blc-org/A-secret-data-repo huggingface dataset:
Molecule SMILES: Cc1cnc2cc(C(=O)O)ccc2n1
Description: The molecule is a quinoxaline derivative in which the quinoxaline (1,4-naphthyridine) skeleton is substituted with a carboxy function at C-6 and a methyl group at C-2. It is a monocarboxylic acid, a quinoxaline derivative and an aromatic carboxylic acid.
Molecule SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O
Description: The molecule is a C18, omega-6 acid fatty acid comprising a linolenic acid having cis- double bonds at positions 6, 9 and 12. It has a role as a human metabolite, a plant metabolite and a mouse metabolite. It is an omega-6 fatty acid and a linolenic acid. It is a conjugate acid of a gamma-linolenate.
Molecule SMILES: c1ccc2c(c1)c1cccc3ccc4cccc2c4c31
Description: The molecule is an ortho- and peri-fused polycyclic arene consisting of five fused benzene rings. It is listed as a Group 3 carcinogen by the IARC. It has a role as a mutagen and a carcinogenic agent.
Molecule SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCc2ccc(Cl)cc2)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Description: The molecule is a glycophytoceramide having a 4-O-(4-chlorobenzyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
Molecule SMILES: CC(=O)[C@H](O)c1ccccc1
Description: The molecule is a 1-hydroxy-1-phenylpropan-2-one that has (R)-configuration. It is used as a precursor for the production of ephedrine and pseudoephedrine. It has a role as a Saccharomyces cerevisiae metabolite. It is an enantiomer of a (S)-phenylacetylcarbinol.
Molecule SMILES: CCCCCCCCCc1ccc(OCCO)cc1
Description: The molecule is a poly(ethylene glycol) derivative that is poly(ethylene glycol) in which one of the terminal hydroxy groups has been converted into the corresponding p-nonylphenyl ether. It has a role as a nonionic surfactant. It is a poly(ethylene glycol) derivative and a hydroxypolyether.
Molecule SMILES: CC1=C(C/C=C(/C)CCC(=O)O)C(=O)c2ccccc2C1=O
Description: The molecule is a member of the class of naphthoquinones that is 2-methyl-1,4-naphthoquinone which is substituted at position 3 by a (2E)-5-carboxy-3-methylpent-2-en-1-yl group. A urinary metabolite of vitamin K1. It has a role as a human urinary metabolite. It is a member of 1,4-naphthoquinones and a monocarboxylic acid.
Molecule SMILES: CC1(C)[C@H](C(=O)O)[C@@H]1C=C(Br)Br
Description: The molecule is an organobromine compound consisting of cyclopropanecarboxylic acid having a 2,2-dibromovinyl group at the 3-position and two methyl groups at the 2-position. It is an organobromine compound and a monocarboxylic acid. It derives from a cyclopropanecarboxylic acid.
Molecule SMILES: NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
Description: The molecule is 2-Deoxy-D-streptamine glycosylated at the 4-oxygen with a 6-amino-alpha-D-glucosaminyl group. It has a role as an antibacterial agent. It is a 2,6-dideoxy-alpha-D-glucoside and an aminoglycoside. It is a conjugate base of a neamine(4+).
Molecule SMILES: C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
Description: The molecule is a cinchona alkaloid that is cinchonidine in which the hydrogen at the 6-position of the quinoline ring is substituted by methoxy. It has a role as an antimalarial, a muscle relaxant and a non-narcotic analgesic. It is a conjugate base of a quinine(1+). It derives from a hydride of an (8S)-cinchonan.
Molecule SMILES: CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
Description: The molecule is a tripeptide composed of L-valine and two L-proline units joined by peptide linkages. It has a role as a metabolite. It derives from a L-valine and a L-proline.
Molecule SMILES: C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
Description: The molecule is a sesquiterpene lactone obtained from sweet wormwood, Artemisia annua, which is used as an antimalarial for the treatment of multi-drug resistant strains of falciparum malaria. It has a role as an antimalarial and a plant metabolite. It is a sesquiterpene lactone and an organic peroxide.
Molecule SMILES: CNC.O=C(O)c1c(Cl)ccc2cc(Cl)cnc12
Description: The molecule is an organic salt resulting from the formal condensation of equimolar amounts of quinclorac and dimethylamine. It is used as a (rather persistent) herbicide for the post-emergence control of weeds in rice, grass and turf. It is not approved for use within the European Union. It has a role as an agrochemical, a herbicide and a synthetic auxin. It contains a quinclorac(1-) and a dimethylaminium.
Molecule SMILES: N[C@@H](CC(C(=O)O)C(=O)O)C(=O)O
Description: The molecule is an amino acid zwitterion obtained from gamma-carboxy-L-glutamic acid by transfer of a proton from the alpha-carboxy group to the amino group. It is a conjugate acid of a gamma-carboxy-L-glutamic acid zwitterion(2-). It is a tautomer of a gamma-carboxy-L-glutamic acid.
Molecule SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@H]1O[C@H](CO)[C@@H](O)C(O)C1O
Description: The molecule is a steroid saponin that is the alpha-D-glucopyranosyl derivative of testosterone. It has been found in Daphnia magna. It has a role as a Daphnia magna metabolite. It is a steroid saponin, a 3-oxo-Delta(4) steroid, a monosaccharide derivative and an alpha-D-glucoside. It derives from a testosterone.
Molecule SMILES: CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12.Cl
Description: The molecule is a hydrochloride obtained by reaction of terbinafine with one molar equivalent of hydrogen chloride. It has a role as an EC 1.14.13.132 (squalene monooxygenase) inhibitor and a P450 inhibitor. It is a hydrochloride and an allylamine antifungal drug. It contains a terbinafine(1+).
Molecule SMILES: C=CCN=c1[nH]cnc2ccc(Br)cc12
Description: The molecule is a member of the class of quinazolines that is quinazoline which is substituted by a prop-2-en-1-ylnitrilo group and a bromo group at positions 4 and 6, respectively. It is a modulator of mammalian autophagy. It has a role as an autophagy inducer. It is a member of quinazolines, a secondary amino compound and an organobromine compound.
Molecule SMILES: CC(C)(CCCCCCCCCCC(C)(C)CC(=O)O)CC(=O)O
Description: The molecule is an alpha,omega-dicarboxylic acid that is hexadecanedioic acid carrying methyl groups at positions 3 and 14. It is a free fatty acid 1 (FFA1/GPR40) receptor agonist and an ATP citrate lyase inhibitor, and exhibits hypolipidemic and antidiabetogenic properties. It has a role as an antilipemic drug, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor, an EC 2.3.3.8 (ATP citrate synthase) inhbitor, a G-protein-coupled receptor agonist and a hypoglycemic agent.
Molecule SMILES: CC(O)=N[C@H]1[C@H](C=O)OC(O)(C(=O)O)C[C@@H]1O
Description: The molecule is the diketoaldonic acid derivative that is N-acetylneuraminic acid after formal dehydroxylation and subsequent removal of C-8 and C-9, and reduction of the 7-hydroxy group. It is a diketoaldonic acid derivative and an aldehyde. It derives from a N-acetylneuraminic acid.
Molecule SMILES: C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C[C@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O
Description: The molecule is a lactone, a C19-gibberellin and a gibberellin monocarboxylic acid. It is a conjugate acid of a gibberellin A34(1-).
Molecule SMILES: O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
Description: The molecule is a C-nitro compound comprising phenol having three nitro substtituents at the 2-, 4- and 6-positions. It has a role as an explosive, an antiseptic drug and a fixative. It derives from a 1,3,5-trinitrobenzene and a phenol. It is a conjugate acid of a picrate anion.
Molecule SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN=C([O-])CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
Description: The molecule is an N-acylphosphatidylethanolamine(1-) obtained by deprotonation of the phosphate group of N-hexadecanoyl-1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a conjugate base of a N-hexadecanoyl-1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine.
Molecule SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](N)[C@H](C)[C@@H](O)[C@]1(C)O
Description: The molecule is a macrolide antibiotic that is erythromycin A in which the ketone group has been converted into the corresponding imine and then reduced to give the corresponding amino compound (the 9S diastereoisomer).
Molecule SMILES: CC(/C=C/C1=C(CO)CCCC1(C)C)=C\C=C\C(C)=C\C(=O)[O-]
Description: The molecule is a retinoid anion that is the conjugate base of all-trans-18-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of an all-trans-18-hydroxyretinoic acid.
Molecule SMILES: CCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1
Description: The molecule is an arenesulfonic acid that is benzenesulfonic acid substituted by an undecyl group at position 4. It has a role as a surfactant.
Molecule SMILES: Cc1c(O)cc(O)c2c(=O)ccoc12
Description: The molecule is a member of the class of chromones that is chromone substituted by hydroxy groups at positions 5 and 7 and a methyl group at position 8. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of chromones and a member of resorcinols. It derives from a chromone.
Molecule SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNS(=O)(=O)c1ccc(-c2c3cc4c5c(c3[o+]c3c6c7c(cc23)CCCN7CCC6)CCCN5CCC4)c(S(=O)(=O)[O-])c1)OC(=O)CCCCCCCCCCCCCCC.CCN(CC)CC
Description: The molecule is an organic heteroheptacyclic compound and an organoammonium salt. It has a role as a fluorochrome. It contains a texas red DHPE(1-).
Molecule SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(=O)COP(=O)([O-])[O-]
Description: The molecule is a 1-acylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-linoleoylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-linoleoylglycerone 3-phosphate.
Molecule SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)[O-])C(C)(CO)CCC1O
Description: The molecule is a retinoid anion that is the conjugate base of all-trans-4,16-dihydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of an all-trans-4,16-dihydroxyretinoic acid.
Molecule SMILES: C/C=C(/C)C(=O)O[C@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2OC)OCO3)[C@H](OC(=O)C(C)C)[C@H](C)[C@@H]1C
Description: The molecule is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a plant metabolite. It is an aromatic ether, an enoate ester, a lignan, an organic heterotetracyclic compound and an oxacycle. It derives from an angelic acid.
Molecule SMILES: COc1cc(/C=C/C(=O)O)ccc1[O-]
Description: The molecule is a monocarboxylic acid anion obtained by the deprotonation of the carboxy group of ferulic acid. It is a conjugate base of a ferulic acid.
Molecule SMILES: NC(C(=O)[O-])C(=O)COP(=O)([O-])[O-]
Description: The molecule is trianion of 2-amino-3-oxo-4-(phosphonooxy)butanoic acid arising from deprotonation of carboxylic acid and phosphate functions; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a 2-amino-3-oxo-4-(phosphonooxy)butanoic acid.
Molecule SMILES: OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Description: The molecule is a glucotriose that is beta-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding alpha-D-glucopyranosyl and beta-D-glucopyranosyl derivatives, respectively. It derives from a beta-D-Glcp-(1->6)-beta-D-Glcp and a beta-maltose.
Molecule SMILES: CC(C)C[C@H](N=C(O)c1cccc(CN=C(O)[C@H](Cc2c[nH]c3ccccc23)NCCN=C(O)[C@H](C)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H](N)CCC(=O)O)c1)C(O)=N[C@H](C(O)=N[C@H](C(=O)O)C(C)C)[C@@H](C)O
Description: The molecule is an oligopeptide composed of the tripeptide unit L-alpha-glutamyl-L-leucyl-L-alanyl which is connected via an aminoethyl spacer to the amino terminus of the pseudopeptide fragment N-{3-[(L-tryptophylamino)methyl]benzoyl}-L-leucyl-L-threonyl-L-valine It has a role as a peptidomimetic.
Molecule SMILES: O=P([O-])([O-])OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@H](O)[C@@H]1O
Description: The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of alpha-D-sedoheptulopyranose 7-phosphate; major species at pH 7.3. It is a conjugate base of an alpha-D-sedoheptulopyranose 7-phosphate.
Molecule SMILES: Cc1ncc(C[n+]2csc(CCOP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2C)c(=N)[nH]1
Description: The molecule is an organophosphate oxoanion obtained by deprotonation of the triphosphate OH groups of adenosine thiamine triphosphate. It is a conjugate base of an adenosine thiamine triphosphate.
Molecule SMILES: CCCCCCC/C=C/C=O
Description: The molecule is a dec-2-enal in which the olefinic double bond has E configuration. It has a role as an alarm pheromone, a nematicide and a mutagen.
Molecule SMILES: CC[N+](CC)(CCN=C([O-])C([O-])=NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl.Cl.Cl
Description: The molecule is a symmetrical oxalamide-based bis-quaternary ammonium salt having ethyl and 2-chlorobenzyl groups attached to the nitrogens. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor and a neurotransmitter agent. It is a quaternary ammonium salt and an organic chloride salt.
Molecule SMILES: O=C(O)CNCCNCC(=O)O
Description: The molecule is an ethylenediamine derivative in which two of the four amine protons of ethylenediamine are replaced by carboxymethyl groups. It has a role as a chelator and a bacterial xenobiotic metabolite. It is an ethylenediamine derivative, a glycine derivative, a polyamino carboxylic acid and an amino dicarboxylic acid. It is a conjugate acid of an ethylenediaminediacetate(1-).
Molecule SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC
Description: The molecule is a wax ester obtained by the formal condensation of oleic acid with stearyl alcohol. It derives from an oleic acid and an octadecan-1-ol.
Molecule SMILES: COc1cc2c(cc1OC)C(=O)[C@H](CC1CC[NH+](Cc3ccccc3)CC1)C2
Description: The molecule is a piperidinium ion resulting from the protonation of the amino group of (R)-donepezil. It is a conjugate acid of a (R)-donepezil. It is an enantiomer of a (S)-donepezil(1+).
Molecule SMILES: CC(O)=Nc1ccc(O[13CH3])cc1
Description: The molecule is a (13)C-modified compound that is methacetin which has (13)C as the predominant isotope of the methoxy carbon. In normal subjects, methacetin is rapidly metabolised in the liver, being dealkylated by hepatic CYP1A2 to give paracetamol (acetaminophen); the methyl of the methoxy group is eliminated as CO2. Administering methacetin-(methoxy-(13)C) to a patient enables the liver (cytochrome P-450 1A2) function to be determined quickly and precisely by measuring the (13)CO2 in the breath (e.g. by isotope-selective non-dispersive infrared spectrometry (NDIRS)). It has a role as an isotopic tracer and a diagnostic agent. It is a (13)C-modified compound, a member of acetamides and an aromatic ether.
Molecule SMILES: Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl
Description: The molecule is an aminobenzoic acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is replaced by a 2,6-dichloro-3-methylphenyl group. A non-steroidal anti-inflammatory drug, it is used as the sodium salt for the treatment of dysmenorrhoea (painful periods), osteoarthritis and rheumatoid arthritis. It has a role as a non-steroidal anti-inflammatory drug, an antirheumatic drug, an antineoplastic agent, an anticonvulsant, an analgesic, an antipyretic, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is an aminobenzoic acid, a secondary amino compound and an organochlorine compound. It is a conjugate acid of a meclofenamic acid(1-).
Molecule SMILES: O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc([C@@H]3CC(=O)c4c(O)cc(O)cc4O3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Description: The molecule is a flavanone glycoside that is (S)-naringenin attached to a 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl moiety at position 4' via a glycosidic linkage. Isolated from Leucas urticifolia, it acts as a cholinesterase inhibitor. It has a role as a metabolite and an EC 3.1.1.8 (cholinesterase) inhibitor. It is a flavanone glycoside, a cinnamate ester, a dihydroxyflavanone, a beta-D-glucoside and a (2S)-flavan-4-one. It derives from a (S)-naringenin and a trans-4-coumaric acid.
Molecule SMILES: NCC(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(O)=Nc1ccc2ccccc2c1
Description: The molecule is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of glycyl-L-tryptophan with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide.
Molecule SMILES: Cc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)nc1O
Description: The molecule is a pyrimidine ribonucleoside 5'-diphosphate in which the pyrimidine element is 5-methyluracil. It derives from a ribothymidine. It is a conjugate acid of a TDP(3-).
Molecule SMILES: CC(C)c1c(C(O)=Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O.CC(C)c1c(C([O-])=Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Ca+2]
Description: The molecule is an organic calcium salt composed of calcium cations and atorvastatin anions in a 1:2 ratio. It contains an atorvastatin(1-).
Molecule SMILES: O=C(O)[C@@H]1C[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@H]2O[C@H]2O[C@@H](CO)[C@H](O)[C@H]2O[C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)CN1
Description: The molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 4-O-(beta-L-Araf-(1->2)-beta-L-Araf-(1->2)-beta-L-Araf)-cis-L-Hyp. It is a tautomer of a 4-O-(beta-L-Araf-(1->2)-beta-L-Araf-(1->2)-beta-L-Araf)-cis-L-Hyp.
Molecule SMILES: CC/C=C\CC/C=C/CO
Description: The molecule is a primary allylic alcohol that is (2E,6Z)-nona-2,6-diene in which a hydrogen at position 1 has been replaced by a hydroxy group. It has a role as a flavouring agent, a plant metabolite and a fragrance. It is an alkenyl alcohol, a volatile organic compound, a primary allylic alcohol and a medium-chain primary fatty alcohol.
Molecule SMILES: CN(C)c1ccc(C=O)cc1
Description: The molecule is a mamber of the class of benzaldehydes carrying a dimethylamino substituent at position 4. Used as an indicator for detection of indoles and hydrazine. It has a role as a chromogenic compound. It is a member of benzaldehydes, a substituted aniline and a tertiary amino compound.
Molecule SMILES: CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC
Description: The molecule is a 1-phosphatidyl-1D-myo-inositol in which the two phosphatidyl acyl groups are specified as octanoyl. It is a 1-phosphatidyl-1D-myo-inositol and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phospho-1D-myo-inositol(1-).
Molecule SMILES: CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)C=CC1=O
Description: The molecule is a santonin that is 3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione substituted by methyl groups at positions 3, 5a and 9. It has a role as a plant metabolite. It is a botanical anti-fungal agent and a santonin.
Molecule SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC
Description: The molecule is a mannosylinositol phosphorylceramide compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with no hydroxylation of the C24 very long chain fatty acid. It is a mannosylinositol phosphophytoceramide and a Man-1-2-Ins-1-P-Cer(t20:0). It derives from an Ins-1-P-Cer(t20:0/24:0).
Molecule SMILES: O=C(O)c1cc(N=Nc2ccc(O)c(C(=O)O)c2)ccc1O
Description: The molecule is an azobenzene that consists of two molecules of 4-aminosalicylic acid joined by an azo linkage. A prodrug for mesalazine, an anti-inflammatory drug, it is used (as the disodium salt) in the treatment of inflammatory bowel disease. It has a role as a prodrug and a non-steroidal anti-inflammatory drug. It is a dicarboxylic acid and a member of azobenzenes. It derives from a salicylic acid. It is a conjugate acid of an olsalazine(2-).
Molecule SMILES: O=C(O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O
Description: The molecule is an alpha,omega-dicarboxylic acid that is (5Z,8Z,11Z,14Z)-icosatetraene in which the two methyl groups are replaced by carboxy groups. It is an alpha,omega-dicarboxylic acid and an icosatetraenedioic acid. It is a conjugate acid of a (5Z,8Z,11Z,14Z)-icosatetraenedioate.
Molecule SMILES: C[C@@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@H](O)[C@@H]1O
Description: The molecule is an alpha-L-fucoside that is alpha-L-fucopyranose in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has a role as a chromogenic compound. It is an alpha-L-fucoside and a C-nitro compound. It derives from a 4-nitrophenol.
Molecule SMILES: CSCC[C@H](N=C(O)[C@@H](N)CC(C)C)C(=O)O
Description: The molecule is a dipeptide formed from L-leucine and L-methionine residues. It has a role as a metabolite. It derives from a L-leucine and a L-methionine.
Molecule SMILES: Cc1c(O)ccc2c(O)c(N)c(=O)oc12
Description: The molecule is a hydroxycoumarin that is 4,7-dihydroxycoumarin bearing additional amino and methyl substituents at positions 3 and 8 respectively. It has a role as a metabolite.
Molecule SMILES: CC(O)=NCCc1c(Cc2ccccc2)[nH]c2ccccc12
Description: The molecule is a member of the class of indoles that is tryptamine in which one of the amino hydrogens is replaced by an acetyl group while the hydrogen at position 2 is replaced by a benzyl group. It has a role as a melatonin receptor antagonist. It is a member of acetamides and a member of indoles. It derives from a tryptamine.
Molecule SMILES: C=CCCCCCCCCCCC/C=C\CCCC
Description: The molecule is an unbranched nineteen-carbon alkadiene with a double bond between C-1 and C-2 and a cis-double bond between C-14 and C-15.
Molecule SMILES: CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1
Description: The molecule is a tertiary amino compound that is N-ethyl-N-methylethanamine substituted by a 4-[(methylsulfonyl)amino]phenoxy and a 4-[(methylsulfonyl)amino]phenyl group at the terminal carbon atoms respectively. It is used as an anti-arrhythmia drug. It has a role as an anti-arrhythmia drug and a potassium channel blocker. It is a sulfonamide, an aromatic ether and a tertiary amino compound.
Molecule SMILES: CCCCP(=O)(OCC)OCCc1ccccc1
Description: The molecule is a phosphonic ester obtained by the esterification of both the hydroxy groups of butylphosphonic acid with ethanol and 2-phenylethanol respectively. It has a role as a metabolite. It derives from a butylphosphonic acid.
Molecule SMILES: O=S(=O)([O-])[O-]
Description: The molecule is a sulfur oxoanion obtained by deprotonation of both OH groups of sulfuric acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a cofactor. It is a sulfur oxoanion, a sulfur oxide, an inorganic anion and a divalent inorganic anion. It is a conjugate base of a hydrogensulfate.
Molecule SMILES: CCCCCCCCC(C)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
Description: The molecule is a 3-methyl fatty acyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-methylundecanoyl-CoA; major species at pH 7.3 It is a 3-methyl fatty acyl-CoA(4-), a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a 3-methylundecanoyl-CoA.