jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC1=CC=C(C=C1)CN2C(=CC(=N2)C(=O)N[C@H]3[C@]4(CC[C@H](C4)C3(C)C)C)C5=CC(=C(C=C5)Cl)C
The molecule is a secondary carboxamide resulting from the formal condensation of the carboxy group of 5-(4-chloro-3-methylphenyl)-1-(4-methylbenzyl)-1H-pyrazole-3-carboxylic acid with the amino group of (1S,2S,4R)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine. A potent and selective cannabinoid receptor type 2 (CB2 receptor) inverse agonist (Ki = 0.6 nM). It has a role as a CB2 receptor antagonist and an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor. It is a member of pyrazoles, a secondary carboxamide, a member of monochlorobenzenes and a bridged compound.
SMILES: CC(C)C(=O)C1=C(C(=C(C(=C1O)CC=C(C)C)O)CC=C(C)C)O
The molecule is a 2-acyl-4,6-diprenylphloroglucinol in which the acyl group is specified as isobutyryl. It has a role as an agrochemical and an insecticide.
SMILES: COC1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC)OC
The molecule is a methoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 8, 2', 4' and 5'. It has a role as a plant metabolite. It derives from a flavone.
SMILES: CC1=CC(=CC(=C1OC2=NC(=NC(=C2Br)N)NC3=CC=C(C=C3)C#N)C)C#N
The molecule is an aminopyrimidine that consists of 2,6-diaminopyrimidine bearing a bromo substituent at position 5, a 4-cyano-2,6-dimethylphenoxy substituent at position 4 and having a 4-cyanophenyl substituent attached to the 2-amino group. NNRTI of HIV-1, binds directly to RT and blocks RNA-dependent and DNA-dependent DNA polymerase activities It has a role as a HIV-1 reverse transcriptase inhibitor and an antiviral agent. It is a dinitrile, an organobromine compound, an aminopyrimidine and an aromatic ether.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)O
The molecule is an inositol-1-phospho-N-(2-hydroxyhexacosanoyl)phytosphingoid(1-) in which the sphingoid base portion contains 18 carbons. It is a conjugate base of a N-(2-hydroxyhexacosanoyl)phytosphingosine-1-phospho-(1D-myo-inositol).
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is a 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and oleoyl respectively. It derives from an octadecanoic acid and an oleic acid. It is a conjugate acid of a 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate(5-).
SMILES: COC1=CC=CC2=C1C3=C(C=CC=C3OC)N=N2
The molecule is an azaarene that is benzo[c]cinnoline with methoxy substituents at positions 1 and 10. It is isolated from Streptomyces sp. strain 4849 with pharmaceutical potential as an inhibitor of interleukin-4 receptor (IL-4). It has a role as a metabolite and an antimicrobial agent. It is an azaarene, an aromatic ether and an organic heterotricyclic compound.
SMILES: C(CCNC(=O)CNC(=O)CN)C[C@@H](C(=O)O)N
The molecule is an L-alpha-amino acid consisting of L-lysine, to the epsilon amino group of which is attached a glycylglycine dipeptide through an isopeptide bond.
SMILES: CC[C@@H]\\1CC[C@H]2[C@H]([C@H]([C@@H]([C@]3(O2)CC[C@@H]([C@@H](O3)C[C@@H](C)O)C)C)OC(=O)/C=C/[C@@H]([C@H]([C@@H](C(=O)[C@@H]([C@H]([C@@H](C(=O)[C@]([C@H]([C@@H](C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)C)C
The molecule is an oligomycin with formula C45H74011. An inhibitor of mitochondrial F1FO ATP synthase that induces apoptosis in a variety of cell types and exhibits antifungal, antitumour, and nematicidal activities, but its clinical application has been limited by poor solubility in water and other biocompatible solvents. It has a role as an EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor, an antineoplastic agent and a nematicide. It is a diketone, a pentol, an antibiotic antifungal agent and an oligomycin.
SMILES: C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)/C=C(\\C)/C(=O)[O-]
The molecule is a monocarboxylic acid anion that is the conjugate base of valerenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a valerenic acid.
SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)[O-])O)[C@@H](/C=C/CCCCCCCCCCCCC)O
The molecule is a galactosylceramide sulfate(1-) in which the ceramide N-acyl group is specified as stearoyl. It is a conjugate base of a 1-(3-O-sulfo-beta-D-galactosyl)-N-stearoylsphingosine.
SMILES: C[C@H]1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4[C@@H]([C@H]1C)OC(=O)C6=CC=CC=C6)OCO5)OC)OC)OCO3
The molecule is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura interior and has been shown to exhibit anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a lignan, an oxacycle, an aromatic ether, a benzoate ester and an organic heteropentacyclic compound.
SMILES: COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
The molecule is an anthocyanin cation that is malvidin carrying two beta-D-glucosyl residues at positions 3 and 5. It has a role as a biological pigment and a metabolite. It is an anthocyanin cation and a beta-D-glucoside. It derives from a malvidin.
SMILES: CCCCC/C=C\\C/C=C\\CC1C(O1)C/C=C\\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O
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 8,9-epoxy-(5Z,11Z,14Z)-icosatrienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from an 8,9-EET. It is a conjugate acid of an 8,9-epoxy-(5Z,11Z,14Z)-icosatrienoyl-CoA(4-).
SMILES: C[C@H](C1=CN=C2C(=N1)C(=O)NC(=N2)N)NC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])O)O)O)O)O
The molecule is the organophosphate oxoanion and tetracarboxylic acid anion formed from tatiopterin by loss of a proton from the phospho group and from each of the four carboxy groups; major microspecies present at pH 7.3. It is an organophosphate oxoanion and a tetracarboxylic acid anion. It is a conjugate base of a tatiopterin.
SMILES: CC(=O)CC1=CC2=CC(=CC(=C2C(=O)O1)O)O
The molecule is a member of the class of isocoumarins that is 1H-isochromen-1-one substituted by a 2-oxopropyl group at position 3 and by hydroxy groups at positions 6 and 8. It has a role as an Aspergillus metabolite. It is a hexaketide, a member of isocoumarins, a methyl ketone and a member of phenols.
SMILES: C1=C(C(C=C(C1Cl)Cl)Cl)Cl
The molecule is a chloroolefin that is cyclohexa-1,4-diene substituted by chloro groups at positions 1, 3, 4 and 6. It is a chloroolefin and a cyclohexadiene. It derives from a hydride of a cyclohexa-1,4-diene.
SMILES: [Li+].[Li+].[Li+].C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O
The molecule is a lithium salt that is the anhydrous form of the trilithium salt of citric acid. The tetrahydrate form is used as a source of lithium for the treatment of anxiety disorders, bipolar disorder, and depression. It contains a citrate(3-).
SMILES: COC1=CC(=CC(=C1O)/C(=C\\C2=CC(=C(C=C2)O)OC)/C(=O)O)/C=C/C(=O)O
The molecule is a polyphenol composed of two molecules of ferulic acid joined by a bond between positions 8 and 5'. It has a role as a plant metabolite and an Aspergillus metabolite. It is a polyphenol, a member of methoxybenzenes, a dicarboxylic acid and an olefinic compound. It derives from a ferulic acid.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCC(=O)O
The molecule is an omega-3 fatty acid that is tetratriacontahexaenoic acid having six double bonds located at positions 16, 19, 22, 25 ,28 and 31 (the 16Z,19Z,22Z,25Z,28Z,31Z-isomer). It is an omega-3 fatty acid, a tetratriacontahexaenoic acid and an ultra-long-chain fatty acid. It is a conjugate acid of a (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoate.
SMILES: C1C[C@H](N(C1)C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)N)N)C(=O)N[C@@H](CO)C(=O)O
The molecule is a tetrapeptide composed of two L-asparagine units, L-proline and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-asparagine, a L-proline and a L-serine.
SMILES: C[C@]12CC[C@H](C([C@@H]1CC=C3C2=CC[C@]4([C@]3(C[C@H]([C@@H]4[C@@H](CCC(=C)C(C)(C)O)C(=O)O)O)C)C)(C)C)O
The molecule is a tetracyclic triterpenoid that is lanosta-7,9(11)-dien-21-oic acid substituted by hydroxy groups at positions 3, 16 and 25 and a methylidene group at position 24. It has been isolated from Poria cocos. It has a role as a fungal metabolite. It is a monocarboxylic acid, a secondary alcohol, a tertiary alcohol and a tetracyclic triterpenoid. It derives from a hydride of a lanostane.
SMILES: C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)C
The molecule is a bile acid glycine conjugate that is glycodeoxycholic acid in which the hydroxy hydrogen at position 3 has been replaced by a sulfo group. It is a bile acid glycine conjugate, a 12alpha-hydroxy steroid and a steroid sulfate. It derives from a glycodeoxycholic acid.
SMILES: C1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)O)C(=O)O
The molecule is the N-benzoyl-4-hydroxy derivative of anthranilic acid. It derives from an anthranilic acid. It is a conjugate acid of a N-benzoyl-4-hydroxyanthranilate.
SMILES: C[C@@]1(CC[C@H]2C(=CC[C@@H]3[C@@]2(CCC[C@]3(C)C(=O)O)C)C1)CCO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
The molecule is a diterpene glycoside that is isopimar-7-en-19-oic acid attached to a alpha-D-mannopyranosyloxy residue at position 16. It has been isolated from the fungus, Xylaria species. It has a role as a fungal metabolite. It is a diterpenoid, a monosaccharide derivative, a monocarboxylic acid and a diterpene glycoside. It derives from an alpha-D-mannose. It derives from a hydride of an isopimarane.
SMILES: C1C(=O)NC(=S)NC1=O
The molecule is a barbiturate, the structure of which is that of barbituric acid in which the oxygen at C-2 is replaced by sulfur. It has a role as a reagent and an allergen.
SMILES: C/C(=C\\C(=O)[O-])/C(=O)[O-]
The molecule is a dicarboxylic acid dianion that is the conjugate base of mesaconic acid. It has a role as a human metabolite and a plant metabolite. It derives from a fumarate(2-). It is a conjugate base of a mesaconic acid.
SMILES: CN(CCC1=CC=C(C=C1)OC)CC2=CC(=C(C=C2)OC)OC
The molecule is a phenethylamine alkaloid that is N-methyl-4-methoxyphenylethylamine carrying an additional N-(3,4-dimethoxybenzyl) substituent. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor and a plant metabolite. It is a phenethylamine alkaloid, a dimethoxybenzene, a monomethoxybenzene and a tertiary amino compound.
SMILES: NP(=N)=N
The molecule is a phosphorus molecular entity that is phosphine in which the hydrogens are substituted by two imino groups and an amino group. It is a phosphorus molecular entity and a nitrogen molecular entity.
SMILES: C1CCC2=C(C1)C=CC(=C2)C(=O)O
The molecule is a monocarboxylic acid that is 1,2,3,4-tetrahydronaphthalene which is substituted at position 6 by a carboxylic acid group. It is a member of tetralins and a monocarboxylic acid.
SMILES: CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=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 octadecatrienoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of alpha-linolenoyl-CoA. It is a conjugate base of an alpha-linolenoyl-CoA.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCO
The molecule is a very long-chain primary fatty alcohol that is heptacosane in which one of the terminal methyl hydrogens has been replaced by a hydroxy group. It has a role as a plant metabolite, a marine metabolite and an algal metabolite.
SMILES: C[C@]12CC[C@@](C[C@H]1[C@@]3(CC=C4C(=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O)C)[C@]3(CC2)C)C)(C)C(=O)O
The molecule is a pentacyclic triterpenoid that is the cinnamate ester obtained by the formal condensation of trans-4-coumaric acid with D:C-friedoolean-7,9(11)-dien-3beta-ol-29-oic acid. It is isolated from the stems of Lagenaria siceraria and exhibits cytotoxic activity against human hepatoma SK-Hep 1 cells. It has a role as a metabolite and an antineoplastic agent. It is a pentacyclic triterpenoid, a monocarboxylic acid and a cinnamate ester. It derives from a trans-4-coumaric acid and a D:C-friedoolean-7,9(11)-dien-3beta-ol-29-oic acid.
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)CCC(=O)O)O
The molecule is the S-(3-oxoadipyl) derivative of coenzyme A. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a 3-oxoadipic acid. It is a conjugate acid of a 3-oxoadipyl-CoA(5-).
SMILES: CC1(CC1(C)C(=O)O)C(=O)NC2=CC(=CC(=C2)Cl)Cl
The molecule is a monocarboxylic acid that is cyclopropanecarboxylic acid substituted by methyl groups at positions 1 and 2 and a 3,5-dichlorophenylcarbamoyl group at position 2. It is an anilide, a dichlorobenzene, a member of cyclopropanes and a monocarboxylic acid. It derives from a cyclopropanecarboxylic acid.
SMILES: C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)N)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](O[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)CO)OP(=O)(O)OP(=O)(O)OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C
The molecule is an undecaprenyldiphospho-N-acetylmuramoyl peptide in which the peptide element is L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine and in which the muramoyl residue is glucosaminyl-substituted at O-4. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of an undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine(4-).
SMILES: C[C@H]1[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[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O)O)O
The molecule is a flavonoid oxoanion resulting from the deprotonation of the hydroxy groups at positions 5 and 7 of the flavonoid ring of myricetin 3-O-[(6-O-trans-4-coumaroyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside]. Identified in Fig. S21 peak 2 of PMID:29967287. It is a conjugate base of a myricetin 3-O-[(6-O-trans-4-coumaroyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside].
SMILES: C(CC(=O)NCCCN=[N+]=[N-])CC(=O)O
The molecule is an oxo monocarboxylic acid in which pentanoic acid is substituted at C-5 with an oxo group and a 3-azidopropylamino group. It is an oxo monocarboxylic acid, an azide and a secondary carboxamide.
SMILES: C[C@@H]1CCC=C2[C@@]1(C[C@@H](CC2)C(=C)C)C
The molecule is a member of the class of octahydronahthalenes that is (-)-eremophilene in which the carbon bearing the methyl group at position 4 (i.e. the methyl group furthest from the isopropenyl group) has R configuration instead of S. It is a carbobicyclic compound, a sesquiterpene and a member of octahydronaphthalenes.
SMILES: CCCCCCCCCCCCCCCCOC[C@H](CO)[NH3+]
The molecule is an organic cation obtained by protonation of the amino group of 1-hexadecyl-2-amino-2-deoxy-sn-glycerol; major species at pH 7.3. It is an organic cation and a primary ammonium ion.
SMILES: C[C@@H](C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@@H](C(=O)[O-])[NH3+])C(=O)[O-])C(=O)[O-])[NH3+]
The molecule is a peptide anion that is the conjugate base of L-alanyl-gamma-D-glutamyl-meso-diaminopimelic acid, arising from deprotonation of the the three carboxy groups and protonation of both amino groups; major species at pH 7.3. It is a conjugate base of a L-alanyl-gamma-D-glutamyl-meso-diaminopimelic acid.
SMILES: C(C[NH3+])C[NH2+]CCC[NH2+]CCC[NH2+]CCCN
The molecule is an organic cation obtained by protonation of four of the five amino groups of caldopentamine. It has a role as a marine metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a caldopentamine(5+). It is a conjugate acid of a caldopentamine.
SMILES: CCCCCCCCCCCCCC(CCCC(=O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is a fatty acid ester obtained by formal condensation of the carboxy group of (9Z)-octadecenoic acid with the hydroxy group of 5-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from a 5-hydroxyoctadecanoic acid and an oleic acid. It is a conjugate acid of a 5-[(9Z)-octadecenoyloxy]octadecanoate.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[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)O)[C@H](CO)O)O)[C@H](CO)O)O)O)CO)O)O
The molecule is a trisaccharide cmoposed of two L-glycero-alpha-D-manno-heptopyranose residues and one N-acetyl-D-glucosamine residue, linked as shown; a part of the meningococcal inner core oligosacccharide with independent antigenic properties. It has a role as an antigen.
SMILES: C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C
The molecule is a cholestanoid and a 3beta-sterol. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a hydride of a 5alpha-cholestane.
SMILES: CC1=C(C(=O)N(N1)C)C(=O)C2=C(C=C(C=C2)C(F)(F)F)S(=O)(=O)C
The molecule is a pyrazole pesticide that is 1,3-dimethylpyrazol-5-ol in thich the hydrogen at position 4 has been replaced by a 2-(methylsulfonyl)-4-(trifluoromethyl)benzoyl group. A 4-hydroxyphenylpyruvate dioxygenase inhibitor, it is used as a herbicide (particularly in conjunction with the safener mefenpyr-diethyl) to control various broad-leaved weeds. It has a role as a herbicide, a carotenoid biosynthesis inhibitor, an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor and an agrochemical. It is a pyrazole pesticide, an aromatic ketone, a sulfone and a member of (trifluoromethyl)benzenes.
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[C@@H]2[C@@H]([C@H]([C@H](CO2)[NH3+])O)O)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)O)O)O)C(=O)[O-])C(=O)[O-])OC[C@@H]5[C@H]([C@@H]([C@H]([C@H](O5)OP(=O)([O-])O[C@@H]6[C@@H]([C@H]([C@H](CO6)[NH3+])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 oxoanion obtained by deprotonation of the phosphate and carboxy groups and protonation of the free amino groups of (beta-L-Ara4N)2-(KDO)2-lipid A; major species at pH 7.3. It is a carbohydrate acid derivative anion and a lipid A oxoanion. It is a conjugate base of a (beta-L-Ara4N)2-(KDO)2-lipid A.
SMILES: C1=CC=C(C=C1)COC2=CC3=C(C=C2)NC=C3C[C@H](C(=O)O)O
The molecule is a propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a 5-benzyloxy-1H-indol-3-yl group at the 3-position. It derives from a propionic acid and a 1H-indole. It is a conjugate acid of a (R)-3-(5-benzyloxyindol-3-yl)lactate.
SMILES: CC(C)NCC(COC1=CC=C(C=C1)CCC(=O)OC)O
The molecule is a methyl ester that is methyl 3-(4-hydroxyphenyl)propanoate in which the hydrogen attached to the phenolic hydroxy group is substituted by a 2-hydroxy-3-(isopropylamino)propyl group. It is an aromatic ether, a member of ethanolamines, a methyl ester, a secondary alcohol and a secondary amino compound. It derives from a 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid.
SMILES: CC(C1=CC=C(C=C1)NCC(=C)C)C(=O)O
The molecule is a substituted aniline that is ibuprofen in which the isobutyl group is replaced by a (2-methylprop-2-en-1-yl)amino group. A non-steroidal anti-inflammatory drug, it is used for treatment of inflammatory and rheumatic disorders. It has a role as a non-steroidal anti-inflammatory drug, an antirheumatic drug, an antipyretic, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an EC 3.1.1.4 (phospholipase A2) inhibitor, a cyclooxygenase 2 inhibitor and a non-narcotic analgesic. It is a monocarboxylic acid, a substituted aniline, an amino acid and a secondary amino compound.
SMILES: CC(=O)O[C@@H]1[C@@H]([C@H](OC1O)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)O
The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of 2''-O-acetyl-ADP-D-ribose; major species at pH 7.3. It is a conjugate base of a 2''-O-acetyl-ADP-D-ribose.
SMILES: CCC/C=C/CCCCCCC1=C(C(=CC(=C1)O)O)C(=O)OC(CCC)CCCCCCCC2=CC(=CC(=C2)O)O
The molecule is a benzoate ester obtained by the formal condensation of the hydroxy group of 5-(8-hydroxyundecyl)benzene-1,3-diol with 4,6-dihydroxy benzoic acid which is also substituted by a undec-7-en-1-yl group at position 6. It is isolated from Cytonaema sp. and has anti-HIV-1 activity. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is a member of resorcinols and a benzoate ester.
SMILES: CC(=CCC1=C(C(=C(C=C1O)O)C(=O)/C=C/C2=CC=C(C=C2)O)[O-])C
The molecule is a phenolate anion that is the conjugate base of xanthohumol, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a desmethylxanthohumol.
SMILES: C1CC1C(=O)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)CC4=NNC(=O)C5=CC=CC=C54)F
The molecule is a member of the class of N-acylpiperazines obtained by formal condensation of the carboxy group of 2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoic acid with the free amino group of N-(cyclpropylcarbonyl)piperazine; used to treat advanced ovarian cancer. It has a role as an antineoplastic agent, an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor and an apoptosis inducer. It is a N-acylpiperazine, a member of cyclopropanes, a member of monofluorobenzenes and a member of phthalazines.
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)COP(=O)([O-])[O-])O)C)O)F)C.[Na+].[Na+]
The molecule is an organic sodium salt that is the disodium salt of betamethasone phosphate. It is an organic sodium salt and a tertiary alpha-hydroxy ketone. It contains a betamethasone phosphate(2-).
SMILES: CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)N
The molecule is a tripeptide composed of L-leucine, L-proline and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-proline and a L-tyrosine.
SMILES: CCCCC[C@@H](/C=C/C=C\\CCCCCCCCCC(=O)O)OO
The molecule is a hydroperoxy fatty acid that is (11Z,13E)-icosadienoic acid in which the pro-S hydrogen at position 15 has been replaced by a hydroperoxy group. It is a hydroperoxy fatty acid, a long-chain fatty acid and a polyunsaturated fatty acid. It is a conjugate acid of a (15S)-hydroperoxy-(11Z,13E)-icosadienoate.
SMILES: C1=CC2=C(C=C1O)C(=O)C3=C(C=C(C=C3O2)O)O
The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 7. It has a role as a plant metabolite. It is a member of xanthones and a polyphenol.
SMILES: COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)O
The molecule is a monomethoxyflavone that is quercetin in which the hydroxy group at position 5 is replaced by a methoxy group. It has a role as a plant metabolite. It is a 7-hydroxyflavonol, a tetrahydroxyflavone and a monomethoxyflavone. It derives from a quercetin.
SMILES: C=C(C[C@@H](C(=O)O)N)Cl
The molecule is an alpha-amino acid having a 2-chloro-2-propenyl group at the alpha-position and L-configuration. It is an organochlorine compound and a non-proteinogenic L-alpha-amino acid. It derives from a pent-4-enoic acid. It is a conjugate base of a L-2-amino-4-chloropent-4-enoate. It is a tautomer of a L-2-amino-4-chloropent-4-enoic acid zwitterion.