The molecule <smiles>C=1(C(=CC(=CC1)Cl)Cl)OC2=CC=C(C=C2)OC(C(OC)=O)C</smiles> <smiles>C=1(C(=CC(=CC1)Cl)Cl)OC2=CC=C(C=C2)OC(C(OC)=O)C</smiles> is A methyl ester resulting from the formal condensation of the carboxylic acid group of 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid with methanol. It is also related to or classified as dichlorobenzene  . It is also related to or classified as methyl ester  . It is also related to or classified as aromatic ether , diether .


The molecule <smiles>NC1=CC=C(C=C1)S(=O)(=O)NCCCCCC(O)=O</smiles> <smiles>NC1=CC=C(C=C1)S(=O)(=O)NCCCCCC(O)=O</smiles> is A sulfonamide consisting of hexanoic acid with a 4-aminobenzenesulfonamido group at its 6-position. It has the role of hapten .  It is also related to or classified as sulfonamide  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>C[Se]C[C@@H](N)C([O-])=O</smiles> <smiles>C[Se]C[C@@H](N)C([O-])=O</smiles> is A D-alpha-amino acid anion having methylselanylmethyl as the side-chain. It is also related to or classified as Se-methylselenocysteinate  .


The molecule <smiles>CC(C)=CCC\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(/C)CCC=C(C)C</smiles> <smiles>CC(C)=CCC\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(/C)CCC=C(C)C</smiles> is an acyclic carotene commonly obtained from tomatoes and other red fruits. It has the role of antioxidant . It has the role of plant metabolite . It is also related to or classified as acyclic carotene .


The molecule <smiles>NC1=CC=C(C=C1)S(=O)(=O)NCCCC(=O)O</smiles> <smiles>NC1=CC=C(C=C1)S(=O)(=O)NCCCC(=O)O</smiles> is A sulfonamide consisting of butanoic acid with a 4-aminobenzenesulfonamido group at its 4-position. It has the role of hapten .  It is also related to or classified as sulfonamide  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>NC(=O)CF</smiles> <smiles>NC(=O)CF</smiles> is acetamide substituted at C-2 by a fluorine atom. It is also related to or classified as 2-fluoroacetamides .


The molecule <smiles>C\C(CO)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C</smiles> <smiles>C\C(CO)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C</smiles> is an apo carotenoid C25 terpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 12'-position. It is also related to or classified as apo carotenoid C25 terpenoid .


The molecule <smiles>NC1=CC=C(C=C1)S(=O)(=O)NC=2N=NC(=CC2)OCC</smiles> <smiles>NC1=CC=C(C=C1)S(=O)(=O)NC=2N=NC(=CC2)OCC</smiles> is A sulfonamide consisting of 6-ethoxypyridazine with a 4-aminobenzenesulfonamido group at the 3-position. Generally licensed for veterinary use only against bacterial infections, such as fowl cholera and salmonella infection. It has the role of antibacterial agent . It is also related to or classified as sulfonamide  .


The molecule <smiles>NC1=CC=C(C=C1)S(=O)(=O)NC=2N=C(C(=C(N2)C)Br)C</smiles> <smiles>NC1=CC=C(C=C1)S(=O)(=O)NC=2N=C(C(=C(N2)C)Br)C</smiles> is A sulfonamide consisting of 5-bromo-4,6-dimethylpyrimidine with a 4-aminobenzenesulfonamido group at the 2-position. A long-acting derivative of sulfamezathine, it is used in the poultry, swine and cattle industries for the treatment of coccidiosis and various bacterial infections. It has the role of antibacterial agent . Its functional parent is sulfamethazine . It is also related to or classified as sulfonamide  .


The molecule <smiles>C=1(C(=CC(=CC1)Cl)Cl)OC2=CC=C(C=C2)O[C@H](C(O)=O)C</smiles> <smiles>C=1(C(=CC(=CC1)Cl)Cl)OC2=CC=C(C=C2)O[C@H](C(O)=O)C</smiles> is A 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid that is the (S)-enantiomer of diclofop. It is also related to or classified as 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid  .


The molecule <smiles>[H]C(=O)C(\C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C</smiles> <smiles>[H]C(=O)C(\C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C</smiles> is an apo carotenoid C25 terpenoid compound consisting of 12'-apo-beta-carotene having an aldehyde group in the 12'-position and an (R)-hydroxy substituent at the 3-position. It has the role of plant metabolite . It is also related to or classified as enal  . It is also related to or classified as apo carotenoid C25 terpenoid .


The molecule <smiles>C=1(C(=CC(=CC1)Cl)Cl)OC2=CC=C(C=C2)OC(C(O)=O)C</smiles> <smiles>C=1(C(=CC(=CC1)Cl)Cl)OC2=CC=C(C=C2)OC(C(O)=O)C</smiles> is an aromatic ether that is 2-(4-hydroxyphenoxy)propanoic acid in which the hydrogen of the hydroxy group at position 4 has been substituted by a 2,4-dichlorophenyl group. It is also related to or classified as dichlorobenzene  . It is also related to or classified as monocarboxylic acid , aromatic ether , diether .


The molecule <smiles>O=C1[C@]2([C@@](OCC1)(C=C[C@@H]3[C@H]2CC[C@H](C3)CO)C)C</smiles> <smiles>O=C1[C@]2([C@@](OCC1)(C=C[C@@H]3[C@H]2CC[C@H](C3)CO)C)C</smiles> is Peaurantiogriseol E. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C=1(C(=CC(=CC1)Cl)Cl)OC2=CC=C(C=C2)O[C@@H](C(O)=O)C</smiles> <smiles>C=1(C(=CC(=CC1)Cl)Cl)OC2=CC=C(C=C2)O[C@@H](C(O)=O)C</smiles> is A 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid that is the (R)-enantiomer of diclofop. It has the role of phenoxy herbicide . It is also related to or classified as 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid  .


The molecule <smiles>C12=CC=CC=C1N=C(OC2=O)C=3C=CC=CC3</smiles> <smiles>C12=CC=CC=C1N=C(OC2=O)C=3C=CC=CC3</smiles> is A benzoxazine that is 4H-3,1-benzoxazin-4-one substituted by a phenyl group at position 2. It is a postemergence herbicide used for the control of annual weeds in cereal crops, maize, and rice. It has the role of herbicide . It is also related to or classified as benzoxazine .


The molecule <smiles>C\C(CO)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C</smiles> <smiles>C\C(CO)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C</smiles> is the (R-enantiomer of an apo carotenoid C25 terpenoid compound consisting of 12'-apo-beta-carotene having hydroxy substituents at the 3- and 12'-positions. It is also related to or classified as apo carotenoid C25 terpenoid .


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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@]4(O[C@@]([C@@H]([C@H](C4)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C(O)=O)O)O)NC(=O)C)O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)O[C@@H]6[C@H]([C@@H](O[C@@H]([C@@H]6O)CO)O[C@H]7[C@@H]([C@H](C(O[C@@H]7CO)O)NC(=O)C)O)O)NC(=O)C)O[C@H]8[C@H]([C@H](O)[C@@H]([C@H](C)O8)O)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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@]4(O[C@@]([C@@H]([C@H](C4)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C(O)=O)O)O)NC(=O)C)O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)O[C@@H]6[C@H]([C@@H](O[C@@H]([C@@H]6O)CO)O[C@H]7[C@@H]([C@H](C(O[C@@H]7CO)O)NC(=O)C)O)O)NC(=O)C)O[C@H]8[C@H]([C@H](O)[C@@H]([C@H](C)O8)O)O</smiles> is A glucosamine oligosaccharide comprising N-acetyl-alpha-neuraminosyl, beta-D-galactosyl, 2-acetamido-2-deoxy-beta-D-glucosyl, beta-D-galactosyl, 2-acetamido-2-deoxy-3-O-(alpha-L-fucosyl)-beta-D-glucosyl, beta-D-galactosyl, and 2-acetamido-2-deoxy-D-glucose joined together in sequence by (2->3), (1->4), (1->3), (1->4), (1->3) and (1->4) glycosidic linkages, respectively. It is a conjugate acid of alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc(1-) . It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , carbohydrate acid derivative .


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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@]4(O[C@@]([C@@H]([C@H](C4)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C(O)=O)O)O[C@H]5[C@H]([C@H](O)[C@@H]([C@H](C)O5)O)O)NC(=O)C)O)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)O[C@@H]7[C@H]([C@@H](O[C@@H]([C@@H]7O)CO)O[C@H]8[C@@H]([C@H](C(O[C@@H]8CO)O)NC(=O)C)O)O)NC(=O)C)O[C@H]9[C@H]([C@H](O)[C@@H]([C@H](C)O9)O)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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@]4(O[C@@]([C@@H]([C@H](C4)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C(O)=O)O)O[C@H]5[C@H]([C@H](O)[C@@H]([C@H](C)O5)O)O)NC(=O)C)O)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)O[C@@H]7[C@H]([C@@H](O[C@@H]([C@@H]7O)CO)O[C@H]8[C@@H]([C@H](C(O[C@@H]8CO)O)NC(=O)C)O)O)NC(=O)C)O[C@H]9[C@H]([C@H](O)[C@@H]([C@H](C)O9)O)O</smiles> is A glucosamine oligosaccharide comprising N-acetyl-alpha-neuraminosyl, beta-D-galactosyl, 2-acetamido-2-deoxy-3-O-(alpha-L-fucosyl)-beta-D-glucosyl, beta-D-galactosyl, 2-acetamido-2-deoxy-3-O-(alpha-L-fucosyl)-beta-D-glucosyl, beta-D-galactosyl, and 2-acetamido-2-deoxy-D-glucose joined together in sequence by (2->3), (1->4), (1->3), (1->4), (1->3) and (1->4) glycosidic linkages, respectively. Its functional parent is alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc . It is a conjugate acid of alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc(1-) . It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , carbohydrate acid derivative .


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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@]4(O[C@@]([C@@H]([C@H](C4)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C([O-])=O)O)O)NC(=O)C)O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)O[C@@H]6[C@H]([C@@H](O[C@@H]([C@@H]6O)CO)O[C@H]7[C@@H]([C@H](C(O[C@@H]7CO)O)NC(=O)C)O)O)NC(=O)C)O[C@H]8[C@H]([C@H](O)[C@@H]([C@H](C)O8)O)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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@]4(O[C@@]([C@@H]([C@H](C4)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C([O-])=O)O)O)NC(=O)C)O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)O[C@@H]6[C@H]([C@@H](O[C@@H]([C@@H]6O)CO)O[C@H]7[C@@H]([C@H](C(O[C@@H]7CO)O)NC(=O)C)O)O)NC(=O)C)O[C@H]8[C@H]([C@H](O)[C@@H]([C@H](C)O8)O)O</smiles> is A carbohydrate acid derivative anion resulting from the deprotonation of the carboxy group of alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc. The major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>[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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@]4(O[C@@]([C@@H]([C@H](C4)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C([O-])=O)O)O[C@H]5[C@H]([C@H](O)[C@@H]([C@H](C)O5)O)O)NC(=O)C)O)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)O[C@@H]7[C@H]([C@@H](O[C@@H]([C@@H]7O)CO)O[C@H]8[C@@H]([C@H](C(O[C@@H]8CO)O)NC(=O)C)O)O)NC(=O)C)O[C@H]9[C@H]([C@H](O)[C@@H]([C@H](C)O9)O)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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@]4(O[C@@]([C@@H]([C@H](C4)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C([O-])=O)O)O[C@H]5[C@H]([C@H](O)[C@@H]([C@H](C)O5)O)O)NC(=O)C)O)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)O[C@@H]7[C@H]([C@@H](O[C@@H]([C@@H]7O)CO)O[C@H]8[C@@H]([C@H](C(O[C@@H]8CO)O)NC(=O)C)O)O)NC(=O)C)O[C@H]9[C@H]([C@H](O)[C@@H]([C@H](C)O9)O)O</smiles> is A carbohydrate acid derivative anion  resulting from the deprotonation of the carboxy group of alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc. The major species at pH 7.3. Its functional parent is alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc(1-) . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>S1C=C(N2C(=O)C3=C([C@H]2C1)O[C@H]([C@@](O)(C)C3=O)CCCCC)C(=O)O</smiles> <smiles>S1C=C(N2C(=O)C3=C([C@H]2C1)O[C@H]([C@@](O)(C)C3=O)CCCCC)C(=O)O</smiles> is Paraphaeosphaeride A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@]4(O[C@@]([C@@H]([C@H](C4)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C([O-])=O)O)O)NC(=O)C)O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)O[C@@H]6[C@H]([C@@H](O[C@@H]([C@@H]6O)CO)O[C@H]7[C@@H]([C@H](C(O[C@@H]7CO)O)NC(=O)C)O)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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@]4(O[C@@]([C@@H]([C@H](C4)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C([O-])=O)O)O)NC(=O)C)O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)O[C@@H]6[C@H]([C@@H](O[C@@H]([C@@H]6O)CO)O[C@H]7[C@@H]([C@H](C(O[C@@H]7CO)O)NC(=O)C)O)O)NC(=O)C)O</smiles> is N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine(1-).  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as glucosamine oligosaccharide .


The molecule <smiles>O=CC1=C(O)C(=C(OC)C=C1CCO)CO</smiles> <smiles>O=CC1=C(O)C(=C(OC)C=C1CCO)CO</smiles> is Ustethylin A. 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)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@]4(O[C@@]([C@@H]([C@H](C4)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C([O-])=O)O)O[C@H]5[C@H]([C@H](O)[C@@H]([C@H](C)O5)O)O)NC(=O)C)O)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)O[C@@H]7[C@H]([C@@H](O[C@@H]([C@@H]7O)CO)O[C@H]8[C@@H]([C@H](C(O[C@@H]8CO)O)NC(=O)C)O)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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@]4(O[C@@]([C@@H]([C@H](C4)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C([O-])=O)O)O[C@H]5[C@H]([C@H](O)[C@@H]([C@H](C)O5)O)O)NC(=O)C)O)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)O[C@@H]7[C@H]([C@@H](O[C@@H]([C@@H]7O)CO)O[C@H]8[C@@H]([C@H](C(O[C@@H]8CO)O)NC(=O)C)O)O)NC(=O)C)O</smiles> is N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-[alpha-L-Fuc-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine(1-).  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as glucosamine oligosaccharide .


The molecule <smiles>CC(C)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=NC=N4)C5=C(C=C(C=C5)Cl)Cl</smiles> is a dioxolane that is 1,3-dioxolane which is substituted at positions 2, 2, and 4 by 2,4-dichlorophenyl, 1H-1,2,4-triazol-1-ylmethyl, and [4-(4-isopropylpiperazin-1-yl)phenoxy]methyl groups, respectively. It is a N-alkylpiperazine, a N-arylpiperazine, an aromatic ether, a dioxolane, a member of triazoles, a cyclic ketal and a dichlorobenzene.


The molecule <smiles>O[C@H]1[C@]2([C@]([C@]3([C@@]([C@@]4(C(CC3)=CC(=O)CC4)C)(C1)[H])[H])(CCC2=O)[H])C</smiles> <smiles>O[C@H]1[C@]2([C@]([C@]3([C@@]([C@@]4(C(CC3)=CC(=O)CC4)C)(C1)[H])[H])(CCC2=O)[H])C</smiles> is 12beta-hydroxyandrost-4-ene-3,17-dione. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>C1=CC(=CC=C1C(=[NH2+])N)NN=NC2=CC=C(C=C2)C(=[NH2+])N</smiles> is a carboxamidinium ion resulting from the protonation of both of the amidino groups of diminazene. The major species at pH 7.3. It has a role as an antiparasitic agent and a trypanocidal drug. It is a conjugate acid of a diminazene.


The molecule <smiles>O([C@@H]1[C@@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H](O[C@@H]([C@@H]1O)CO)O[C@@H]3[C@@H](NC(=O)C)C(O[C@@H]([C@@H]3O)CO)O)[C@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4NC(=O)C)CO</smiles> <smiles>O([C@@H]1[C@@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H](O[C@@H]([C@@H]1O)CO)O[C@@H]3[C@@H](NC(=O)C)C(O[C@@H]([C@@H]3O)CO)O)[C@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4NC(=O)C)CO</smiles> is an amino tetrasaccharide that is 2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranose in which the hydroxy group at position 2 of the central alpha-D-galactopyranosyl moiety has been glycosylated by an alpha-L-fucopyranosyl group. Its functional parent is alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-alpha-D-Galp . It is also related to or classified as acetamides , amino tetrasaccharide .


The molecule <smiles>[O-]C(=O)C(=O)CC=C</smiles> <smiles>[O-]C(=O)C(=O)CC=C</smiles> is 2-oxopent-4-enoate. Its functional parent is pent-4-enoate . It is also related to or classified as 2-oxo monocarboxylic acid anion  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)NC(=O)C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O</smiles> is a dimeric branched amino tetrasaccharide consisting of beta-D-glucuronosyl-(1->3)-N-acetyl-beta-D-glucosamine having a further beta-D-glucuronosyl-(1->3)-N-acetyl-beta-D-glucosaminyl moiety attached at the 6-position of the glucosamine. It is an amino tetrasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CC([O-])=O</smiles> <smiles>CC([O-])=O</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of acetic acid. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CC1=CC(=O)[C@@H](C1(C)C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of [(1R)-2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl]acetic acid. It derives from a [(R)-2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl]acetic acid. It is a conjugate acid of a [(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA(4-).


The molecule <smiles>CC1=CC(=NC(=C1C#N)NCCCN2CCOCC2)C</smiles> <smiles>CC1=CC(=NC(=C1C#N)NCCCN2CCOCC2)C</smiles> is 4,6-dimethyl-2-[3-(4-morpholinyl)propylamino]-3-pyridinecarbonitrile. It is also related to or classified as nitrile  . It is also related to or classified as pyridines .


The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@H]2[C@H](O)[C@@H](OC[C@H]2O)O</smiles> <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@H]2[C@H](O)[C@@H](OC[C@H]2O)O</smiles> is A beta-D-Glcp-(1->3)-D-Arap in which the carbon bearing the anomeric hydroxy group has beta configuration. Its functional parent is beta-D-glucose . Its functional parent is beta-D-arabinopyranose . It is also related to or classified as beta-D-Glcp-(1->3)-D-Arap  .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#26. It derives from an oscr#26. It is a conjugate acid of an oscr#26-CoA(4-).


The molecule <smiles>C1CC([C@]2([C@](C1)([C@@]3([C@@](CC2)([C@]4([C@]([C@@H](C3)OC(=O)C)(CC(=CC4)C(=O)[H])C)[H])C)[H])C)[H])(C)C</smiles> <smiles>C1CC([C@]2([C@](C1)([C@@]3([C@@](CC2)([C@]4([C@]([C@@H](C3)OC(=O)C)(CC(=CC4)C(=O)[H])C)[H])C)[H])C)[H])(C)C</smiles> is A scalarane sesterterpenoid with formula C26H40O3, originally isolated from the marine sponge Hyrtios erecta. It has the role of marine metabolite . It is also related to or classified as acetate ester  . It is also related to or classified as enal  . It is also related to or classified as scalarane sesterterpenoid .


The molecule <smiles>CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C)O)O</smiles> is a triterpenoid saponin that is cucurbitacin E attached to a beta-D-glucopyranosyl residue at position 2 via a glycosidic linkage. Isolated from Machilus yaoshansis it exhibits antineoplastic activity. It has a role as a plant metabolite and an antineoplastic agent. It is a cucurbitacin, a beta-D-glucoside, a monosaccharide derivative, a triterpenoid saponin, an acetate ester and a tertiary alpha-hydroxy ketone. It derives from a cucurbitacin E.


The molecule <smiles>O=C1C2=C(OC(=C1)C)C3=C(OC)C=4C(=O)C=CC4C=C3C=C2O</smiles> <smiles>O=C1C2=C(OC(=C1)C)C3=C(OC)C=4C(=O)C=CC4C=C3C=C2O</smiles> is Ligustrone A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O[C@H]1C[NH2+][C@H](C1)C([O-])=O</smiles> <smiles>O[C@H]1C[NH2+][C@H](C1)C([O-])=O</smiles> is zwitterionic form of cis-4-hydroxy-D-proline having an anionic carboxy group and a protonated amino group. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>Oc1ccc(cc1)C(=O)\C=C\c1ccccc1</smiles> <smiles>Oc1ccc(cc1)C(=O)\C=C\c1ccccc1</smiles> is A member of the class of  chalcones that is trans-chalcone substituted by a hydroxy group at position 4'. It has the role of antineoplastic agent . It has the role of anti-inflammatory agent . It is also related to or classified as chalcones  . It is also related to or classified as phenols  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O)CO)CO)CO)O)CO)O)O</smiles> is an amino tetrasaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranosyl, alpha-D-galactopyranosyl, beta-D-galactopyranosyl, and beta-D-glucopyranose units joined together in sequence by (1->3), (1->4), and (1->4) glycosidic linkages, respectively. It is an amino tetrasaccharide and a galactosamine oligosaccharide.


The molecule <smiles>CC(=CCC/C(=C/CC1=CC(=CC(=C1O)CC=C(C)C)C(=O)O)/C)C</smiles> is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted by a geranyl group at position 3 and a prenyl group at position 5. Isolated from Myrsine seguinii, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent, an antineoplastic agent and an EC 4.4.1.11 (methionine gamma-lyase) inhibitor.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC</smiles> is N-[(5R,6S,9R)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC(=CC(=C1C(=O)C)OC)C(=O)O</smiles> is a methoxybenzoic acid having a single methoxy group at the 3-position together with acetyl and methyl substituents at the 4- and 5-positions respectively. It derives from a benzoic acid. It is a conjugate acid of a macrophomate.


The molecule <smiles>C1=CC2=C(C=C(C=C2C=C1N)S(=O)(=O)O)O</smiles> is an aminonaphthalenesulfonic acid that is 2-naphthalenesulfonic acid substituted by an amino group at position 7 and a hydroxy group at position 4 respectively. It has a role as a metabolite. It is an aminonaphthalenesulfonic acid and a member of naphthols.


The molecule <smiles>CC1=CC(=NO1)NC(=O)CCC(=O)N(C2=CC=CC=C2)C(C3=CC=NC=C3)C(=O)NC4CCCC4</smiles> <smiles>CC1=CC(=NO1)NC(=O)CCC(=O)N(C2=CC=CC=C2)C(C3=CC=NC=C3)C(=O)NC4CCCC4</smiles> is N'-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(5-methyl-3-isoxazolyl)-N'-phenylbutanediamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>S(O[C@@H]1[C@@H](O)C(O[C@H]2[C@H](O)[C@@H](O)C(O[C@@H]2CO)O)O[C@@H]([C@@H]1O)CO)(O)(=O)=O</smiles> <smiles>S(O[C@@H]1[C@@H](O)C(O[C@H]2[C@H](O)[C@@H](O)C(O[C@@H]2CO)O)O[C@@H]([C@@H]1O)CO)(O)(=O)=O</smiles> is A disaccharide derivative that is 4-O-(D-galactopyranosyl)-D-glucopyranose in which the hydroxy group at position 2 of the galactopyranose moiety has been converted into the corresponding hydrogen sulfate derivative. It is also related to or classified as partially-defined glycan , oligosaccharide sulfate , disaccharide derivative .


The molecule <smiles>CCCCCCCCC(=O)OC</smiles> is a fatty acid methyl ester obtained from the formal condensation of methanol and nonanoic acid; a colourless liquid with a fruity odour, used in perfumes and flavours, and for medical research. It has a role as an epitope, a fragrance, an antifungal agent, an antinematodal drug and a plant metabolite. It derives from a methanol and a nonanoic acid.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2OC)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)O)O)O</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranose, 2-O-methyl-beta-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is an amino sugar, an amino trisaccharide and a member of acetamides.


The molecule <smiles>Oc1ccc(cc1)-c1coc2cc(O)c(O)cc2c1=O</smiles> <smiles>Oc1ccc(cc1)-c1coc2cc(O)c(O)cc2c1=O</smiles> is A hydroxyisoflavone that is daidzein bearing an additional hydroxy substituent at position 6. It has the role of metabolite . It has the role of EC 1.14.18.1 (tyrosinase) inhibitor . It has the role of anti-inflammatory agent . It has the role of PPARalpha agonist . It has the role of PPARgamma agonist . It has the role of antimutagen . Its functional parent is daidzein . It is also related to or classified as 7-hydroxyisoflavones  .


The molecule <smiles>B([C@@H]1CCCN1C(=O)[C@@H]2CCCN2)(O)O</smiles> is an N-acylpyrrolidine obtained by formal condenstion of the carboxy group of L-proline and the secondary amino group of (R)-pyrrolidine-2-carboxylic acid. It has a role as an EC 3.4.* (hydrolases acting on peptide bond) inhibitor. It is a member of boronic acids, a N-acylpyrrolidine and a L-proline derivative.


The molecule <smiles>C1CC(=NC1)NC2=NN=C(O2)C3=CC=CO3</smiles> <smiles>C1CC(=NC1)NC2=NN=C(O2)C3=CC=CO3</smiles> is N-(3,4-dihydro-2H-pyrrol-5-yl)-5-(2-furanyl)-1,3,4-oxadiazol-2-amine. It is also related to or classified as pyrroline  . It is also related to or classified as furans , 1,3,4-oxadiazoles .


The molecule <smiles>C(CCC(=O)[O-])C/C(=C/C(=O)[O-])/C(=O)[O-]</smiles> is a tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of cis-trihomoaconitic acid; major species at pH 7.3. It is a conjugate base of a cis-trihomoaconitic acid.


The molecule <smiles>O=C1OC2=C(C=CC(=C2C)O[C@@H]3OC([C@H](OC)[C@H]([C@H]3O)OC(=O)N)(C)C)C(=C1NC(=O)C4=CC5=C(OC(C)(C)C(C5)O)C=C4)O</smiles> <smiles>O=C1OC2=C(C=CC(=C2C)O[C@@H]3OC([C@H](OC)[C@H]([C@H]3O)OC(=O)N)(C)C)C(=C1NC(=O)C4=CC5=C(OC(C)(C)C(C5)O)C=C4)O</smiles> is Coumabiocin D.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>C1=CC=C2C(=C1)C=CC3=C2C4=C(C=C3)C=CC(=C4)O</smiles> is a hydroxybenzo[c]phenanthrene that is benzo[c]phenanthrene in which the hydrogen at position 2 has been replaced by a hydroxy group. A metabolite of benzo[c]phenanthrene and a weak xenoestrogen. It has a role as a xenobiotic metabolite and a xenoestrogen.


The molecule <smiles>CC1=CC=CC(=C1)C(=O)N[C@@H](C(C)C)C(=O)OCC2=CC(=O)N3C4=CC=CC=C4SC3=N2</smiles> <smiles>CC1=CC=CC(=C1)C(=O)N[C@@H](C(C)C)C(=O)OCC2=CC(=O)N3C4=CC=CC=C4SC3=N2</smiles> is (2S)-3-methyl-2-[[(3-methylphenyl)-oxomethyl]amino]butanoic acid (4-oxo-2-pyrimido[2,1-b][1,3]benzothiazolyl)methyl ester. It is also related to or classified as secondary carboxamide  .


The molecule <smiles>CC12CC3CC(C1)(CC(C3)(C2)N)C</smiles> is a primary aliphatic amine that is the 3,5-dimethyl derivative of 1-aminoadamantane. A low to moderate affinity uncompetitive (open-channel); NMDA receptor antagonist which binds preferentially to the NMDA receptor-operated cation channels. It has a role as a dopaminergic agent, an antiparkinson drug, a NMDA receptor antagonist, a neuroprotective agent and an antidepressant. It is a member of adamantanes and a primary aliphatic amine. It is a conjugate base of a memantinium(1+). It derives from a hydride of an adamantane.


The molecule <smiles>CCCCCCCCCCCC[N+](C)(C)CCCS(O)(=O)=O</smiles> <smiles>CCCCCCCCCCCC[N+](C)(C)CCCS(O)(=O)=O</smiles> is A quaternary ammonium ion resulting from the addition of a methyl group to the tertiary amino group of 3-[dodecyl(methyl)amino]propane-1-sulfonic acid. It is a conjugate acid of lauryl sulfobetaine . It is also related to or classified as quaternary ammonium ion  .


The molecule <smiles>COC(=O)[C@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)OC[C@H]([C@@H]2[C@@H]([C@@H](C[C@@](O2)(C(=O)O)OCC=C)O)O)O</smiles> is a disaccharide derivative consisting of two 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units joined via an alpha-(2->8)-linkage with an O-allyl group at the anomeric centre and with the carboxy group of the residue at the non-reducing end methyl-esterified. It is a disaccharide derivative, a glycoside, a methyl ester and a dicarboxylic acid monoester. It is a conjugate acid of an alpha-Kdo1Me-(2->8)-alpha-Kdo-OAll(1-).


The molecule <smiles>O=C1OC(NC(=O)/C=C/C)=CC=C2N1C[C@H]2O</smiles> <smiles>O=C1OC(NC(=O)/C=C/C)=CC=C2N1C[C@H]2O</smiles> is Azetidomonamide A. It is also related to or classified as organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC([O-])=O)C([O-])=O</smiles> is the conjugate base of S-formylglutathione having anionic carboxy groups and a protonated primary amino group. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as S-acylglutathionate(1-)  . It is also related to or classified as peptide anion .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O</smiles> is a branched amino trisaccharide consisting of two alpha-L-rhamnose residues [linked (1->2); one at the reducing end] with a single N-acetyl beta-D-glucosaminyl residue linked (1->3) to the reducing-end rhamnose.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C(=C5)OC)O)OC)O)CO)O)O)O)O)O</smiles> is a glycosyloxyflavone that is 3',5'-di-O-methyltricetin (tricin) in which the phenolic hydrogen at position 7 has been replaced by a neohesperidosyl group. It has a role as a plant metabolite. It is a neohesperidoside, a dihydroxyflavone, a dimethoxyflavone, a glycosyloxyflavone and a polyphenol. It derives from a 3',5'-di-O-methyltricetin.


The molecule <smiles>C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O</smiles> <smiles>C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O</smiles> is 3alpha,11beta-Dihydroxy-5alpha-androstane-17-one. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>C[C@@H]1[C@]2(C[C@H]([C@@H](C([C@@H]2CC[C@@]1(CC3=C[C@]4(CCC[C@@]([C@H]4C=C3)(C)C(=O)O)C)C(=O)C)(C)C)O)O)C</smiles> is a triterpenoid isolated from whole plants of Geum japonicum and has been shown to exhibit inhibitory activity against HIV-1 protease. It has a role as a metabolite and a HIV protease inhibitor. It is a triterpenoid, a secondary alcohol, a methyl ketone and a monocarboxylic acid.


The molecule <smiles>CC(=O)N[C@@H](CCCNC(=O)C[C@H](CCCNC(=O)C[C@H](CCCN)N)N)CC(=O)N[C@@H]1[C@@H]([C@H]([C@H](O[C@H]1NC2=N[C@H]3[C@H](N2)[C@@H](CNC3=O)O)CO)OC(=O)N)O</smiles> is an amino sugar. It has a role as a metabolite. It is a conjugate base of a N(beta)-acetylstreptothricin D(4+).


The molecule <smiles>C[C@H]1\C=C\C=C(C)/C(=O)NC2=CC(=O)c3c(C2=O)c(O)c(C)c(O)c3C(=O)\C(C)=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O</smiles> <smiles>C[C@H]1\C=C\C=C(C)/C(=O)NC2=CC(=O)c3c(C2=O)c(O)c(C)c(O)c3C(=O)\C(C)=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O</smiles> is 34a-Deoxy-rifamycin W. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1COCCC1C(=O)N2[C@H]([C@@H]([C@H]2C#N)C3=CC=C(C=C3)C#CC4=CC(=CC=C4)F)CO</smiles> <smiles>C1COCCC1C(=O)N2[C@H]([C@@H]([C@H]2C#N)C3=CC=C(C=C3)C#CC4=CC(=CC=C4)F)CO</smiles> is (2S,3R,4R)-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-[4-oxanyl(oxo)methyl]-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C(C(C(=O)O)[NH3+])[Se]</smiles> is an alpha-amino-acid cation resulting from the protonation of the amino group of selenocysteine. It is a conjugate acid of a selenocysteine.


The molecule <smiles>CC1=C(C=C(C=C1)NC(=O)C2=C(N=NS2)C)Cl</smiles> is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 4-methyl-1,2,3-thiadiazole-5-carboxylic acid with the amino group of 3-chloro-4-methylaniline. It is a fungicide used particularly for the control of fungal diseases in rice. It has a role as an antifungal agrochemical. It is a monocarboxylic acid amide, a member of monochlorobenzenes, a member of thiadiazoles, an organosulfur compound and an anilide fungicide.


The molecule <smiles>C(=C\\C(=O)[O-])\\C=C/C(=O)[O-]</smiles> is a muconate that is the conjugate base of (2Z,4Z)-5-carboxypenta-2,4-dienoate. It has a role as a bacterial xenobiotic metabolite. It is a conjugate base of a (2Z,4Z)-5-carboxypenta-2,4-dienoate.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[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](CO6)O)O)O)O)NC(=O)C)O)O)O</smiles> is a branched amino hexasaccharide consisting of a GlcNAc residue at the reducing end with a Man-alpha(1->6)-[Xyl-beta(1->2)]-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage and a Fuc residue attached via an alpha-(1->3)-linkage. It has a role as a carbohydrate allergen.


The molecule <smiles>C1=CC(=CC=C1N=NC2=CC(=C(C=C2)N=NC3=C(C=C4C=C(C=CC4=C3O)NC(=O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=C(C=C(C=C7)N=NC8=CC=C(C=C8)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of Sirius red F3B (acid form). It is a conjugate base of a Sirius red F3B (acid form).


The molecule <smiles>CC(O)C(C)C(=O)OCc1ccccc1</smiles> <smiles>CC(O)C(C)C(=O)OCc1ccccc1</smiles> is A fatty acid ester obtained by the formal condensation of hydroxy group of benzyl alcohol with the carboxy group of 3-hydroxy-2-methylbutanoic acid. Its functional parent is 3-hydroxy-2-methylbutanoic acid . It is also related to or classified as fatty acid ester  . It is also related to or classified as benzyl ester .


The molecule <smiles>C1CCN(CC1)C(C2=CC=CC=N2)C3=CC(=C4C=CC=NC4=C3O)Cl</smiles> <smiles>C1CCN(CC1)C(C2=CC=CC=N2)C3=CC(=C4C=CC=NC4=C3O)Cl</smiles> is 5-chloro-7-[1-piperidinyl(2-pyridinyl)methyl]-8-quinolinol.  It is also related to or classified as organochlorine compound  . It is also related to or classified as quinolines .


The molecule <smiles>CC(=O)OC1=CC=C(C=C1)C(=O)NCCC2=CC=CC=C2</smiles> <smiles>CC(=O)OC1=CC=C(C=C1)C(=O)NCCC2=CC=CC=C2</smiles> is acetic acid [4-[oxo-(2-phenylethylamino)methyl]phenyl] ester. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>C/C(=C\\C=C\\C(C)(C)O)/C=C/C(=O)/C(=C/1\\C(=O)C[C@@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@H]([C@]3(C)C(=O)[O-])OC(=O)C)C)C)/C</smiles> is a dioxo monocarboxylic acid anion obtained by the deprotonation of the carboxylic group of globostellatic acid A. It is a conjugate base of a globostellatic acid A.


The molecule <smiles>CCCCC/C=C\\C/C=C\\CC1C(O1)C/C=C\\CCCC(=O)NCCO</smiles> is an N-(polyunsaturated fatty acyl)ethanolamine obtained by formal epoxidation across the 8,9-double bond of anandamide. It has a role as a human xenobiotic metabolite. It is a N-(long-chain-acyl)ethanolamine, a N-(polyunsaturated fatty acyl)ethanolamine, an endocannabinoid and an epoxide. It derives from an anandamide and an 8,9-EET.


The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1CC2=CC=CC=C2)CCC(=O)NCCC3=CC=CC=C3</smiles> <smiles>O=C1N[C@H](C(=O)N[C@H]1CC2=CC=CC=C2)CCC(=O)NCCC3=CC=CC=C3</smiles> is 3-[(2S,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]-N-(2-phenylethyl)propanamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O[C@@H]([C@H]1O)CO)O[C@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO</smiles> <smiles>O([C@@H]1[C@H](O)[C@@H](O[C@@H]([C@H]1O)CO)O[C@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO</smiles> is A mannotriose consisting of an alpha-D-mannopyranose residue and two beta-D-mannopyranose residues joined in sequence by (1->3) and (1->2) glycosidic bonds. Its functional parent is beta-D-Manp-(1->2)-beta-D-Manp . Its functional parent is alpha-D-Manp-(1->3)-beta-D-Manp . It is also related to or classified as mannotriose .


The molecule <smiles>O([C@H]1[C@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@@H](NC(=O)C)C(O[C@@H]1CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)[C@H]3O)CO</smiles> <smiles>O([C@H]1[C@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@@H](NC(=O)C)C(O[C@@H]1CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)[C@H]3O)CO</smiles> is an amino tetrasaccharide consisting that is alpha-L-fucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose in which the 2-acetaminoglucopyranose moiety has been glycosylated at position 3 by an alpha-L-fucopyranosyl group. Its functional parent is alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-D-GlcpNAc . It is also related to or classified as amino tetrasaccharide .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O</smiles> is a lysophosphatidylinositol 18:1(1-) obtained by deprotonation of the phosphate OH group of 1-oleoyl-sn-glycero-3-phospho-D-myo-inositol; major species at pH 7.3. It is a lysophosphatidylinositol 18:1(1-) and a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-). It is a conjugate base of a 1-oleoyl-sn-glycero-3-phospho-D-myo-inositol.


The molecule <smiles>O1C(C2=C(C1)C3[C@](CC2)(C4=C(C(=C(C=C4O)C(C)C)O)C(C3)=O)C)=O</smiles> <smiles>O1C(C2=C(C1)C3[C@](CC2)(C4=C(C(=C(C=C4O)C(C)C)O)C(C3)=O)C)=O</smiles> is A tetracyclic diterpenoid with formula C20H22O5, originally isolated from the dried root outer bark of Tripterygium hypoglaucum. It has the role of plant metabolite .  It is also related to or classified as gamma-lactone  . It is also related to or classified as benzenediols , cyclic ketone , tetracyclic diterpenoid .


The molecule <smiles>O([C@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)CCC(CCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C)=O</smiles> <smiles>O([C@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)CCC(CCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C)=O</smiles> is an alpha-D-glucoside that is (27R)-1,27-dihydroxyoctacosan-3-one on which the hydroxyl hydrogen at position 1 has been replaced by an alpha-D-glucosyl residue. It has the role of marine metabolite . It is also related to or classified as ketone  . It is also related to or classified as alpha-D-glucoside  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O</smiles> is a kaempferol O-glucuronide that is kaempferol with a beta-D-glucosiduronic acid residue attached at the 5-position. It has a role as a metabolite. It is a kaempferol O-glucuronide and a trihydroxyflavone.


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C</smiles> is 2-methoxy-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[N+]1=C2C=CC=C(C2=NC3=CC=CC=C31)O</smiles> is an organic cation resulting from the protonation of pyocyanin. It is a member of phenazines and an organic cation. It is a conjugate acid of a pyocyanine.


The molecule <smiles>C[C@@]12CCC[C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C=O)(C)C(=O)O</smiles> is a C20-gibberellin that is gibberellin A12 in which the carboxy group at position 10 has been reduced to the corresponding aldehyde. It is a C20-gibberellin and an aldehyde. It derives from a gibberellin A12. It is a conjugate acid of a gibberellin A12 aldehyde(1-).


The molecule <smiles>C1CC(=CC(=O)C1)NC2=CC=CC=C2C#N</smiles> <smiles>C1CC(=CC(=O)C1)NC2=CC=CC=C2C#N</smiles> is 2-[(3-oxo-1-cyclohexenyl)amino]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as benzenes .


The molecule <smiles>CC1=CC=C(C=C1)N2C(=O)C3C4C=CC(C3C2=O)(O4)CNC(=S)N5CCN(CC5)C6=CC=CC=C6</smiles> <smiles>CC1=CC=C(C=C1)N2C(=O)C3C4C=CC(C3C2=O)(O4)CNC(=S)N5CCN(CC5)C6=CC=CC=C6</smiles> is N-[[2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-octahydro-1H-4,7-epoxyisoindol-4-yl]methyl]-4-phenyl-1-piperazinecarbothioamide. Its functional parent is delta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC1(C=CC2=C(C=CC(=C2O1)C3COC4=C(C3=O)C=CC(=C4)O)O)C</smiles> is a hydroxyisoflavanone that is 2,3-dihydro-2'H,4H-3,8'-bichromen-4-one substituted by hydroxy groups at positions 5' and 7 and geminal methyl groups at position 2'. Isolated from the roots of Erythrina lysistemon, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a polyphenol and a hydroxyisoflavanone.


The molecule <smiles>COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC</smiles> <smiles>COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC</smiles> is A monomethoxybenzene compound having a 3-methoxypropoxy group at the 2-position and a multi-substituted branched alkyl substituent at the 4-position. It has the role of antihypertensive agent .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as monomethoxybenzene .


The molecule <smiles>O([C@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)CO)CCC(CCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C)=O</smiles> <smiles>O([C@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)CO)CCC(CCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C)=O</smiles> is an alpha-D-glucoside that is (27R)-1,27-dihydroxyoctacosan-3-one on which the hydroxyl hydrogen at position 1 has been replaced by an alpha-D-mannosyl residue. It has the role of marine metabolite . It is also related to or classified as ketone  . It is also related to or classified as alpha-D-mannoside  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)O)O)O)O)O)O)O)CO)O)O</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, alpha-D-mannopyranose and beta-D-mannopyranose residues joined in sequence by (1->6) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->6)-alpha-D-Manp and an alpha-D-Manp-(1->6)-beta-D-Manp.


The molecule <smiles>O1[C@@H]([C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](O)[C@@H]1O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CO)O)CO</smiles> <smiles>O1[C@@H]([C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](O)[C@@H]1O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CO)O)CO</smiles> is A trisaccharide consisting of beta-D-galactopyranose, beta-D-galactopyranose and alpha-D-glucopyranose residues joined in sequence by (1->4) glycosidic linkages. Its functional parent is alpha-lactose . It is also related to or classified as trisaccharide .


The molecule <smiles>CC(CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O)O</smiles> is a tricarboxylic acid that consists of 1,4,7,10-tetraazacyclododecane bearing three carboxymethyl substituents at positions 1, 4 and 7 as well as a 2-hydroxypropyl group at position 10. It is a conjugate acid of a HP-DO3A(3-). It derives from a hydride of a 1,4,7,10-tetraazacyclododecane.


The molecule <smiles>O1C(C2=CC=3OCOC3C(OC)=C2)=C(OC)C(=O)C4=C1C=C(OC)C=C4</smiles> <smiles>O1C(C2=CC=3OCOC3C(OC)=C2)=C(OC)C(=O)C4=C1C=C(OC)C=C4</smiles> is Kanugin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CN)O)O)N)O)O)N</smiles> is a tetracyclic antibacterial agent derived from neomycin, being a glycoside ester of neamine and neobiosamine C. It is a conjugate base of a neomycin C(6+).


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)CO[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)CO[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose consisting of alpha-D-glucopyranose, beta-D-glucopyranose and D-glucopyranose residues joined in sequence by (1->6) glycosidic bonds. Its functional parent is gentiobiose . It is also related to or classified as glucotriose .


The molecule <smiles>CN(C)C=C1C(=O)OC(=N1)C2=CC3=C(C=C2)OCO3</smiles> <smiles>CN(C)C=C1C(=O)OC(=N1)C2=CC3=C(C=C2)OCO3</smiles> is 2-(1,3-benzodioxol-5-yl)-4-(dimethylaminomethylidene)-5-oxazolone. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[Se]CC[C@@H](C(=O)O)N</smiles> is the L-enantiomer of selenomethionine. It is an enantiomer of a D-selenomethionine. It is a tautomer of a L-selenomethionine zwitterion.


The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O)[C@@H](CO)O)O)OP(=O)(O)O</smiles> is an aldooctose phosphate that is the 4-O-phosphono derivative of 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid. It derives from a 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid.


The molecule <smiles>O([C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)CO)[C@@H]2[C@@H](O)C(OC[C@H]2O)O</smiles> <smiles>O([C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)CO)[C@@H]2[C@@H](O)C(OC[C@H]2O)O</smiles> is A disaccharide that is D-xylopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-galactopyranoside. Its functional parent is D-xylopyranose . It is also related to or classified as beta-D-galactoside  .  It is also related to or classified as glycoside  . It is also related to or classified as glycosylxylose .


The molecule <smiles>C[C@H]1C[C@@H]2CCCCCCCC3=CC=C([C@H]2[C@]4(O1)[C@H](CC(=N4)C5=CC=CN5)OC)N3</smiles> is a macrocycle isolated from a marine sediment-derived actinomycete, Streptomyces sp. A stereoisomer of marineosin A, it exhibits cytotoxicity against colon tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is an azaspiro compound, an ether, a macrocycle, an oxaspiro compound and a member of pyrroles.


The molecule <smiles>CC1=NC=C(C(=N1)N)C[NH3+]</smiles> is the ammonium ion formed from 4-amino-5-aminomethyl-2-methylpyrimidine by protonation of the primary amino group; principle microspecies at pH 7.3. It is a conjugate acid of a 4-amino-5-aminomethyl-2-methylpyrimidine.


The molecule <smiles>COc1ccc(cc1)-c1cc(=O)c2c(OC)c(OC)c(OC)cc2o1</smiles> <smiles>COc1ccc(cc1)-c1cc(=O)c2c(OC)c(OC)c(OC)cc2o1</smiles> is A tetramethoxyflavone that is the tetra-O-methyl derivative of  scutellarein. It has the role of antimutagen . It has the role of plant metabolite . Its functional parent is scutellarein . It is also related to or classified as tetramethoxyflavone .


The molecule <smiles>C1=CC(=C(C(=C1)O)C(=O)O)O</smiles> is a dihydroxybenzoic acid having the two hydroxy groups at the C-2 and C-6 positions. It has a role as a metabolite. It is a conjugate acid of a 2,6-dihydroxybenzoate.


The molecule <smiles>CC1=CC(=C(C=C1)C(=O)OCC(=O)NC2=CC=CC=C2Cl)O</smiles> <smiles>CC1=CC(=C(C=C1)C(=O)OCC(=O)NC2=CC=CC=C2Cl)O</smiles> is 2-hydroxy-4-methylbenzoic acid [2-(2-chloroanilino)-2-oxoethyl] ester. Its functional parent is salicylic acid . It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>C[C@]12CC[C@H]([C@H]([C@@H]1CCC2=O)CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)OP(=O)([O-])[O-])O)O</smiles> is an acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoyl-CoA.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)NCC(=O)O</smiles> is an N-acylglycine in which the acyl group is specified as hexadecanoyl (palmitoyl). It has a role as a marine metabolite and a human metabolite. It is a fatty amide and a N-acylglycine 16:0. It derives from a hexadecanoic acid. It is a conjugate acid of a N-hexadecanoylglycinate.


The molecule <smiles>CC1=CC=C(C=C1)NC(=O)COC2=C(C=C(C=C2)C=NNC(=O)C3=CN=CC=C3)OC</smiles> <smiles>CC1=CC=C(C=C1)NC(=O)COC2=C(C=C(C=C2)C=NNC(=O)C3=CN=CC=C3)OC</smiles> is N-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-pyridinecarboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>CC1(CC2=C(CO1)SC3=NC(=NC(=C23)N)SCCN(C)C)C</smiles> <smiles>CC1(CC2=C(CO1)SC3=NC(=NC(=C23)N)SCCN(C)C)C</smiles> is 2-[2-(dimethylamino)ethylthio]-6,6-dimethyl-5,8-dihydropyrano[4,5]thieno[1,2-c]pyrimidin-4-amine. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>COC1=CC(=CC(=C1O[C@@H](CO)[C@H](C2=CC(=C(C=C2)O)OC)O)OC)C(=O)O</smiles> is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a neolignan, a dimethoxybenzene, a member of phenols, a member of benzoic acids, a primary alcohol and a secondary alcohol.


The molecule <smiles>CC12C=C(C(=O)C(=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O)OC</smiles> is an organic heterotricyclic compound that is 2,4a-dihydro-6H-benzo[c]chromen-6-one substituted by hydroxy groups at positions 1 and 7, an oxo group at position 2, methoxy groups at positions 3 and 9, and a methyl group at position 4a. It is isolated from Hyalodendriella species. It has a role as an antifungal agent, a fungal metabolite and an antimicrobial agent. It is a delta-lactone, an aromatic ether, an organic heterotricyclic compound, an organic hydroxy compound, an enol ether, an enol and a benzochromene. It derives from a 6H-dibenzo[b,d]pyran-6-one.


The molecule <smiles>O=C(OC[C@H](O)[C@@H](O)CO)C1=C(O)C=C(C)C=C1O</smiles> <smiles>O=C(OC[C@H](O)[C@@H](O)CO)C1=C(O)C=C(C)C=C1O</smiles> is Roccellatol. Its functional parent is salicylic acid . It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>O1[C@@H]([C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](O)[C@H]1O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O)CO</smiles> <smiles>O1[C@@H]([C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](O)[C@H]1O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O)CO</smiles> is A trisaccharide consisting of beta-D-galactopyranose, alpha-D-galactopyranose and beta-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. Its functional parent is alpha-D-Galp-(1->4)-beta-D-Glcp . Its functional parent is beta-D-Galp-(1->4)-alpha-D-Galp . It is also related to or classified as trisaccharide .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 20 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>CC(C)CCO</smiles> is an primary alcohol that is butan-1-ol in which a hydrogen at position 3 has been replaced by a methyl group. It has a role as a xenobiotic metabolite, a Saccharomyces cerevisiae metabolite and an antifungal agent. It is a primary alcohol, a volatile organic compound and an alkyl alcohol. It derives from a hydride of an isopentane.


The molecule <smiles>O=C(O)[C@H](CC1=CC=CC=C1)CC(=O)[C@@H](C(=O)[C@@H](N=C(N)N)CCCN=C(N)N)CC2=CC=CC=C2</smiles> <smiles>O=C(O)[C@H](CC1=CC=CC=C1)CC(=O)[C@@H](C(=O)[C@@H](N=C(N)N)CCCN=C(N)N)CC2=CC=CC=C2</smiles> is Ketomemicin B3. It is also related to or classified as benzenes , organic amino compound .


The molecule <smiles>C1=C(C=C(C(=C1O)[O-])O)C2=C(C=C3C(=CC(=O)C=C3O2)O)O</smiles> is an organic anion obtained by selective deprotonation of the 3- and 5-hydroxy groups of delphinidin; major species at pH 7.3. It has a role as an antineoplastic agent, a biological pigment and a plant metabolite. It is a conjugate base of a delphinidin.


The molecule <smiles>[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCCC(O)=O)C(O)=O</smiles> <smiles>[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCCC(O)=O)C(O)=O</smiles> is (7R)-7-(4-carboxybutanamido)cephalosporanic acid. Its functional parent is cephalosporanic acid . It is a conjugate acid of (7R)-7-(4-carboxylatobutanamido)cephalosporanate . It is also related to or classified as cephalosporin  .


The molecule <smiles>C[NH+]1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3</smiles> is an ammonium ion that is the conjugate acid of atropine arising from protonation of the tertiary amino group; major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate acid of a tropan-3alpha-yl 3-hydroxy-2-phenylpropanoate.


The molecule <smiles>O1N=C(CC1(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)O</smiles> <smiles>O1N=C(CC1(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)O</smiles> is an isoxazoline that is 4,5-dihydro-1,2-oxazole-3-carboxylic acid in which both of the hydrogens at position 5 have been replaced by phenyl groups. It is used (particularly as its ethyl ester, known as isoxadifen-ethyl, as a herbicide safener, especially in conjunction with the herbicides fenoxaprop-P-ethyl and iodosulfuron-methyl-sodium. It has the role of herbicide safener . It is also related to or classified as monocarboxylic acid , isoxazoline .


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@@H](O)[C@H](OC(O)[C@@H]2O)CO)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@@H](O)[C@H](OC(O)[C@@H]2O)CO)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and D-galactopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds. Its functional parent is beta-D-GlcpNAc-(1->3)-D-Galp . Its functional parent is beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc . It is also related to or classified as acetamides , glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>CC(C)C1=CC(=CC(=C1NC(=S)NC(C)(C)C)C(C)C)OC2=CC=CC=C2</smiles> is an aromatic ether that is 1,3-diisopropyl-5-phenoxybenzene in which the hydrogen atom at position 2 is substituted by a (tert-butylcarbamothioyl)nitrilo group. An agricultural proinsecticide which is used to control mites, aphids and whitefly in cotton. It has a role as an oxidative phosphorylation inhibitor and a proinsecticide. It is a thiourea acaricide, a thiourea insecticide and an aromatic ether. It derives from a diphenyl ether.


The molecule <smiles>CCN1C(=CC=NC1=O)N</smiles> is a pyrimidone that is cytosine substituted by an ethyl group at position 3. It has a role as a metabolite. It is an aminopyrimidine and a pyrimidone. It derives from a cytosine.


The molecule <smiles>CC(C)(C)OC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)C1=C(NC=N1)C(=O)N(C)CC2=CC=CC=C2</smiles> <smiles>CC(C)(C)OC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)C1=C(NC=N1)C(=O)N(C)CC2=CC=CC=C2</smiles> is (2S)-2-[[[5-[[methyl-(phenylmethyl)amino]-oxomethyl]-1H-imidazol-4-yl]-oxomethyl]amino]-6-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]hexanoic acid tert-butyl ester. It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as tert-butyl ester  .


The molecule <smiles>CC1=CC(=C(C2=C1C(=O)C3=C(C(=C(C(=C3O2)Cl)O)Cl)O)Cl)O</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 6, chloro groups at positions 2, 4 and 5 and a methyl group at position 8. It has been isolated from the lichen, Lecanora iseana. It has a role as a lichen metabolite. It is a member of xanthones, a polyphenol and an organochlorine compound.


The molecule <smiles>CC(CO)C(=O)[O-]</smiles> is a hydroxy monocarboxylic acid anion. It has a role as a human metabolite. It derives from a propionate. It is a conjugate base of a 3-hydroxyisobutyric acid.


The molecule <smiles>O=[N+]([O-])C1=C2C(NC=C2C[C@@H]3N(C(=O)[C@](O)(CC4=CC=CC=C4)N(C3=O)C)C)=CC=C1</smiles> <smiles>O=[N+]([O-])C1=C2C(NC=C2C[C@@H]3N(C(=O)[C@](O)(CC4=CC=CC=C4)N(C3=O)C)C)=CC=C1</smiles> is Thaxtomin B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion arising from deprotonation of both phosphate OH groups of D-fructose 6-phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a keto-D-fructose 6-phosphate.


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O)N</smiles> <smile>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O)N</smiles> is an aminoglycoside sulfate salt resulting from the reaction of ribostamycin  with sulfuric acid. It has the role of antimicrobial agent . It has the role of antibacterial agent . It has the role of antibacterial drug . It is also related to or classified as aminoglycoside sulfate salt , aminoglycoside .


The molecule <smiles>C1=CC(=CC=C1CC(=O)[O-])O</smiles> is a monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of 4-hydroxyphenylacetic acid. It has a role as a human metabolite, a fungal metabolite and a plant metabolite. It derives from an acetate. It is a conjugate base of a 4-hydroxyphenylacetic acid.


The molecule <smiles>C[C@@]1([C@@H](C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5[C@@]([C@@H](C(=N5)C=C1[N-]2)CCC(=O)[O-])(C)CC(=O)[O-])CC(=O)[O-])CCC(=O)[O-])C(=C3CC(=O)[O-])CCC(=O)[O-])CCC(=O)[O-])CC(=O)[O-].[Ni]</smiles> is a cyclic tetrapyrrole anion obtained by deprotonation of the carboxy groups of nickel-sirohydrochlorin; major species at pH 7.3. It is a conjugate base of a nickel-sirohydrochlorin.


The molecule <smiles>O1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C1</smiles> <smiles>O1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C1</smiles> is an L-lysopyranose in which the anomeric centre has alpha- configuration. It is also related to or classified as L-lyxopyranose  .


The molecule <smiles>O1N=C(CC1(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)OCC</smiles> <smiles>O1N=C(CC1(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)OCC</smiles> is an isoxazoline that is the ethyl ester of isoxadifen. It is used as a herbicide safener, especially in conjunction with the herbicides fenoxaprop-P-ethyl and iodosulfuron-methyl-sodium. It is not approved for use within the European Union. It has the role of herbicide safener . It has the role of agrochemical . Its functional parent is isoxadifen . It is also related to or classified as ethyl ester  . It is also related to or classified as isoxazoline .


The molecule <smiles>O([C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@H]2[C@H](O)C(OC[C@H]2O)O</smiles> <smiles>O([C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@H]2[C@H](O)C(OC[C@H]2O)O</smiles> is A disaccharide consisting of alpha-D-glucopyranose and D-arabinopyranose residues joined in sequence by a (1->3) glycosidic bond. Its functional parent is alpha-D-glucose . Its functional parent is D-arabinopyranose . It is also related to or classified as glycosylarabinose .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino heptasaccharide comprising a linear tetrasaccharide unit of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and D-glucose residues linked in a (1->4), (1->6 and (1->4) sequence, with an alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl trisaccharide unit linked (1->3) to the galactose residue proximal to the reducing end. It is also related to or classified as glucosamine oligosaccharide , amino heptasaccharide .


The molecule <smiles>C[C@H]1C=C[C@@H](O1)[C@@H](C(=O)O)N</smiles> is a non-proteinogenic L-alpha-amino acid that is L-alanine in which the methyl group is replaced by a (2R,5S)-5-methyl-2,5-dihydrofuran-2-yl moiety. It has a role as an antimicrobial agent, a bacterial metabolite and an antibacterial agent. It is a dihydrofuran and a non-proteinogenic L-alpha-amino acid.


The molecule <smiles>CC1=C(C(=O)C2=C([C@]3([C@@H]4[C@@H](N4C)CN3C2=C1[O-])O)COC(=O)N)O</smiles> is an organic anion obtained by removal of the acidic proton from position 8 of 7-demethylmitomycin B. It is a conjugate base of a 7-demethylmitomycin B. It is a conjugate acid of a 7-demethylmitomycin B(2-).


The molecule <smiles>C12C(C3C1NC(N=C3N)=O)C(=NC(N2)=O)N</smiles> <smiles>C12C(C3C1NC(N=C3N)=O)C(=NC(N2)=O)N</smiles> is A member of the class of cyclobutadipyrimidines that is 1,4a,4b,8,8a,8b-hexahydrocyclobuta[1,2-d:4,3-d']dipyrimidine-2,7-dione carrying two additional amino substituents at positions 4 and 5. It has the role of Mycoplasma genitalium metabolite . It is also related to or classified as cyclobutadipyrimidine .


The molecule <smiles>CN1C=NC=C1CC(=O)O</smiles> is an imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 1-methylimidazol-5-yl group. It has a role as a metabolite.


The molecule <smiles>[NH3+]CCCC([O-])=O</smiles> <smiles>[NH3+]CCCC([O-])=O</smiles> is zwitterionic form of gamma-aminobutyric acid having an anionic carboxy group and a protonated amino group. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C[C@@H]1[C@@H]2CCC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)C)C</smiles> is a sesquiterpene lactone that is (3R,3aS,9aS,9bS)-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione carrying three additional methyl substituents at positions 3, 6 and 9. It has a role as a plant metabolite and a nitric oxide synthase activator. It is an azulenofuran and a sesquiterpene lactone.


The molecule <smiles>CC(N)C(O)=O</smiles> <smiles>CC(N)C(O)=O</smiles> is an alpha-amino acid that consists of propionic acid bearing an amino substituent at position 2. It has the role of fundamental metabolite . Its functional parent is propionic acid . It is a conjugate acid of alaninate . It is also related to or classified as alpha-amino acid  .


The molecule <smiles>CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1</smiles> <smiles>CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1</smiles> is A member of the class of 3-(3,4-substituted-phenyl)-1,1-dimethylureas that is urea in which both of the hydrogens attached to one nitrogen are substituted by methyl groups, and one of the hydrogens attached to the other nitrogen is substituted by a 3,4-dichlorophenyl group. It has the role of urea herbicide . It has the role of mitochondrial respiratory-chain inhibitor . It has the role of photosystem-II inhibitor . It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as 3-(3,4-substituted-phenyl)-1,1-dimethylurea  . It is also related to or classified as dichlorobenzene  .


The molecule <smiles>CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> <smiles>CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is A methyladenosine compound with one methyl group attached to N(6) of the adenine nucleobase. It is also related to or classified as methyladenosine .


The molecule <smiles>CCC(C(=O)O)N</smiles> is an alpha-amino acid that is butyric acid bearing a single amino substituent located at position 2. It has a role as a human metabolite. It is a monocarboxylic acid and a non-proteinogenic alpha-amino acid. It derives from a butyric acid. It is a conjugate acid of an alpha-aminobutyrate.


The molecule <smiles>N1(C[C@@H](O[C@@H](C1)C)C)C2=NC=NC(=C2)C3=NNC4=C3C=C(C=C4)OC5(C)CC5</smiles> <smiles>N1(C[C@@H](O[C@@H](C1)C)C)C2=NC=NC(=C2)C3=NNC4=C3C=C(C=C4)OC5(C)CC5</smiles> is A member of the class of indazoles that is 1H-indazole that is substituted at position 3 by a 6-(cis-2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl group and at position 5 by a (1-methylcyclopropoxy)group. It is an inhibitor of leucine-rich repeat kinase 2 (LRRK2). 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 aromatic ether , indazoles , morpholines , pyrimidines , tertiary amino compound , cyclopropanes .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)OS(=O)(=O)O)O)O)O</smiles> is an amino trisaccharide consisting of a 3-O-sulfo-beta-D-glucuronic acid residue, a D-galactosyl residue and an N-acetyl-D-glucosamine residue (at the reducing end) in a linear sequence. It is an amino trisaccharide, a glucosamine oligosaccharide and an oligosaccharide sulfate. It is a conjugate acid of a beta-D-GlcA3S-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc(2-).


The molecule <smiles>CC(C)NC(=O)N1[C@H]([C@H]([C@H]1C#N)C2=CC=C(C=C2)C#CC3CCCCC3)CO</smiles> <smiles>CC(C)NC(=O)N1[C@H]([C@H]([C@H]1C#N)C2=CC=C(C=C2)C#CC3CCCCC3)CO</smiles> is (2S,3S,4R)-2-cyano-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-N-propan-2-yl-1-azetidinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CN(C)C1=CC=CC=C1CN2CCCN(C2C3=CC=NC=C3)CC4=CC=CC=C4N(C)C</smiles> is an aminal that is hexahydropyrimidine which is substituted on each nitrogen by a 2-(dimethylamino)benzyl group, and at the aminal carbon by a pyridin-4-yl group. A Hedgehog signaling pathway and Gli protein inhibitor. It has a role as a Hedgehog signaling pathway inhibitor, a glioma-associated oncogene inhibitor, an antineoplastic agent and an apoptosis inducer. It is a tertiary amino compound, a member of pyridines, a substituted aniline and an aminal.


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C3=NC=NC(=C3NC2=O)N)COP(=O)(O)O)O</smiles> is a purine 2'-deoxyribonucleoside 5'-diphosphate that is the 8-oxo derivative of dADP. It derives from a 2'-deoxyadenosine 5'-monophosphate. It is a conjugate acid of an 8-oxo-dAMP(2-). It is a tautomer of an 8-hydroxy-dAMP.


The molecule <smiles>O([C@H]1[C@@H](O[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H](OC(O)[C@@H]1O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@H]1[C@@H](O[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H](OC(O)[C@@H]1O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide that is alpha-D-glucopyranosyl-(1->3)-D-galactopyranose in which the hydroxy group at position 4 of the galactopyranose ring has been converted into the corresponding beta-L-fucopyranosyl derivative. Its functional parent is alpha-D-Glcp-(1->3)-D-Galp . Its functional parent is beta-L-Fucp-(1->4)-D-Galp . It is also related to or classified as trisaccharide .


The molecule <smiles>CCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol that has pentadecanoyl as 1- and 2-acyl groups. It is a diacylglycerol 30:0 and a 1,2-diacyl-sn-glycerol. It derives from a pentadecanoic acid.


The molecule <smiles>C(O)(CCC(CCCC\C=C/C=C\C=C\C=C\CC)=O)=O</smiles> <smiles>C(O)(CCC(CCCC\C=C/C=C\C=C\C=C\CC)=O)=O</smiles> is A polyunsaturated fatty acid that is (9Z,11Z,13E,15E)-octadecatetraenoic acid carrying an oxo substituent at position 4. It has the role of marine metabolite . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as polyunsaturated fatty acid , oxo fatty acid .


The molecule <smiles>[NH3+][C@@H](CC(C(O)=O)C(O)=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CC(C(O)=O)C(O)=O)C([O-])=O</smiles> is an amino acid zwitterion obtained from gamma-carboxy-L-glutamic acid by transfer of a proton from the alpha-carboxy group to the amino group. It is a conjugate acid of gamma-carboxy-L-glutamic acid zwitterion(2-) . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>CC1=CC(=O)CC(C1(/C=C/C(=C\\C(=O)O)/C)O)(C)C</smiles> is a member of the class of abscisic acids in which the double bond betweeen positions 2 and 3 has cis- (natural) geometry. It has a role as an abscisic acid receptor agonist. It is a conjugate acid of a 2-cis-abscisate.


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A linear amino hexasaccharide comprised of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose and two further N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->2), (1->3), (1->4) and (1->4). It is also related to or classified as glucosamine oligosaccharide , amino sugar , amino hexasaccharide .


The molecule <smiles>CC1CCN(CC1)C2(C3=C(C=CC(=C3)Br)NC2=O)O</smiles> <smiles>CC1CCN(CC1)C2(C3=C(C=CC(=C3)Br)NC2=O)O</smiles> is 5-bromo-3-hydroxy-3-(4-methyl-1-piperidinyl)-1H-indol-2-one. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl</smiles> is a member of the class of chlorobenzenes that is benzene in which all of the hydrogens are replaced by chlorines. An agricultural fungicide introduced in the mid-1940s and formerly used as a seed treatment, its use has been banned since 1984 under the Stockholm Convention on Persistent Organic Pollutants. It has a role as a persistent organic pollutant, a carcinogenic agent and an antifungal agrochemical. It is a member of chlorobenzenes and an aromatic fungicide.


The molecule <smiles>C(C(C([2H])([2H])[2H])(N([2H])[2H])[2H])(=O)O[2H]</smiles> <smiles>C(C(C([2H])([2H])[2H])(N([2H])[2H])[2H])(=O)O[2H]</smiles> is A deuterated compound that is is an isotopologue of alanine in which all seven hydrogen atoms have been replaced by deuterium. It is also related to or classified as alanine  . It is also related to or classified as deuterated compound .


The molecule <smiles>C(Cl)(Cl)Cl</smiles> is a one-carbon compound that is methane in which three of the hydrogens are replaced by chlorines. It has a role as an inhalation anaesthetic, a non-polar solvent, a carcinogenic agent, a central nervous system drug and a refrigerant. It is a one-carbon compound and a member of chloromethanes.


The molecule <smiles>O=C(N1[C@H](CN[C@H](C1)CC2=CC(OC)=C(O)C(=C2)OC)CC3=CC=CC=C3)C</smiles> <smiles>O=C(N1[C@H](CN[C@H](C1)CC2=CC(OC)=C(O)C(=C2)OC)CC3=CC=CC=C3)C</smiles> is Brasiliamide I. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO)O)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO)O)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. Its functional parent is beta-D-Galp-(1->4)-D-GlcpNAc . It is also related to or classified as acetamides , glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>COC1=C(C=C(C=C1)C=CC(=O)N(C2CCCCC2)C3=CC=CC=N3)OC</smiles> <smiles>COC1=C(C=C(C=C1)C=CC(=O)N(C2CCCCC2)C3=CC=CC=N3)OC</smiles> is N-cyclohexyl-3-(3,4-dimethoxyphenyl)-N-(2-pyridinyl)-2-propenamide. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>S1SSSSSSS1</smiles> is a homomonocyclic compound composed of eight sulfur atoms. It has been isolated from Ganoderma lucidum, a mushroom commonly used in Chinese medicine. It has a role as a fungal metabolite and a bacterial metabolite. It is an elemental sulfur and a homomonocyclic compound.


The molecule <smiles>CCCCC1C(=O)N(N(C1=O)C2=CC=C(C=C2)O)C3=CC=CC=C3</smiles> is a metabolite of phenylbutazone obtained by hydroxylation at position 4 of one of the phenyl rings. Commonly used (as its hydrate) to treat pain, swelling and stiffness associated with arthritis and gout, it was withdrawn from the market 1984 following association with blood dyscrasis and Stevens-Johnson syndrome. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, a gout suppressant, a drug metabolite, a xenobiotic metabolite, an antineoplastic agent and an antimicrobial agent. It is a member of pyrazolidines and a member of phenols. It derives from a phenylbutazone.


The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=NC=NC(=C4N=C3Br)N)O)OP(=O)(O1)O</smiles> is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP bearing an additional bromo substituent at position 8 on the adenine ring. An activator of cyclic AMP-dependent protein kinase, but resistant to degradation by cyclic AMP phosphodiesterase. It has a role as a protein kinase agonist and an antidepressant. It is a 3',5'-cyclic purine nucleotide, an organobromine compound and an adenyl ribonucleotide. It derives from a 3',5'-cyclic AMP.


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CCC3=CC=CC=C3)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CCC3=CC=CC=C3)C)OC)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-phenylethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)OC(=O)/C=C/C5=CC=C(C=C5)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O</smiles> is a glycosyloxyflavone that consists of kaempferol attached to a 2,3-di-E-p-coumaroyl-alpha-L-rhamnopyranosyl moiety at position 7. Isolated from the flowers and fruits of Tetrapanax papyriferus, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a cinnamate ester, a monosaccharide derivative and a glycosyloxyflavone. It derives from a trans-4-coumaric acid.


The molecule <smiles>C1=CC(=CN=C1)C(=O)CCC(=O)O</smiles> is a monocarboxylic acid that is succinic acid in which the hydroxy group of one of the carboxy groups is replaced by a pyridin-3-yl group. A byproduct of tobacco-specific N-nitrosamines generated by cytochrome P-450 which catalyzes methylnitrosaminopyridylbutanone hydroxylation, this nicotine metabolite is commonly found in the urine of smokers. It is a member of pyridines, a monocarboxylic acid and an aromatic ketone. It derives from a 4-oxo-4-(pyridin-3-yl)butanal. It is a conjugate acid of a 4-oxo-4-(pyridin-3-yl)butanoate.


The molecule <smiles>CCCCP(O)(O)=O</smiles> <smiles>CCCCP(O)(O)=O</smiles> is A member of the class of phosphonic acids that is phosphonic acid having a butyl group attached to the phosphorous atom. It is also related to or classified as phosphonic acids .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C1C(COP(O)(=O)OP(O)(O)=O)C1(C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C1C(COP(O)(=O)OP(O)(O)=O)C1(C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is prephytoene diphosphate. It is also related to or classified as carotenoid  . It is also related to or classified as tetraterpenyl phosphate .


The molecule <smiles>C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)O.C1=CC(=C(C(=C1)Cl)COCCOCCCCCCNC[C@@H](C2=CC(=C(C=C2)O)CO)O)Cl</smiles> is a triphenylacetate salt obtained by combining vilanterol with one equivalent of triphenylacetic acid. Used in combination with fluticasone furoate for treatment of bronchospasm associated with chronic obstructive pulmonary disease. It has a role as a beta-adrenergic agonist and a bronchodilator agent. It contains a vilanterol(1+).


The molecule <smiles>CCC(=O)C1=CC(=C(C(=C1O)OC)O)OC</smiles> is an aromatic ketone that is propan-1-one substituted by a 2,4-dihydroxy-3,5-dimethoxyphenyl group at position 1. It has been isolated from the leaves of Garcia parviflora. It has a role as a plant metabolite. It is a dimethoxybenzene, a member of resorcinols and an aromatic ketone.


The molecule <smiles>CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)OC)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)[NH3+])O</smiles> is an organic cation that is the conjugate acid of 4-O-methylrhodomycin D, obtained by protonation of the amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 4-O-methylrhodomycin D.


The molecule <smiles>C[As](C)(O)=O</smiles> <smiles>C[As](C)(O)=O</smiles> is the organoarsenic compound that is arsenic acid substituted on the central arsenic atom with two methyl groups. It has the role of xenobiotic metabolite . Its functional parent is arsinic acid . It is a conjugate acid of dimethylarsinate . It is also related to or classified as organoarsenic compound .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)OP(=O)(O)O</smiles> is a pyrimidine 2'-deoxyribonucleoside 3'-monophosphate having uracil as the nucleobase. It is a deoxyuridine phosphate and a pyrimidine 2'-deoxyribonucleoside 3'-monophosphate. It derives from a 3'-UMP.


The molecule <smiles>CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)[O-])NC(=O)C1=CC(=C(C=C1)Cl)Cl.[Na+]</smiles> is an organic sodium salt obtained by formal condensation of N(2)-(3,4-dichlorobenzoyl)-N,N-dipentyl-L-alpha-glutamine with one equivalent of sodium hydroxide. The racemate is lorglumide sodium, a CCK antagonist. It contains a (S)-lorglumide(1-). It is an enantiomer of a (R)-lorglumide sodium.


The molecule <smiles>CCC(=O)N</smiles> is a monocarboxylic acid amide obtained by the formal condensation of propionic acid with ammonia. It is a monocarboxylic acid amide and a primary fatty amide. It derives from a propionic acid.


The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)C(=O)[O-]</smiles> is a naphthoate that is the conjugate base of 2-naphthoic acid. It has a role as a xenobiotic metabolite. It is a conjugate base of a 2-naphthoic acid.


The molecule <smiles>CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CNC3=O)CO)O</smiles> is inosine carrying a methyl substituent on the hydroxy group at position 2' on the ribose ring. It has a role as a metabolite. It derives from an inosine.


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]1CO[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)O)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]1CO[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)O)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide that is 2-acetamido-2-deoxy-alpha-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-alpha-D-glucopyranosy and beta-L-fucopyranosyl derivatives, respectively. It is also related to or classified as acetamides , glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O[C@@H]([C@@H]1O)CO)O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> <smiles>O([C@@H]1[C@@H](O)[C@H](O[C@@H]([C@@H]1O)CO)O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranose, alpha-D-galactopyranose and beta-D-galactopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. Its functional parent is alpha-D-Galp-(1->4)-beta-D-Galp . It is also related to or classified as acetamides , amino trisaccharide .


The molecule <smiles>O=C(O)CCCCCCCCCCCCCCC[C@@H](O)CCCCC</smiles> <smiles>O=C(O)CCCCCCCCCCCCCCC[C@@H](O)CCCCC</smiles> is 17-hydroxydocosanoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>C[C@H]1CCC[C@@]2(C1C=CCC2)C</smiles> is an ortho-fused bicyclic hydrocarbon with a structure consisting of decalin hydrogenated across C(7)-C(8) and with methyl groups at C(1) and C(4a) which both have S configuration. It is an ortho-fused bicyclic hydrocarbon and a member of octahydronaphthalenes.


The molecule <smiles>NC(N)=[NH2+]</smiles> <smiles>NC(N)=[NH2+]</smiles> is guanidinium. It is a conjugate acid of guanidine . It is a conjugate acid of carbamimidoylazanium . It is also related to or classified as guanidinium ion  .


The molecule <smiles>C1=C(NC(=O)C(=C1O)CCC=O)C(=O)O</smiles> is a pyridinemonocarboxylic acid that is 1,6-dihydropyridine-2-carboxylic acid substituted by a hydroxy group at position 4, a 2'-formylethyl group at position 5 and an oxo group at position 6 respectively. It is a pyridinemonocarboxylic acid, a dioxo monocarboxylic acid, a hydroxy monocarboxylic acid and an aldehyde. It derives from a picolinic acid. It is a conjugate acid of a 5-(2'-formylethyl)-4,6-dihydroxypicolinate.


The molecule <smiles>C1=CC=C2C(=C1)C=CC3=C2OC(=CC3=O)C4=CC=NC=C4</smiles> <smiles>C1=CC=C2C(=C1)C=CC3=C2OC(=CC3=O)C4=CC=NC=C4</smiles> is 2-pyridin-4-yl-4-benzo[h][1]benzopyranone. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC(C)CCCCCCC/C=C/C(=O)O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is trans-dodec-2-enoic acid in which one of the hydrogens at position 11 has been replaced by a methyl group. It is a methyl-branched fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a monounsaturated fatty acid.


The molecule <smiles>CC1CCCC(C1)OC(=O)C2=C(NC(=O)NC2C3=CC(=C(C=C3)O)OC)C</smiles> <smiles>CC1CCCC(C1)OC(=O)C2=C(NC(=O)NC2C3=CC(=C(C=C3)O)OC)C</smiles> is 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid (3-methylcyclohexyl) ester. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)NC)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialotriaosylceramide that is ganglioside GM2 (18:0) in which the carboxy function of the sialic acid residue has been converted into an N-methylcarboxamide. It is a sialotriaosylceramide and a dicarboxylic acid diamide. It derives from a ganglioside GM2 (18:0).


The molecule <smiles>C[C@H](C(=O)N[C@H](CO)C(=O)O)N</smiles> is a dipeptide comprising D-serine with a D-alanyl residue attached to the alpha-nitrogen. It is a tautomer of a D-alanyl-D-serine zwitterion.


The molecule <smiles>OC1O[C@H](COP(O)(O)=O)C(O)C(O)C1O</smiles> <smiles>OC1O[C@H](COP(O)(O)=O)C(O)C(O)C1O</smiles> is any D-hexose 6-phosphate in which the hexose is in the pyranose form. It is a conjugate acid of D-hexopyranose 6-phosphate(2-) . It is also related to or classified as D-hexose 6-phosphate .


The molecule <smiles>O1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C1</smiles> <smiles>O1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C1</smiles> is A lyxopyranose that has beta- configuration at the anomeric centre. It is also related to or classified as D-lyxopyranose  .


The molecule <smiles>C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O</smiles> <smiles>C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O</smiles> is 3alpha,11beta-Dihydroxy-5beta-androstane-17-one. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>C(CC[NH3+])CC[NH3+]</smiles> is an alkane-alpha,omega-diammonium(2+) ion that is the doubly-charged ammonium ion, arising from protonation of both nitrogens of cadaverine. The major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate acid of a cadaverine.


The molecule <smiles>CSCC/C(=C/C(=O)O)/C(=O)O</smiles> is a 2-(omega-methylthio)alkylmaleic acid in which the 2-alkyl group is specified as 2-methylthioethyl. It is a conjugate acid of a 2-(2-methylthio)ethylmaleate(2-).


The molecule <smiles>C1=C(C(=CN1)C(=O)O)C(=O)O</smiles> is a pyrroledicarboxylic acid in which the two carboxy groups are located at positions 3 and 4. It has a role as a metabolite.


The molecule <smiles>CC1=C(SC2=NC(=NC(=C12)N)SCC=C)C</smiles> <smiles>CC1=C(SC2=NC(=NC(=C12)N)SCC=C)C</smiles> is 5,6-dimethyl-2-(prop-2-enylthio)-4-thieno[2,3-d]pyrimidinamine. It is also related to or classified as thienopyrimidine  . It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>CC/C=C\\[C@@H]([C@@H](C1=C(C(=O)[C@@]2(O1)[C@H]([C@@](NC2=O)(C(=O)C3=CC=CC=C3)OC)O)C)O)O</smiles> is a spirocyclic that is 1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione bearing 1,2-dihydroxyhex-3-en-1-yl, methyl, methoxy, benzoyl and hydroxy substituents at positions 2, 3, 8, 8 and 9 respectively. It has a role as a metabolite. It is an azaspiro compound, an oxaspiro compound and a lactam.


The molecule <smiles>CCCCCCCCOCCOCCOCCOCCO</smiles> <smiles>CCCCCCCCOCCOCCOCCOCCO</smiles> is tetraethylene glycol monooctyl ether. Its functional parent is tetraethylene glycol . It is also related to or classified as hydroxypolyether  .


The molecule <smiles>C[C@@]1(CC[C@H]2[C@]3(CCCC([C@@H]3CC[C@]2(O1)C)(C)C)C)C=C</smiles> is a tricyclic labdane diterpenoid that is an intermediate in the biosynthesis of forskolin by Coleus forskohlii. It has a role as a plant metabolite. It is a labdane diterpenoid, a cyclic ether, an organic heterotricyclic compound and a tricyclic diterpenoid.


The molecule <smiles>Oc1ccc(cc1)-c1cc(=O)c2cc(O)ccc2o1</smiles> <smiles>Oc1ccc(cc1)-c1cc(=O)c2cc(O)ccc2o1</smiles> is A dihydroxyflavone that is flavone substituted by hydroxy groups at positions 4' and 6. It is also related to or classified as dihydroxyflavone .


The molecule <smiles>COC1=C2C=COC2=CC2=C1C(=O)C=C(C)O2</smiles> <smiles>COC1=C2C=COC2=CC2=C1C(=O)C=C(C)O2</smiles> is A furanochromone that is furo[3,2-g]chromen-5-one which is substituted at positions 4 and 7 by methoxy and methyl groups, respectively. Found in the toothpick-plant, Ammi visnaga. It has the role of EC 1.1.1.37 (malate dehydrogenase) inhibitor . It has the role of vasodilator agent . It has the role of antihypertensive agent . It has the role of phytotoxin . It has the role of anti-inflammatory agent . It has the role of plant metabolite . Its functional parent is 5H-furo[3,2-g]chromen-5-one .  It is also related to or classified as polyketide  . It is also related to or classified as furanochromone , aromatic ether .


The molecule <smiles>CCCCC/C=C\\C=C\\[C@H](C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is an 11-HETE(1-) that is the conjugate base of 11(S)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11(S)-HETE. It is an enantiomer of an 11(R)-HETE(1-).


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC/C=C\\CCCCCCO)O</smiles> is an omega-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z)-18-hydroxyoctadecenoic acid. It is a long-chain fatty acyl-CoA, an omega-hydroxy fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of an (11Z)-18-hydroxyoctadecenoyl-CoA(4-).


The molecule <smiles>CC1=CC=C(O1)C(C(=O)NCCOC)N(CC2=CC=CS2)C(=O)C3=C(C(=NS3)C(=O)N)N</smiles> <smiles>CC1=CC=C(O1)C(C(=O)NCCOC)N(CC2=CC=CS2)C(=O)C3=C(C(=NS3)C(=O)N)N</smiles> is 4-amino-N5-[2-(2-methoxyethylamino)-1-(5-methyl-2-furanyl)-2-oxoethyl]-N5-(thiophen-2-ylmethyl)isothiazole-3,5-dicarboxamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)SC[C@H](N)C(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)SC[C@H](N)C(O)=O</smiles> is A palmitoyl-L-cysteine in which the palmitoyl group is attached to the sulfur via a thioester linkage. It is also related to or classified as S-(long-chain fatty acyl)-L-cysteine  . It is also related to or classified as S-palmitoyl amino acid , palmitoyl-L-cysteine .


The molecule <smiles>COC1=CC=C(C=C1)N2C=NC3=C(C2=O)C=C(S3)C4=CC=CC=C4</smiles> <smiles>COC1=CC=C(C=C1)N2C=NC3=C(C2=O)C=C(S3)C4=CC=CC=C4</smiles> is 3-(4-methoxyphenyl)-6-phenyl-4-thieno[2,3-d]pyrimidinone. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@H](C5)O)C)C</smiles> is a steroid glucosiduronic acid obtained by formal condensation of the carboxy group of lithodeoxycholic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, a steroid glucosiduronic acid and an O-acyl carbohydrate. It derives from a lithocholic acid. It is a conjugate acid of a lithocholic acid 24-O-(beta-D-glucuronide)(1-).


The molecule <smiles>CCOC(=O)CC</smiles> <smiles>CCOC(=O)CC</smiles> is A propanoate ester of ethanol. It has the role of metabolite . It is also related to or classified as propanoate ester  .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](OC2O)CO)O)O)O)O)O)O</smiles> is a disaccharide consisting of beta-D-galactopyranose and D-galactopyranose joined in sequence by a (1->2) glycosidic bond. It derives from a D-galactopyranose and a beta-D-galactose.


The molecule <smiles>COC1=CC(=C2C=CC3=C(C=C(C4=C3C2=C1C=C4)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O</smiles> is an arenesulfonic acid consisting of pyrene methoxy-substituted at C-8 and substituted at C-1, -3 and 6 by sulfonic acid groups. It is a conjugate acid of an 8-methoxypyrene-1,3,6-trisulfonate. It derives from a hydride of a pyrene.


The molecule <smiles>C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[NH4+].[NH4+].[NH4+]</smiles> is a citrate salt in which all three carboxy groups are deprotonated and associated with ammonium ions as counter-cations. It has a role as a food emulsifier and a buffer. It is an ammonium salt and a citrate salt.


The molecule <smiles>COC1=C(C=CC(=C1)C=C2C(=O)N(C(=S)S2)C(C3=CC=CC=C3)C(=O)O)O</smiles> <smiles>COC1=C(C=CC(=C1)C=C2C(=O)N(C(=S)S2)C(C3=CC=CC=C3)C(=O)O)O</smiles> is 2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]-2-phenylacetic acid. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[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]([C@H](O6)CO)O)O)O)O)O)NC(=O)C)O)O)O</smiles> is a branched amino hexasaccharide compound consisting of a GlcNAc residue at the reducing end with a Man-alpha(1->3)-[Man-alpha(1->6)]-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage and a Fuc residue attached via an alpha-(1->3)-linkage. It has a role as an allergen. It is an amino hexasaccharide and a high-mannose oligosaccharide.


The molecule <smiles>CNC(=O)CC[C@@H](C(=O)O)N</smiles> is an N(5)-alkylglutamine where the alkyl group is specified as methyl. It is a N(5)-alkyl-L-glutamine and a N-methyl-amino acid. It is a tautomer of a N(5)-methyl-L-glutamine zwitterion.


The molecule <smiles>O=C1C2=C(C(O)=C(OC)C=C2O)C(=O)C3[C@@]1(O)COC(C3)(O)C</smiles> <smiles>O=C1C2=C(C(O)=C(OC)C=C2O)C(=O)C3[C@@]1(O)COC(C3)(O)C</smiles> is Hydroxydihydrofusarubin. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>COC1=C(C=C(C=C1)Cl)C(=O)NCC(C2=CC=CO2)N3CCCC3</smiles> <smiles>COC1=C(C=C(C=C1)Cl)C(=O)NCC(C2=CC=CO2)N3CCCC3</smiles> is 5-chloro-N-[2-(2-furanyl)-2-(1-pyrrolidinyl)ethyl]-2-methoxybenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CC(=CCC1=C(C2=C(N1)C=C(C=C2)OC)C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3)C</smiles> is a cyclic dipeptide that is brevianamide F (cyclo-L-Trp-L-Pro) substituted at positions 2 and 6 on the indole ring by prenyl and methoxy groups respectively. It has a role as a breast cancer resistance protein inhibitor. It is a dipeptide, a member of indoles, a pyrrolopyrazine, an aromatic ether and an indole alkaloid. It derives from a brevianamide F.


The molecule <smiles>CCCCCCCCCCCC[N+](C)(C)CCCS([O-])(=O)=O</smiles> <smiles>CCCCCCCCCCCC[N+](C)(C)CCCS([O-])(=O)=O</smiles> is an ammonium betaine in which the ammonium nitrogen is substituted by dodecyl, 3-sulfatopropyl and two methyl groups. It has the role of detergent . It is also related to or classified as ammonium betaine .


The molecule <smiles>O=C1N2CCC[C@]2(C(=O)N[C@H]1CC=3NC=NC3)[H]</smiles> <smiles>O=C1N2CCC[C@]2(C(=O)N[C@H]1CC=3NC=NC3)[H]</smiles> is A homodetic cyclic peptide resulting from the formal condensation of both the amino and acid groups of L-histidine with the acid and amino groups of L-proline. It is a metabolite of thyrotropin-releasing hormone (TRH). It has the role of dopamine uptake inhibitor . It has the role of anti-inflammatory agent . It has the role of human blood serum metabolite . Its functional parent is L-histidine . Its functional parent is L-proline .   It is also related to or classified as dipeptide  . It is also related to or classified as homodetic cyclic peptide , imidazoles , pyrrolopyrazine .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC[C@@H]3[C@H]([C@@H]([C@@H]([C@H](O3)O)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO[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)O)CO)O)O)O)O)O)O</smiles> is a branched heptasaccharide consisting of alpha-D-Man at the reducing end having alpha-D-Gal-(1->2)-alpha-D-Gal-(1->6)-[alpha-D-Gal-(1->2)]-alpha-D-Gal and alpha-D-Man-(1->2)-alpha-D-Man groups attached at the 3- and 6-positions respectively.


The molecule <smiles>C(CCCCCCCCCCCCCCCO)CCCCCCCCCCCCCCC(=O)O</smiles> is an omega-hydroxy fatty acid that is hentriacontanoic acid (a C31 acid) substituted by a hydroxy group at position 31.


The molecule <smiles>C1CCN(CC1)C(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3C(=O)C4=CC=C(C=C4)F)O</smiles> <smiles>C1CCN(CC1)C(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3C(=O)C4=CC=C(C=C4)F)O</smiles> is 2-[(3R,6aR,8R,10aR)-1-[(4-fluorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(1-piperidinyl)ethanone. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C1=CC(=CC=C1C(=O)CO)O</smiles> is a dihydroxyacetophenone that is ethanone substituted by a hydroxy group at position 2 and a 4-hydroxyphenyl group at position 1. It is a member of phenols, a primary alpha-hydroxy ketone and a dihydroxyacetophenone.


The molecule <smiles>CNC(=S)[S-].[Na+]</smiles> is an organic sodium salt and an organosulfur insecticide. It has a role as a proherbicide, a proinsecticide, a profungicide and a pronematicide. It contains a metam(1-).