jablonkagroup/chebi_20 huggingface dataset:
SMILES: C#CCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
The molecule is a beta-D-glucoside that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen is replaced by a but-3-yn-1-yl group. It derives from a but-3-yn-1-ol.
SMILES: CCC1(C(=O)NC(=NC1=O)[O-])C2=CC=CC=C2.[Na+]
The molecule is a barbiturate that is the sodium salt of phenobarbital (barbituric acid substituted at C-5 by ethyl and phenyl groups). It is an organic sodium salt and a member of barbiturates. It contains a phenobarbital.
SMILES: CC/C=C\\C=C\\C=C\\C=C/CCCCCCCC(=O)[O-]
The molecule is a straight-chain, unsaturated, long-chain fatty acid anion that is the conjugate base of cis-parinaric acid, arising from deprotonation of the carboxylic acid group. It is a long-chain fatty acid anion, a straight-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (9Z,11E,13E,15Z)-octadecatetraenoic acid.
SMILES: C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O
The molecule is a glycosyloxyflavone that is apigenin substituted kaempferol in which the hydroxyl hydrogen at position 3 is replaced by a beta-D-xylosyl residue It has a role as a metabolite. It is a monosaccharide derivative, a glycosyloxyflavone and a trihydroxyflavone. It derives from a kaempferol. It is a conjugate acid of a kaempferol 3-O-beta-D-xyloside(1-).
SMILES: CC/C=C\\C/C=C\\CC(/C=C/C=C\\C/C=C\\CCCC(=O)[O-])O
The molecule is a hydroxyicosapentaenoic acid that consists of 5Z,8Z,10E,14Z,17Z-icosapentaenoic acid bearing an additional 12-hydroxy substituent. It has a role as a mouse metabolite. It is a conjugate acid of a 12-HEPE(1-).
SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C3C[C@H](C([C@@H](C3)O)CCCO)O)C
The molecule is a vitamin D that is 19-norcalcitriol carring an additional 3-hydroxypropyl substituent at position 2. A synthetic analogue of vitamin D, it exhibits anticancer properties. It has a role as an antineoplastic agent and an angiogenesis modulating agent. It is a tetrol, an olefinic compound, a vitamin D and a seco-cholestane.
SMILES: CC(C)(C=C)C1=C(C2=CC=CC=C2N1)C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3
The molecule is a cyclic dipeptide that is brevianamide F (cyclo-L-Trp-L-Pro) substituted at position 2 on the indole ring by a 1,1-dimethylallyl group. It is a dipeptide, a member of indoles, a pyrrolopyrazine and an indole alkaloid. It derives from a brevianamide F.
SMILES: CN1[C@@H](CCC[C@@H]1CC(=O)C2=CC=CC=C2)C[C@@H](C3=CC=CC=C3)O
The molecule is an optically active piperidine alkaloid having a 2-oxo-2-phenylethyl substituent at the 2-position and a 2-hydroxy-2-phenylethyl group at the 6-position. It has a role as a nicotinic acetylcholine receptor agonist. It is a piperidine alkaloid, a tertiary amine and an aromatic ketone.
SMILES: C[C@H](CCCCCCCC/C=C/C(=O)O)O
The molecule is an (omega-1)-hydroxy fatty acid that is (2E)-tridec-2-enoic acid in which the 12-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a medium-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid.
SMILES: CC1=CC(=C(N=C1)C2=N[C@](C(=O)N2)(C)C(C)C)C(=O)[O-]
The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (R)-imazapic. It is a conjugate base of a (R)-imazapic. It is an enantiomer of a (S)-imazapic(1-).
SMILES: CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H](C2[C@H]5OC(=O)C)N3[C@@H]1O)C6=CC=CC=C6N4C
The molecule is an acetate ester and a hemiaminal. It derives from an ajmaline. It is a conjugate base of a 17-O-acetylajmalinium.
SMILES: CCCCCCCCCCCCCCC[C@@H](CC(=O)O)O
The molecule is a 3-hydroxyoctadecanoic acid in which the chiral centre has S configuration. It is an enantiomer of a (R)-3-hydroxyoctadecanoic acid.
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCC)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O
The molecule is a 1-alkyl-2-acyl-3-(3-O-sulfo-beta-D-galactosyl)-sn-glycerol (seminolipid) in which the alkyl and acyl substituents at O-1 and O-2 respectively are pentyl and icosanoyl.
SMILES: CC1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N
The molecule is a substituted aniline that is sulfanilamide in which on of the hydrogens of the sulfonamide group has been replaced by a 5-methylpyrimidin-2-yl group. It has a role as an antibacterial drug. It is a sulfonamide antibiotic, a substituted aniline and a member of pyrimidines.
SMILES: C[C@H]1[C@@H]([C@@](C[C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)[N+](=O)[O-])OC
The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-beta-L-evernitrose; major species at pH 7.3. It is a conjugate base of a dTDP-beta-L-evernitrose.
SMILES: C([C@@H](C(=O)[O-])N)S(=O)[O-]
The molecule is dianion of 3-sulfino-L-alanine arising from deprotonation of carboxy and sulfinate groups. It is a L-alpha-amino acid anion and an alkanesulfinate. It is a conjugate base of a 3-sulfino-L-alanine(1-).
SMILES: CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)[O-]
The molecule is a long-chain fatty acid anion that is the conjugate base of 9-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite, a hypoglycemic agent and an anti-inflammatory agent. It is a conjugate base of a 9-PAHSA.
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4([C@@H](CO)O)O)C)O
The molecule is a 17alpha-hydroxy-C21-steroid that is cortisol in which the 20-oxo group has been reduced to a hydroxy group. It is a metabolite of cortisol identified in the urine of horses and humans, and its urinary excretion is increased in obesity. It has a role as a human urinary metabolite and a mammalian metabolite. It is a 21-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 20-hydroxy steroid, an 11beta-hydroxy steroid and a 17alpha-hydroxy-C21-steroid. It derives from a cortisol.
SMILES: CSCCC(=O)/C(=C/[O-])/O
The molecule is conjugate base of 1,2-dihydroxy-5-(methylthio)pent-1-en-3-one arising from deprotonation of the 2-hydroxy group. It is a conjugate base of a 1,2-dihydroxy-5-(methylthio)pent-1-en-3-one.
SMILES: CCCCC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCCC(=O)[O-])OO
The molecule is a monocarboxylic acid anion that is the conjugate base of N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]-gamma-aminobutanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and a N-acyl-gamma-aminobutyrate. It is a conjugate base of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutyric acid.
SMILES: CCCCCCCC/C=C\\CCCCCCCCCCCCCC(=O)OCC(CO)O
The molecule is a fatty acid ester resulting from the formal condensation of the hydroxy group at position-1 of glycerol with the carboxy group of (15Z)-tetracosenoic acid. It is a 1-monoglyceride and a fatty acid ester. It derives from a glycerol and a (15Z)-tetracosenoic acid.
SMILES: CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCC)O)O
The molecule is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a decanoyl group attached to the nitrogen. It derives from an alpha-D-galactose and a decanoic acid.
SMILES: CC[C@H](C)C(=O)C1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
The molecule is a monosaccharide derivative that consists of multifidol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. Isolated from Acacia mearnsii, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent and a cyclooxygenase 1 inhibitor. It is a butanone, a monosaccharide derivative, a member of resorcinols and a beta-D-glucoside. It derives from a multifidol.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COS(=O)(=O)O)O)O)O)O
The molecule is a glycosylglucose derivative that consists of beta-D-glucose having a 6-sulfated beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is a glycosylglucose derivative and an oligosaccharide sulfate.
SMILES: C1=C(N=C(S1)N)/C(=N/OCC(=O)[O-])/C(=O)N[C@H]2[C@H](N(C2=O)S(=O)(=O)O)COC(=O)N
The molecule is the monocarboxylic acid anion formed by deprotonating carumonam at the carboxyl proton. It is a conjugate base of a carumonam.
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O
The molecule is a trisaccharide consisting of a beta-D-galactopyranose residue and two beta-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It derives from a beta-cellobiose and a beta-lactose.
SMILES: C[N+](C)(C)[C@@H](CC1=CN=C(N1)[Se]C[C@@H](C(=O)[O-])[NH3+])C(=O)[O-]
The molecule is an L-alpha-amino acid zwitterion formed from hercynylselenocysteine by transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a hercynylselenocysteine.
SMILES: C[C@@H](CCCC(C)C)[C@@H]1CC[C@]2([C@]1(CC[C@H]3[C@H]2CC=C4[C@@]3([C@@H](CC(=O)C4(C)C)O)C)C)C
The molecule is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanost-5-ene substituted by an oxo group at position 3 and a beta-hydroxy group at position 1. It has a role as a plant metabolite. It is a cyclic terpene ketone, a secondary alcohol, a tirucallane triterpenoid and a 3-oxo-Delta(5)-steroid.
SMILES: C1=CC(=CC=C1C[C@@H](C(=O)[O-])[NH3+])N
The molecule is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 4-amino-L-phenylalanine; major species at pH 7.3. It is a tautomer of a 4-amino-L-phenylalanine.
SMILES: C1=CC(=CC=C1N)S(=O)(=O)[O-]
The molecule is an aminobenzenesulfonate that is the conjugate base of 4-aminobenzenesulfonic acid. It has a role as a xenobiotic metabolite. It is a conjugate base of a 4-aminobenzenesulfonic acid.
SMILES: CCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O
The molecule is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 17 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
SMILES: C(CC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)[C@H](C(=O)O)N
The molecule is an oligopeptide comprising five D-glutamic acid residues linked by peptidic bonds between the amino and gamma-carboxy groups. It derives from a D-glutamic acid.
SMILES: C[N+]1(CCCC1)CC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\\OC)/C4=CSC(=N4)N)SC2)C(=O)[O-]
The molecule is a cephalosporin bearing (1-methylpyrrolidinium-1-yl)methyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has a role as an antibacterial drug. It is a cephalosporin and an oxime O-ether. It is a conjugate base of a cefepime(1+).
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (7Z,10Z,13Z,16Z)-docosatetraenoic acid. It is a member of the n-6 PUFA and is the product of linoleic acid metabolism. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid. It is a conjugate acid of a (7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA(4-).
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H](C2=O)O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
The molecule is a steroid glucosiduronic acid that is 16alpha-hydroxyestrone in which the phenolic hydrogen has been replaced by a beta-D-glucuronyl residue. It is a steroid glucosiduronic acid, a 16alpha-hydroxy steroid, a 17-oxo steroid, a beta-D-glucosiduronic acid and a secondary alpha-hydroxy ketone. It derives from a 16alpha-hydroxyestrone. It is a conjugate acid of a 16alpha-hydroxyestrone 3-O-(beta-D-glucuronide)(1-).
SMILES: C1=CC=C(C=C1)OCC(=O)O
The molecule is a monocarboxylic acid that is the O-phenyl derivative of glycolic acid. A metabolite of 2-phenoxyethanol, it is used in the manufacture of pharmaceuticals, pesticides, fungicides and dyes. It has a role as a human xenobiotic metabolite, an Aspergillus metabolite, a plant growth retardant and an allergen. It is a monocarboxylic acid and an aromatic ether. It derives from a glycolic acid. It is a conjugate acid of a phenoxyacetate.
SMILES: CC1(C[C@@H]1C(=O)N/C(=C\\CCCCSC[C@@H](C(=O)O)N)/C(=O)O)C
The molecule is the thioether resulting from the formal oxidative coupling of the thiol group of L-cysteine with the 7-position of (2Z)-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hept-2-enoic acid. It is an inhibitor of dehydropeptidase I (membrane dipeptidase, 3.4.13.19), an enzyme found in the brush border of renal tubes and responsible for degrading the antibiotic imipenem. Cilastatin is therefore administered (as the sodium salt) with imipenem to prolong the antibacterial effect of the latter by preventing its renal metabolism to inactive and potentially nephrotoxic products. Cilastatin also acts as a leukotriene D4 dipeptidase inhibitor, preventing the metabolism of leukotriene D4 to leukotriene E4. It has a role as a protease inhibitor, an EC 3.4.13.19 (membrane dipeptidase) inhibitor, a xenobiotic and an environmental contaminant. It is a non-proteinogenic L-alpha-amino acid, a L-cysteine derivative, an organic sulfide and a carboxamide. It is a conjugate acid of a cilastatin(1-).
SMILES: C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3(C2=CC(=O)[C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C
The molecule is an ergostanoid that is (22E)-ergosta-7,22-diene substituted by hydroxy groups at positions 3, 5 and 9 and an oxo group at position 6 (the 3beta,5alpha stereoisomer). It has been isolated from Aspergillus ochraceus. It has a role as an Aspergillus metabolite. It is a 3beta-hydroxy steroid, a 5alpha-hydroxy steroid, a 9-hydroxy steroid, a 6-oxo steroid, an ergostanoid and a tertiary alpha-hydroxy ketone.
SMILES: C([C@H](/C=C/C(=O)C(=O)[O-])C(=O)[O-])C(=O)[O-]
The molecule is a tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of (2R,3E)-5-oxopent-3-ene-1,2,5-tricarboxylic acid; major species at pH 7.3. It is a conjugate base of a (2R,3E)-5-oxopent-3-ene-1,2,5-tricarboxylic acid.
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\CCCCCC
The molecule is a 1,2-diacyl-sn-glycerol that has palmitoyl and palmitoleoyl as 1- and 2-acyl groups respectively. It has a role as a mouse metabolite. It derives from a palmitoleic acid and a hexadecanoic acid.
SMILES: CN(C(=N)N[N+](=O)[O-])N=O
The molecule is an N-nitroguanidine compound having nitroso and methyl substituents at the N'-position It has a role as an alkylating agent. It derives from a nitroguanidine.
SMILES: CC1=C(SC=[N+]1CC2=CN=C(NC2=O)C)CCO
The molecule is a 1,3-thiazolium cation that is 5-(2-hydroxyethyl)-4-methyl-1,3-thiazole alkylated at the N3 position by a (2-methyl-4-oxo-1,4-dihydropyrimidin-5-yl)methyl group. It has a role as an antimetabolite and a vitamin B1 antagonist.
SMILES: CC(=CCOP(=O)(O)OP(=O)(O)O)C
The molecule is a prenol phosphate that is a phosphoantigen comprising the O-pyrophosphate of prenol. It has a role as an epitope, a phosphoantigen, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a prenyl diphosphate(3-).
SMILES: CC(C#C)OC1=C(C=C(C(=C1)N2C(=O)C3=C(C2=O)CCCC3)F)Cl
The molecule is a dicarboximide that is 4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione in which the nitrogen has been substituted by a 5-(but-3-yn-2-yloxy)-4-chloro-2-fluorophenyl group. It is a dicarboximide, a terminal acetylenic compound, an aromatic ether, a member of monofluorobenzenes, a member of monochlorobenzenes and a pyrroline.
SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)C(C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O
The molecule is a multi-methyl-branched fatty acyl-CoA having 2-hydroxyphytanoyl as the S-acyl group. It is a hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA, a multi-methyl-branched fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a phytanoyl-CoA and a 2-hydroxyphytanic acid. It is a conjugate acid of a 2-hydroxyphytanoyl-CoA(4-).
SMILES: CC1=CC(=C(C2=CC(=C(C=C2)N)C)C3=CC(=C(C=C3)N)C)C=CC1=N.Cl
The molecule is a hydrochloride that is the monohydrochloride of 4-[(4-aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline. One of the minor constituents of Basic fuchsin, together with pararosanilin, rosanilin and magenta II. It has a role as a histological dye and a fluorochrome. It contains a new fuchsin(1+).
SMILES: CC(C)OC(=O)C(=C1SCCS1)C(=O)OC(C)C
The molecule is a malonate ester that is diisopropyl malonate in which the two methylene hydrogens at position 2 are replaced by a 1,3-dithiolan-2-ylidene group. An insecticide and fungicide used to control a range of diseases including Pyricularia oryzae, Helminthosporium sigmoideum and Fusarium nivale. It has a role as an insecticide, an environmental contaminant, a phospholipid biosynthesis inhibitor and an antifungal agrochemical. It is a malonate ester, a member of dithiolanes and an isopropyl ester. It derives from a malonic acid. It derives from a hydride of a 1,3-dithiolane.
SMILES: C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N
The molecule is a member of the class of pyrazines resulting from the formal monoacylation of guanidine with the carboxy group of 3,5-diamino-6-chloropyrazine-2-carboxylic acid. It has a role as a sodium channel blocker and a diuretic. It is a member of pyrazines, an organochlorine compound, an aromatic amine and a member of guanidines. It is a conjugate base of an amiloride(1+).
SMILES: C1CN[C@@H]([C@H]1O)C(=O)O
The molecule is the (3S)-trans-diastereomer of 3-hydroxy-L-proline. It has a role as a metabolite. It is a tautomer of a trans-3-hydroxy-L-proline zwitterion.
SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=O)O
The molecule is a steroid acid that is 23,24-bisnor-chol-4-en-22-oic acid bearing an additional oxo substituent at position 3. It is a steroid acid and a 3-oxo-Delta(4) steroid. It is a conjugate acid of a 3-oxo-23,24-bisnorchol-4-en-22-oate. It derives from a hydride of a pregnane.
SMILES: C(CNC(=O)C(=O)O)[C@@H](C(=O)O)N
The molecule is a monocarboxylic acid amide obtained by the formal condensation of the amino group at position 4 of L-2,4-diaminobutyric acid with the carboxy group of oxalic acid. It has a role as a metabolite. It is an alpha,omega-dicarboxylic acid and a monocarboxylic acid amide. It derives from a L-2,4-diaminobutyric acid and an oxalic acid.
SMILES: CC(=O)O.CC(=O)O.C1CCC(CC1)N.N.Cl[Pt]Cl
The molecule is a platinum coordination entity that consists of a central platunum atom bound to chloro (x2), acetate (x2), amino, and cyclohexylamino groups. Used for treatment of advanced prostate cancer. It has a role as an antineoplastic agent.
SMILES: CCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCC)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O
The molecule is 6-deoxy-D-glucos-6-yl corynomycolate in which the configurations at the 2- and 3-positions of the corynomycolate moiety are both R.
SMILES: CC/C=C\\C/C=C\\C=C\\C(CCCCCCCC(=O)O)OO
The molecule is a lipid hydroperoxide, obtained by the formal substitution of a hydrogen at position 9 of (10E,12Z,15Z)-octadeca-10,12,15-trienoic acid by a hydroperoxy group. It is a conjugate acid of a (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate.
SMILES: C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=O)NC(=N4)N)N=C3[N+](=O)[O-])O)OP(=O)(O1)[O-]
The molecule is a 3',5'-cyclic purine nucleotide that is guanosine 3',5'-cyclic monophosphate(1-) in which the hydrogen at position 8 on the purine fragment has been replaced by a nitro group; major species at pH 7.3. It derives from a 3',5'-cyclic GMP(1-). It is a conjugate base of an 8-nitroguanosine 3',5'-cyclic monophosphate.
SMILES: CC(C)(C)N1C(=O)C(=C(N1)C2=C(C=C(C=C2)Cl)Cl)C(=O)C3=C(C=C(C=C3)S(=O)(=O)C)Cl
The molecule is a dichlorobenzene, a sulfone, an aromatic ketone and a benzoylpyrazole. It has a role as an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor.
SMILES: C[SnH](C)C
The molecule is an organotin compound that consists of stannane in which three of the four hydrogens are substituted by methyl groups. It has a role as a neurotoxin. It derives from a hydride of a stannane.
SMILES: CC1=C(C=CC=C1Cl)NC2=C(C=CC=N2)C(=O)O.C(CCN)C[C@@H](C(=O)O)N
The molecule is an organoammonium salt obtained by combining clonixin with one molar equivalent of L-lysine. Used for treatment of renal colic, muscular pain and moderately severe migraine attacks. It has a role as a vasodilator agent, a platelet aggregation inhibitor, a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a lipoxygenase inhibitor. It contains a L-lysinium(1+) and a clonixin(1-).
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)([O-])[O-])O
The molecule is a 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of dTMP; major species at pH 7.3. It has a role as a human metabolite. It is a 2'-deoxynucleoside 5'-monophosphate(2-) and a pyrimidine 2'-deoxyribonucleoside 5'-phosphate(2-). It is a conjugate base of a dTMP(-).
SMILES: CC(C)(/C=N/OC(=O)NC)SC
The molecule is the oxime carbamate resulting from the addition of 2-methyl-2-(methylsulfanyl)propanaldoxime to methyl isocyanate. A member of the class of oxime carbamate insecticides, aldicarb is a mixture of E and Z isomers; it is not known which isomer is more active. It has a role as a carbamate insecticide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and a nematicide. It derives from a 2-methyl-2-(methylsulfanyl)propanal oxime and a methyl isocyanate.
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)/C=C/CCCC(=O)O)O
The molecule is the S-(2,3-didehydropimeloyl) derivative of coenzyme A. It is a 2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a hept-2-enedioic acid and a pimeloyl-CoA. It is a conjugate acid of a 2,3-didehydropimeloyl-CoA(5-).
SMILES: C.C.C.C.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
The molecule is a clathrate compound that is an ice-like solid that consists of methane which is trapped within the crystal structure of water. It has formula CH4.5.75H2O or 4CH4.23H2O. It contains a methane and a water.
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
The molecule is a wax ester resulting from the formal condensation of both the hydroxy groups of hexadecane-1,2-diol with two molecules of palmitic acid. It is a hexadecanoate ester and a wax ester. It derives from a hexadecanoic acid and a 1,2-hexadecanediol.
SMILES: C([C@@H](C(=O)[O-])OP(=O)([O-])[O-])S(=O)(=O)[O-]
The molecule is a quadruply-charged carboxyalkyl phosphate oxoanion resulting from global deprotonation of (2R)-O-phospho-3-sulfolactic acid. It derives from a (R)-lactate. It is a conjugate base of a (2R)-O-phospho-3-sulfolactic acid.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)CO)O[C@H]6[C@H]([C@H](O[C@H]([C@@H]6O)O[C@@H]7[C@H](OC([C@@H]([C@H]7O)O)O)CO)CO)O)NC(=O)C)O)O)O
The molecule is a branched derivative heptasaccharide consisting of the tetrasaccharide derivative beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose where the galactosyl residue at the non-reducing end has alpha-L-fucosyl and N-acetyl-alpha-D-galactosaminyl residues attached at the 2- and 3-positions respectively and the glucosaminyl residue has an alpha-L-fucosyl residue attached at the 3-position. It is a galactosamine oligosaccharide, a glucosamine oligosaccharide and a heptasaccharide derivative.