mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCN(CC)CCOC1=C(C(=CC=C1)OCCN(CC)CC)OCCN(CC)CC</smiles> is a tertiary amine non-depolarising muscle relaxant whose structure comprises a core benzene molecule substituted at each of C-1, C-2 and C-3 by an N,N-diethyl-2-(ethylamino)ethoxy group. It has a role as a muscle relaxant, a cholinergic antagonist and a drug allergen.
The molecule <smiles>NC[C@H]1O[C@H](O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> is an amino sugar that is alpha-D-glucose in which the 2 and 6-hydroxy groups are replaced by amino groups. Its functional parent is alpha-D-glucose. It is also related to or classified as amino sugar, dideoxyhexose derivative.
The molecule <smiles>FC=1C(=C(NCCCN(C)C)C=CC1)C#N</smiles> is 2-{[3-(Dimethylamino)propyl]amino}-6-fluorobenzonitrile. It is also related to or classified as nitrile . It is also related to or classified as benzenes.
The molecule <smiles>C=CCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O</smiles> is a disaccharide derivative that is beta-D-apiofuranosyl-(1->6)-D-glucopyranose with a 4-(prop-2-en-1-yl)phenyl group substituent. It has a role as a metabolite. It derives from a beta-D-apiofuranosyl-(1->6)-D-glucopyranose.
The molecule <smiles>CP(=O)(CCC(=O)C(=O)O)O</smiles> is a butyric acid derivative having an oxo group at the 2-position and a hydroxymethylphosphinyl moiety at the 4-position. It derives from a butyric acid. It is a conjugate acid of a 4-(hydroxymethylphosphinyl)-2-oxobutyrate.
The molecule <smiles>CCCCCCCCCCCC[NH+]=C(N)N</smiles> is a guanidinium ion resulting from the protonation of the imino nitrogen of 1-dodecylguanidine. The major species at pH 7.3. It is a conjugate acid of a 1-dodecylguanidine.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)OP(=O)([O-])[O-])O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by global deprotonation of the phosphate OH groups of (1->4)-3,6-bis(phospho)-alpha-D-glucan; major species at pH 7.3. It is an organophosphate oxoanion and a polyanionic polymer.
The molecule <smiles>ClC1=NC(Cl)=C(F)C=C1C#N</smiles> is 2,6-Dichloro-5-fluoro-3-pyridinecarbonitrile. It is also related to or classified as nitrile . It is also related to or classified as pyridines.
The molecule <smiles>C/C/1=C\\CC[C@@]2([C@H](O2)[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C</smiles> is a sesquiterpene lactone and active principle of Feverfew (Tanacetum parthenium). It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a peripheral nervous system drug, an inhibitor and a drug allergen.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C=C\\C(=O)CCCCCC(=O)[O-]</smiles> is a docosanoid anion that is the conjugate base of (8E,10Z,13Z,16Z,19Z)-7-oxodocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a long-chain fatty acid anion, an oxo fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of an (8E,10Z,13Z,16Z,19Z)-7-oxodocosapentaenoic acid.
The molecule <smiles>CCCCC[C@H](CC(=O)O)O</smiles> is the (R)-enantiomer of 3-hydroxyoctanoic acid; an important building block in the biomedical and pharmaceutical fields. It is a 3-hydroxyoctanoic acid and a (3R)-3-hydroxy fatty acid. It is an enantiomer of a (S)-3-hydroxyoctanoic acid.
The molecule <smiles>S1C(=C(N=C1C)C)C(O)=O</smiles> is 2,4-Dimethyl-1,3-thiazole-5-carboxylic acid. It is also related to or classified as aromatic carboxylic acid, thiazoles.
The molecule <smiles>CC(=O)NC1=CC(=C(C=C1)N=NC2=C(C=CC3=CC(=CC(=C32)O)S(=O)(=O)[O-])N)S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfo groups of 5-[(4-acetamido-2-sulfophenyl)diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonic acid. It is a conjugate base of a lissamine fast red (acid form).
The molecule <smiles>C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a N-acylglycinate that is the conjugate base of glycoursodeoxycholic acid. obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a cholanic acid conjugate anion and a N-acylglycinate. It is a conjugate base of a glycoursodeoxycholic acid.
The molecule <smiles>C1CNCCNCCN1</smiles> is 1,4,7-triazonane. It is also related to or classified as saturated organic heteromonocyclic parent, crown amine, azacycloalkane.
The molecule <smiles>CC(=O)CC1=CC=CC=C1</smiles> is a propanone that is propan-2-one substituted by a phenyl group at position 1. It is a member of propanones and a methyl ketone.
The molecule <smiles>OC(C(C1CC1=C)C(O)=O)C(O)=O</smiles> is A 2-hydroxydicarboxylic acid that is malic acid in which one of the methylene hydrogens at position 3 has been replaced by a methylidenecyclopropyl group. It has the role of plant metabolite. Its functional parent is malic acid. It is also related to or classified as 2-hydroxydicarboxylic acid, cyclopropanes, olefinic compound.
The molecule <smiles>CN(C)C(=S)[S-]</smiles> is a member of the class of dithiocarbamate anions resulting from the removal of the proton from the dithiocarbamic acid moiety of dimethyldithiocarbamic acid. The major species at pH 7.3. It is a conjugate base of a dimethyldithiocarbamic acid.
The molecule <smiles>OC(CC(O)=O)C(O)=O</smiles> is A 2-hydroxydicarboxylic acid that is succinic acid in which one of the hydrogens attached to a carbon is replaced by a hydroxy group. It has the role of food acidity regulator. It has the role of fundamental metabolite. Its functional parent is succinic acid. It is a conjugate acid of malate(2-). It is a conjugate acid of malate. It is also related to or classified as 2-hydroxydicarboxylic acid, C4-dicarboxylic acid.
The molecule <smiles>ClC=1C(=C(C(=O)NC1C)C#N)C</smiles> is 5-Chloro-2-hydroxy-4,6-dimethylnicotinonitrile. It is also related to or classified as nitrile . It is also related to or classified as pyridines.
The molecule <smiles>CC[C@H]1CCC[C@@H]([C@H](C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C(=C[C@H]3[C@@H]2CC(=O)O1)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)OC)OC)C)O[C@H]6CC[C@@H]([C@H](O6)C)N(C)C</smiles> is a spinosyn in which the sugar amino and hydroxy groups are globally methylated with an additional methyl substituent attached to the tetracyclic skeleton. One of the two active ingredients of spinosad. It has a role as a pediculicide. It is a spinosyn and a spinosyn insecticide.
The molecule <smiles>COC1=CC=C(C=C1)[C@@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)OC)O)[C@H]4[C@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O</smiles> is a biflavonoid that consists of 5-hydroxy-7,4'-dimethoxyflavanone attached to 5,7,4'-trihydroxyflavanone at position C-3. Isolated from Stellera chamaejasme, it exhibits antimitotic and antifungal activity. It has a role as an antifungal agent, an antimitotic and a plant metabolite. It is a biflavonoid, a hydroxyflavanone, a ring assembly and a member of 4'-methoxyflavanones.
The molecule <smiles>C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H](CCC[C@]22CO2)[C@@]1(C)[C@@H]1C[C@H]2C=CO[C@H]2O1</smiles> is A diterpenoid isolated from Ajuga bracteosa. It has the role of plant metabolite.  It is also related to or classified as diterpenoid . It is also related to or classified as acetate ester . It is also related to or classified as spiro-epoxide, furofuran, cyclic acetal.
The molecule <smiles>CCCCC[C@H]([C@@H]1[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@@H](/C(=C/C=C/C=C/C=C/C=C/[C@@H]([C@H](OC1=O)C)O)/C)O)O)O)O)O)O)O)O</smiles> is a macrolide that is the major component of a mixture of four isomeric polyene macrolides isolated from Streptomyces filipinensis. It has a role as a bacterial metabolite and a fluorescent probe. It is a macrolide, a polyol and an olefinic compound.
The molecule <smiles>CC1=CN=C(S1)NC(=O)C2=C(C3=CC=CC=C3N(C2=O)CCC(C)C)O</smiles> is a member of the class of quinolones that is the amide obtained from formal condensation of the carboxy group of 4-hydroxy-1-isopentyl-2-oxo-1,2-dihydroquinoline-3-carboxylic acid with the amino group of 2-amino-3-methyl-1,3-thiazole. It is a member of 1,3-thiazoles, a monocarboxylic acid amide, a monohydroxyquinoline and a quinolone.
The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)([O-])OP(=O)([O-])OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[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[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)NC(=O)C)O)NC(=O)C</smiles> is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3. It is a conjugate base of an alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol).
The molecule <smiles>ClC1=CC=C(C=C1)C#N</smiles> is 4-Chlorobenzonitrile. It is also related to or classified as nitrile . It is also related to or classified as benzenes.
The molecule <smiles>C1CSCCSCCS1</smiles> is A crown thioether that is cyclononane in which the carbon atoms at positions 1, 4 and 7 are replaced by sulfur atoms. It is a tridentate thioether ligand that is used to synthesise complexes with a wide variety of transition metal ions. It has the role of chelator. It is also related to or classified as saturated organic heteromonocyclic parent, crown thioether.
The molecule <smiles>C/C=C/C1=CC2=C(C=C1)OC(=C2)C3=C(C=C(C=C3)O)OC</smiles> is a member of the class of benzofurans that is 1-benzofuran substituted by a 2-methoxy-4-hydroxyphenyl group at position 2 and a prop-1-en-1-yl group at position 5. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a NF-kappaB inhibitor, a cyclooxygenase 2 inhibitor and a plant metabolite. It is a member of benzofurans, a member of phenols and a monomethoxybenzene.
The molecule <smiles>CC1=NC=C2C(=C1O)COC2=O</smiles> is a furopyridine that is furo[3,4-c]pyridin-3(1H)-one substituted by a hydroxy group at position 7 and a methoxy group at position 6. It is a metabolite of vitamin B6. It has a role as a human xenobiotic metabolite and a human urinary metabolite. It is a furopyridine, a lactone and a member of phenols. It derives from a 5-pyridoxic acid.
The molecule <smiles>CC1=C(C(CCC1)(C)C)CC/C(=C/CCC2=CC[C@@H](O[C@H]2O)C3=CC(=O)O[C@H]3O)/C</smiles> is a sesterterpenoid isolated from the marine sponge Luffariella variabilis and which has been shown to exhibit inhibitory activity towards phospholipase A2. It has a role as a metabolite, an EC 3.1.1.4 (phospholipase A2) inhibitor, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a butenolide, a lactol and a sesterterpenoid.
The molecule <smiles>COC1=C(C=C(C=C1)C2=CN=C(O2)C3=CC=[N+](C=C3)CC4=CC(=CC=C4)C(=O)ON5C(=O)CCC5=O)S(=O)(=O)[O-]</smiles> is a pyridinium ion, an arenesulfonate oxoanion, a pyrrolidinone and a member of 1,3-oxazoles. It has a role as a fluorochrome.
The molecule <smiles>C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A GDP-fucose in which the fucosyl residue has L-configuration. It is a conjugate acid of GDP-L-fucose(2-). It is also related to or classified as GDP-fucose.
The molecule <smiles>ClC=1N=C(C=C(C1)C(F)(F)F)C(O)=O</smiles> is 6-Chloro-4-(trifluoromethyl)pyridine-2-carboxylic acid. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>C(C(=O)CO)O</smiles> is a ketotriose consisting of acetone bearing hydroxy substituents at positions 1 and 3. The simplest member of the class of ketoses and the parent of the class of glycerones. It has a role as a metabolite, an antifungal agent, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a ketotriose and a primary alpha-hydroxy ketone.
The molecule <smiles>C(C(C(=O)[O-])[NH3+])O</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amnio group of serine. It is a tautomer of a serine.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)O</smiles> is a glycosyl glycoside consisting of beta-D-galactopyranose and D-galactopyranose residues joined by a (1->1) glycosidic bond. It is a glycosyl glycoside and a partially-defined glycan. It derives from a beta-D-galactose and a D-galactopyranose.
The molecule <smiles>C[Se]C[C@@H](C(=O)O)[NH3+]</smiles> is an L-alpha-amino acid cation having methylselanylmethyl as the side-chain. It is a conjugate acid of a Se-methyl-L-selenocysteine. It is an enantiomer of a Se-methyl-D-selenocysteinium.
The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](C)NC=O)O)O</smiles> is a ceramide that consists of 1-deoxy-4-hydroxysphinganine in which one of the hydrogens of the amino group is substituted by a fatty acyl group. It is a ceramide and a member of phytoceramides.
The molecule <smiles>C=1C(=C(C(=CC1C(F)(F)F)Cl)N2N=C(C(=O)C)C(=C2N)S(=O)C)Cl</smiles> is A phenylpyrazole insecticide that is 3-acetyl-1H-pyralole which is substituted at positions 1, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, methylsulfinyl, and amino groups, respectively. A GABA-gated chloride channel antagonist, it was formerly used as an insecticide and acaricide for the control of sucking and chewing insect pests. It has the role of acaricide. It has the role of nematicide. It has the role of GABA-gated chloride channel antagonist. It is also related to or classified as sulfoxide . It is also related to or classified as dichlorobenzene . It is also related to or classified as phenylpyrazole insecticide, primary amino compound, aromatic ketone, (trifluoromethyl)benzenes.
The molecule <smiles>ClC1=CC=C(NCCC(O)=O)C=C1</smiles> is 3-(4-Chloroanilino)propanoic acid. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1CC(C2=CC=CC=C2C1)C3=NCCN3.[N+](=O)(O)[O-]</smiles> is an organic nitrate salt obtained by reaction of equimolar amounts of tetryzoline and nitric acid. It is used as a drug for the temporary relief of discomfort and redness of eyes due to minor eye irritations. It has a role as a vasoconstrictor agent, an ophthalmology drug and a sympathomimetic agent. It contains a tetryzoline(1+).
The molecule <smiles>[O-]C(=O)C[C@@H]1NC(=O)NC1=O</smiles> is the conjugate base of L-5-carboxymethylhydantoin; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CCCCCCC[C@H](CC(=O)O[C@H](CCCCCCC)CC(=O)[O-])O</smiles> is a 3-hydroxydecanoyl-3-hydroxydecanoate resulting from the deprotonation of the carboxy group of (R,R)-3-(3-hydroxydecanoyloxy)decanoic acid. The major species at pH 7.3. It is a conjugate base of a (R,R)-3-(3-hydroxydecanoyloxy)decanoic acid.
The molecule <smiles>C1C[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N2C1)CC3=CC=C(C=C3)O)CC4=CC=CC=C4)CC5=CC=CC=C5</smiles> is a homodetic cyclic peptide composed of glycyl, L-phenylalanyl, L-tyrosyl, L-prolyl and L-phenylalanyl residues joined sequentially to give a 15-membered macrocycle. Isolated from Dianthus superbus var longicalycinus, it exhibits anti-cancer activity. It has a role as a metabolite and an antineoplastic agent. It is a homodetic cyclic peptide and a macrocycle.
The molecule <smiles>ClC=1C=C(O)C=CC1F</smiles> is 3-Chloro-4-fluorophenol. It is also related to or classified as organofluorine compound . It is also related to or classified as halophenol .
The molecule <smiles>CCCC(=O)OCC(CO)O</smiles> is a 1-monoglyceride resulting from the formal esterification of butyric acid with one of the primary hydroxy groups of glycerol. The R enantiomer is bioactive. It is a 1-monoglyceride, a fatty acid ester, a diol and a butyrate ester. It derives from a butyric acid.
The molecule <smiles>[212Po]</smiles> is the radioactive isotope of polonium with relative atomic mass 211.988852 and half-life of 0.299 mus. It is also related to or classified as polonium atom .
The molecule <smiles>C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C</smiles> is a glucocorticoid, a 20-oxo steroid, a 21-hydroxy steroid, a 17alpha-hydroxy steroid, a fluorinated steroid, an 11beta-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It has a role as an anti-inflammatory drug, an anti-asthmatic agent and an immunosuppressive agent. It derives from a hydride of a pregnane.
The molecule <smiles>CC(C)OC1CN(C1)C2=NC(=NC3=C2N=CN3[C@@H]4C[C@@H](C=C4)CO)N</smiles> is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by a 3-isopropoxyazetidin-1-yl group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has a role as an antiviral agent. It derives from an abacavir.
The molecule <smiles>CCC[NH3+]</smiles> is an ammonium ion that is the conjugate acid of propylamine. It is a conjugate acid of propylamine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>NC(=O)NC(CCC(O)=O)C(O)=O</smiles> is A glutamic acid derivative that is glutamic acid substituted by a carbamoyl group at the nitrogen atom. It has the role of human metabolite. It is a conjugate acid of N-carbamoylglutamate(2-). It is also related to or classified as glutamic acid derivative, ureas.
The molecule <smiles>C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=C(N)NC3=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A GDP-L-fucose in which the anomeric oxygen is on the same side of the fucose ring as the methyl substituent. It has the role of mouse metabolite. It has the role of plant metabolite. It is a conjugate acid of GDP-beta-L-fucose(2-). It is also related to or classified as GDP-L-fucose .
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]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)[O-])CO)O)O)O)O)O</smiles> is a flavonoid oxoanion that is the conjugate base of vitexin 2''-O-beta-L-rhamnoside obtained by deprotonation of the OH group at position 7 on the chromene. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a plant metabolite. It is a conjugate base of a vitexin 2''-O-beta-L-rhamnoside.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCC/C=C\\CCCCCCCC)O</smiles> is a N-acylsphingosine in which the ceramide N-acyl group is specified as (17Z)-hexacosenoyl. It has a role as a mouse metabolite. It derives from a (17Z)-hexacosenoic acid.
The molecule <smiles>ClC=1N=CC=CC1C(O)=O</smiles> is 2-Chloronicotinic acid. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>CO/C(=C/1\\C2=CC=CC=C2NC1=O)/C3=CC=CC=C3</smiles> is an indole alkaloid that is 1,3-dihydro-2H-indol-2-one substituted by a methoxy(phenyl)methylidene group at position 3 (the 3E stereoisomer). Isolated from Isatis costata, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is an indole alkaloid, a member of indolones and an enol ether.
The molecule <smiles>CCCCC/C=C\\CC(=O)CC/C=C/C=C\\[C@H](CCCC(=O)[O-])O</smiles> is an icosanoid anion that is the conjugate base of 10,11-dihydro-12-oxoleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 10,11-dihydro-12-oxoleukotriene B4.
The molecule <smiles>CN(C)CC[C@@H](C1=CC=C(C=C1)Br)C2=CC=CC=N2.C(=C\\C(=O)O)\\C(=O)O</smiles> is the maleic acid salt of the (pharmacologically active) (S)-(+)-enantiomer of brompheniramine. A histamine H1 receptor antagonist, it is used for the symptomatic relief of allergic conditions, including rhinitis and conjunctivitis. It has a role as a H1-receptor antagonist and an anti-allergic agent. It contains a dexbrompheniramine.
The molecule <smiles>O=C(N(C1=CC=C(C=C1)C)C2CCN(CCC=3C=CC=CC3)CC2)CC</smiles> is A monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-(4-methylphenyl)-1-(2-phenylethyl)piperidin-4-amine with propanoic acid. It is a fentanyl analog that is used as a recreational drug. It has the role of opioid analgesic. It has the role of mu-opioid receptor agonist.   It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as piperidines, toluenes, tertiary amino compound.
The molecule <smiles>CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5.CS(=O)(=O)O</smiles> is a methanesulfonate (mesylate) salt that is the monomesylate salt of imatinib. Used for treatment of chronic myelogenous leukemia and gastrointestinal stromal tumours. It has a role as an antineoplastic agent, an apoptosis inducer, a tyrosine kinase inhibitor and an anticoronaviral agent. It contains an imatinib.
The molecule <smiles>OC=1C(=CC=CC1)C#N</smiles> is 2-Cyanophenol. It is also related to or classified as nitrile . It is also related to or classified as benzenes.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 23 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>C1CN=C(N1)NC2=C(C3=NC=CN=C3C=C2)Br</smiles> is a quinoxaline derivative, a secondary amine and a member of imidazoles. It has a role as an adrenergic agonist, an antihypertensive agent and an alpha-adrenergic agonist.
The molecule <smiles>CCCCCC(=O)CC[C@H]1[C@@H](C[C@@H]([C@@H]1CCCCCCC(=O)[O-])O)O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of 13,14-dihydro-15-keto-PGF1alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13,14-dihydro-15-keto-PGF1alpha.
The molecule <smiles>ClC=1N=C(C=2OC=CC2)C=CN1</smiles> is 2-Chloro-4-(2-furyl)pyrimidine. It is also related to or classified as organohalogen compound . It is also related to or classified as pyrimidines.
The molecule <smiles>CN(C)C(CSS(=O)(=O)[O-])CSS(=O)(=O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of thiosultap. An insecticide used to control various pests on rice, vegetable, and fruit trees. It has a role as an insecticide. It contains a thiosultap(2-).
The molecule <smiles>O=C(N(C=1C=CC=CC1)C2CCN(CCC=3C=CC=CC3)CC2)CCC</smiles> is A monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-phenyl-1-(2-phenylethyl)piperidin-4-amine with butanoic acid. It is a fentanyl analog that is used as a recreational drug. It has the role of opioid analgesic. It has the role of mu-opioid receptor agonist. It is also related to or classified as anilide .  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as piperidines, tertiary amino compound.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)C3C(C(=NC(=O)N3[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O)N)N)COP(=O)(O)O)O</smiles> is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, an aminopyrimidine, a pyrimidone and a ring assembly.