jablonkagroup/chebi_20 huggingface dataset:
SMILES: C[C@@H]1CC[C@@]23CO[C@]4([C@@H]2[C@H]1C)C=C[C@@H]5[C@]6(CC[C@@H]([C@@]([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C
The molecule is a triterpenoid saponin that consists of urs-11-ene substituted by an epoxy group across positions 13 and 28, a hydroxy groups at position 16 and 23 and a beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-fucopyranosyloxy group at position 3 (the 3beta,16alpha stereoisomer). Isolated from the fruits of Bupleurum rotundifolium, it exhibits antiproliferative activity against cancer cells. It has a role as an antineoplastic agent and a plant metabolite. It is a bridged compound, a cyclic ether, a hexacyclic triterpenoid, a trisaccharide derivative and a triterpenoid saponin. It derives from a hydride of an ursane.
SMILES: C[C@H](C(=O)OCCON=C(C)C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl
The molecule is a quinoxaline derivative used as systemic herbicide for annual and perennial grasses. It has a role as a xenobiotic, an environmental contaminant, an agrochemical and a phenoxy herbicide. It is an aromatic ether, an organochlorine compound, a quinoxaline derivative, a carboxylic ester and an oxime O-ether.
SMILES: C[C@@]1(CC[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2(C1)O)(C)C)C)C=C
The molecule is an isopimarane diterpenoid that is isopimarane in which the ethyl subtituent at position 13 has undergone formal dehydrogenation to the corresponding vinyl group, and in which the hydrogen at position 8 has been replaced by a hydroxy group. It has been found in the leaves of several plants, including Cryptomeria japonica and Isodon rubescens. It has a role as a plant metabolite, a volatile oil component and an antioxidant. It is an isopimarane diterpenoid, a carbotricyclic compound, a tertiary alcohol and an olefinic compound.
SMILES: CC(C)CCCCCCC/C=C\\C(=O)NO
The molecule is a hydroxamic acid resulting from the formal condensation of the carboxy group of (Z)-11-methyldodec-2-enoic acid with the nitrogen of hydroxylamine.
SMILES: [C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2C(=O)O)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3C(=O)O)O)O)O)O)O)C(=O)O)O)O
The molecule is a trisaccharide in which three alpha-D-galactopyranuronic acid units are joined via (1->4)-linkages. It has a role as a bacterial xenobiotic metabolite. It is a carbohydrate acid and a trisaccharide.
SMILES: C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)CO)O
The molecule is a pentacyclic triterpenoid that is oleanane containing a double bond between positions 12 and 13 and substituted by hydroxy groups at the 3beta, 22beta and 24-positions. It derives from a hydride of an oleanane.
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OCC(=O)NC2=CC(=C(C=C2)C(=O)O)O
The molecule is an amidobenzoic acid obtained by formal condensation of the carboxy group of [(4-methylbenzene-1-sulfonyl)oxy]acetic acid with the amino group of 4-amino-2-hydroxybenzoic acid. It has a role as a STAT3 inhibitor. It is a monohydroxybenzoic acid, a tosylate ester and an amidobenzoic acid.
SMILES: CC(C)(C1=CC=CC=C1)OO
The molecule is a peroxol that is cumene in which the alpha-hydrogen is replaced by a hydroperoxy group. It has a role as an oxidising agent, an environmental contaminant and a Mycoplasma genitalium metabolite. It derives from a hydride of a cumene.
SMILES: CC(=C)[C@H]1CC[C@]2([C@H]1C[C@@H]([C@@]3([C@@H]2CC[C@H]4[C@]3([C@H](C[C@@H]5[C@@]4(CCCC5(C)C)C)O)C)C)O)C
The molecule is a hopanoid that is hop-22(29)-ene substituted by hydroxy groups at positions 7 and 15 respectively. It has been isolated from Hypocrella species. It has a role as a fungal metabolite. It is a hopanoid, a pentacyclic triterpenoid and a diol.
SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)(O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O)O)O)OP(=O)(O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O[C@@]9(C[C@H]([C@H]([C@H](O9)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
The molecule is a lipid A where the free primary hydroxy group of lipid A has a branched octasaccharide attached. It is a member of lipid As and a dodecanoate ester. It is a conjugate acid of a galactosyl-(glucosyl)2-(heptosyl)3-(KDO)2-lipid A-bisphosphate(10-).
SMILES: C1[C@@H]([C@H]2[C@@H](C3=NC4=C(N3[C@@H]1O2)N=C(NC4=O)N)O)O
The molecule is an organic heterotetracyclic compound obtained by intramolecular formation of a C-C bond between positions 8 and 5' of 2'-deoxyguanosine. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, an aromatic amine, a bridged compound, a diol and an organic heterotetracyclic compound. It derives from a 2'-deoxyguanosine.
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]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)CO)NC(=O)C)CO)O)O)O)O)O
The molecule is a linear amino tetrasaccharide consisting of alpha-fucosyl, beta-galactosyl, beta-glucosaminyl, beta-galactosyl and glucose units connected via sequential (1->2)-, (1->3)-, (1->4)- and (1->4)-linkages. It is an amino pentasaccharide and a glucosamine oligosaccharide.
SMILES: CCC(=O)CC
The molecule is a pentanone that is pentane carrying an oxo group at position 3. It has been isolated from Triatoma brasiliensis and Triatoma infestans. It has a role as an animal metabolite.
SMILES: C(CO)C(CCO)O
The molecule is a triol that is pentane with the three hydroxy groups located at positions 1,3 and 5. It derives from a hydride of a pentane.
SMILES: CC1=CC(N(C2=CC3=C(C=C12)/C(=C/C=C/C4=[N+](C5=C(C4(C)CCCC(=O)O)C=C(C=C5)S(=O)(=O)[O-])CCCS(=O)(=O)[O-])/C=C(O3)C(C)(C)C)CCCS(=O)(=O)[O-])(C)C.[Na+].[Na+]
The molecule is an organic disodium salt having 2-{3-[2-tert-butyl-6,8,8-trimethyl-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It contains a DY-652(2-).
SMILES: C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)C[C@H](CO)O
The molecule is a member of the class of beta-carbolines that is beta-carboline substituted by a (2R)-2,3-dihydroxypropyl group at position 1. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a plant metabolite. It is a member of beta-carbolines and a diol. It derives from a hydride of a beta-carboline.
SMILES: CC(O)OC1=CC=CC=C1.CC(O)OC1=CC=CC=C1.CC(O)OC1=CC=CC=C1.CC(O)OC1=CC=CC=C1.C(CC(CBr)(C#N)Br)C#N
The molecule is a preservative for cosmetics and toiletries containing two active ingredients, 1,2-dibromo-2,4-dicyanobutane and 2-phenoxyethanol in the ratio 1:4. It contains a 2-phenoxyethanol and a 2-bromo-2-(bromomethyl)pentanedinitrile.
SMILES: CCCCC(CC)COS(=O)(=O)O
The molecule is an alkyl sulfate that is the mono(2-ethylhexyl) ester of sulfuric acid. It has a role as a surfactant and a carcinogenic agent. It derives from a 2-ethylhexan-1-ol. It is a conjugate acid of a 2-ethylhexyl sulfate(1-).
SMILES: CC(=O)OC(C(CC1=CC=C(C=C1)OC)O)C(CO)O
The molecule is a pentitol derivative that is 3-O-acetyl-1-deoxypentitol substituted by a 4-methoxyphenyl group at position 1. Isolated from the fermentation broth of Pseudomonas fluorescens and Pseudomonas putida, it exhibits anti-HSV-1 activity. It has a role as a metabolite and an anti-HSV-1 agent. It is a monomethoxybenzene, a triol, an acetate ester and a pentitol derivative.
SMILES: C(=O)([O-])[O-].[Ca+2]
The molecule is a calcium salt with formula CCaO3. It has a role as an antacid, a food colouring, a food firming agent and a fertilizer. It is a calcium salt, a carbonate salt and a one-carbon compound.
SMILES: C([C@H]([C@@H](C(=O)O)N)O)Cl
The molecule is a chloroamino acid that is L-threonine in which one of the hydrogens of the terminal methyl group has been replaced by a chlorine. It is a chloroamino acid, a L-threonine derivative and a non-proteinogenic L-alpha-amino acid.
SMILES: CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O
The molecule is a 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as capryl (decanoyl). It is a 1-O-acyl-sn-glycero-3-phosphocholine and a decanoate ester.
SMILES: C[C@@H]1CCOC(=O)/C=C/C=C\\C(=O)O[C@@H]2C[C@@H]3[C@]4([C@]2([C@]5(CCC(=C[C@H]5O3)C)COC(=O)[C@H]1O)C)CO4
The molecule is a trichothecene antibiotic which incorporates a triester macrocyclic structure and an exocyclic methylene epoxide group. It is a trichothecene, a macrolide antibiotic, an epoxide, a macrotriolide and an organic heterotetracyclic compound.
SMILES: CC1(C(NC(=O)NC1=O)C2C=C3N2C(=O)N3)N
The molecule is a member of the class of azabicycloalkanes that is 1,3-diazabicyclo[2.2.0]hex-4-en-2-one substituted at position 6 by a 5-amino-5-methyl-2,4-dioxodihydropyrimidin-6-yl group. It has a role as a Mycoplasma genitalium metabolite. It is a pyrimidone, an aminopyrimidine and an azabicycloalkane.
SMILES: C1=CC=C(C(=C1)C(=O)O)C(=O)O
The molecule is a benzenedicarboxylic acid cosisting of two carboxy groups at ortho positions. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a phthalate(1-) and a phthalate.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O)O
The molecule is a mannosylinositol phosphorylceramide(1-) having a hexacosanoyl group amide-linked to a C18 sphinganine base, with hydroxylation at C-2 of the C26 very-long-chain fatty acid. It is a conjugate base of a Man-1-2-Ins-1-P-Cer(d18:0/2-OH-26:0).
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34CO
The molecule is a 3-oxo Delta(4)-steroid that is testosterone which is substituted by a hydroxy group at positions 19. It has a role as a mouse metabolite. It is a 19-hydroxy steroid, a 3-oxo-Delta(4) steroid and a 17beta-hydroxy steroid. It derives from a testosterone.
SMILES: CCCCCC1=C(C(=CC(=C1)O)[O-])C(=O)O
The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of olivetolic acid. The major species at pH 7.3. It is a conjugate base of an olivetolic acid.
SMILES: CC1=C(C=CC=C1O)C(=O)N[C@@H](CSC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O.CS(=O)(=O)O
The molecule is a methanesulfonate (mesylate) salt prepared from equimolar amounts of nelfinavir and methanesulfonic acid. It is used for treatment of HIV and also exhibits some anticancer properties. It has a role as a HIV protease inhibitor and an antineoplastic agent. It contains a nelfinavir(1+).
SMILES: CC(C)NCC(COC1=CC=CC2=C1C=CN2)O
The molecule is a member of the class of indols which is the 2-hydroxy-3-(isopropylamino)propyl ether derivative of 1H-indol-4-ol. It has a role as a serotonergic antagonist, a beta-adrenergic antagonist, an antihypertensive agent, a vasodilator agent and an antiglaucoma drug. It is a member of indoles and a secondary amine.
SMILES: C1=NC(=C(N1)C[C@@H](C(=O)O)N)S(=O)C[C@@H](C(=O)O)N
The molecule is a L-cysteine derivative that is L-cysteine sulfoxide in which the hydrogen attached to sulfur is replaced by a 5-L-histidyl group. It has a role as a marine metabolite. It is a sulfoxide, a L-cysteine derivative, a L-histidine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a S-(5-histidyl)cysteine sulfoxide dizwitterion.
SMILES: C1=CN(C(=S)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
The molecule is a thiouridine in which the oxygen replaced by sulfur is that at C-2. It is a thiouridine and a nucleoside analogue.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCC(=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 (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoic acid. It is a conjugate acid of a (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA(4-).
SMILES: CC1=C(C[C@@H](OC1=O)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=C4C(=O)C[C@@H](C5)O)C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
The molecule is a steroid saponin that is the monosaccharide derivative of the 19-norwithanolide. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a delta-lactone, a 3beta-hydroxy steroid, a monosaccharide derivative and a steroid saponin.
SMILES: CCCCCC(/C=C/C(C(C/C=C\\C/C=C\\CCCC(=O)O)O)O)O
The molecule is a trihydroxyicosatrienoic acid that is (5Z,8Z,13E)-icosatrienoic acid in which the three hydroxy groups are located at positions 11, 12 and 15. It has a role as a mouse metabolite. It is a trihydroxyicosatrienoic acid and a secondary allylic alcohol. It is a conjugate acid of an 11,12,15-trihydroxy-(5Z,8Z,13E)-icosatrienoate.
SMILES: C1=C([C@H]([C@@H]([C@@H]([C@H]1Cl)Cl)Cl)Cl)Cl
The molecule is a chlorocyclohexene that is cyclohexene which carries 5 chlorines at positions 1,3,4,5 and 6, respectively. It has (3S,4R,5R,6S) configuration. It is an enantiomer of a (3R,4S,5S,6R)-1,3,4,5,6-pentachlorocyclohexene.
SMILES: C[C@H]1C(=O)[C@H]([C@@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O
The molecule is a GDP-4-dehydro-L-fucose in which the anomeric centre of the fucose portion has beta-configuration. An intermediate formed during the de novo synthesis of GDP-L-fucose. It has a role as a mammalian metabolite.
SMILES: C([C@@H]1[C@H]([C@H](C(O1)O)OP(=O)([O-])[O-])O)OP(=O)([O-])[O-]
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-ribofuranose-2,5-bisphosphate; major species at pH 7.3. It is a conjugate base of a D-ribofuranose-2,5-bisphosphate.
SMILES: CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C(=C3CCC(=O)[O-])C)CCC(=O)O.CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C(=C3CCC(=O)O)C)CCC(=O)[O-].[Fe].[Fe]
The molecule is a dimer of hematin in which an iron-oxygen bond links the central iron of one hematin to the oxygen of one of the carboxylates of the adjacent hematin.
SMILES: C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)NN
The molecule is 3-(3,4-Dihydroxyphenyl)propanoic acid in which the hydrogens alpha- to the carboxyl group are substituted by hydrazinyl and methyl groups (S-configuration). Carbidopa is a dopa decarboxylase inhibitor, so prevents conversion of levodopa to dopamine. It has no antiparkinson activity by itself, but is used (commonly as its hydrate) in the management of Parkinson's disease to reduce peripheral adverse effects of levodopa. It has a role as an EC 4.1.1.28 (aromatic-L-amino-acid decarboxylase) inhibitor, an antiparkinson drug and a dopaminergic agent. It is a member of hydrazines, a monocarboxylic acid and a member of catechols.
SMILES: CN(CCCCC(=O)O)C1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)[N+](=O)[O-]
The molecule is a C-nitro compound that is a stilbene derivative having an N-methyl,N-5-carboxypentylamino group at the 4-position and a nitro substituent at the 4'-position. It has a role as an epitope. It is a monocarboxylic acid, a tertiary amine and a C-nitro compound. It derives from a hydride of a trans-stilbene.
SMILES: C1=NC(=C(N1)C(=O)O)NC(=O)N
The molecule is an imidazole-4-carboxylic acid compound having a ureido substituent at the 5-position. It is an imidazole-4-carboxylic acid and a member of ureas.
SMILES: C[C@H](C(=O)N[C@H](C)C(=O)[O-])[NH3+]
The molecule is a dipeptide zwitterion that is the zwitterionic form of D-alanyl-D-alanine arising from migration of a proton from the OH of the carboxy terminus to the amino terminus. It has a role as an Escherichia coli metabolite. It is a tautomer of a D-alanyl-D-alanine.
SMILES: C/C(=C\\CC/C(=C/C(=O)[O-])/C)/CC[C@@H]1C(O1)(C)C
The molecule is a polyunsaturated fatty acid anion obtained by deprotonation of the carboxy group of juvenile hormone III acid; major species at pH 7.3. It is a conjugate base of a juvenile hormone III acid.
SMILES: C(CO)N(CCO)CCS(=O)(=O)O
The molecule is a Good's buffer substance, pKa = 7.15 at 20 ℃. It is a BES and an amino sulfonic acid. It is a conjugate acid of a 2-[bis(2-hydroxyethyl)amino]ethanesulfonate. It is a tautomer of a 2-[bis(2-hydroxyethyl)ammonio]ethanesulfonate.
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](O2)[C@@H](CO)O)O)O)O
The molecule is a disaccharide that is alpha-D-galactopyranose in which the hydroxy group at position 4 has been converted into the corresponding beta-D-galactofuranoside. It is a glycoside and a glycosylgalactose. It derives from a beta-D-galactose and a beta-D-galactofuranose.
SMILES: CCCCCCCCCC1=COC2(C1=O)CC(C(O2)(CC(=O)O)C(=O)O)C(=O)O
The molecule is an oxaspiro compound that is 1,6-dioxaspiro[4.4]non-2-en-4-one substituted by a carboxymethyl group at position 2, carboxy groups at positions 2 and 3, an oxo group at position 9 and a nonyl group at position 8. Isolated from the culture broth of the fungus Talaromyces trachyspermus, it exhibits inhibitory activity against the enzyme heparanase. It has a role as a fungal metabolite and an EC 3.2.1.166 (heparanase) inhibitor. It is an oxaspiro compound and a tricarboxylic acid.
SMILES: CN1CCC(=C2C3=C(C=CC=N3)CCC4=CC=CC=C24)CC1.C(=C\\C(=O)O)\\C(=O)O.C(=C\\C(=O)O)\\C(=O)O
The molecule is the dimaleate salt of azatadine. It has a role as a H1-receptor antagonist and an anti-allergic agent. It contains an azatadine.
SMILES: C([C@H]([C@@H]([C@@H](C(=O)[O-])O)O)O)O
The molecule is a lyxonate that is the conjugate base of D-lyxonic acid, obtained by the deprotonation of the carboxy group. It is a conjugate base of a D-lyxonic acid. It is an enantiomer of a L-lyxonate.
SMILES: C[C@@H]1C2=C(C=CC(=C2)F)C(=O)N(CC3=NN(C(=C3C4=CC(=C(N=C4)N)O1)C#N)C)C
The molecule is a cyclic ether that is 16,17-dihydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one substituted by methyl groups at positions 2 and 10R, and by cyano, amino and fluoro groups at positions 3, 7 and 12 respectively. It is a small molecule inhibitor of ALK and ROS1 kinase developed by Pfizer for the treatment of ALK-positive non-small cell lung cancer. It has a role as an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a member of pyrazoles, a member of monofluorobenzenes, an aromatic ether, a nitrile, a member of benzamides, an azamacrocycle, an aminopyridine, a cyclic ether and an organic heterotetracyclic compound.
SMILES: CC(C)CCCC(C)CCCC(C)CCO
The molecule is a fatty alcohol that is 1-dodecanol substituted by methyl groups at positions 3, 7 and 11. Metabolite observed in cancer metabolism. It has a role as a human metabolite and a plant metabolite. It is an alkyl alcohol, a fatty alcohol and a primary alcohol.
SMILES: C(C[C@H](C(=O)O)NC(=O)CC(CC(=O)O)(C(=O)O)O)CNC(=O)CC(CC(=O)O)(C(=O)O)O
The molecule is a D-ornithine derivative obtained by formal condensation of the terminal carboxy groups of two citric acid units with the two amino groups of D-ornithine. It has a role as a siderophore and a bacterial metabolite. It is a D-ornithine derivative, a pentacarboxylic acid, a tertiary alcohol and a tricarboxylic acid amide. It derives from a citric acid. It is a conjugate acid of a staphyloferrin A(5-).
SMILES: C1C(C[C@H](C([C@@H]1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)(OC(=O)/C=C/C5=CC(=C(C=C5)O)O)C(=O)O
The molecule is a cinnamate ester obtained by the formal condensation of hydroxy groups at positions 1, 3, 4 and 5 of (-)-quinic acid with the carboxy group of four molecules of trans-caffeic acid respectively. It has a role as a plant metabolite. It derives from a trans-caffeic acid and a (-)-quinic acid.
SMILES: C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)[C@@H](C(=O)O)NC(=O)[C@H]([C@@H]([C@H](COC(=O)N)O)O)N)O)O)C(=O)O
The molecule is a member of the class of polyoxins that is isolated from the soil organism Streptomyces cacaoi var. asoensis. Polyoxorim exhibits fungicidal properties and may be used on rice, industrial grounds, golf courses and parks. It has a role as an EC 2.4.1.16 (chitin synthase) inhibitor and an antifungal agrochemical. It is a polyoxin and an antibiotic fungicide.
SMILES: CC1=CC(=NO1)OS(=O)(=O)O
The molecule is a heterocyclyl sulfate that is 1,2-oxazol-3-yl hydrogen sulfate substituted by a methyl group at position 5. It is a heterocyclyl sulfate and a member of isoxazoles.
SMILES: OP(=S)(O)O
The molecule is a phosphorothioic acid. It is a conjugate acid of a thiophosphate(2-). It is a tautomer of a phosphorothioic O,O,S-acid.
SMILES: CN1C(=O)CN=C(C2=C1C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3F
The molecule is a 1,4-benzodiazepinone that is nitrazepam substituted by a methyl group at position 1 and by a fluoro group at position 2'. It is a potent hypnotic, sedative, and amnestic drug used to treat chronic insomnia. It has a role as a sedative, a GABAA receptor agonist and an anxiolytic drug. It is a 1,4-benzodiazepinone, a C-nitro compound and a member of monofluorobenzenes.
SMILES: C[C@@H](C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl
The molecule is a 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid that has S configuration. It is the least-active enantiomer of the (racemic) herbicide haloxyfop. It is a conjugate acid of a (S)-haloxyfop(1-). It is an enantiomer of a haloxyfop-P.
SMILES: C1[C@H]([C@H](N1C[C@@H]([C@@H](C(=O)O)NCC[C@@H](C(=O)O)O)O)C(=O)O)O
The molecule is a mugineic acid derivative consisting of mugineic acid having hydroxy group at the 3-position. It derives from a mugineic acid.
SMILES: C[C@]12CCCC(=C)[C@@H]1C[C@@H](CC2)C(C)(C)O
The molecule is a carbobicyclic compound that is trans-decalin substituted at positions 2, 4a, and 8 by 2-hydroxypropan-2-yl, methyl and methylidene groups, respectively (the 2R,4aR,8aS-diastereoisomer). It has a role as a volatile oil component. It is a carbobicyclic compound, a tertiary alcohol and a eudesmane sesquiterpenoid.
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O
The molecule is a N-acylsphingosine in which the ceramide N-acyl group is specified as tricosanoyl. It has a role as a mouse metabolite. It is a N-acylsphingosine and a Cer(d41:1). It derives from a tricosanoic acid.
SMILES: CCCCCCCCCCCCCCCCCC(=O)CC1=CC(=CC(=O)O1)O
The molecule is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and 2-oxononadecyl groups respectively. It is a ketone, a member of 2-pyranones and a heteroaryl hydroxy compound.
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)CC(=O)C/C=C/CC=O)O
The molecule is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3,8-dioxooct-5-enoyl-CoA; major species at pH 7.3. It is a conjugate base of a 3,8-dioxooct-5-enoyl-CoA.
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)[O-])O)O
The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc. It is a monocarboxylic acid anion and a carbohydrate acid derivative anion. It is a conjugate base of a beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc.