jablonkagroup/chebi_20 huggingface dataset:
SMILES: C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@H]5C4=C[C@@H](C67[C@]5(CC[C@@]6([C@](OC7=O)(C)C(=O)CCC(C)(C)O)O)C)O)C)OS(=O)(=O)[O-])O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)OC)O)O
The molecule is an organosulfate oxoanion obtained by the deprotonation of the sulfo group of holothurin A3 acid. It is a conjugate base of a holothurin A3 acid.
SMILES: CCCCCCCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C
The molecule is an O-acyl-D-carnitine in which the acyl group specified as octanoyl. It is an O-octanoylcarnitine and an O-acyl-D-carnitine. It is an enantiomer of an O-octanoyl-L-carnitine.
SMILES: C(/C=C/C(=O)C(=O)O)C(=O)O
The molecule is the oxo dicarboxylic acid that is hex-3-enedioic acid oxo-substituted at C-2; the stereochemistry of the C=C double bond is unspecified. It is a conjugate acid of a 2-oxohex-3-enedioate.
SMILES: CCCCCCCCCCCCCCCCCC(=O)[O-].[Na+]
The molecule is an organic sodium salt comprising equal numbers of sodium and stearate ions. It has a role as a detergent. It contains an octadecanoate.
SMILES: C1=C[C@@H]([C@@H]([C@H]1NCC2=CNC3=C2C(=O)NC(=N3)N)O)O
The molecule is a pyrrolopyrimidine. It has a role as an Escherichia coli metabolite. It is a conjugate base of a queuine(1+).
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)CO
The molecule is a tetracyclic triterpenoid that is lanost-8-ene carrying two hydroxy substituents at positions 3beta and 30. It has a role as a human metabolite. It is a 3beta-sterol and a tetracyclic triterpenoid. It derives from a hydride of a lanostane.
SMILES: CC(=O)C1=C(C=C(OC1=O)CCC(=O)O)O
The molecule is an oxo monocarboxylic acid that is propionic acid carrying a 3-acetyl-4-hydroxy-2-oxo-2H-pyran-6-yl group at position 3; it is produced by the fungus Aspergillus oryzae It has a role as a fungal metabolite. It is an oxo monocarboxylic acid, a methyl ketone, an aromatic ketone and a member of 2-pyranones.
SMILES: C(CCCC(=O)O)CC/C(=C/C(=O)O)/O
The molecule is a dicarboxylic acid that is dec-2-enedioic acid substituted at position 3 by a hydroxy group (the Z-geoisomer). It is a dicarboxylic acid, an enol and a 3-hydroxy carboxylic acid.
SMILES: CCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5[C@H]([C@@H](C(=N5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)O)[C@H](C4=O)C(=O)OC)C)CO.[Mg+2]
The molecule is a chlorophyllide, a dicarboxylic acid monoester and a methyl ester. It derives from a chlorophyllide a. It is a conjugate acid of a 7(1)-hydroxychlorophyllide a(1-).
SMILES: C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])NC(=O)[C@@H](C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O
The molecule is trianion of UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine(3-) arising from deprotonation of diphosphate and carboxy groups and protonation of the side-chain amino group of the lysyl residue; major species at pH 7.3. It is a nucleotide-sugar oxoanion and a peptide anion. It is a conjugate base of an UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine.
SMILES: CC(C)C[C@@H](C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21
The molecule is an N-acyl-L-amino acid that is the N-indole-3-acetyl derivative of L-leucine. It is a N-acyl-L-amino acid, a L-leucine derivative and a N-(indole-3-acetyl)leucine.
SMILES: C1C[C@@H](CC(=O)C1)CC(=O)O
The molecule is an oxo monocarboxylic acid that is acetic acid in with one of the methyl hydrogens is replaced by a 3-oxocyclohexyl group (the S-enantiomer). It has a role as a bacterial xenobiotic metabolite. It is an oxo monocarboxylic acid and an alicyclic ketone.
SMILES: [H+].CCCCCCOC(=O)/N=C(\\C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4)/N
The molecule is an organic cation that is the conjugate acid of dabigatran etexilate. It is a conjugate acid of a dabigatran etexilate.
SMILES: CC(C)[C@@]1(C(=O)NC(=N1)C2=C(C=CC=N2)C(=O)O)C
The molecule is a 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinic acid that has R configuration. It is a conjugate acid of a (R)-imazapyr(1-). It is an enantiomer of a (S)-imazapyr.
SMILES: C(CCN)CC=O
The molecule is an omega-aminoaldehyde that is pentanal which is substituted at position 5 by an amino group. It is an intermediate in the biosynthesis of L-lysine derived alkaloids. It has a role as a plant metabolite. It is a conjugate base of a 5-ammoniopentanal.
SMILES: CC(=CCC[C@]\\1(C/C=C(\\C(=O)/C=C/[C@@]([C@@H](/C=C1)OC(=O)C=C(C)C)(C)O)/CO)C)C
The molecule is a vibsane diterpenoid that is (2Z,6E,10E)-cycloundeca-2,6,10-trien-1-one which is substituted at positions 2, 5, 5, 8, 9, and 9 by hydroxymethyl, methyl, 2-methylpent-2-en-5-yl, 3-methylbut-2-enoyloxy, hydroxy, and methyl groups, respectively (the 5S,8R,9R stereoisomer). It has been found to inhibit root growth in rice seedlings (IC50 0.14 mM). It has a role as a plant metabolite and a plant growth retardant. It is a vibsane diterpenoid, an enone, a cyclic terpene ketone and a tertiary alcohol. It derives from a 3-methylbut-2-enoic acid.
SMILES: C[C@H](CC[C@@H](C(C)C)OS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)[O-])C)C
The molecule is a steroid sulfate oxoanion obtained by deprotonation of the sulfo groups of (24S)-hydroxycholesterol 3,24-disulfate. It is a conjugate base of a (24S)-hydroxycholesterol 3,24-disulfate.
SMILES: C1=CC=C2C(=C1)N=C3C=CC=CC3=N2
The molecule is an azaarene that is anthracene in which the carbon atoms at positions 9 and 10 are replaced by nitrogen atoms. It is a mancude organic heterotricyclic parent, a heteranthrene, a polycyclic heteroarene, a member of phenazines and an azaarene.
SMILES: CC(=O)N[C@H](C=O)[C@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O
The molecule is an organophosphate oxoanion resulting from the removal of both protons from the phosphate group of N-acetyl-D-mannosamine 6-phosphate. It has a role as a human metabolite. It is a conjugate base of an aldehydo-N-acetyl-D-mannosamine 6-phosphate.
SMILES: C(CCCCCCCCCCCCCCC(=O)[O-])CCCCCCCCCCCCCCO
The molecule is a hydroxy fatty acid anion that is the conjugate base of omega-hydroxytriacontanoic acid, obtained by deprotonation of the carboxy group. It is an ultra-long-chain fatty acid anion and an omega-hydroxy-ultra-long-chain fatty acid anion. It is a conjugate base of an omega-hydroxytriacontanoic acid.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC(=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 (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from an (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoic acid. It is a conjugate acid of an (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-CoA(4-).
SMILES: CC1=CC(=CC2=C1C=CC(=C2C(=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)OC
The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 2-hydroxy-7-methoxy-5-methyl-1-naphthoyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-hydroxy-7-methoxy-5-methyl-1-naphthoyl-CoA.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@]2([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O
The molecule is a glycosyl glycoside prepared from alpha-D-glucopyranosyl and beta-D-fructofuranose residues. It has a role as a sweetening agent and a bacterial metabolite.
SMILES: C1=CC=C2C(=C1)C=CC3=C2C4=C(C=CC=C4O)C=C3
The molecule is a hydroxybenzo[c]phenanthrene that is benzo[c]phenanthrene in which the hydrogen at position 1 has been replaced by a hydroxy group. A metabolite of benzo[c]phenanthrene. It has a role as a xenobiotic metabolite.
SMILES: CC1=CN(C(=O)NC1C2=C(C(=NC(=O)N2[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N)O)[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O
The molecule 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.
SMILES: COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@H]3C[C@@H]4CCN3C[C@@H]4C=C)O
The molecule is a cinchona alkaloid consisting of cinchonine with the hydrogen at the 6-position of the quinoline ring substituted by methoxy. It has a role as an alpha-adrenergic antagonist, an antimalarial, an anti-arrhythmia drug, a sodium channel blocker, a muscarinic antagonist, a potassium channel blocker, a P450 inhibitor, an EC 1.14.13.181 (13-deoxydaunorubicin hydroxylase) inhibitor, an EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor and a drug allergen. It derives from a hydride of a cinchonan.
SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.C1CN(CC1N)C2=C(C=C3C(=O)C(=CN(C3=N2)C4=C(C=C(C=C4)F)F)C(=O)O)F.O
The molecule is a racemate comprising equimolar amounts of (R)- and (S)-tosufloxacin tosylate hydrate. It has a role as an antimicrobial agent, an antiinfective agent, a DNA synthesis inhibitor, a hepatotoxic agent and a topoisomerase IV inhibitor. It contains a (S)-tosufloxacin tosylate hydrate, a (R)-tosufloxacin tosylate hydrate and a tosufloxacin tosylate.
SMILES: CCCCC/C=C/C=C/C1=C(C(=O)C2=C(O1)C(=C)N(C2=O)C)O
The molecule is a member of the class of pyranopyrroles with formula C18H21NO4, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite and a marine metabolite. It is a gamma-lactam, an enol, a pyranopyrrole and a cyclic ketone.
SMILES: CC1=C(C(C[C@@H](C1=O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)[C@H](CC2(C)C)O)C)\\C)\\C)/C)/C
The molecule is a carotenone that consists of beta,beta-carotene-4,4'-dione bearing two hydroxy substituents at positions 3 and 3' (the 3S,3'S diastereomer). A carotenoid pigment found mainly in animals (crustaceans, echinoderms) but also occurring in plants. It can occur free (as a red pigment), as an ester, or as a blue, brown or green chromoprotein. It has a role as an anticoagulant, an antioxidant, a food colouring, a plant metabolite and an animal metabolite. It is a carotenone and a carotenol. It derives from a hydride of a beta-carotene.
SMILES: CC(CC(=O)O)C(=O)O
The molecule is a dicarboxylic acid that is butanedioic acid substituted at position 2 by a methyl group. It is a conjugate acid of a methylsuccinate.
SMILES: CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO[C@@]5(C[C@H]([C@H]([C@H](O5)[C@@H](CO)O)O)O)C(=O)O)O)O)O[C@@]6(C[C@H]([C@H]([C@H](O6)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)C(=O)O)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O
The molecule is lipid IVA glycosylated with four 3-deoxy-D-manno-octulosonic acid (KDO) residues. It is a conjugate acid of an alpha-Kdo-(2->8)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA(8-).
SMILES: C1=CC(=CN=C1)CO
The molecule is a member of the class of pyridines that is pyridine which is substituted by a hydroxymethyl group at position 3. It has a role as a vasodilator agent and an antilipemic drug. It is a member of pyridines and an aromatic primary alcohol.
SMILES: CC1=CCC2(CC1)C(=C)CCCC2(C)C
The molecule is a carbobicyclic compound and sesquiterpene that is spiro[5.5]undec-2-ene which is substituted by a methylidene group at position 11 and by methyl groups at positions 3, 7 and 7. It is a sesquiterpene and a carbobicyclic compound.
SMILES: CCCCCCCCCCCCCCCC(=O)OC/C=C(/C)\\C=C\\C=C(/C)\\C=C\\C1=C(CCCC1(C)C)C
The molecule is a retinyl ester obtained by formal condensation of the carboxy group of hexadecanoic acid with the hydroxy group of 13-cis-retinol. It derives from a 13-cis-retinol.
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)CO)O)O)O)O)O
The molecule is an amino trisaccharide consisting of two D-galactose residues, linked alpha(1->3), and an N-acetyl-D-glucosamine residue, linked alpha(1->4), at the reducing end. It is a glucosamine oligosaccharide and an amino trisaccharide.
SMILES: C(CCNCCCN)CNCCCN
The molecule is a polyazaalkane that is tetradecane in which the carbons at positions 1, 5, 10 and 14 are replaced by nitrogens. Spermine has broad actions on cellular metabolism. It has a role as an antioxidant, an immunosuppressive agent and a fundamental metabolite. It is a polyazaalkane and a tetramine. It is a conjugate base of a spermine(4+).
SMILES: CC1=CC2C(CCC(=C2CC1)C)C(C)C
The molecule is a member of the cadinene family of sesquiterpenes in which the double bonds are located at the 4-4a and 7-8 positions, and in which the isopropyl group at position 1 is cis to the hydrogen at the adjacent bridgehead carbon (position 8a). It is a cadinene and a member of hexahydronaphthalenes.
SMILES: CCCCCCC(C/C=C/CCCCCCCC(=O)[O-])O
The molecule is a hydroxy fatty acid anion that is the conjugate base of (9E)-12-hydroxyoctadec-9-enoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a hydroxy monounsaturated fatty acid anion. It is a conjugate base of a (9E)-12-hydroxyoctadec-9-enoic acid.
SMILES: COC(=O)C1=NC(=C(C(=C1Cl)N)Cl)Cl
The molecule is a methyl ester resulting from the formal condensation of the carboxy group of picloram with methanol. It has a role as a herbicide. It is an aminopyridine, a chloropyridine and a methyl ester. It derives from a picloram.
SMILES: C1=NC(=C(N1)CC(=O)[O-])O
The molecule is a monocarboxylic acid anion resulting from the removal of the proton from the carboxy group of 5-hydroxyimidazole-4-acetic acid. It is a conjugate base of a 5-hydroxyimidazole-4-acetic acid.
SMILES: C1[C@H](OC=C(C1=O)O)CO
The molecule is a 4-pyranone with a 2,3-double bond carrying a hydroxy group at position 3 and a hydroxymethyl group at position 6. It is a deoxyketohexose and an anhydrohexose. It is a conjugate acid of an ascopyrone P(1-).
SMILES: CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN(C)C
The molecule is a member of pyridines and a tertiary amine. It has a role as a histamine antagonist, a cholinergic antagonist, a sedative, an antiemetic, a H1-receptor antagonist, an anti-allergic agent and an antitussive.
SMILES: CCOC(=O)NC1=CC=C(C=C1)SCC2COC(O2)(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl
The molecule is a carbamate ester that is the ethyl ester of [4-({[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)phenyl]carbamic acid. It is a member of triazoles, a dichlorobenzene, a dioxolane, a cyclic ketal, an aryl sulfide and a carbamate ester.
SMILES: C[C@H](CCC(C(C)C=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
The molecule is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 24-hydroxy steroid, a 26-oxo steroid and a steroid aldehyde. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane.
SMILES: C1[C@H]([C@@H]([C@H](C(O1)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
The molecule is a glycosylxylose consisting of alpha-D-glucopyranose and D-xylopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a D-xylopyranose and an alpha-D-glucose.
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OC[C@H](CO)O
The molecule is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as tetradecanoyl (myristoyl) and hexadecanoyl (palmitoyl) respectively. It is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) and a tetradecanoate ester. It is a conjugate acid of a 2-hexadecanoyl-1-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).
SMILES: CCCCCC1=CC(=O)OC2=C1C(=CC(=C2C(CCN3CCCC3)C4=CC=C(C=C4)N(C)C)OC)OC
The molecule is a member of the class of coumarins that is 5,7-dimethoxy-2H-chromen-2-one substituted by a pentyl group and a 1-[4-(dimethylamino)phenyl]-3-(pyrrolidin-1-yl)propyl group at positions 4 and 8, respectively. It is a member of coumarins, an aromatic ether, a member of pyrrolidines and a tertiary amino compound.
SMILES: CC1=C(C2=C([C@H]([C@@]3(N2C[C@H]4[C@@H]3N4)OC)COC(=O)N)C(=O)C1=O)O
The molecule is a member of the family of mitomycins that is mitomycin A in which the methoxy group on the quinone ring is replaced by a hydroxy group. It is a mitomycin and an organic heterotetracyclic compound. It is a conjugate acid of a 7-demethylmitomycin A(1-).
SMILES: CC(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
The molecule is a short chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of pivaloyl-CoA; major species at pH 7.3. It is a short chain fatty acyl-CoA(4-) and a saturated fatty acyl-CoA(4-). It is a conjugate base of a pivaloyl-CoA.
SMILES: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C3=CC=CC=C3)C4=CC=CC=C24)C5=CC=C(C=C5)N(C)C.[Cl-]
The molecule is an iminium salt composed of 4-([4-(dimethylamino)phenyl]{4-[methyl(phenyl)amino]naphthalen-1-yl}methylidene)-N,N-dimethylcyclohexa-2,5-dien-1-iminium and chloride ions in a 1:1 ratio. It binds to nucleic acids and can be used in standardised staining techniques suitable for automated cell-pattern recognition. It has a role as a histological dye and a fluorochrome. It is an organic chloride salt and an iminium salt. It contains a victoria blue 4R(1+).
SMILES: C1CCN[C@@H](C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O
The molecule is a member of the class of N-acylazetidines obtained by selective formal condensation of the carboxy group of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoic acid with the secondary amino group from the azetidine ring of 3-[(2S)-piperidin-2-yl]azetidin-3-ol. An inhibitor of mitogen-activated protein kinase that is used (as its fumarate salt) in combination with vemurafenib for the treatment of patients with unresectable or metastatic melanoma. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an antineoplastic agent. It is a member of piperidines, a N-acylazetidine, a tertiary alcohol, an aromatic amine, a secondary amino compound, a difluorobenzene and an organoiodine compound. It is a conjugate base of a cobimetinib(1+).
SMILES: C1=CC2=C(C(=C1)O)OC3=CC(=CC(=C3C2=O)O)O
The molecule is a member of the class of xanthones that is xanthone substituted by hydroxy groups at positions 1, 3 and 5. It has been isolated from Anaxagorea luzonensis. It has a role as a plant metabolite. It is a member of xanthones and a polyphenol.
SMILES: CC(C)(C)NC[C@H](COC1=CC=CC2=C1C[C@H]([C@H](C2)O)O)O
The molecule is an aromatic ether, being the (2R)-3-(tert-butylamino)-2-hydroxypropyl ether of the phenolic hydroxy group of (6S,7R)-5,6,7,8-tetrahydronaphthalene-1,6,7-triol. It is a triol, a secondary amino compound and an aromatic ether. It is an enantiomer of a (2R,3S,2'S)-nadolol.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCCC)O)C(=O)O
The molecule is a C79 mycolic acid having a C53 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a mycolic acid and a hydroxy fatty acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoate.
SMILES: [O-]I
The molecule is a monovalent inorganic anion obtained by deprotonation of hypoiodous acid. It is an iodine oxide, an iodine oxoanion and a monovalent inorganic anion. It is a conjugate base of a hypoiodous acid.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)CC(=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 (6Z,9Z,12Z,15Z,18Z)-3-oxotetracosapentaenoic acid. It is an unsaturated fatty acyl-CoA, a very long-chain fatty acyl-CoA and a 3-oxo-fatty acyl-CoA. It derives from a (6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoic acid. It is a conjugate acid of a (6Z,9Z,12Z,15Z,18Z)-3-oxotetracosapentaenoyl-CoA(4-).
SMILES: CN1CCN(CC1)C2=NC3=CC=CC=C3C(=N2)C4=C(C(=O)NC4=O)C5=CNC6=CC=CC=C65
The molecule is a member of the class of maleimides that is maleimide which is substituted at position 3 by an indol-3-yl group and at position 4 by a quinazolin-4-yl group, which in turn is substituted at position 2 by a 4-methylpiperazin-1-yl group. It is a potent and selective inhibitor of protein kinase C and has been investigated as an immunosuppresant in renal transplant patients. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor, an immunosuppressive agent and an anticoronaviral agent. It is a N-alkylpiperazine, a N-arylpiperazine, a member of indoles, a member of quinazolines and a member of maleimides.
SMILES: C[C@@H]1[C@H]2C(=O)N[C@H](C3=N[C@@H](CO3)C(=O)N[C@H](C4=NC(=CS4)C(=O)N[C@H](C(=N2)O1)C(C)C)C(C)C)C(C)C
The molecule is a homodetic cyclic peptide that consists of L-threonine and L-valine and L-serine as the amino acid residues cyclised via amide bonds. It is isolated from Lissoclinum bistratum and exhibits antitumour activity against the human colon tumour cell line It has a role as a metabolite and an antineoplastic agent. It is a homodetic cyclic peptide and a macrocycle.
SMILES: C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)N
The molecule is a tripeptide composed of L-phenylalanine, L-alanine, and L-aspartic acid joined by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine, a L-alanine and a L-aspartic acid.
SMILES: C(CCCCO)CCC[C@@H]1[C@@H](O1)CCCCCCCC(=O)[O-]
The molecule is a 9,10-epoxy-18-hydroxyoctadecanoate that is the conjugate base of (9S,10R)-9,10-epoxy-18-hydroxyoctadecanoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a conjugate base of a (9S,10R)-9,10-epoxy-18-hydroxyoctadecanoic acid. It is an enantiomer of a (9R,10S)-9,10-epoxy-18-hydroxyoctadecanoate.
SMILES: CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)([O-])OP(=O)([O-])OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)NC(=O)C)O)NC(=O)C
The molecule is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->3)-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-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol).
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)NC(=O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)NC(=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)CO)O)O
The molecule is a galactosamine oligosaccharide consisting of three (1->6)-linked N-acetyl-beta-D-galactosamine units with two beta-D-glucuronosyl residues attached at the 3- and 3'-positions. It is an amino pentasaccharide and a galactosamine oligosaccharide.
SMILES: CC1=CNC2=C1C34CC3CN(C4=CC2=O)C(=O)C5=CC6=C7CCN(C7=C(C(=C6N5)OC)O)C(=O)C8=CC9=C1CCN(C1=C(C(=C9N8)OC)O)C(=O)C
The molecule is an antibiotic isolated from the culture broth of Streptomyces sp. QM16 with potent cytotoxic activity against the human tumor cells. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is a cyclic ketone, a member of phenols, an aromatic ether, a bridged compound and an organonitrogen heterocyclic compound.
SMILES: C(=O)(N)OP(=O)([O-])[O-]
The molecule is a doubly-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of carbamoyl phosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a carbamoyl phosphate.