jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC/C=C\\CC(/C=C/C=CCC=C/C=C\\C(CCCCCC(=O)O)O)O
The molecule is a dihydroxydocosapentaenoic acid (DiHDPE) that is (8Z,15E,19Z)-docosa-8,10,13,15,19-pentaenoic acid carrying two hydroxy substituents at positions 7 and 17. An intermediate of specialized proresolving mediators It has a role as a specialised pro-resolving mediator and a human xenobiotic metabolite. It is a conjugate acid of a 7,17-dihydroxy-(8Z,15E,19Z)-docosa-8,10,13,15,19-pentaenoate.
SMILES: CC(=O)OC1=CC2=C(S1)CCN(C2)[C@H](C3=CC=CC=C3F)C(=O)C4CC4
The molecule is an 5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate that is the (R)-enantiomer of prasugrel (the racemate is a cardiovascular drug). It is a conjugate base of a (R)-prasugrel(1+). It is an enantiomer of a (S)-prasugrel.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)NCCO
The molecule is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of oleic acid. The monounsaturated analogue of the endocannabinoid anandamide It has a role as a PPARalpha agonist and an EC 3.5.1.23 (ceramidase) inhibitor. It is a N-(long-chain-acyl)ethanolamine, an endocannabinoid and a N-acylethanolamine 18:1. It derives from an oleic acid.
SMILES: CCCCCCCCCCCCCCCC(=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-])O)O)O)OC(=O)CCCCCCCCCCCCCCC
The molecule is a 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) arising from deprotonation of the phosphate OH groups of 1,2-dipalmitoyl-sn-glycero-3-phospho-(1'-myo-inositol-5'-phosphate); major species at pH 7.3. It is a 1-phosphatidyl-1D-myo-inositol 3-phosphate(3-) and a 1,2-dipalmitoylglycero-3-phospho-(1'-D-myo-inositol-3'-phosphate)(3-).
SMILES: CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)NC
The molecule is an N-acyl-amino acid obtained by formal condensation of the carboxy group of (2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoic acid with the amino group of N-methyl-L-tryptophanamide. A cell permeable broad-spectrum matrix metalloproteinase (MMP) inhibitor It has a role as an EC 3.4.24.24 (gelatinase A) inhibitor, a neuroprotective agent, an anti-inflammatory agent, an antibacterial agent and an antineoplastic agent. It is a L-tryptophan derivative, a hydroxamic acid and a N-acyl-amino acid.
SMILES: C1C(O1)COC2=CC=C(C=C2)CC3=CC=C(C=C3)OCC4CO4
The molecule is an aromatic ether that is bisphenol F where the hydrogens of both hydroxy groups have been replaced by a oxiran-2-ylmethyl group. It is an aromatic ether, an epoxide and a diarylmethane. It derives from a bisphenol F.
SMILES: CC1=C(C=CC(=C1)C2=NOC(=N2)C)C3=CC=C(C=C3)C(=O)N4CCC5=CC6=C(C=C54)C7(CC[NH+](CC7)C)CO6
The molecule is an organic cation that is the conjugate acid of SB 224289, arising from protonation of the tertiary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a SB 224289.
SMILES: C1=CC(=CC=C1C(CC(=O)O)CN)Cl
The molecule is a monocarboxylic acid that is butanoic acid substituted by an amino group at position 4 and a 4-chlorophenyl group at position 3. It acts as a central nervous system depressant, GABA agonist and muscle relaxant. It has a role as a muscle relaxant, a central nervous system depressant and a GABA agonist. It is a monocarboxylic acid, a primary amino compound, a member of monochlorobenzenes and a gamma-amino acid.
SMILES: C1=CC(=CC(=C1)C(=O)O)C(=O)CC[C@@H]2[C@H]([C@H](C(O2)O)O)O
The molecule is an analogue of futalosine lacking the hypoxanthine moiety. It derives from a futalosine. It is a conjugate acid of a dehypoxanthine futalosinate.
SMILES: CC/C=C\\CC1C(O1)C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-]
The molecule is a docosanoid anion that is the conjugate base of (4Z,7Z,10Z,13Z,19Z)-16,17-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate. It is a conjugate base of a (4Z,7Z,10Z,13Z,19Z)-16,17-epoxydocosapentaenoic acid.
SMILES: CCCCNC(=O)[C@H](C)NC(=O)[C@@H](C1=CC=CC=C1)N
The molecule is a dipeptide consisting of N-butyl-L-alaninamide having an (R)-2-amino-2-phenylacetyl residue attached to its alpha-amino nitrogen. It is a dipeptide and a L-alanine derivative.
SMILES: B(O)(O)O
The molecule is a member of boric acids. It has a role as an astringent. It is a conjugate acid of a dihydrogenborate.
SMILES: C([C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O
The molecule is the 1-phospho derivative of alpha-D-ribose. It has a role as an Escherichia coli metabolite. It derives from an alpha-D-ribose. It is a conjugate acid of an alpha-D-ribose 1-phosphate(2-).
SMILES: C[Si](C)(C)N1C=NC2=C1C(=NC(=N2)O[Si](C)(C)C)O[Si](C)(C)C
The molecule is a silyl ether that is 2,6-dihydroxypurine carrying three trimethylsilyl substituents at positions O-2, O-6 and N-7. It is a silyl ether, a member of purines and a N-silyl compound.
SMILES: C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C
The molecule is a 3-hydroxy steroid that is (22E,24R)-24-methyl-19-norcholesta-1,3,5(10),22-tetraene substituted by a hydroxy group at position 3. It is isolated from Hainan soft coral Dendronephthya studeri. It has a role as a coral metabolite.
SMILES: C1=C(C=C(C(=C1O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C3=C(C=C4C(=CC(=CC4=[O+]3)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
The molecule is an anthocyanin cation consisting of delphinidin with three beta-D-glucosyl residues attached to the 3-, 3'- and 5-hydroxy groups. It is an anthocyanin cation, a beta-D-glucoside and a 5-hydroxyanthocyanin O-beta-D-glucoside. It derives from a delphinidin. It is a conjugate acid of a delphinidin 3,3',5-tri-O-beta-D-glucoside betaine.
SMILES: C1=CN(C(=O)N=C1N)[C@H]2[C@H]3[C@@H]([C@H](O2)CO)OP(=O)(O3)[O-]
The molecule is a 2',3'-cyclic nucleotide(1-) which is obtained from 2',3'-cyclic CMP by removal of a proton from the cyclic phosphate group. It is a conjugate base of a 2',3'-cyclic CMP.
SMILES: COS(=O)(=O)OC
The molecule is the dimethyl ester of sulfuric acid. It has a role as an alkylating agent and an immunosuppressive agent.
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCC)OC(=O)C
The molecule is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol in which the alkyl and acyl groups are specified as palmityl and stearoyl. It derives from a 1-O-palmityl-2-acetyl-sn-glycerol and an octadecanoic acid.
SMILES: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O
The molecule is alpha-Neup5Ac-(2->6)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)]-alpha-D-GalpNAc in which the anomeric configuration of the reducing-end N-acetyl-D-glucosamine residue is alpha. It has a role as an epitope.
SMILES: C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)CO)C
The molecule is a 3-oxo-5beta-steroid formed from 11-deoxycorticosterone by reduction across the C4-C5 double bond. It has a role as a human xenobiotic metabolite. It is a 21-hydroxy steroid, a 20-oxo steroid, a 3-oxo-5beta-steroid and a primary alpha-hydroxy ketone. It derives from an 11-deoxycorticosterone. It derives from a hydride of a pregnane.
SMILES: C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)O
The molecule is an organophosphate oxoanion obtained by removing two protons from the phosphate group of arbutin 6-phosphate. It is a conjugate base of an arbutin 6-phosphate.
SMILES: C[C@H]([C@]1(CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)O)O
The molecule is a pyrrolizine alkaloid that is jacoline in which the 5-methyl group has been replaced by methylene. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an organic heterotricyclic compound, a pyrrolizine alkaloid, a tertiary amino compound and a triol. It derives from a senecionine.
SMILES: C[C@@H]([C@](C=O)([C@H](C=O)O[C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)NC)O)O
The molecule is an amino disaccharide that is a 2-deoxy-2-(methylamino)-alpha-L-glucopyranose ring joined to a L-lyxose with a formyl substituent at position 3. It has a role as a metabolite.
SMILES: COC(=O)/C=C/C(=O)NCC(C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N
The molecule is a dipeptide composed of 3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}alanine and L-phenylalanine joined by peptide linkages. It has a role as a metabolite. It is a dicarboxylic acid monoester, a dipeptide and a methyl ester. It derives from a L-phenylalanine and a 3-aminoalanine.
SMILES: CC(=O)NS(=O)(=O)C1=CC=C(C=C1)N
The molecule is a sulfonamide that is sulfanilamide acylated on the sulfonamide nitrogen. It has a role as an antimicrobial agent, an antiinfective agent, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor and an antibacterial drug. It is a substituted aniline and a N-sulfonylcarboxamide. It derives from a sulfanilamide. It is a conjugate acid of a sulfacetamide(1-).
SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCCN)NC(=O)CCCCC)O
The molecule is an N-acylsphingosine-1-phosphoethanolamine in which the N-acyl group is specified as hexanoyl. It derives from a hexanoic acid. It is a tautomer of a N-hexanoylsphingosine-1-phosphoethanolamine zwitterion.
SMILES: C(CCO)C/C=C/C(=O)O
The molecule is an omega-hydroxy fatty acid that is trans-2-heptenoic acid in which one of the hydrogens of the terminal methyl group is replaced by a hydroxy group. It is an omega-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid, a medium-chain fatty acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid.
SMILES: CCCCC/C=C\\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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2-trans,6-cis)-dodeca-2,6-dienoic acid. It has a role as a human metabolite and a mouse metabolite. It is a medium-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from a (2-trans,6-cis)-dodeca-2,6-dienoic acid and a coenzyme A.
SMILES: CCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC)O
The molecule is a ceramide phosphoethanolamine (38:2) in which the acyl and the sphingoid base specified is (15Z)-tetracosenoyl and tetradecasphing-4-enine respectively. It is a ceramide phosphoethanolamine (38:2) and a N-acyltetradecasphingosine-1-phosphoethanolamine. It derives from a (15Z)-tetracosenoic acid.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCC(=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 (12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoic acid. It is a conjugate acid of a (12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA(4-).
SMILES: CCCCC/C=C\\C/C=C\\C=C\\C(CCCCCCC(=O)O)O
The molecule is a hydroxyeicosatrienoic acid that consists of 9E,11Z,14Z-eicosatrienoic acid bearing an 8-hydroxy substituent. It has a role as a metabolite. It derives from an all-cis-icosa-8,11,14-trienoic acid.
SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[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)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)[O-])O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
The molecule is an anionic ganglioside obtained by deprotonation of the neuraminosyl carboxy group of ganglioside GM3 (d18:1/C18:0); major species at pH 7.3. It is an anionic ganglioside and an alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine(1-). It is a conjugate base of an alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/18:0).
SMILES: [H+].[H+].C1CCC(CC1)N2C=NC(=C2C3=NC(=NC=C3)N)C4=CC=C(C=C4)F
The molecule is an ammonium ion resulting from the addition of two protons to the free base of PF-670462. It is a conjugate acid of a PF-670462 free base.
SMILES: CCCCCCCC[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)O)OO
The molecule is a hydroperoxy fatty acid that is (5Z,8Z,10E)-icosatrienoic acid in which the hydroperoxy group is located at the 12(S)-position. It is a hydroperoxy fatty acid, a long-chain fatty acid, a polyunsaturated fatty acid and an icosanoid. It derives from a (5Z,8Z,11Z)-icosatrienoic acid. It is a conjugate acid of a 12(S)-HPE(5,8,10)TrE(1-).
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[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H](CO)O)O)O)[C@H](CO)OP(=O)(O)OCCN)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)O)O
The molecule is a branched amino pentasaccharide and oligosaccharide phosphate comprising an N-acetyl-D-glucosamine residue, two D-glucose residues and two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-6), with linkages as shown. It is an amino pentasaccharide and an oligosaccharide phosphate.
SMILES: C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C
The molecule is an ergostanoid that is (5alpha)-ergosta-8,24(28)-diene substituted by a beta-hydroxy group at position 3 and an oxo group at position 7. It has been isolated from Aspergillus ochraceus. It has a role as an Aspergillus metabolite. It is a 3beta-hydroxy steroid, a 7-oxo steroid and an ergostanoid. It derives from a hydride of a 5alpha-ergostane.
SMILES: CC(C)CCCCCCCCCCC[C@H]([C@H](CO)N)O
The molecule is a sphingoid that is hexadecasphinganine substituted at position 15 by a methyl group. It is a sphingoid and an aminodiol. It is a conjugate base of a 15-methylhexadecasphinganine(1+).
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C=C\\C(CCCC(=O)[O-])O
The molecule is an icosanoid anion that is the conjugate base of 5-HEPE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion, a hydroxy fatty acid anion and a HEPE(1-). It is a conjugate base of a 5-HEPE.
SMILES: C([C@@H](C(=O)O)N)[C@H](C(=O)O)O
The molecule is a 4-hydroxy-L-glutamic acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a L-glutamic acid. It is a conjugate acid of an erythro-4-hydroxy-L-glutamate(1-).
SMILES: CCOP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)O
The molecule is an organic diphosphate formed by condensation between the beta-phospho group of thymidine diphosphate and ethanol. It derives from a dTDP and an ethanol.
SMILES: CC[C@](C)(C(=O)C(=O)[O-])O
The molecule is the conjugate base of (R)-3-hydroxy-3-methyl-2-oxopentanoic acid and R enantiomer of 3-hydroxy-3-methyl-2-oxopentanoate. It is a conjugate base of a (R)-3-hydroxy-3-methyl-2-oxopentanoic acid. It is an enantiomer of a (S)-3-hydroxy-3-methyl-2-oxopentanoate.
SMILES: CC(C)C[C@@H](C(=O)NCC(=O)NCC(=O)O)N
The molecule is a tripeptide composed of one L-leucine and two glycine residues joined in sequence. It has a role as a metabolite.
SMILES: CC(=O)NCCC1=C(NC2=C1C=C(C=C2)OC)O
The molecule is a member of the class of hydroxyindoles that is melatonin in which the hydrogen at position 2 of the indole ring has been replaced by a hydroxy group. A predominant hydroxylated melatonin metabolite in plants. It has a role as a plant metabolite, an antineoplastic agent and an apoptosis inducer. It is a member of acetamides, a member of tryptamines and a member of hydroxyindoles. It derives from a melatonin.
SMILES: C[C@@H](C[C@@H](CC(=O)O)N)N
The molecule is a chiral diamino acid consisting of hexanoic acid having amino substituents at the 3- and 5-positions and (S,S)-configuration. It is a beta-amino acid and a diamino acid. It derives from a hexanoic acid. It is a conjugate base of a (3S,5S)-3,5-diammoniohexanoate. It is a conjugate acid of a (3S,5S)-3,5-diaminohexanoate.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)NCCOP(=O)([O-])OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)O
The molecule is an N-acyllysophosphatidylethanolamine(1-) in which both the N- and O-acyl group are specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is a conjugate base of a N,1-dioleoyl-sn-glycero-3-phosphoethanolamine.
SMILES: C[C@H](CCC(=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)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@H]([C@H]([C@H]7[C@@]6(CC[C@H](C7)O)C)O)O)C
The molecule is a member of the class of choloyl-CoAs that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of beta-muricholic acid. It derives from a beta-muricholic acid. It is a conjugate acid of a beta-muricholoyl-CoA(4-).
SMILES: C[C@H]1C[C@H](C(=O)/C=C/[C@]([C@H](OC(=O)[C@@H]([C@H]1O[C@H]2[C@@H]([C@H](C[C@H](O2)C)[NH+](C)C)O)C)[C@@H](C)O)(C)O)C
The molecule is an organic cation that is the conjugate acid of novamethymycin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a novamethymycin.
SMILES: CC(C)(C)C1=CC=C(C=C1)CN(C)CC2=CC=CC3=CC=CC=C32.Cl
The molecule is the hydrochloride salt of butenafine. An inhibitor of squalene epoxidase, an enzyme responsible for the creation of sterols needed in fungal cell membranes, it is used for treatment of dermatological fungal infections. It has a role as an EC 1.14.13.132 (squalene monooxygenase) inhibitor and an antifungal drug. It is a hydrochloride and an ammonium salt. It contains a butenafine.
SMILES: C(C(=O)C(=O)[O-])Br
The molecule is a 2-oxo monocarboxylic acid anion that is the conjugate base of 3-bromopyruvic acid, arising from deprotonation of the carboxy group. It derives from a pyruvate. It is a conjugate base of a 3-bromopyruvic acid.
SMILES: CC1=CC(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)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 6 and a methyl group at position 8. It has been isolated from Wardomyces anomalus. It has a role as an antimalarial and a fungal metabolite. It is a member of xanthones and a polyphenol.
SMILES: CNC(=O)CSP(=S)(OC)OC
The molecule is a monocarboxylic acid amide that is N-methylacetamide in which one of the hydrogens of the methyl group attached to the carbonyl moiety is replaced by a (dimethoxyphosphorothioyl)sulfanediyl group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical, an acaricide, an EC 3.1.1.8 (cholinesterase) inhibitor, an insecticide, a xenobiotic and an environmental contaminant. It is an organic thiophosphate and a monocarboxylic acid amide. It derives from a N-methyl-2-sulfanylacetamide.
SMILES: CC1=CC(=O)CC([C@]1(/C=C/C(=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C)O)(C)C
The molecule is an (S)-2-trans-abscisic acid D-glucopyranosyl ester derived from beta-D-glucopyranose. It derives from a (S)-2-trans-abscisic acid and a beta-D-glucose.
SMILES: CC(=O)C[C@H](C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)[O-]
The molecule is an organic anion that is the conjugate base of (R)-warfarin, obtained by deprotonation of the hydroxy group. It is a conjugate base of a (R)-warfarin. It is an enantiomer of a (S)-warfarin(1-).
SMILES: C=C1[C@H](C[C@@H]([C@H]1CO)O)N2C=NC3=C2N=C(NC3=O)N
The molecule is guanine substituted at the 9 position by a 4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl group. A synthetic analogue of 2'-deoxyguanosine, it is a nucleoside reverse transcriptase inhibitor with selective antiviral activity against hepatitis B virus. Entecavir is phosphorylated intracellularly to the active triphosphate form, which competes with deoxyguanosine triphosphate, the natural substrate of hepatitis B virus reverse transcriptase, inhibiting every stage of the enzyme's activity, although it has no activity against HIV. It is used for the treatment of chronic hepatitis B. It has a role as an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor and an antiviral drug. It is a member of 2-aminopurines, an oxopurine, a primary alcohol and a secondary alcohol.
SMILES: C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)[O-])O)O
The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of 9-riburonosylhypoxanthine; major species at pH 7.3. It is a conjugate base of a 9-riburonosylhypoxanthine.
SMILES: CC1=CC=CC=C1OCC2=CC=CC=C2/C(=N\\OC)/C(=O)OC
The molecule is a carboxylic ester that is the methyl ester of (2E)-(methoxyimino){2-[(2-methylphenoxy)methyl]phenyl}acetic acid. A fungicide for the control of scab on apples and pears and other fungal diseases on a wide range of crops. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor, an environmental contaminant, a xenobiotic and an antifungal agrochemical. It is an oxime O-ether, an aromatic ether, a methyl ester and a methoxyiminoacetate strobilurin antifungal agent.
SMILES: C1=CC(=C(C=C1CC(=O)C(=O)[O-])I)O
The molecule is a phenylpyruvate derivative having an iodo substituent at the 3-position and a hydroxy substituent at positions 4. It derives from a pyruvic acid. It is a conjugate base of a 4-hydroxy-3-iodophenylpyruvic acid.
SMILES: CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O
The molecule is a member of the class of coumarins that is 4-hydroxycoumarin which is substituted at position 3 by a 1-phenyl-3-oxo-1-butyl group. It is a methyl ketone and a hydroxycoumarin.
SMILES: CCCCC/C=C\\C/C=C\\C=C\\[C@@H](C/C=C\\CCCC(=O)[O-])OO
The molecule is conjugate base of 8(R)-HPETE arising from deprotonation of the carboxylic acid function. It is a HPETE anion and an 8-HPETE(1-). It is a conjugate base of an 8(R)-HPETE. It is an enantiomer of an 8(S)-HPETE(1-).
SMILES: COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O)O
The molecule is a trimethoxyflavone that is quercetagetin methylated at positions 4', 6 and 7. It is a member of flavonols, a trihydroxyflavone and a trimethoxyflavone. It derives from a quercetagetin.
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CO)O
The molecule is a polyacyl alpha,alpha-trehalose carrying two palmitoyl (hexadecanoyl) substituents that are located at positions 2 and 3. It has a role as a bacterial metabolite. It derives from a hexadecanoic acid.
SMILES: C1=CC(=C(C(=C1Cl)CC(=O)O)Cl)Cl
The molecule is a member of the class of phenylacetic acids that is phenylacetic acid in which the phenyl group has been substituted by chlorines at positions 2, 3, and 6. An obsolete herbicide that was used as its sodium and ammonium salts. It has a role as a herbicide, an agrochemical and a synthetic auxin. It is a trichlorobenzene and a member of phenylacetic acids. It is a conjugate acid of a chlorfenac(1-).
SMILES: C[NH2+]CC1=CC=C(C=C1)C2=C3CCNC(=O)C4=C3C(=CC(=C4)F)N2
The molecule is an organic cation obtained by protonation of the secondary amino function of rucaparib. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rucaparib.
SMILES: C[C@@H]1CC2=C([C@H](N1)C)C(=C(C=C2)C3=C4C=CC=C(C4=C(C=C3CO)OC)O)O
The molecule is an isoquinoline alkaloid that is the biaryl resulting from substitution of the hydrogen at the 7-position of (1R,3R)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol by a 1-hydroxy-6-(hydroxymethyl)-8-methoxynaphthalen-5-yl group. It is a naphthylisoquinoline alkaloid found in Triphyophyllum peltatum. It has a role as an antimalarial and a metabolite. It is an isoquinoline alkaloid and a member of isoquinolines.
SMILES: C1C(O1)CBr
The molecule is an epoxide that is oxirane substituted by a bromomethyl group at position 2. It has a role as a mutagen. It is an epoxide and an organobromine compound. It derives from a 1,2-epoxypropane.