a conjugate acid of 5(S),15(S)-DiHETE(1-) . It is also related to or classified as dihydroxyicosatetraenoic acid .


The molecule <smiles>C(O)CCCN(CCCC)N=O</smiles> <smiles>C(O)CCCN(CCCC)N=O</smiles> is A nitrosamine that has butyl and 4-hydroxybutyl substituents. In mice, it causes high-grade, invasive cancers in the urinary bladder, but not in any other tissues. It has the role of carcinogenic agent . It is also related to or classified as primary alcohol  . It is also related to or classified as nitrosamine  .


The molecule <smiles>C(OCCCCCCCCCCCC)(COCCCCCCCCCCCC)COC(CCCC(OC=1C(=C2C(=CC1)N=C3C(O2)=CC(C=C3)=O)C)=O)=O</smiles> <smiles>C(OCCCCCCCCCCCC)(COCCCCCCCCCCCC)COC(CCCC(OC=1C(=C2C(=CC1)N=C3C(O2)=CC(C=C3)=O)C)=O)=O</smiles> is A racemate comprising equal amounts of (R)- and (S)-1,2-di-O-dodecanylglycero-3-glutaric acid 6'-methylresorufin ester. A fluorescent substrate used to study lipase activity in vitro. It has the role of fluorescent probe . It is also related to or classified as racemate .


The molecule <smiles>N1=C(C=CC(=C1)C#N)NCCNC2=NC=C(C(=N2)C3=CC=C(C=C3Cl)Cl)C4=NC=C(N4)C</smiles> <smiles>N1=C(C=CC(=C1)C#N)NCCNC2=NC=C(C(=N2)C3=CC=C(C=C3Cl)Cl)C4=NC=C(N4)C</smiles> is A member of the class of aminopyrimidines that is 2-aminopyrimidine substituted at positions N2, 5 and 6 by (5-cyanopyridin-2-yl)ethyl, 4-methylimidazol-2-yl and 2,4-dichlorophenyl groups respectively. It has the role of EC 2.7.11.26 (tau-protein kinase) inhibitor .  It is also related to or classified as diamine  . It is also related to or classified as dichlorobenzene  . It is also related to or classified as cyanopyridine , imidazoles , aminopyridine , aminopyrimidine , secondary amino compound .


The molecule <smiles>C(=O)(C1=CC=C(C=C1)C2=NC(=C(N2)C=3N=CC=CC3)C4=CC=5OCOC5C=C4)N</smiles> <smiles>C(=O)(C1=CC=C(C=C1)C2=NC(=C(N2)C=3N=CC=CC3)C4=CC=5OCOC5C=C4)N</smiles> is A member of the class of benzamides that is 4-(imidazol-2-yl)benzamide carrying additional 1,3-benzodioxol-5-yl and pyridin-2-yl substituents at positions 4 and 5 respectively on the imidazole ring. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It is also related to or classified as benzamides , imidazoles , pyridines , benzodioxoles .


The molecule <smiles>C(C=1C=CC(=CC1)N(C)C)(=O)[H]</smiles> <smiles>C(C=1C=CC(=CC1)N(C)C)(=O)[H]</smiles> is A member of the class of benzaldehydes that is benzaldehyde carrying a dimethylamino substituent at position 4. Used as an indicator for detection of indoles and hydrazine. It has the role of chromogenic compound . It is also related to or classified as benzaldehydes , substituted aniline , tertiary amino compound .


The molecule <smiles>C1=C(C)C(NC(N1[C@@H]2O[C@H](CO)[C@H](C2)OP(=O)(O)OC3=CNC4=C3C(=C(C=C4)Br)Cl)=O)=O</smiles> <smiles>C1=C(C)C(NC(N1[C@@H]2O[C@H](CO)[C@H](C2)OP(=O)(O)OC3=CNC4=C3C(=C(C=C4)Br)Cl)=O)=O</smiles> is A pyrimidine 2'-deoxyribonucleoside 3'-monophosphate that is the mono-(5-bromo-4-chloro-indol-3-yl) ester of thymidine 3'-phosphate. It has the role of chromogenic compound . Its functional parent is thymidine 3'-monophosphate . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside 3'-monophosphate , chloroindole , bromoindole .


The molecule <smiles>O1[C@@H]([C@H]([C@@H]([C@H]([C@H]1OC=2C=CC(=CC2)[N+]([O-])=O)O)O)O)CO</smiles> <smiles>O1[C@@H]([C@H]([C@@H]([C@H]([C@H]1OC=2C=CC(=CC2)[N+]([O-])=O)O)O)O)CO</smiles> is an alpha-D-glucoside that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has the role of chromogenic compound . Its functional parent is 4-nitrophenol . It is also related to or classified as alpha-D-glucoside  . It is also related to or classified as C-nitro compound , monosaccharide derivative .


The molecule <smiles>O(C=1C=C2OC(=O)C=C(C2=CC1)C)[C@H]3[C@@H]([C@@H](O)[C@H]([C@H](O3)CO)O)O</smiles> <smiles>O(C=1C=C2OC(=O)C=C(C2=CC1)C)[C@H]3[C@@H]([C@@H](O)[C@H]([C@H](O3)CO)O)O</smiles> is A beta-D-galactoside having a 4-methylumbelliferyl substituent at the anomeric position. It has the role of chromogenic compound . Its functional parent is 4-methylumbelliferone .  It is also related to or classified as beta-D-galactoside  . It is also related to or classified as coumarins , monosaccharide derivative .


The molecule <smiles>[C@@]12(C(C[C@H](O)C[C@@]1(C)O2)(C)C)/C=C/C(=C/C([H])=O)/C</smiles> <smiles>[C@@]12(C(C[C@H](O)C[C@@]1(C)O2)(C)C)/C=C/C(=C/C([H])=O)/C</smiles> is an apo carotenoid sesquiterpenoid that is xanthoxin in which the double bonds at positions 2 and 4 have E (trans) configuration. It has the role of plant growth retardant . It has the role of plant metabolite . It is also related to or classified as epoxide  .  It is also related to or classified as enal  . It is also related to or classified as apo carotenoid sesquiterpenoid .


The molecule <smiles>O(C=1C=C2OC(=O)C=C(C2=CC1)C)[C@@H]3[C@@H]([C@@H](O)[C@H]([C@H](O3)CO)O)O</smiles> <smiles>O(C=1C=C2OC(=O)C=C(C2=CC1)C)[C@@H]3[C@@H]([C@@H](O)[C@H]([C@H](O3)CO)O)O</smiles> is an alpha-D-galactoside having a 4-methylumbelliferyl substituent at the anomeric position. It has the role of chromogenic compound . Its functional parent is 4-methylumbelliferone .  It is also related to or classified as alpha-D-galactoside  . It is also related to or classified as coumarins , monosaccharide derivative .


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)C(O)=O)O)O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)C(O)=O)O)O</smiles> is A glycosylglucopyranuronic acid consisting of alpha-D-xylosyl and D-glucuronic acid residues joined by a (1->3)-linkage. A repeating structure in glycoproteins. It is also related to or classified as glycosylglucopyranuronic acid , carbohydrate acid .


The molecule <smiles>O(C=1C=C2OC(=O)C=C(C2=CC1)C)[C@H]3[C@@H]([C@@H](O)[C@@H]([C@H](O3)CO)O)O</smiles> <smiles>O(C=1C=C2OC(=O)C=C(C2=CC1)C)[C@H]3[C@@H]([C@@H](O)[C@@H]([C@H](O3)CO)O)O</smiles> is A beta-D-glucoside having a 4-methylumbelliferyl substituent at the anomeric position. It has the role of chromogenic compound . Its functional parent is 4-methylumbelliferone . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as coumarins , monosaccharide derivative .


The molecule <smiles>C=1C2=C(C=CC1)NC(C(C2=O)C)C([H])=O</smiles> <smiles>C=1C2=C(C=CC1)NC(C(C2=O)C)C([H])=O</smiles> is an amino aldehyde that is 1,2,3,4-tetrahydroquinoline which is substituted at positions 2, 3, and 4 by formyl, methyl, and oxo groups, respectively. It is also related to or classified as amino aldehyde , quinolines , cyclic ketone , aromatic ketone .


The molecule <smiles>[C@]1(/C=C/C(=C/C([H])=O)/C)(O)C(C)=CC(CC1(C)C)=O</smiles> <smiles>[C@]1(/C=C/C(=C/C([H])=O)/C)(O)C(C)=CC(CC1(C)C)=O</smiles> is an enal that is (+)-abscisic aldehyde in which the double bonds at position 2 and 4 have trans-configuration.   It is also related to or classified as enal  . It is also related to or classified as enone  . It is also related to or classified as apo carotenoid sesquiterpenoid , cyclohexenones .


The molecule <smiles>N1C(C(C=2C=CC=CC12)=CC=3NC(=C(C3C)CCC(=O)O)C)=O</smiles> <smiles>N1C(C(C=2C=CC=CC12)=CC=3NC(=C(C3C)CCC(=O)O)C)=O</smiles> is an oxindole that is 3-methyleneoxindole in which one of the hydrogens of the methylene group is substituted by a 2-(2-carboxyethyl)-3,5-dimethylpyrrol-3-yl group. It is an ATP-competitive inhibitor of the tyrosine kinase activity of fibroblast growth factor receptor 1. It has the role of antineoplastic agent . It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It has the role of vascular endothelial growth factor receptor antagonist . Its functional parent is 3-methyleneoxindole . It is also related to or classified as monocarboxylic acid , pyrroles , oxindoles .


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@@H](CO1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O)O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)C(O)=O)O)O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@@H](CO1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O)O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)C(O)=O)O)O</smiles> is A trisaccharide consisting of D-glucuronic acid, alpha-D-xylosyl and D-glucuronic acid residues joined in sequence by (1->3)-linkages. A repeating unit in glycoprotein DAG1. It is also related to or classified as trisaccharide , carbohydrate acid .


The molecule <smiles>[C@H]1([C@H]([C@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@@H](O[C@@H]2C(O)=O)OC=3C=CC(=CC3)[N+]([O-])=O)O)O1)NS(O)(=O)=O)O[C@@H]4O[C@H](C(O)=O)[C@H]([C@H](O)[C@H]4O)O[C@@H]5[C@@H]([C@@H](O)[C@@H]([C@H](O5)CO)O[C@@H]6O[C@H](C(O)=O)[C@H]([C@H](O)[C@H]6O)O[C@@H]7[C@@H]([C@@H](O)[C@@H]([C@H](O7)CO)O[C@@H]8O[C@H](C(O)=O)[C@H]([C@H](O)[C@H]8O)O[C@@H]9[C@@H]([C@@H](O)[C@@H]([C@H](O9)CO)O[C@@H]%10O[C@H](C(O)=O)[C@H]([C@H](O)[C@H]%10O)O)NS(O)(=O)=O)NS(O)(=O)=O)NS(O)(=O)=O)COS(O)(=O)=O</smiles> <smiles>[C@H]1([C@H]([C@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@@H](O[C@@H]2C(O)=O)OC=3C=CC(=CC3)[N+]([O-])=O)O)O1)NS(O)(=O)=O)O[C@@H]4O[C@H](C(O)=O)[C@H]([C@H](O)[C@H]4O)O[C@@H]5[C@@H]([C@@H](O)[C@@H]([C@H](O5)CO)O[C@@H]6O[C@H](C(O)=O)[C@H]([C@H](O)[C@H]6O)O[C@@H]7[C@@H]([C@@H](O)[C@@H]([C@H](O7)CO)O[C@@H]8O[C@H](C(O)=O)[C@H]([C@H](O)[C@H]8O)O[C@@H]9[C@@H]([C@@H](O)[C@@H]([C@H](O9)CO)O[C@@H]%10O[C@H](C(O)=O)[C@H]([C@H](O)[C@H]%10O)O)NS(O)(=O)=O)NS(O)(=O)=O)NS(O)(=O)=O)COS(O)(=O)=O</smiles> is an amino nonasaccharide consisting of beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS(6S)-(1->4)-beta-D-GlcA in which the hydrogen attached to the anomeric oxygen is replaced by a 4-nitrophenyl group. It is also related to or classified as glycoside  . It is also related to or classified as C-nitro compound , oligosaccharide sulfate , carbohydrate acid derivative , amino nonasaccharide .


The molecule <smiles>O(CC(COP(OCC[N+](C)(C)C)(=O)[O-])O)CCCCCCCCCCCCCCCCCC</smiles> <smiles>O(CC(COP(OCC[N+](C)(C)C)(=O)[O-])O)CCCCCCCCCCCCCCCCCC</smiles> is A 1-alkylglycero-3-phosphocholine in which the alkyl group is specified as octadecyl. It has the role of human metabolite . It is also related to or classified as 1-alkylglycero-3-phosphocholine  .


The molecule <smiles>C1=2OC(=O)C=C(C1=CC=C(C2)OC(=O)CCC)C</smiles> <smiles>C1=2OC(=O)C=C(C1=CC=C(C2)OC(=O)CCC)C</smiles> is A member of the class of coumarins that is 4-methylumbelliferone in which the hydroxyl hydrogen is replaced by a butyryl group. It has the role of chromogenic compound . Its functional parent is 4-methylumbelliferone .  It is also related to or classified as butyrate ester  . It is also related to or classified as coumarins .


The molecule <smiles>[C@]12([C@](C[C@H](CC1(C)C)O)(C)O2)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C3=C(CCCC3(C)C)C)\C)\C)/C)/C</smiles> <smiles>[C@]12([C@](C[C@H](CC1(C)C)O)(C)O2)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C3=C(CCCC3(C)C)C)\C)\C)/C)/C</smiles> is an epoxycarotenol that beta-cryptoxanthin in which the 5,6-double bond has been epoxidised. It has the role of plant metabolite . Its functional parent is beta-cryptoxanthin . It is also related to or classified as epoxycarotenol .


The molecule <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(OC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)=O)C)[Mg-2]735)[C@H](C(C8C6C)=O)C(=O)OC)[C@@H]([C@H]4C)CC)C(=C2C)C(=O)C</smiles> <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(OC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)=O)C)[Mg-2]735)[C@H](C(C8C6C)=O)C(=O)OC)[C@@H]([C@H]4C)CC)C(=C2C)C(=O)C</smiles> is A chlorophyll that is the ester obtained by formal condensation between the carboxy group of bacteriochlorophyllide a and the hydroxy group of geranylgeraniol. Its functional parent is (E,E,E)-geranylgeraniol . Its functional parent is bacteriochlorophyllide a . It is also related to or classified as chlorophyll  . It is also related to or classified as carboxylic ester  .


The molecule <smiles>[C@H]1([C@H]([C@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@@H](O[C@H]2C(O)=O)O[C@@H]3[C@H](O[C@H](O)[C@@H]([C@H]3O)NS(O)(=O)=O)COS(O)(=O)=O)O)O1)NS(O)(=O)=O)O[C@@H]4OC(C(O)=O)=C[C@H](O)[C@H]4OS(O)(=O)=O)COS(O)(=O)=O</smiles> <smiles>[C@H]1([C@H]([C@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@@H](O[C@H]2C(O)=O)O[C@@H]3[C@H](O[C@H](O)[C@@H]([C@H]3O)NS(O)(=O)=O)COS(O)(=O)=O)O)O1)NS(O)(=O)=O)O[C@@H]4OC(C(O)=O)=C[C@H](O)[C@H]4OS(O)(=O)=O)COS(O)(=O)=O</smiles> is an amino tetrasaccharide comprising the sequence alpha-L-DeltaHexA(2S)-(1->4)-alpha-D-GlcNS(6S)-(1->4)-alpha-L-IdoA-(1->4)-alpha-D-GlcNS(6S). It is also related to or classified as heparin tetrasaccharide , oligosaccharide sulfate , amino tetrasaccharide .


The molecule <smiles>[C@H]1([C@H]([C@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@@H](O[C@@H]2C(O)=O)OC=3C=CC(=CC3)[N+]([O-])=O)O)O1)NS(O)(=O)=O)O[C@@H]4O[C@H](C(O)=O)[C@H]([C@H](O)[C@H]4O)O[C@@H]5[C@@H]([C@@H](O)[C@@H]([C@H](O5)CO)O)NS(O)(=O)=O)CO</smiles> <smiles>[C@H]1([C@H]([C@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@@H](O[C@@H]2C(O)=O)OC=3C=CC(=CC3)[N+]([O-])=O)O)O1)NS(O)(=O)=O)O[C@@H]4O[C@H](C(O)=O)[C@H]([C@H](O)[C@H]4O)O[C@@H]5[C@@H]([C@@H](O)[C@@H]([C@H](O5)CO)O)NS(O)(=O)=O)CO</smiles> is an amino tetrasaccharide consisting of alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA in which the hydrogen attached to the anomeric oxygen is replaced by a 4-nitrophenyl group. It is also related to or classified as glycoside  . It is also related to or classified as C-nitro compound , amino tetrasaccharide , carbohydrate acid derivative .


The molecule <smiles>C12=CC=CC=C1NC3=C2CC(NC3)C(O)=O</smiles> <smiles>C12=CC=CC=C1NC3=C2CC(NC3)C(O)=O</smiles> is A member of the class of beta-carbolines that is 1,2,3,4-tetrahydro-beta-carboline substituted at position 3 by a carboxy group. It has the role of plant metabolite . It has the role of human xenobiotic metabolite . It has the role of human urinary metabolite . It has the role of rat metabolite . It is also related to or classified as alpha-amino acid  . It is also related to or classified as aromatic amino acid , beta-carboline alkaloid .


The molecule <smiles>C(CCCCS(C)=O)CCCN=C=S</smiles> <smiles>C(CCCCS(C)=O)CCCN=C=S</smiles> is A member of the class of isothiocyanates that is octyl isothiocyanate in which one of the methyl hydrogens at position 8 has been replaced by a methylsulfinyl group. It has the role of allelochemical . It has the role of plant metabolite . It is also related to or classified as sulfoxide  . It is also related to or classified as isothiocyanate  .


The molecule <smiles>[C@H]1([C@H]([C@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@@H](O[C@@H]2C(O)=O)OC=3C=CC(=CC3)[N+]([O-])=O)O)O1)NC(C)=O)O[C@@H]4O[C@H](C(O)=O)[C@H]([C@H](O)[C@H]4O)O[C@@H]5[C@@H]([C@@H](O)[C@@H]([C@H](O5)CO)O)NC(C)=O)CO</smiles> <smiles>[C@H]1([C@H]([C@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@@H](O[C@@H]2C(O)=O)OC=3C=CC(=CC3)[N+]([O-])=O)O)O1)NC(C)=O)O[C@@H]4O[C@H](C(O)=O)[C@H]([C@H](O)[C@H]4O)O[C@@H]5[C@@H]([C@@H](O)[C@@H]([C@H](O5)CO)O)NC(C)=O)CO</smiles> is an amino tetrasaccharide consisting of alpha-D-GlcNAc-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNAc-(1->4)-beta-D-GlcA in which the hydrogen attached to the anomeric oxygen is replaced by a 4-nitrophenyl group. It is also related to or classified as glycoside  . It is also related to or classified as C-nitro compound , amino tetrasaccharide , carbohydrate acid derivative .


The molecule <smiles>C(CCCCS(C)=O)CCN</smiles> <smiles>C(CCCCS(C)=O)CCN</smiles> is A primary amino compound that is heptylamine in which one of the methyl hydrogens at position 7 has been replaced by a methylsulfinyl group. It has the role of plant metabolite . It is also related to or classified as sulfoxide  . It is also related to or classified as primary amino compound .


The molecule <smiles>C(CCCCS(C)=O)CCC#N</smiles> <smiles>C(CCCCS(C)=O)CCC#N</smiles> is A member of the class of aliphatic nitriles that is octanenitrile in which one of the methyl hydrogens at position 8 has been replaced by a methylsulfinyl group. It has the role of plant metabolite . It is also related to or classified as sulfoxide  . It is also related to or classified as aliphatic nitrile  .


The molecule <smiles>CS(CCCCCCCCC(N)=O)=O</smiles> <smiles>CS(CCCCCCCCC(N)=O)=O</smiles> is A monocarboxylic acid amide that is nonanamide acid in which one of the methyl hydrogens at position 9 has been replaced by a methylsulfinyl group. It has the role of plant metabolite . Its functional parent is nonanoic acid . It is also related to or classified as sulfoxide  . It is also related to or classified as monocarboxylic acid amide  .


The molecule <smiles>C(CCCCS(C)=O)CCCC#N</smiles> <smiles>C(CCCCS(C)=O)CCCC#N</smiles> is A member of the class of aliphatic nitriles that is nonanenitrile in which one of the methyl hydrogens at position 9 has been replaced by a methylsulfinyl group. It has the role of plant metabolite . It is also related to or classified as sulfoxide  . It is also related to or classified as aliphatic nitrile  .


The molecule <smiles>C(CCCCS(C)=O)CCCN</smiles> <smiles>C(CCCCS(C)=O)CCCN</smiles> is A primary amino compound that is octylamine in which one of the methyl hydrogens at position 8 has been replaced by a methylsulfinyl group. It has the role of plant metabolite . It is also related to or classified as sulfoxide  . It is also related to or classified as primary amino compound .


The molecule <smiles>C(CCCCCCCCCC)CCCC[C@@H](O)[C@@H](NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> <smiles>C(CCCCCCCCCC)CCCC[C@@H](O)[C@@H](NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> is A N-acylsphinganine-1-phosphocholine in which the acyl group specified is (15Z)-tetracosenoyl. Its functional parent is (15Z)-tetracosenoic acid . It is also related to or classified as N-acylsphinganine-1-phosphocholine  . It is also related to or classified as sphingomyelin 42:1  .


The molecule <smiles>C(CCCCSC)CCCN</smiles> <smiles>C(CCCCSC)CCCN</smiles> is A primary amino compound that is octylamine in which one of the methyl hydrogens at position 8 has been replaced by a methylthio group. It has the role of plant metabolite . It is also related to or classified as aliphatic sulfide , primary amino compound .


The molecule <smiles>C1=CC2=C(C(=C1)O)C(=CN2)C(=O)[H]</smiles> <smiles>C1=CC2=C(C(=C1)O)C(=CN2)C(=O)[H]</smiles> is A heteroarenecarbaldehyde that is 4-hydroxyindole in which the hydrogen at position 3 has been replaced by a formyl group. It has the role of plant metabolite . It is also related to or classified as heteroarenecarbaldehyde , hydroxyindoles .


The molecule <smiles>O([C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)COC(CC(=O)O)=O)C=2C=CC3=C(C2)C(=CN3)C(=O)O</smiles> <smiles>O([C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)COC(CC(=O)O)=O)C=2C=CC3=C(C2)C(=CN3)C(=O)O</smiles> is an indolyl carbohydrate that is indole-3-carboxylic acid in which the hydrogen at position 5 is replaced by a 6-O-malonyl-beta-D-glucosyloxy group. It has the role of plant metabolite . Its functional parent is indole-3-carboxylic acid . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as indolyl carbohydrate , dicarboxylic acid , indolyl carboxylic acid .


The molecule <smiles>C(CCCCCC=CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)CCCCCCCCC</smiles> <smiles>C(CCCCCC=CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)CCCCCCCCC</smiles> is an O-acylcarnitine in which the acyl group is specified as 2-octadecenoyl. It is also related to or classified as O-acylcarnitine .


The molecule <smiles>C(=O)(O)C[C@@H]1[C@H](C(CC1)=O)CCCCCOS(O)(=O)=O</smiles> <smiles>C(=O)(O)C[C@@H]1[C@H](C(CC1)=O)CCCCCOS(O)(=O)=O</smiles> is A dihydrojasmonic acid that is 9,10-dihydrojasmonic acid in which one of the methyl hydrogens at position 12 has been replaced by a sulfooxy group. It has the role of plant metabolite . It is also related to or classified as dihydrojasmonic acid , alkyl sulfate .


The molecule <smiles>CON1C=C(CN)C2=CC=CC=C21</smiles> <smiles>CON1C=C(CN)C2=CC=CC=C21</smiles> is an aminoalkylindole that is 3-(aminomethyl)indole in which the hydrogen at position 1 has been replaced by a methoxy group. It has the role of plant metabolite . It is also related to or classified as aminoalkylindole .


The molecule <smiles>C1(O)=C(C=C(C(=C1)NC=2N=CN=C3C2C=CC(=C3)OCC4=CC=CC=C4)F)C.Cl</smiles> <smiles>C1(O)=C(C=C(C(=C1)NC=2N=CN=C3C2C=CC(=C3)OCC4=CC=CC=C4)F)C.Cl</smiles> is A hydrochloride obtained by combining ZM 323881 with one molar equivalent of hydrochloric acid. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It has the role of vascular endothelial growth factor receptor antagonist . It is also related to or classified as hydrochloride .


The molecule <smiles>C=1C=CC(O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)=C(C1C(O)=O)O</smiles> <smiles>C=1C=CC(O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)=C(C1C(O)=O)O</smiles> is A monohydroxybenzoic acid that is 2-hydroxybenzoic acid in which the hydrogen at position 3 is replaced by a beta-D-xylosyloxy group. It has the role of plant metabolite . Its functional parent is 2,3-dihydroxybenzoic acid .  It is also related to or classified as beta-D-xyloside  . It is also related to or classified as monohydroxybenzoic acid .


The molecule <smiles>C(/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(/C=C/[C@@]12[C@](C[C@@H](O)CC1(C)C)(C)O2)\C)/C)/C)([C@@]3(C[C@H](CC3(C)C)O)C)=O</smiles> <smiles>C(/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(/C=C/[C@@]12[C@](C[C@@H](O)CC1(C)C)(C)O2)\C)/C)/C)([C@@]3(C[C@H](CC3(C)C)O)C)=O</smiles> is A epoxycarotenol that is capsanthin in which the 5,6-double bond has been epoxidised. It has the role of plant metabolite . Its functional parent is capsanthin . It is also related to or classified as epoxycarotenol , carotenone .


The molecule <smiles>C=1C=[NH+]C=CC1CCSC=2C=CC(=CC2)OC</smiles> <smiles>C=1C=[NH+]C=CC1CCSC=2C=CC(=CC2)OC</smiles> is A pyridinium ion obtained by protonation of the pyridine nitrogen of GS4012 free base. It is a conjugate acid of GS4012 free base . It is also related to or classified as pyridinium ion .


The molecule <smiles>CS(CCCCCCCCC(O)=O)=O</smiles> <smiles>CS(CCCCCCCCC(O)=O)=O</smiles> is A monocarboxylic acid that is nonanoic acid in which one of the methyl hydrogens at position 9 has been replaced by a methylsulfinyl group. It has the role of plant metabolite . Its functional parent is nonanoic acid . It is also related to or classified as sulfoxide  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>C1(O)=C(C=C(C(=C1)NC=2N=CN=C3C2C=CC(=C3)OCC4=CC=CC=C4)F)C</smiles> <smiles>C1(O)=C(C=C(C(=C1)NC=2N=CN=C3C2C=CC(=C3)OCC4=CC=CC=C4)F)C</smiles> is A member of the class of quinazolines carrying 2-fluoro-4-methyl-5-hydroxyanilino and benzyloxy substituents at positions 4 and 7 respectively. It has the role of vascular endothelial growth factor receptor antagonist .        It is also related to or classified as monofluorobenzenes  . It is also related to or classified as halophenol  . It is also related to or classified as fluorophenol , organic cation , aromatic ether , quinazolines , substituted aniline , secondary amino compound , benzyl ether .


The molecule <smiles>C(=O)(O)C[C@@H]1[C@H](C(CC1)=O)CCCC(OS(O)(=O)=O)C</smiles> <smiles>C(=O)(O)C[C@@H]1[C@H](C(CC1)=O)CCCC(OS(O)(=O)=O)C</smiles> is A dihydrojasmonic acid that is 9,10-dihydrojasmonic acid in which one of the methylene hydrogens at position 11 has been replaced by a sulfooxy group. It has the role of plant metabolite . It is also related to or classified as dihydrojasmonic acid , alkyl sulfate .


The molecule <smiles>C=1C(=C(C(=CC1C(C(CO)O)O)OC)OC(CO)C(O)C=2C=C(C(=CC2)O)OC)OC</smiles> <smiles>C=1C(=C(C(=CC1C(C(CO)O)O)OC)OC(CO)C(O)C=2C=C(C(=CC2)O)OC)OC</smiles> is A guaiacyl lignin that is guaiacylglycerol in which the hydrogen on the 2-hydroxy function has been replaced by a 4-(1,2,3-trihydroxypropan-1-yl)-2,6-dimethoxyphenyl group. It has the role of plant metabolite . Its functional parent is guaiacylglycerol . It is also related to or classified as primary alcohol  . It is also related to or classified as phenols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as dimethoxybenzene , guaiacyl lignin .


The molecule <smiles>N1=C2C(C=CC=C2)=C(C=C1)C3=CNN=C3C=4N=CC=CC4</smiles> <smiles>N1=C2C(C=CC=C2)=C(C=C1)C3=CNN=C3C=4N=CC=CC4</smiles> is A member of the class of pyrazoles carrying pyridin-2-yl and quinolin-4-yl substituents at positions 3 and 4 respectively. It has the role of TGFbeta receptor antagonist . It is also related to or classified as pyrazoles , pyridines , quinolines .


The molecule <smiles>C=1C=NC=CC1CCSC=2C=CC(=CC2)OC</smiles> <smiles>C=1C=NC=CC1CCSC=2C=CC(=CC2)OC</smiles> is A member of the class of pyridines that is 2-(pyridin-4-yl)ethane-1-thiol in which the thiol hydrogen is replaced by a 4-methoxyphenyl group. It has the role of VEGF activator . It is also related to or classified as monomethoxybenzene , pyridines , aryl sulfide .


The molecule <smiles>C1OC(C2COC(C12)C3=CC(=C(C(=C3)OC)O)OC)C4=CC=C(C(=C4)OC)OC(C(C=5C=C(C(=CC5)O)OC)O)CO</smiles> <smiles>C1OC(C2COC(C12)C3=CC(=C(C(=C3)OC)O)OC)C4=CC=C(C(=C4)OC)OC(C(C=5C=C(C(=CC5)O)OC)O)CO</smiles> is A guaiacyl lignin that is medioresinol in which one of the phenolic hydrogens is replaced by a guaiacylglycerol group. It is found in Arabidopsis thaliana. It has the role of plant metabolite . Its functional parent is guaiacylglycerol . It is also related to or classified as primary alcohol  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as polyphenol , furofuran , dimethoxybenzene , guaiacyl lignin .


The molecule <smiles>N(C(=O)O[C@@H](C)C1=CC=CC=C1Cl)C2=C(C=3C=CC(CSCCC(=O)O)=CC3)ON=C2C</smiles> <smiles>N(C(=O)O[C@@H](C)C1=CC=CC=C1Cl)C2=C(C=3C=CC(CSCCC(=O)O)=CC3)ON=C2C</smiles> is A 3-[({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid that is the (S)-enantiomer of KI16425. It is also related to or classified as 3-[({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid  .


The molecule <smiles>C=1C=NC=CC1CCSC=2C=CC(=CC2)OC.Cl</smiles> <smiles>C=1C=NC=CC1CCSC=2C=CC(=CC2)OC.Cl</smiles> is A hydrochloride obtained by combining the free base of GS4012 with one molar equivalent of hydrochloric acid. It has the role of VEGF activator . It is also related to or classified as hydrochloride , pyridinium salt .


The molecule <smiles>C=1C=2C=C(C(=CC2OC(C1)=O)OC(CO)C(O)C=3C=C(C(=CC3)O)OC)OC</smiles> <smiles>C=1C=2C=C(C(=CC2OC(C1)=O)OC(CO)C(O)C=3C=C(C(=CC3)O)OC)OC</smiles> is A guaiacyl lignin that is scopoletin in which the phenolic hydrogen is replaced by a guaiacylglycerol group. It is found in Arabidopsis thaliana. It has the role of plant metabolite . Its functional parent is scopoletin . Its functional parent is guaiacylglycerol . It is also related to or classified as primary alcohol  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as coumarins , guaiacyl lignin .


The molecule <smiles>C1(O)=C(C=C(C(=C1)[NH2+]C=2N=CN=C3C2C=CC(=C3)OCC4=CC=CC=C4)F)C</smiles> <smiles>C1(O)=C(C=C(C(=C1)[NH2+]C=2N=CN=C3C2C=CC(=C3)OCC4=CC=CC=C4)F)C</smiles> is an organic cation obtained by protonation of the secondary amino function of ZM 323881. It is a conjugate acid of ZM 323881 . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C=1C(=C(C=CC1/C=C/C(O)=O)OC(CO)C(OS(O)(=O)=O)C=2C=C(C(=CC2)O)OC)OC</smiles> <smiles>C=1C(=C(C=CC1/C=C/C(O)=O)OC(CO)C(OS(O)(=O)=O)C=2C=C(C(=CC2)O)OC)OC</smiles> is A guaiacyl lignin that is ferulic acid in which the phenolic hydrogen is replaced by a sulfoguaiacylglycerol group. It is found in Arabidopsis thaliana. It has the role of plant metabolite . Its functional parent is trans-ferulic acid . Its functional parent is guaiacylglycerol . It is also related to or classified as guaiacols  . It is also related to or classified as primary alcohol  . It is also related to or classified as alkyl sulfate , methoxycinnamic acid , guaiacyl lignin .


The molecule <smiles>N(C(=O)O[C@H](C)C1=CC=CC=C1Cl)C2=C(C=3C=CC(CSCCC(=O)O)=CC3)ON=C2C</smiles> <smiles>N(C(=O)O[C@H](C)C1=CC=CC=C1Cl)C2=C(C=3C=CC(CSCCC(=O)O)=CC3)ON=C2C</smiles> is A 3-[({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid that is the (R)-enantiomer of KI16425. It is also related to or classified as 3-[({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid  .


The molecule <smiles>N(C(=O)OC(C)C1=CC=CC=C1Cl)C2=C(C=3C=CC(CSCCC(=O)O)=CC3)ON=C2C</smiles> <smiles>N(C(=O)OC(C)C1=CC=CC=C1Cl)C2=C(C=3C=CC(CSCCC(=O)O)=CC3)ON=C2C</smiles> is A member of the class of isoxazoles that is the carbamate ester obtained by formal condensation of the carboxy group of 1-(2-chlorophenyl)ethyl hydrogen carbonate with the amino group of 3-({[4-(4-amino-3-methyl-1,2-oxazol-5-yl)phenyl]methyl}sulfanyl)propanoic acid. It is also related to or classified as organic sulfide  .   It is also related to or classified as isoxazoles  . It is also related to or classified as carbamate ester , monocarboxylic acid , monochlorobenzenes .


The molecule <smiles>NC=1N=CN=C2C1N=CN2[C@@H]3O[C@H](CO)CC3</smiles> <smiles>NC=1N=CN=C2C1N=CN2[C@@H]3O[C@H](CO)CC3</smiles> is A purine 2',3'-dideoxyribonucleoside in which the nucleobase component is specified as adenine. It has the role of EC 3.5.4.4 (adenosine deaminase) inhibitor . It has the role of EC 4.6.1.1 (adenylate cyclase) inhibitor . It is also related to or classified as adenosines , purine 2',3'-dideoxyribonucleoside .


The molecule <smiles>COc1cccc(OC)c1O</smiles> <smiles>COc1cccc(OC)c1O</smiles> is A member of the class of phenols that is phenol substituted by methoxy groups at positions 2 and 6. It has the role of plant metabolite . It is also related to or classified as phenols  . It is also related to or classified as dimethoxybenzene .


The molecule <smiles>C=1C=2C=C3C(=CC2OC(C1)=O)OC(C(O3)C4=CC(=C(C(=C4)OC)O)OC)CO</smiles> <smiles>C=1C=2C=C3C(=CC2OC(C1)=O)OC(C(O3)C4=CC(=C(C(=C4)OC)O)OC)CO</smiles> is A pyranobenzodioxin obtained by formal cyclocodensation between syringylglycerol and esculetin. It is found in Arabidopsis thaliana. It has the role of plant metabolite . Its functional parent is esculetin . Its functional parent is 2,6-dimethoxyphenol .  It is also related to or classified as primary alcohol  .  It is also related to or classified as lignan  . It is also related to or classified as phenols  . It is also related to or classified as pyranobenzodioxin , coumarins , dimethoxybenzene .


The molecule <smiles>C[C@@]1(O)C[C@H](O)[C@]23CCCN4CCC[C@]24C(=O)C[C@@H]3[C@H]1O</smiles> <smiles>C[C@@]1(O)C[C@H](O)[C@]23CCCN4CCC[C@]24C(=O)C[C@@H]3[C@H]1O</smiles> is Serratanidine. It is also related to or classified as alkaloid  . It is also related to or classified as organic heterotetracyclic compound .


The molecule <smiles>C=1C=2C=C3C(=CC2OC(C1)=O)OC(C(O3)C4=CC(=C(C=C4)O)OC)CO</smiles> <smiles>C=1C=2C=C3C(=CC2OC(C1)=O)OC(C(O3)C4=CC(=C(C=C4)O)OC)CO</smiles> is A guaiacyl lignin obtained by formal cyclocodensation between guaiacylglycerol and esculetin. It is found in Arabidopsis thaliana. It has the role of plant metabolite . Its functional parent is esculetin . Its functional parent is guaiacylglycerol . It is also related to or classified as guaiacols  .  It is also related to or classified as primary alcohol  . It is also related to or classified as pyranobenzodioxin , coumarins , guaiacyl lignin .


The molecule <smiles>C(\[C@H](CC(C)C)NC([C@H](CC(C)C)NC([C@H](CC=1C2=CC=CC=C2NC1)NC(=O)CN3CCOCC3)=O)=O)=C/S(C)(=O)=O</smiles> <smiles>C(\[C@H](CC(C)C)NC([C@H](CC(C)C)NC([C@H](CC=1C2=CC=CC=C2NC1)NC(=O)CN3CCOCC3)=O)=O)=C/S(C)(=O)=O</smiles> is A dipeptide that is L-tryptophyl-L-leucinamide in which the N-terminal amino group has been converted to the corresponding (morpholin-4-yl)acetamide and in which one of the hydrogens attached to the nitrogen of the C-terminal amide has been replaced by a (1E)-5-methyl-1-(methylsulfonyl)hex-1-en-3-yl group. It is a selective proteasome inhibitor. It has the role of antimalarial . It has the role of proteasome inhibitor . Its functional parent is Trp-Leu .  It is also related to or classified as sulfone  .  It is also related to or classified as dipeptide  . It is also related to or classified as indoles , morpholines .


The molecule <smiles>C[C@]1(O)C[C@H]2CC(=O)[C@]34CCCN3CCC[C@]24[C@@H](O)C1</smiles> <smiles>C[C@]1(O)C[C@H]2CC(=O)[C@]34CCCN3CCC[C@]24[C@@H](O)C1</smiles> is Serratine. It is also related to or classified as alkaloid  . It is also related to or classified as organic heterotetracyclic compound .


The molecule <smiles>C=12OC(C(C1C=C(C=C2OC)/C=C/C(O)=O)CO)C3=CC(=C(C=C3)OS(O)(=O)=O)OC</smiles> <smiles>C=12OC(C(C1C=C(C=C2OC)/C=C/C(O)=O)CO)C3=CC(=C(C=C3)OS(O)(=O)=O)OC</smiles> is A guaiacyl lignin that is glycosmisic acid in which the phenolic hydrogen is replaced by a sulfo group. It has the role of plant metabolite . Its functional parent is glycosmisic acid . It is also related to or classified as primary alcohol  . It is also related to or classified as monomethoxybenzene , aryl sulfate , 1-benzofurans , guaiacyl lignin , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>C=1C(=C(C=CC1/C=C/C(O)=O)OC(COS(O)(=O)=O)C(O)C=2C=C(C(=CC2)O)OC)OC</smiles> <smiles>C=1C(=C(C=CC1/C=C/C(O)=O)OC(COS(O)(=O)=O)C(O)C=2C=C(C(=CC2)O)OC)OC</smiles> is (2E)-3-(4-{[1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(sulfooxy)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoic acid. It has the role of plant metabolite . Its functional parent is trans-ferulic acid . Its functional parent is guaiacylglycerol .   It is also related to or classified as phenols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as monomethoxybenzene , alkyl sulfate , methoxycinnamic acid , guaiacyl lignin .


The molecule <smiles>O(P(=O)(OCC[N+](C)(C)C)[O-])C[C@H](O)COC(CCCCCCCC(O)=O)=O</smiles> <smiles>O(P(=O)(OCC[N+](C)(C)C)[O-])C[C@H](O)COC(CCCCCCCC(O)=O)=O</smiles> is A 1-O-acyl-sn-glycero-3-phosphocholine obtained by formal condensation of one of the carboxy groups of azelaic acid with the 1-hydroxy group of sn-glycero-3-phosphocholine. It has the role of plant metabolite . Its functional parent is nonanedioic acid . It is also related to or classified as 1-O-acyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>C(C=CC(C(O)CCCCC)O)(O)CCCCCCCC(O)=O</smiles> <smiles>C(C=CC(C(O)CCCCC)O)(O)CCCCCCCC(O)=O</smiles> is A TriHOME that is octadec-10-enoic acid in which the three hydroxy substituents are located at positions 9, 12 and 13. It has the role of plant metabolite .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as TriHOME .


The molecule <smiles>C(CCCCCCCC(/C=C/C(C(C/C=C\CC)O)O)O)(O)=O</smiles> <smiles>C(CCCCCCCC(/C=C/C(C(C/C=C\CC)O)O)O)(O)=O</smiles> is A octadecanoid that is (10E,15Z)-octadecadienoic acid carrying three hydroxy substituents at positions 9, 12 and 13. It has the role of antioxidant . It has the role of antifungal agent . It has the role of plant metabolite .    It is also related to or classified as long-chain fatty acid  . It is also related to or classified as hydroxy polyunsaturated fatty acid , octadecanoid , oxylipin .


The molecule <smiles>C(=C(/CCC=C(C)C)\C)\CC/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/C(C(OC)(C)C)O)\C)\C)\C)/C)/C</smiles> <smiles>C(=C(/CCC=C(C)C)\C)\CC/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/C(C(OC)(C)C)O)\C)\C)\C)/C)/C</smiles> is A carotenoid ether that is spheroidene substituted at position 2 by a hydroxy group. Its functional parent is spheroidene . It is also related to or classified as carotenol , carotenoid ether .


The molecule <smiles>N1=CN=C(C=C1C2=CC=CC=C2)I</smiles> <smiles>N1=CN=C(C=C1C2=CC=CC=C2)I</smiles> is A member of the class of pyrimidines carrying iodo and phenyl substituents at positions 4 and 6 respectively. It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of macrophage migration inhibitory factor inhibitor . It is also related to or classified as organoiodine compound  . It is also related to or classified as pyrimidines , biaryl .


The molecule <smiles>O=C(O)C(N)CCCCCCCS(C)=O</smiles> <smiles>O=C(O)C(N)CCCCCCCS(C)=O</smiles> is A sulfur-containing amino acid that is the sulfoxide obtained by formal oxygenation of the sulfur atom of pentahomomethionine. It has the role of plant metabolite . Its functional parent is pentahomomethionine . It is also related to or classified as sulfoxide  . It is also related to or classified as sulfur-containing amino acid , non-proteinogenic alpha-amino acid .


The molecule <smiles>Fc1ccc(cc1)-n1cc(C2CCN(CC2)CCN2CCNC2=O)c2cc(Cl)ccc12</smiles> <smiles>Fc1ccc(cc1)-n1cc(C2CCN(CC2)CCN2CCNC2=O)c2cc(Cl)ccc12</smiles> is A phenylindole that is 1H-indole which is substituted on the nitrogen by a p-chlorophenyl group, at position 5 by chlorine, and at position 3 by a piperidin-4-yl group, which is itself substituted on the nitrogen by a 2-(2-oxoimidazolidin-1-yl)ethyl group. It has the role of alpha-adrenergic antagonist . It has the role of H1-receptor antagonist . It has the role of serotonergic antagonist . It has the role of second generation antipsychotic . It is also related to or classified as organochlorine compound  . It is also related to or classified as organofluorine compound  . It is also related to or classified as phenylindole  . It is also related to or classified as heteroarylpiperidine , imidazolidinone .


The molecule <smiles>C(=O)(C1=C(C=C(C=C1)NC(=O)COS(C2=CC=C(C=C2)C)(=O)=O)O)O</smiles> <smiles>C(=O)(C1=C(C=C(C=C1)NC(=O)COS(C2=CC=C(C=C2)C)(=O)=O)O)O</smiles> is an amidobenzoic acid obtained by formal condensation of the carboxy group of [(4-methylbenzene-1-sulfonyl)oxy]acetic acid with the amino group of 4-amino-2-hydroxybenzoic acid. It has the role of STAT3 inhibitor .   It is also related to or classified as tosylate ester  . It is also related to or classified as monohydroxybenzoic acid , amidobenzoic acid .


The molecule <smiles>C=1C(=C(C=CC1/C=C/C(O)=O)OC(CO)C(O)C=2C=C(C(=CC2)OS(O)(=O)=O)OC)OC</smiles> <smiles>C=1C(=C(C=CC1/C=C/C(O)=O)OC(CO)C(O)C=2C=C(C(=CC2)OS(O)(=O)=O)OC)OC</smiles> is A guaiacyl lignin that is ferulic acid in which the phenolic hydrogen is replaced by a sulfoguaiacylglycerol group. It is found in Arabidopsis thaliana. It has the role of plant metabolite . Its functional parent is trans-ferulic acid . Its functional parent is guaiacylglycerol . It is also related to or classified as primary alcohol  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as monomethoxybenzene , aryl sulfate , methoxycinnamic acid , guaiacyl lignin .


The molecule <smiles>C(=C(/C=C/C(C(OC)(C)C)O)\C)\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C=C\C(C(OC)(C)C)=O)/C)/C)/C)\C)\C</smiles> <smiles>C(=C(/C=C/C(C(OC)(C)C)O)\C)\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C=C\C(C(OC)(C)C)=O)/C)/C)/C)\C)\C</smiles> is A carotenoid ether that is spirilloxanthin substituted at positions 2  and 2' by oxo and hydroxy groups respectively. Its functional parent is spirilloxanthin . It is also related to or classified as carotenol , carotenone , carotenoid ether .


The molecule <smiles>N12C3=C(N=CC1=NOC2=O)C=CC=C3</smiles> <smiles>N12C3=C(N=CC1=NOC2=O)C=CC=C3</smiles> is A member of the class of oxadiazoloquinoxalines that is 1H-[1,2,4]oxadiazolo[4,3-a]quinoxaline substituted at position 1 by an oxo group. It has the role of EC 4.6.1.2 (guanylate cyclase) inhibitor . It is also related to or classified as oxadiazoloquinoxaline .


The molecule <smiles>C=12OC(C(C1C=C(C=C2OC)/C=C/C(O)=O)COS(O)(=O)=O)C3=CC(=C(C=C3)O)OC</smiles> <smiles>C=12OC(C(C1C=C(C=C2OC)/C=C/C(O)=O)COS(O)(=O)=O)C3=CC(=C(C=C3)O)OC</smiles> is A guaiacyl lignin that is glycosmisic acid in which the alcoholic hydrogen is replaced by a sulfo group. It has the role of plant metabolite . Its functional parent is glycosmisic acid . It is also related to or classified as guaiacols  . It is also related to or classified as alkyl sulfate , 1-benzofurans , guaiacyl lignin , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>O=C(O)C(N)CCCCCCCCS(C)=O</smiles> <smiles>O=C(O)C(N)CCCCCCCCS(C)=O</smiles> is A sulfur-containing amino acid that is the sulfoxide obtained by formal oxygenation of the sulfur atom of hexahomomethionine. It has the role of plant metabolite . Its functional parent is hexahomomethionine . It is also related to or classified as sulfoxide  . It is also related to or classified as sulfur-containing amino acid , non-proteinogenic alpha-amino acid .


The molecule <smiles>C(=C(/C=C/C(C(OC)(C)C)(O)O)\C)\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C=C\C(C(OC)(C)C)=O)/C)/C)/C)\C)\C</smiles> <smiles>C(=C(/C=C/C(C(OC)(C)C)(O)O)\C)\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C=C\C(C(OC)(C)C)=O)/C)/C)/C)\C)\C</smiles> is A carotenoid ether that is spirilloxanthin carrying an oxo group at position 2 as well as two hydroxy group, both at position 2'. Its functional parent is spirilloxanthin .    It is also related to or classified as ketone hydrate  . It is also related to or classified as carotenol , carotenone , carotenoid ether .


The molecule <smiles>Cl.[H][C@]1(CC[C@H](NC)c2ccccc12)c1ccc(Cl)c(Cl)c1</smiles> <smiles>Cl.[H][C@]1(CC[C@H](NC)c2ccccc12)c1ccc(Cl)c(Cl)c1</smiles> is A hydrochloride resulting from the reaction of equimolar amounts of sertraline and hydrogen chloride. A selective serotonin-reuptake inhibitor (SSRI), it is administered orally as an antidepressant for the treatment of depression, obsessive-compulsive disorder, panic disorder and post-traumatic stress disorder. It has the role of antidepressant . It has the role of serotonin uptake inhibitor . It is also related to or classified as hydrochloride .


The molecule <smiles>C(C(=O)[O-])(=O)[O-].[NH4+].[NH4+]</smiles> <smiles>C(C(=O)[O-])(=O)[O-].[NH4+].[NH4+]</smiles> is an ammonium salt consisting of ammonium and oxalate ions in a 2:1 ratio. It is also related to or classified as ammonium salt , oxalate salt .


The molecule <smiles>[N+](C)(C)(C)CC(=O)[O-].O</smiles> <smiles>[N+](C)(C)(C)CC(=O)[O-].O</smiles> is A hydrate that is the monohydrate form of glycine betaine. It has the role of fundamental metabolite . It is also related to or classified as hydrate .


The molecule <smiles>C(=C(\C=C\CC(OC)(C)C)/C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/C(C(OC)(C)C)(O)O)\C)\C)\C)/C)/C</smiles> <smiles>C(=C(\C=C\CC(OC)(C)C)/C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/C(C(OC)(C)C)(O)O)\C)\C)\C)/C)/C</smiles> is A carotenoid ether that is spirilloxanthin carrying two hydroxy groups, both at position 2. Its functional parent is spirilloxanthin .   It is also related to or classified as ketone hydrate  . It is also related to or classified as carotenol , carotenoid ether .


The molecule <smiles>C(=C(\C=C\CC(OC)(C)C)/C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/C(C(OC)(C)C)O)\C)\C)\C)/C)/C</smiles> <smiles>C(=C(\C=C\CC(OC)(C)C)/C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/C(C(OC)(C)C)O)\C)\C)\C)/C)/C</smiles> is A carotenoid ether that is spirilloxanthin substituted at position 2 by a hydroxy group. Its functional parent is spirilloxanthin . It is also related to or classified as carotenol , carotenoid ether .


The molecule <smiles>C12=CC=C(C=C1N=CC=C2N3CCN(CC3)CCCN4CCN(CC4)C=5C=CN=C6C5C=CC(=C6)Cl)Cl</smiles> <smiles>C12=CC=C(C=C1N=CC=C2N3CCN(CC3)CCCN4CCN(CC4)C=5C=CN=C6C5C=CC(=C6)Cl)Cl</smiles> is an aminoquinoline that is 1,3-di(piperazin-1-yl)propane in which the nitrogen at position 4 of each of the piperazine moieties is replaced by a 7-chloroquinolin-4-yl group. It has the role of antimalarial . It is also related to or classified as organochlorine compound  . It is also related to or classified as aminoquinoline  . It is also related to or classified as N-arylpiperazine .


The molecule <smiles>N1C(=NC2=C(N=C(N2[C@@H]3O[C@@H]4COP(O[C@H]4[C@H]3O)(=O)[O-])SC=5C=CC(=CC5)Cl)C1=O)N.[Na+]</smiles> <smiles>N1C(=NC2=C(N=C(N2[C@@H]3O[C@@H]4COP(O[C@H]4[C@H]3O)(=O)[O-])SC=5C=CC(=CC5)Cl)C1=O)N.[Na+]</smiles> is an organic sodium salt that is the monosodium salt of 8-(4-chlorophenylthio)-cGMP. It has the role of protein kinase agonist . It is also related to or classified as organic sodium salt .


The molecule <smiles>C(=C(/CCC=C(C)C)\C)\CC/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/C(C(OC)(C)C)(O)O)\C)\C)\C)/C)/C</smiles> <smiles>C(=C(/CCC=C(C)C)\C)\CC/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/C(C(OC)(C)C)(O)O)\C)\C)\C)/C)/C</smiles> is A carotenoid ether that is spheroidene carrying two hydroxy groups, both at position 2. Its functional parent is spheroidene .   It is also related to or classified as ketone hydrate  . It is also related to or classified as carotenol , carotenoid ether .


The molecule <smiles>Cl[Cu]Cl.O.O.O.O.O</smiles> <smiles>Cl[Cu]Cl.O.O.O.O.O</smiles> is A hydrate that is the pentahydrate form of copper(II) chloride. It has the role of EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor . It is also related to or classified as hydrate , halide mineral .


The molecule <smiles>C([C@H](CS)N)(=O)O.Cl.O</smiles> <smiles>C([C@H](CS)N)(=O)O.Cl.O</smiles> is A hydrate that is the monohydrate form of L-cysteine hydrochloride. It has the role of flour treatment agent . It has the role of EC 4.3.1.3 (histidine ammonia-lyase) inhibitor . It has the role of human metabolite . It is also related to or classified as hydrate .


The molecule <smiles>O.O.O.O.O.O.O.[Co+2].S([O-])([O-])(=O)=O</smiles> <smiles>O.O.O.O.O.O.O.[Co+2].S([O-])([O-])(=O)=O</smiles> is A hydrate that is the heptahydrate form of cobalt(2+) sulfate. It has the role of genotoxin . It has the role of carcinogenic agent . It is also related to or classified as hydrate .


The molecule <smiles>C([C@H](CS)N)(=O)O.Cl</smiles> <smiles>C([C@H](CS)N)(=O)O.Cl</smiles> is A hydrochloride obtained by combining L-cysteine with one molar equivalent of hydrogen chloride. It has the role of flour treatment agent . It has the role of EC 4.3.1.3 (histidine ammonia-lyase) inhibitor . It has the role of human metabolite . It is also related to or classified as hydrochloride .


The molecule <smiles>[NH4+].[NH4+].NC(N)=O.[O-]S([O-])(=O)=O</smiles> <smiles>[NH4+].[NH4+].NC(N)=O.[O-]S([O-])(=O)=O</smiles> is A mixture obtained by combining ammonium sulfate and urea. It has the role of fertilizer . It is also related to or classified as mixture .


The molecule <smiles>O=[Mo](=O)([O-])[O-].[NH4+].[NH4+]</smiles> <smiles>O=[Mo](=O)([O-])[O-].[NH4+].[NH4+]</smiles> is an ammonium salt composed of ammonium and molybdate ions in a 2:1 ratio. It has the role of poison . It is also related to or classified as ammonium salt .


The molecule <smiles>[O-]C(CC[C@@H](C([O-])=O)N)=O.[Na+].[Na+]</smiles> <smiles>[O-]C(CC[C@@H](C([O-])=O)N)=O.[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of L-glutamic acid. It is also related to or classified as organic sodium salt .


The molecule <smiles>[Na+].O=C([O-])C(=O)[H]</smiles> <smiles>[Na+].O=C([O-])C(=O)[H]</smiles> is an organic sodium salt that is the monosodium salt of glyoxylic acid. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as organic sodium salt .


The molecule <smiles>[Na+].[Na+].[O-][As](=O)(O)[O-].O.O.O.O.O.O.O</smiles> <smiles>[Na+].[Na+].[O-][As](=O)(O)[O-].O.O.O.O.O.O.O</smiles> is A hydrate that is the heptahydrate form of disodium hydrogen arsenate. It has the role of poison . It is also related to or classified as hydrate .


The molecule <smiles>[Na+].[Na+].[O-]C([C@H](CC([O-])=O)O)=O</smiles> <smiles>[Na+].[Na+].[O-]C([C@H](CC([O-])=O)O)=O</smiles> is an organic sodium salt that is the disodium salt of (S)-malic acid. It is also related to or classified as organic sodium salt .


The molecule <smiles>N1=C(C=CC2=CC=C3C=CC(=NC3=C12)C)C</smiles> <smiles>N1=C(C=CC2=CC=C3C=CC(=NC3=C12)C)C</smiles> is A member of the class of phenanthrolines that is 1,10-phenanthroline bearing two methyl substituents at positions 2 and 9. It has the role of copper chelator . It has the role of chelator . It is also related to or classified as phenanthrolines .


The molecule <smiles>S(=O)(=O)([O-])[O-].O.O.O.O.O.O.[Cu+2]</smiles> <smiles>S(=O)(=O)([O-])[O-].O.O.O.O.O.O.[Cu+2]</smiles> is A hydrate that is the hexahydrate form of copper(2+) sulfate. It is also related to or classified as hydrate , metal sulfate .


The molecule <smiles>C1CCC(C2=C1[C@]([C@@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)C)(C)CCC(C=C)(C)O)(C)C</smiles> <smiles>C1CCC(C2=C1[C@]([C@@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)C)(C)CCC(C=C)(C)O)(C)C</smiles> is A labdane diterpenoid that is isolated from the fruits of Vitex trifolia L and Vitex negundo. It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of plant metabolite . It is also related to or classified as tertiary alcohol  .   It is also related to or classified as acetate ester  . It is also related to or classified as labdane diterpenoid , carbobicyclic compound , olefinic compound .


The molecule <smiles>[Na+].[Na+].[O-]P(=O)(O)[O-].O.O.O.O.O.O.O.O.O.O.O.O</smiles> <smiles>[Na+].[Na+].[O-]P(=O)(O)[O-].O.O.O.O.O.O.O.O.O.O.O.O</smiles> is A hydrate that is the dodecahydrate form of disodium hydrogenphosphate. It is also related to or classified as hydrate .


The molecule <smiles>C(/C=C\C([O-])=O)([O-])=O.[Na+].[Na+]</smiles> <smiles>C(/C=C\C([O-])=O)([O-])=O.[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of maleic acid. It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of algal metabolite . It is also related to or classified as organic sodium salt .


The molecule <smiles>[Na+].[Na+].[O-][As](=O)(O)[O-]</smiles> <smiles>[Na+].[Na+].[O-][As](=O)(O)[O-]</smiles> is an inorganic sodium salt composed from sodium cations and arsenate dianions in a 2:1 ratio. It has the role of poison . It is also related to or classified as inorganic sodium salt .


The molecule <smiles>C12=C(C(=C3C(=C1)C=C(C=C3O)O)O)C(C4=C(C2=O)C=C(C=C4O)O)=O</smiles> <smiles>C12=C(C(=C3C(=C1)C=C(C=C3O)O)O)C(C4=C(C2=O)C=C(C=C4O)O)=O</smiles> is A member of the class of tetracenequinones that is tetracene-5,12-dione in which the hydrogens at positions 1, 3, 8, 10, and 11 have been replaced by hydroxy groups. Isolated from Paecilomyces. It has the role of intercalator . It has the role of antineoplastic agent . It has the role of EC 5.99.1.2 (DNA topoisomerase) inhibitor . It has the role of fungal metabolite . It is also related to or classified as tetracenequinones .


The molecule <smiles>[Na+].[Na+].[O-]P(=O)(O)[O-].O.O</smiles> <smiles>[Na+].[Na+].[O-]P(=O)(O)[O-].O.O</smiles> is A hydrate that is the dihydrate form of disodium hydrogenphosphate. It is also related to or classified as hydrate .


The molecule <smiles>[Na+].[Na+].[O-]C([C@@H](CC([O-])=O)O)=O</smiles> <smiles>[Na+].[Na+].[O-]C([C@@H](CC([O-])=O)O)=O</smiles> is an organic sodium salt that is the disodium salt of (R)-malic acid. It is also related to or classified as organic sodium salt .


The molecule <smiles>C(CC1=CC(OC1)=O)[C@]2([C@@H](C[C@H]([C@]3(C(CCC[C@@]32C)(C)C)[H])OC(=O)C)C)O</smiles> <smiles>C(CC1=CC(OC1)=O)[C@]2([C@@H](C[C@H]([C@]3(C(CCC[C@@]32C)(C)C)[H])OC(=O)C)C)O</smiles> is A labdane diterpenoid that is isolated from the fruits of Vitex trifolia L. and Vitex agnus-castus. It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of plant metabolite . It is also related to or classified as tertiary alcohol  .   It is also related to or classified as acetate ester  . It is also related to or classified as butenolide  . It is also related to or classified as labdane diterpenoid , carbobicyclic compound .


The molecule <smiles>C([C@H](CC(C)C)NC([C@H](CC(C)C)NC([C@H](CC=1C2=CC=CC=C2NC1)N)=O)=O)(=O)O</smiles> <smiles>C([C@H](CC(C)C)NC([C@H](CC(C)C)NC([C@H](CC=1C2=CC=CC=C2NC1)N)=O)=O)(=O)O</smiles> is A tripeptide composed of L-tryptophan, L-leucine, and L-leucine joined by peptide linkages. It is also related to or classified as tripeptide  .


The molecule <smiles>C(CC1=CC(OC1O)=O)[C@]2([C@@H](C[C@H]([C@]3(C(CCC[C@@]32C)(C)C)[H])OC(=O)C)C)O</smiles> <smiles>C(CC1=CC(OC1O)=O)[C@]2([C@@H](C[C@H]([C@]3(C(CCC[C@@]32C)(C)C)[H])OC(=O)C)C)O</smiles> is A labdane diterpenoid that is isolated from the fruits of Vitex agnus-castus. It has the role of plant metabolite . It is also related to or classified as tertiary alcohol  .   It is also related to or classified as lactol  . It is also related to or classified as acetate ester  . It is also related to or classified as butenolide  . It is also related to or classified as labdane diterpenoid , carbobicyclic compound .


The molecule <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@@H]9CO)O)NC(=O)C)O</smiles> <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@@H]9CO)O)NC(=O)C)O</smiles> is A nine-membered branched glucosamine oligosaccharide consisting of eight D-mannosyl residues and one N-acetylglucosamine residue (the latter being located at the reducing end). An intermediate glycan structure of glycosylated proteins. It is also related to or classified as glucosamine oligosaccharide .


The molecule <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)O)NC(=O)C)O</smiles> <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)O)NC(=O)C)O</smiles> is A branched amino tetrasaccharide comprised of an alpha-D-mannosyl residue linked (1->6) to the middle mannose of alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc. An intermediate glycan structure of glycosylated proteins. It is also related to or classified as glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3CO)O)NC(=O)C)O</smiles> <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3CO)O)NC(=O)C)O</smiles> is an amino trisaccharide consisting of two D-mannose residues, linked alpha(1->3), and an N-acetyl-D-glucosamine residue, linked alpha(1->4), at the reducing end. An intermediate glycan structure of glycosylated proteins. It is also related to or classified as glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>C(CC=1C=COC1)[C@]2([C@@H](C[C@H]([C@]3(C(CCC[C@@]32C)(C)C)[H])OC(=O)C)C)O</smiles> <smiles>C(CC=1C=COC1)[C@]2([C@@H](C[C@H]([C@]3(C(CCC[C@@]32C)(C)C)[H])OC(=O)C)C)O</smiles> is A labdane diterpenoid that is isolated from the fruits of Vitex rotundifolia. It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of plant metabolite .  It is also related to or classified as tertiary alcohol  .   It is also related to or classified as acetate ester  . It is also related to or classified as furans , labdane diterpenoid , carbobicyclic compound .


The molecule <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@@H]9CO)O)NC(=O)C)O</smiles> <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@@H]9CO)O)NC(=O)C)O</smiles> is A nine-membered branched glucosamine oligosaccharide consisting of eight D-mannosyl residues and one N-acetylglucosamine residue (the latter being located at the reducing end). An intermediate glycan structure of glycosylated proteins. It is also related to or classified as glucosamine oligosaccharide .


The molecule <smiles>C(C(CC([O-])=O)OC(=O)C[C@@H](CCCCCCC/C=C\C/C=C\CCCCC)O)[N+](C)(C)C</smiles> <smiles>C(C(CC([O-])=O)OC(=O)C[C@@H](CCCCCCC/C=C\C/C=C\CCCCC)O)[N+](C)(C)C</smiles> is an O-acylcarnitine in which the O-acyl group is specified as (3R,11Z,14Z)-3-hydroxyicosadienoyl. It has the role of mouse metabolite . It is also related to or classified as O-acylcarnitine .


The molecule <smiles>COc1cc(O[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc3OCOc3c2)ccc1O</smiles> <smiles>COc1cc(O[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc3OCOc3c2)ccc1O</smiles> is Sesamolinol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)O)NC(=O)C)O</smiles> <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)O)NC(=O)C)O</smiles> is A six-membered branched glucosamine oligosaccharide consisting of five D-mannosyl residues and one N-acetylglucosamine residue (the latter being located at the reducing end). An intermediate glycan structure of glycosylated proteins. It is also related to or classified as glucosamine oligosaccharide , amino hexasaccharide .


The molecule <smiles>FCOC(C(F)(F)F)C(F)(F)F</smiles> <smiles>FCOC(C(F)(F)F)C(F)(F)F</smiles> is an ether compound having fluoromethyl and 1,1,1,3,3,3-hexafluoroisopropyl as the two alkyl groups. It has the role of central nervous system depressant . It has the role of inhalation anaesthetic . It has the role of platelet aggregation inhibitor . Its functional parent is 2-methoxypropane . It is also related to or classified as ether  . It is also related to or classified as organofluorine compound  .


The molecule <smiles>C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O)=C)/CC1)(CC[C@@]2([C@](C)(CC(CC(C)C)O)O)[H])[H])C</smiles> <smiles>C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O)=C)/CC1)(CC[C@@]2([C@](C)(CC(CC(C)C)O)O)[H])[H])C</smiles> is A hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups  at positions 20 (with S-configuration) and 23. It has the role of human metabolite . It has the role of rat metabolite .  It is also related to or classified as hydroxycalciol  . It is also related to or classified as triol , D3 vitamins .


The molecule <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@@H]9CO)O)NC(=O)C)O</smiles> <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@@H]9CO)O)NC(=O)C)O</smiles> is A nine-membered branched glucosamine oligosaccharide consisting of eight D-mannosyl residues and one N-acetylglucosamine residue (the latter being located at the reducing end). An intermediate glycan structure of glycosylated proteins. It is also related to or classified as glucosamine oligosaccharide .


The molecule <smiles>COc1c(O)cc(O)c2c1oc(-c1ccc(O)cc1)c(O)c2=O</smiles> <smiles>COc1c(O)cc(O)c2c1oc(-c1ccc(O)cc1)c(O)c2=O</smiles> is A 7-hydroxyflavonol that is  kaempferol substituted by a methoxy group at position 8. It has the role of plant metabolite . Its functional parent is kaempferol . It is also related to or classified as monomethoxyflavone  . It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as 7-hydroxyflavonol  .


The molecule <smiles>[C@H](OC(CCCCCCC/C=C\CCCCCCCC)=O)(C[N+](C)(C)C)CC(=O)O.[Cl-]</smiles> <smiles>[C@H](OC(CCCCCCC/C=C\CCCCCCCC)=O)(C[N+](C)(C)C)CC(=O)O.[Cl-]</smiles> is A quaternary ammonium salt obtained by combining (R)-oleoylcarnitine with one molar equivalent of hydrogen chloride. It has the role of human metabolite . It is also related to or classified as quaternary ammonium salt , organic chloride salt .


The molecule <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O[C@H]%10[C@@H]([C@H]([C@@H](O[C@@H]%10CO)O)NC(=O)C)O</smiles> <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O[C@H]%10[C@@H]([C@H]([C@@H](O[C@@H]%10CO)O)NC(=O)C)O</smiles> is A ten-membered branched glucosamine oligosaccharide consisting of nine D-mannosyl residues and one N-acetylglucosamine residue (the latter being located at the reducing end). An intermediate glycan structure of glycosylated proteins. It is also related to or classified as glucosamine oligosaccharide .


The molecule <smiles>C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O)=C)/CC1)(CC[C@@]2([C@](C)(CC(CC(C)(C)O)O)O)[H])[H])C</smiles> <smiles>C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O)=C)/CC1)(CC[C@@]2([C@](C)(CC(CC(C)(C)O)O)O)[H])[H])C</smiles> is A hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups at positions 20 (with S-configuration), 23 and 25. It has the role of human metabolite . It has the role of rat metabolite .  It is also related to or classified as hydroxycalciol  . It is also related to or classified as tetrol , D3 vitamins .


The molecule <smiles>CCCCCCCCCCCCOCCOCCOCCOCCOCCO</smiles> <smiles>CCCCCCCCCCCCOCCOCCOCCOCCOCCO</smiles> is A hydroxypolyether that is pentaethylene glycol in which one of the terminal hydrogens is replaced by a dodecyl group. It has the role of nonionic surfactant . It is also related to or classified as primary alcohol  . It is also related to or classified as pentaethylene glycol  . It is also related to or classified as hydroxypolyether  .


The molecule <smiles>COC1=CC2=NC=CC(OC3=CC(Cl)=C(NC(=O)NC4=NOC(C)=C4)C=C3)=C2C=C1OC</smiles> <smiles>COC1=CC2=NC=CC(OC3=CC(Cl)=C(NC(=O)NC4=NOC(C)=C4)C=C3)=C2C=C1OC</smiles> is A member of the class of quinolines that is 6,7-dimethoxyquinoline substituted by a 3-chloro-4-{[(5-methyl-1,2-oxazol-3-yl)carbamoyl]amino}phenoxy group at position 4. It is a potent and selective inhibitor of VEGF receptor tyrosine kinases and was previously in clinical development for the treatment of metastatic renal cell carcinoma. It has the role of antineoplastic agent . It has the role of vascular endothelial growth factor receptor antagonist . It has the role of apoptosis inducer .    It is also related to or classified as isoxazoles  . It is also related to or classified as phenylureas , quinolines , aromatic ether , monochlorobenzenes .


The molecule <smiles>C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O)=C)/CC1)(CC[C@@]2([C@](C)(CC(C(C(C)C)O)O)O)[H])[H])C</smiles> <smiles>C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O)=C)/CC1)(CC[C@@]2([C@](C)(CC(C(C(C)C)O)O)O)[H])[H])C</smiles> is A hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups  at positions 20 (with S-configuration), 23 and 24. It has the role of human metabolite . It has the role of rat metabolite .  It is also related to or classified as hydroxycalciol  . It is also related to or classified as tetrol , D3 vitamins .


The molecule <smiles>C[C@@H](OC1=C(SC(=C1)N1C=NC2=C1C=C(CN1CCN(C)CC1)C=C2)C(N)=O)C1=CC=CC=C1C(F)(F)F</smiles> <smiles>C[C@@H](OC1=C(SC(=C1)N1C=NC2=C1C=C(CN1CCN(C)CC1)C=C2)C(N)=O)C1=CC=CC=C1C(F)(F)F</smiles> is A member of the class of benzimidazoles that is 1H-benzimidazole substituted by 5-carbamoyl-4-{(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy}thiophen-2-yl and (4-methylpiperazin-1-yl)methyl groups at positions 1 and 6, respectively. It is an ATP-competitive polo-like kinase 1 (PLK1) inhibitor (Ki = 2.2 nM). It has the role of EC 2.7.11.21 (polo kinase) inhibitor . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It is also related to or classified as primary carboxamide  .  It is also related to or classified as ether  . It is also related to or classified as benzimidazoles , thiophenes , N-methylpiperazine , (trifluoromethyl)benzenes .


The molecule <smiles>CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OC</smiles> <smiles>CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OC</smiles> is LSM-1052. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>CCN1CCN(CC1)CC2=C(C=C(C=C2)NC3=NC=C4C(=N3)N(C5=CC=CC=C5C(=O)N4C)C)C(F)(F)F</smiles> <smiles>CCN1CCN(CC1)CC2=C(C=C(C=C2)NC3=NC=C4C(=N3)N(C5=CC=CC=C5C(=O)N4C)C)C(F)(F)F</smiles> is 2-[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)anilino]-5,11-dimethyl-6-pyrimido[4,5-b][1,4]benzodiazepinone. It is also related to or classified as aromatic amine , tertiary amino compound .


The molecule <smiles>CC(C)CC(N(C)C)C1(CCC1)c1ccc(Cl)cc1</smiles> <smiles>CC(C)CC(N(C)C)C1(CCC1)c1ccc(Cl)cc1</smiles> is sibutramine. It has the role of serotonin uptake inhibitor . It has the role of anti-obesity agent . It is also related to or classified as organochlorine compound  . It is also related to or classified as tertiary amino compound .


The molecule <smiles>C1=C(C(=NN1)C(NC2CCNCC2)=O)NC(C=3C(=CC=CC3Cl)Cl)=O</smiles> <smiles>C1=C(C(=NN1)C(NC2CCNCC2)=O)NC(C=3C(=CC=CC3Cl)Cl)=O</smiles> is A member of the class of pryrazoles that is 4-amino-1H-pyrazole-3-carboxylic acid in which the primary amino group has been acylated by a 2,6-dichlorobenzoyl group and in which the carboxylic acid has been converted into a carboxamide by formal condensation with the primary amino group of 4-aminopiperidine. It has the role of antineoplastic agent . It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor . It is also related to or classified as secondary carboxamide  . It is also related to or classified as dichlorobenzene  . It is also related to or classified as piperidines , pyrazoles .


The molecule <smiles>COC1=C(OC)C=C2N(C=NC2=C1)C1=CC(OCC2=CC=CC=C2C(F)(F)F)=C(S1)C(N)=O</smiles> <smiles>COC1=C(OC)C=C2N(C=NC2=C1)C1=CC(OCC2=CC=CC=C2C(F)(F)F)=C(S1)C(N)=O</smiles> is A member of the class of benzimidazoles that is 1H-benzimidazole substituted by 5-carbamoyl-4-{[2-(trifluoromethyl)phenyl]methoxy}thiophen-2-yl, methoxy, and methoxy groups at positions 1, 5, and 6, respectively. It is a potent inhibitor of PLK1 and PLK3 (IC50 = 2.2 and 9.1 nM respectively). It has the role of EC 2.7.11.21 (polo kinase) inhibitor . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It is also related to or classified as primary carboxamide  . It is also related to or classified as benzimidazoles , thiophenes , aromatic ether , (trifluoromethyl)benzenes .


The molecule <smiles>O=C(C1CCNCC1)NC2=NC=C(SCC3=NC=C(C(C)(C)C)O3)S2</smiles> <smiles>O=C(C1CCNCC1)NC2=NC=C(SCC3=NC=C(C(C)(C)C)O3)S2</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of piperidine-4-carboxylic acid with the amino group of 5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-amine. It is an ATP-competitive inhibitor of CDK2, CDK7 and CDK9 kinases and exhibits anti-cancer properties. It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It has the role of apoptosis inducer . It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor . It is also related to or classified as secondary carboxamide  . It is also related to or classified as organic sulfide  . It is also related to or classified as 1,3-thiazoles , 1,3-oxazoles , piperidinecarboxamide .


The molecule <smiles>[H][C@]1(CC(=O)c2c(O)cc(O)cc2O1)c1ccc2O[C@@]([H])([C@@H](CO)Oc2c1)c1ccc(O)c(OC)c1</smiles> <smiles>[H][C@]1(CC(=O)c2c(O)cc(O)cc2O1)c1ccc2O[C@@]([H])([C@@H](CO)Oc2c1)c1ccc(O)c(OC)c1</smiles> is A flavonolignan isolated from milk thistle, Silybum marianum, and has been shown to exhibit hepatoprotective activity. It has the role of metabolite . It has the role of hepatoprotective agent . It is also related to or classified as polyphenol , aromatic ether , benzodioxine , flavonolignan .


The molecule <smiles>C(C=1C=CC=CC1)(=O)NC=2C=CC(=CC2)NC=3N=CN=C4C=C(C(=CC34)OC)OCCCN5CCOCC5</smiles> <smiles>C(C=1C=CC=CC1)(=O)NC=2C=CC(=CC2)NC=3N=CN=C4C=C(C(=CC34)OC)OCCCN5CCOCC5</smiles> is A member of the class of quinazolines that is quinazoline which is substituted at positions 4, 6 and 7 by a (4-benzamidophenyl)nitrilo group, methoxy group and a 3-(morpholin-4-yl)propoxy group, respectively. It is an ATP-competitive inhibitor of Aurora A and Aurora B kinases with IC50 of 110 nM and 130 nM, respectively. It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of Aurora kinase inhibitor .     It is also related to or classified as polyether  . It is also related to or classified as benzamides , aromatic ether , quinazolines , morpholines , secondary amino compound , tertiary amino compound .


The molecule <smiles>CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)NC(=C3C4=C(C=C(C=C4)C(=O)OC)NC3=O)C5=CC=CC=C5</smiles> <smiles>CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)NC(=C3C4=C(C=C(C=C4)C(=O)OC)NC3=O)C5=CC=CC=C5</smiles> is 3-[[4-[methyl-[2-(4-methyl-1-piperazinyl)-1-oxoethyl]amino]anilino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylic acid methyl ester. It is also related to or classified as indolyl carboxylic acid .


The molecule <smiles>[H][C@@]1(C[C@@](C)(O)C1)C1=NC(=C2N1C=CN=C2N)C1=CC2=C(C=C1)C=CC(=N2)C1=CC=CC=C1</smiles> <smiles>[H][C@@]1(C[C@@](C)(O)C1)C1=NC(=C2N1C=CN=C2N)C1=CC2=C(C=C1)C=CC(=N2)C1=CC=CC=C1</smiles> is an imidazopyrazine that is imidazo[1,5-a]pyrazine substituted by 2-phenylquinolin-7-yl, cis-3-hydroxy-3-methylcyclobutyl, and amino groups at positions 1, 3, and 8, respectively. It is dual inhibitor of the IGF-1 receptor and insulin receptor (IC50 = 35 and 75 nM, respectively) that was previously in clinical development for the treatment of cancer and thyroid eye disease. It has the role of antineoplastic agent . It has the role of antimycobacterial drug . It has the role of apoptosis inducer . It has the role of insulin-like growth factor receptor 1 antagonist .    It is also related to or classified as tertiary alcohol  .  It is also related to or classified as imidazopyrazine  . It is also related to or classified as cyclobutanes , benzenes , quinolines , aromatic amine .


The molecule <smiles>C[C@H]1C[C@@H]([C@@H]([C@H](C=C([C@@H]([C@H](C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)C)C)O)OC</smiles> <smiles>C[C@H]1C[C@@H]([C@@H]([C@H](C=C([C@@H]([C@H](C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)C)C)O)OC</smiles> is carbamic acid [(3R,5S,6R,7S,10S,11S)-6-hydroxy-5,11,21-trimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] ester. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC(=C(N(C1=O)C)NC2=C(C=C(C=C2)I)F)C(=O)NOCCO</smiles> <smiles>CC1=CC(=C(N(C1=O)C)NC2=C(C=C(C=C2)I)F)C(=O)NOCCO</smiles> is 2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1,5-dimethyl-6-oxo-3-pyridinecarboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>[Ag]</smiles> <smiles>[Ag]</smiles> is silver(0). It has the role of Escherichia coli metabolite . It is also related to or classified as elemental silver .


The molecule <smiles>O=C(NCC#N)C1=CC=C(C=C1)C2=CC=NC(NC3=CC=C(C=C3)N4CCOCC4)=N2</smiles> <smiles>O=C(NCC#N)C1=CC=C(C=C1)C2=CC=NC(NC3=CC=C(C=C3)N4CCOCC4)=N2</smiles> is A benzamide obtained by formal condensation of the carboxy group of 4-{2-[4-(morpholin-4-yl)anilino]pyrimidin-4-yl}benzoic acid with the primary amino group of aminoacetonitrile. It is an ATP-competitive JAK1/JAK2 inhibitor with IC50 of 11 nM and 18 nM, respectively. Used for the treatment of patients with intermediate- or high-risk myelofibrosis. It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of anti-anaemic agent . It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor . It is also related to or classified as nitrile  . It is also related to or classified as benzamides , aminopyrimidine , morpholines , secondary amino compound , tertiary amino compound .


The molecule <smiles>CN1C=C(C=N1)C2=NC3=C4C2=CNNC(=O)C4=CC(=C3)NC(=O)[C@@H](C5CCCCC5)N</smiles> <smiles>CN1C=C(C=N1)C2=NC3=C4C2=CNNC(=O)C4=CC(=C3)NC(=O)[C@@H](C5CCCCC5)N</smiles> is A diazepinoindole that is 8-amino-4,5-dihydro-6H-[1,2]diazepino[4,5,6-cd]indol-6-one which is substituted at position 2 by a 1-methylpyrazol-4-yl group and in which the amino group at position 8 has undergone condensation with the carboxy group of (2R)-2-cyclohexylglycine to give the corresponding carboxamide. It is an inhibitor of checkpoint kinase 1 (Chk 1). It has the role of antineoplastic agent . It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It is also related to or classified as diazepinoindole , amino acid amide , pyrazoles .


The molecule <smiles>CC1=CC(=C(C=C1)F)NC(=O)NC2=CC=C(C=C2)C3=C4C(=CC=C3)NN=C4N</smiles> <smiles>CC1=CC(=C(C=C1)F)NC(=O)NC2=CC=C(C=C2)C3=C4C(=CC=C3)NN=C4N</smiles> is A member of the class of phenylureas that is urea in which one of the nitrogens is substituted by a 2-fluoro-5-methylphenyl group, while the other is substituted by a p-(3-amino-1H-indazol-4-yl)phenyl group. It is a potent, selective inhibitor of vascular endothelial growth factor and platelet-derived growth factor receptor tyrosine kinases. It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It is also related to or classified as phenylureas , aromatic amine , indazoles .


The molecule <smiles>[H][C@@]1(Oc2cc(O)cc(O)c2C(=O)[C@@H]1O)c1cc(O)c2O[C@]([H])([C@H](CO)c2c1)c1ccc(O)c(OC)c1</smiles> <smiles>[H][C@@]1(Oc2cc(O)cc(O)c2C(=O)[C@@H]1O)c1cc(O)c2O[C@]([H])([C@H](CO)c2c1)c1ccc(O)c(OC)c1</smiles> is A flavonolignan isolated from Silybum marianum and has been shown to exhibit inhibitory activities against lipoxygenase and prostaglandin synthetase. It has the role of metabolite . It has the role of lipoxygenase inhibitor . It has the role of radical scavenger . It has the role of prostaglandin antagonist . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as polyphenol , aromatic ether , 1-benzofurans , flavonolignan .


The molecule <smiles>COC1=CC=C(C=C1)S(=O)(=O)N(C(C)=O)C1=CC=CC=C1\C=C\C1=CC=[N+]([O-])C=C1</smiles> <smiles>COC1=CC=C(C=C1)S(=O)(=O)N(C(C)=O)C1=CC=CC=C1\C=C\C1=CC=[N+]([O-])C=C1</smiles> is an N-sulfonylcarboxamide that is N-[(4-methoxyphenyl)sulfonyl]acetamide in which the hydrogen of the NH group is substituted by a 2-[(E)-2-(1-oxidopyridin-4-yl)ethenyl]phenyl group. It is a potent inhibitor of polo-like kinase 1 (PLK1) that exhibits antineoplastic activity. It has the role of EC 2.7.11.21 (polo kinase) inhibitor . It has the role of antineoplastic agent . It has the role of prodrug . It has the role of apoptosis inducer .    It is also related to or classified as N-sulfonylcarboxamide  . It is also related to or classified as monomethoxybenzene , pyridine N-oxides , olefinic compound .


The molecule <smiles>CN1CCN(CC1)C1=CC=C(NC2=NC=C3C(=O)N(CC=C)N(C3=N2)C2=CC=CC(=N2)C(C)(C)O)C=C1</smiles> <smiles>CN1CCN(CC1)C1=CC=C(NC2=NC=C3C(=O)N(CC=C)N(C3=N2)C2=CC=CC(=N2)C(C)(C)O)C=C1</smiles> is A member of the class of pyrazolopyrimidines that is 1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one substituted by 6-(2-hydroxypropan-2-yl)pyridin-2-yl, prop-1-en-3-yl, [4-(4-methylpiperazin-1-yl)phenyl]amino groups at positions 1, 2, and 6, respectively. It is a potent and selective oral inhibitor of WEE1 kinase. It has the role of antineoplastic agent . It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as pyridines , pyrazolopyrimidine , N-arylpiperazine , N-methylpiperazine , secondary amino compound .


The molecule <smiles>CC1=CC(=NN1)NC2=NC(=NC=C2Cl)NC(C)C3=NC=C(C=N3)F</smiles> <smiles>CC1=CC(=NN1)NC2=NC(=NC=C2Cl)NC(C)C3=NC=C(C=N3)F</smiles> is 5-chloro-N2-[1-(5-fluoro-2-pyrimidinyl)ethyl]-N4-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine. It is also related to or classified as organohalogen compound  . It is also related to or classified as pyrimidines .


The molecule <smiles>CS(=O)(=O)C1=CC=CC(CNC2=NC(NC3=CC4=C(NC(=O)CC4)C=C3)=NC=C2C(F)(F)F)=C1</smiles> <smiles>CS(=O)(=O)C1=CC=CC(CNC2=NC(NC3=CC4=C(NC(=O)CC4)C=C3)=NC=C2C(F)(F)F)=C1</smiles> is A quinolone that is 3,4-dihydroquinolin-2(1H)-one substituted by a [4-{[3-(methylsulfonyl)benzyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino group at position 6. It is a potent inhibitor of focal adhesion kinase (IC50 = 4 nM). It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It has the role of apoptosis inducer . It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor .   It is also related to or classified as sulfone  . It is also related to or classified as organofluorine compound  . It is also related to or classified as benzenes , quinolone , aminopyrimidine , secondary amino compound .


The molecule <smiles>[Si](O[Si](O[Si](C)(C)C)(C)C)(C)(C)C</smiles> <smiles>[Si](O[Si](O[Si](C)(C)C)(C)C)(C)(C)C</smiles> is an organosiloxane that is trisiloxane in which all the hydrogens have been replaced by methyl groups. It is also related to or classified as organosiloxane .


The molecule <smiles>[H][C@@]1(Oc2cc(ccc2O[C@@H]1CO)[C@@]1([H])Oc2cc(O)cc(O)c2C(=O)[C@@H]1O)c1ccc(O)c(OC)c1</smiles> <smiles>[H][C@@]1(Oc2cc(ccc2O[C@@H]1CO)[C@@]1([H])Oc2cc(O)cc(O)c2C(=O)[C@@H]1O)c1ccc(O)c(OC)c1</smiles> is A flavonolignan isolated from milk thistle, Silybum marianum, that has been shown to exhibit antioxidant and antineoplastic activities. It has the role of antioxidant . It has the role of antineoplastic agent . It has the role of hepatoprotective agent . It has the role of plant metabolite . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as polyphenol , aromatic ether , benzodioxine , flavonolignan .


The molecule <smiles>CC(C1=CC2=C(S1)C3=C(N2C)C(=O)N(N=C3)CC4=CC=CC=C4F)O</smiles> <smiles>CC(C1=CC2=C(S1)C3=C(N2C)C(=O)N(N=C3)CC4=CC=CC=C4F)O</smiles> is 6-[(2-fluorophenyl)methyl]-2-(1-hydroxyethyl)-4-methyl-5-thieno[3,4]pyrrolo[1,3-d]pyridazinone. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C[C@]12CCC3C(C1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O</smiles> <smiles>C[C@]12CCC3C(C1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O</smiles> is (13S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol. It has the role of estrogen . It is also related to or classified as steroid  .


The molecule <smiles>[Ag+].Nc1ccc(cc1)S(=O)(=O)[N-]c1ncccn1</smiles> <smiles>[Ag+].Nc1ccc(cc1)S(=O)(=O)[N-]c1ncccn1</smiles> is silver(1+) sulfadiazinate. It has the role of antimicrobial agent . It has the role of antibacterial drug . It is also related to or classified as silver salt , sulfonamidate , pyrimidines .


The molecule <smiles>CN1C(NC2=CC=C(C=C2)C(F)(F)F)=NC2=C1C=CC(OC1=CC(=NC=C1)C1=NC=C(N1)C(F)(F)F)=C2</smiles> <smiles>CN1C(NC2=CC=C(C=C2)C(F)(F)F)=NC2=C1C=CC(OC1=CC(=NC=C1)C1=NC=C(N1)C(F)(F)F)=C2</smiles> is A member of the class of benzimidazoles that is 1H-benzimidazole substituted by methyl, [4-(trifluoromethyl)phenyl]amino, and {2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-4-yl}oxy groups at positions 1, 2, and 5, respectively. It is an inhibitor of RAF kinases, including the BRAF V600E mutant. It has the role of antiviral agent . It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It has the role of apoptosis inducer . It has the role of B-Raf inhibitor .       It is also related to or classified as organofluorine compound  . It is also related to or classified as benzimidazoles , imidazoles , pyridines , aromatic ether , substituted aniline , (trifluoromethyl)benzenes .


The molecule <smiles>COc1cc(ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2OCOc2c1</smiles> <smiles>COc1cc(ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2OCOc2c1</smiles> is Simplexoside. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


The molecule <smiles>CCOC(=O)C1=C(NC(=C(C1C#CC2=CC=CC=C2)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4)C</smiles> <smiles>CCOC(=O)C1=C(NC(=C(C1C#CC2=CC=CC=C2)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4)C</smiles> is 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylic acid O3-ethyl ester O5-[(4-nitrophenyl)methyl] ester. It is also related to or classified as cinnamate ester .


The molecule <smiles>CCCC(=O)NC1=NC=NC2=C1N=CN2C3C(C4C(O3)COP(=O)(O4)O)OC(=O)CCC</smiles> <smiles>CCCC(=O)NC1=NC=NC2=C1N=CN2C3C(C4C(O3)COP(=O)(O4)O)OC(=O)CCC</smiles> is butanoic acid [2-hydroxy-2-oxo-6-[6-(1-oxobutylamino)-9-purinyl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-yl] ester. It is also related to or classified as 3',5'-cyclic purine nucleotide .


The molecule <smiles>CC(=O)O[C@@H]1CC2[C@](CCC(=O)C2(C)C)(C3[C@@]1(C4=CC(=O)O[C@H]([C@@]4(CC3)C)C5=COC=C5)C)C</smiles> <smiles>CC(=O)O[C@@H]1CC2[C@](CCC(=O)C2(C)C)(C3[C@@]1(C4=CC(=O)O[C@H]([C@@]4(CC3)C)C5=COC=C5)C)C</smiles> is acetic acid [(1R,4bR,5R,10aR,12aR)-1-(3-furanyl)-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,9,10,10b,11,12-octahydro-1H-naphtho[2,1-f][2]benzopyran-5-yl] ester. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC(C)N1N=C(C2=C1N=CN=C2N)C1=CC2=C(OC(N)=N2)C=C1</smiles> <smiles>CC(C)N1N=C(C2=C1N=CN=C2N)C1=CC2=C(OC(N)=N2)C=C1</smiles> is A 1,3-benzoxazole substituted by amino and 4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl groups at positions 2 and 5, respectively. It is a ATP-competitive inhibitor of mTORC1 and mTORC2 that exhibits antineoplastic activity. It has the role of antineoplastic agent . It has the role of EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor . It has the role of mTOR inhibitor . It has the role of apoptosis inducer . It is also related to or classified as aromatic amine , pyrazolopyrimidine , primary amino compound , 1,3-benzoxazoles .


The molecule <smiles>COC1=CC2=C(OC3=C(F)C=C(NC(=O)C4(CC4)C(=O)NC4=CC=C(F)C=C4)C=C3)C=CN=C2C=C1OCCCN1CCOCC1</smiles> <smiles>COC1=CC2=C(OC3=C(F)C=C(NC(=O)C4(CC4)C(=O)NC4=CC=C(F)C=C4)C=C3)C=CN=C2C=C1OCCCN1CCOCC1</smiles> is A quinoline substituted by 2-fluoro-4-[({1-[(4-fluorophenyl)carbamoyl]cyclopropyl}carbonyl)amino]phenoxy, methoxy, and 3-(morpholin-4-yl)propoxy groups at positions 4, 6 and 7, respectively. It is a multi-kinase inhibitor. It has the role of antineoplastic agent . It has the role of vascular endothelial growth factor receptor antagonist . It has the role of apoptosis inducer . It has the role of c-Met tyrosine kinase inhibitor .      It is also related to or classified as monofluorobenzenes  . It is also related to or classified as quinolines , aromatic ether , dicarboxylic acid diamide , morpholines , cyclopropanes .


The molecule <smiles>CC1=C(C(C(=C(N1)C)C(=O)OCC=CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCOC</smiles> <smiles>CC1=C(C(C(=C(N1)C)C(=O)OCC=CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCOC</smiles> is 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid O3-(2-methoxyethyl) ester O5-(3-phenylprop-2-enyl) ester. It is also related to or classified as 2-methoxyethyl ester  . It is also related to or classified as dihydropyridine  .


The molecule <smiles>C1=CC=C(C=C1)C2C3=C(C=CC4=CC=CC=C43)OC5=NC=NC(=C25)N(C(=O)C6=CC=CC=C6)C(=O)C7=CC=CC=C7</smiles> <smiles>C1=CC=C(C=C1)C2C3=C(C=CC4=CC=CC=C43)OC5=NC=NC(=C25)N(C(=O)C6=CC=CC=C6)C(=O)C7=CC=CC=C7</smiles> is LSM-1312. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCOC(=O)CCCC(=O)NC1=C2C(C3=C(C=CC4=CC=CC=C43)OC2=NC=N1)C5=CC=CC=C5</smiles> <smiles>CCOC(=O)CCCC(=O)NC1=C2C(C3=C(C=CC4=CC=CC=C43)OC2=NC=N1)C5=CC=CC=C5</smiles> is LSM-1287. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CN1C2=C(C3=C1C(=O)N(N=C3)CC4=CC(=CC=C4)OC)SC(=C2)S(=O)C</smiles> <smiles>CN1C2=C(C3=C1C(=O)N(N=C3)CC4=CC(=CC=C4)OC)SC(=C2)S(=O)C</smiles> is 6-[(3-methoxyphenyl)methyl]-4-methyl-2-methylsulfinyl-5-thieno[3,4]pyrrolo[1,3-d]pyridazinone. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>CC(CC1=CNC2=C1C=C(C=C2)OCC3=CC=CS3)N</smiles> <smiles>CC(CC1=CNC2=C1C=C(C=C2)OCC3=CC=CS3)N</smiles> is 1-[5-(thiophen-2-ylmethoxy)-1H-indol-3-yl]-2-propanamine. Its functional parent is serotonin . It is also related to or classified as tryptamines .


The molecule <smiles>CCCC(=O)NC1=NC(=O)C2=C(N1)N(C=N2)C3[C@H]([C@@H]4[C@@H](O3)COP(=O)(O4)O)OC(=O)CCC</smiles> <smiles>CCCC(=O)NC1=NC(=O)C2=C(N1)N(C=N2)C3[C@H]([C@@H]4[C@@H](O3)COP(=O)(O4)O)OC(=O)CCC</smiles> is butanoic acid [(4aS,7S,7aS)-2-hydroxy-2-oxo-6-[6-oxo-2-(1-oxobutylamino)-3H-purin-9-yl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-yl] ester. It is also related to or classified as 3',5'-cyclic purine nucleotide .


The molecule <smiles>CCCC(=O)NC1=NC=NC2=C1N=CN2C3[C@@H]([C@H]4[C@H](O3)COP(=O)(O4)O)OC(=O)CCC</smiles> <smiles>CCCC(=O)NC1=NC=NC2=C1N=CN2C3[C@@H]([C@H]4[C@H](O3)COP(=O)(O4)O)OC(=O)CCC</smiles> is butanoic acid [(4aR,7R,7aR)-2-hydroxy-2-oxo-6-[6-(1-oxobutylamino)-9-purinyl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-yl] ester. It is also related to or classified as 3',5'-cyclic purine nucleotide .


The molecule <smiles>CC(C)(C)OC(=O)NCC(=O)NNC(=O)C(C1=CC=CC=C1)C(=O)OCC2=CC=CC=C2</smiles> <smiles>CC(C)(C)OC(=O)NCC(=O)NNC(=O)C(C1=CC=CC=C1)C(=O)OCC2=CC=CC=C2</smiles> is 3-[[2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxoethyl]hydrazo]-3-oxo-2-phenylpropanoic acid (phenylmethyl) ester. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>CN1C2=C(C3=C1C(=O)N(N=C3)CC4=CC(=CC=C4)N)SC(=C2)S(=O)C</smiles> <smiles>CN1C2=C(C3=C1C(=O)N(N=C3)CC4=CC(=CC=C4)N)SC(=C2)S(=O)C</smiles> is 6-[(3-aminophenyl)methyl]-4-methyl-2-methylsulfinyl-5-thieno[3,4]pyrrolo[1,3-d]pyridazinone. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>CC(C(=O)OC(C)(C)CC1=CC=C(C=C1)Cl)N</smiles> <smiles>CC(C(=O)OC(C)(C)CC1=CC=C(C=C1)Cl)N</smiles> is 2-aminopropanoic acid [1-(4-chlorophenyl)-2-methylpropan-2-yl] ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>CC(=O)OC1=C(C2=C(C=C1)C3C4=CC(=C(C(=C4CC3(CO2)O)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C</smiles> <smiles>CC(=O)OC1=C(C2=C(C=C1)C3C4=CC(=C(C(=C4CC3(CO2)O)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C</smiles> is acetic acid (4,8,9,10-tetraacetyloxy-6a-hydroxy-7,11b-dihydro-6H-indeno[2,1-c][1]benzopyran-3-yl) ester. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>CC(C)OC(=O)C1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)O</smiles> <smiles>CC(C)OC(=O)C1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)O</smiles> is 4-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-indole-2-carboxylic acid propan-2-yl ester. It is also related to or classified as isopropyl ester  . It is also related to or classified as indolyl carboxylate ester .


The molecule <smiles>C[C@]12CCC3C(C1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O</smiles> <smiles>C[C@]12CCC3C(C1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O</smiles> is (13S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol. It has the role of estrogen . It is also related to or classified as steroid  .


The molecule <smiles>CCOC(=O)CC(=O)NC1=C2C(C3=C(C=CC4=CC=CC=C43)OC2=NC=N1)C5=CC=CC=C5</smiles> <smiles>CCOC(=O)CC(=O)NC1=C2C(C3=C(C=CC4=CC=CC=C43)OC2=NC=N1)C5=CC=CC=C5</smiles> is LSM-1315. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)C)C)O)OC</smiles> <smiles>CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)C)C)O)OC</smiles> is carbamic acid (6-hydroxy-5,11,21-trimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl) ester. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=CC=C1NC(=O)CC(C(=O)O)N)OC2=CC(=C(C=C2Br)F)F</smiles> <smiles>C1=CC(=CC=C1NC(=O)CC(C(=O)O)N)OC2=CC(=C(C=C2Br)F)F</smiles> is 2-amino-4-[4-(2-bromo-4,5-difluorophenoxy)anilino]-4-oxobutanoic acid.  It is also related to or classified as organobromine compound  . It is also related to or classified as aromatic ether .


The molecule <smiles>CC1C(=C(NC(=C1C(=O)OCCSC2=CC=CC=C2)C)C)C(=O)OC</smiles> <smiles>CC1C(=C(NC(=C1C(=O)OCCSC2=CC=CC=C2)C)C)C(=O)OC</smiles> is 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid O3-methyl ester O5-[2-(phenylthio)ethyl] ester. It is also related to or classified as dihydropyridine  .