jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC(=O)N[C@@H](CS)C(=O)[O-]
The molecule is a monocarboxylic acid anion that is the conjugate base of N-acetyl-L-cysteine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an antidote to paracetamol poisoning, an antiinfective agent, an antioxidant, an antiviral drug, a mucolytic, a vulnerary and a human metabolite. It is a conjugate base of a N-acetyl-L-cysteine.
SMILES: C/C=C/C1=C(C(=CC2=C1[C@@](C(=O)O2)(C)NC(=O)/C=C/C(=O)O)O)O
The molecule is a member of the class of 1-benzofurans that is 1-benzofuran-2(3H)-one substituted by a propenyl group at position 4, hydroxy groups at positions 5 and 6, methyl group at position 3 and a [(2E)-3-carboxyprop-2-enoyl]nitrilo group at position 3. Isolated from the fermentation broth of Aspergillus fumisynnematus F746, it exhibits antibacterial activity. It has a role as an antibacterial agent, an EC 3.5.1.88 (peptide deformylase) inhibitor and an Aspergillus metabolite. It is a member of 1-benzofurans, a gamma-lactone, a polyphenol, a monocarboxylic acid and a dicarboxylic acid monoamide.
SMILES: C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
The molecule is a tripeptide compound consisting of glutamic acid attached via its side chain to the N-terminus of cysteinylglycine. It has a role as a skin lightening agent, a human metabolite, an Escherichia coli metabolite, a mouse metabolite, an antioxidant and a cofactor. It is a tripeptide, a thiol and a L-cysteine derivative. It is a conjugate acid of a glutathionate(1-).
SMILES: CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)O)OC)OC
The molecule is the (S)-enantiomer of laudanine It derives from a (S)-norlaudanosoline. It is a conjugate base of a (S)-laudanine(1+). It is an enantiomer of a (R)-laudanine.
SMILES: CNCCCC(=O)C1=CNC(=O)C=C1
The molecule is the 6-hydroxy derivative of pseudooxynicotine. It is a monohydroxypyridine, a secondary amino compound and an aromatic ketone. It derives from a pseudooxynicotine. It is a conjugate base of a 6-hydroxypseudooxynicotinium(1+).
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
The molecule is a member of the class of muricholic acids in which the hydroxy groups at positions 6 and 7 have beta- and alpha- configuration respectively. It is a member of muricholic acids, a 6beta-hydroxy steroid and a 7alpha-hydroxy steroid. It is a conjugate acid of an alpha-muricholate.
SMILES: CN1CCC2(C1NC3=CC=CC=C32)C45CCN(C4NC6=CC=CC=C56)C
The molecule is a ring assembly that is 2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole substituted by methyl groups at positions 1 and 1'. It is a ring assembly, a calycanthaceous alkaloid and a pyrroloindole.
SMILES: CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O
The molecule is a semisynthetic opioid of formula C18H21NO4 that is derived from thebaine. It is a moderately potent opioid analgesic, generally used for relief of moderate to severe pain. It has a role as an opioid analgesic, a mu-opioid receptor agonist and an antitussive. It is an organic heteropentacyclic compound and a semisynthetic derivative. It derives from a thebaine. It is a conjugate base of an oxycodone(1+). It derives from a hydride of a morphinan.
SMILES: CCCCC/C=C\\CC1C(O1)C/C=C\\C/C=C\\CCCC(=O)O
The molecule is an EET obtained by formal epoxidation of the 11,12-double bond of arachidonic acid. It has a role as a mouse metabolite and a xenobiotic metabolite. It is a conjugate acid of an 11,12-EET(1-).
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC
The molecule is an alkane consisting of an unbranched chain of 25 carbon atoms. It has a role as a semiochemical and a plant metabolite.
SMILES: CC1=C(C=CC(=C1)C2=NOC(=N2)C)C3=CC=C(C=C3)C(=O)NC4=CC(=C(C=C4)OC)N5CCN(CC5)C
The molecule is a member of the class of benzamides obtained by formal condensation of the carboxy group of 2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-carboxylic acid and the anilino group of 4-methoxy-3-(4-methylpiperazin-1-yl)aniline. Potent and selective 5-HT1B/1D receptor antagonist (pKi values are 8.5 for both guinea pig 5-HT1D and rat 5-HT1B receptors). Displays > 100-fold selectivity over 5HT1A, 5-HT2A, 5-HT2C receptors and other receptor types. Centrally active following oral administration. It is a N-alkylpiperazine, a N-arylpiperazine, a 1,2,4-oxadiazole and a member of benzamides. It is a conjugate base of a GR 127935(1+).
SMILES: CC(=O)O[C@H]([C@H]1C2=C(C3=C(C=C2CCN1C)OCO3)OC)C4=C(C(=C(C=C4)OC)OC)C=O
The molecule is a benzylisoquinoline alkaloid that is 3-O-acetyl-4'-O-demethylpapaveroxine in which the phenolic hydroxy group has been converted to the corresponding methyl ether. An intermediate in the biosynthesis of noscarpine in the opium poppy, Papaver somniferum. It has a role as a plant metabolite. It is a cyclic acetal, a benzylisoquinoline alkaloid, an acetate ester, a member of benzaldehydes, an organic heterotricyclic compound, an aromatic ether and a tertiary amino compound. It derives from a 3-O-acetyl-4'-O-demethylpapaveroxine.
SMILES: CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C
The molecule is a retinoic acid in which all four exocyclic double bonds have E- (trans-) geometry. It has a role as a keratolytic drug, an antineoplastic agent, an antioxidant, a signalling molecule, a retinoid X receptor agonist, an anti-inflammatory agent, an AP-1 antagonist, a retinoic acid receptor agonist and a human metabolite. It is a conjugate acid of an all-trans-retinoate.
SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/CO)/C)C
The molecule is a diterpenoid that is geranylgeraniol carrying an additional hydroxy substituent at position 18. It has a role as an antibacterial agent, an antineoplastic agent, an apoptosis inducer, an anti-ulcer drug, a plant metabolite, a nephroprotective agent and a vulnerary. It is a primary alcohol and a diterpenoid.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO[C@@]5(C[C@H]([C@H]([C@H](O5)[C@@H](CO)O)O)O)C(=O)O)O)O)O)C(=O)O)C(=O)O)OP(=O)(O)O)O)NC(=O)C)O)O
The molecule is an amino pentasaccharide epitope consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two N-acetylglucosamine residues (one at the reducing end) in a linear sequence, with one phosphate group attached. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
SMILES: C(CCC(=O)[O-])CC(=O)O
The molecule is a dicarboxylic acid monoanion that is the conjugate base of adipic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of an adipic acid. It is a conjugate acid of an adipate(2-).
SMILES: C[C@@H]1[C@H]([C@H]([C@H](O1)O)O)O
The molecule is a deoxypentose that is alpha-D-ribofuranose in which the hydroxy group at position 5 is substituted by a hydrogen. It is a deoxypentose and a 5-deoxy-D-ribofuranose.
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CNC3=O)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O
The molecule is a 2'-deoxyribonucleoside 5'-triphosphate(4-) that is the tetraanion of 2'-deoxyinosine 5'-triphosphate(dITP), arising from deprotonation of the four free OH groups of the triphosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dITP.
SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@H]3C4=NC5=CC=CC=C5C(=O)N4C6=CC=CC=C6C(=O)N3
The molecule is a member of the class of asperlicins in which the core 6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione skeleton is substituted at the 7 pro-S position by an indol-3-ylmethyl group. It is a cholecystokinin antagonist. It has a role as a cholecystokinin antagonist and an Aspergillus metabolite. It is an organic heterotetracyclic compound, a member of asperlicins and a member of indoles.
SMILES: CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O
The molecule is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having 5-methylcytidine as the nucleobase. It is a 2'-deoxycytidine phosphate and a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate. It is a conjugate acid of a 2'-deoxy-5-methyl-5'-cytidylate(2-).
SMILES: CN1C(=O)[C@H]2[C@@H](C1=O)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl
The molecule is an organic heterotricyclic compound arising from formal [4+2]-cycloaddition of hexachlorocyclopentadiene to N-methylmaleimide. It has a role as an epitope. It is an organochlorine compound, an organic heterotricyclic compound and a bridged compound. It derives from a succinimide.
SMILES: COC1=CC=CC=C1N2CC[NH+](CC2)CCCCN3C(=O)C4=CC=CC=C4C3=O
The molecule is an organic cation obtained by selective protonation at position 1 of the piperidine ring in NAN 190. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a NAN 190.
SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)[O-])O)O
The molecule is conjugate base of prostaglandin E1. It has a role as a human metabolite. It is a conjugate base of a prostaglandin E1.
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)CO)O)O)O)O)O
The molecule is a glycosylglucose consisting of an alpha-L-fucopyranose residue and an alpha-D-glucopyranose residue joined in sequence by a (1->2) glycosidic bond. It derives from an alpha-D-glucose and an alpha-L-fucose.
SMILES: C1=CC=C2C(=C1)C(=C3C4=C(C(=O)C(=O)C3=C2O)N=CC=C4)O
The molecule is an organic heterotetracyclic compound that is naphtho[2,3-f]quinoline-7,12-dione carrying two additional hydroxy groups at positions 5 and 6. Used as an acid-base indicator. Between pH 0.0 and pH 1.6 it changes from pink to yellow, and between pH 6.0 and pH 7.6 it changes from yellow to green. It has a role as an acid-base indicator. It is an organic heterotetracyclic compound, a member of phenols and a member of p-quinones.
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)O)O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC
The molecule is a 1-phosphatidyl-1D-myo-inositol 5-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It derives from an octadecanoic acid and an arachidonic acid. It is a conjugate acid of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate(3-).
SMILES: CC(C)(C)NCC(COC1=CC=CC2=C1C(=C(N2)C#N)I)O
The molecule is an indole that is 1H-indole substituted at positions 2, 3 and 7 by cyano, iodo and 3-(tert-butylamino)-2-hydroxypropoxy groups respectively. It has a role as a beta-adrenergic antagonist and a serotonergic antagonist. It is a member of indoles, a nitrile, an organoiodine compound, an aromatic ether, a secondary alcohol and a secondary amino compound.
SMILES: CC(C)O[P@@](=O)(C)F
The molecule is the (S)-enantiomer of sarin; the more potent enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent. It has a role as a neurotoxin and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is an enantiomer of a (R)-sarin.
SMILES: C[C@@H]\\1C[C@@H](OC(=O)C[C@@H](NC(=O)C(N(C(=O)[C@@H](NC(=O)[C@H](C/C(=C1)/C)C)C)C)CC2(C3=CC=CC=C3NC(=O)O2)OC)C4=CC=C(C=C4)O)C
The molecule is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has a role as a metabolite, an actin polymerisation inhibitor and an antineoplastic agent. It is a cyclodepsipeptide, a macrocycle and an ether.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC2=CC=C(C=C2)C(C)(C)C)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
The molecule is a glycophytoceramide having a 4-O-(4-tert-butylbenzyl)-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.
SMILES: C[N+]1(CC[C@@H](C1)OC(=O)[C@@](C2CCCC2)(C3=CC=CC=C3)O)C.[Br-]
The molecule is a glycopyrronium bromide that has (2R,3S)-configuration. The racemate, ritropirronium bromide, is used for treatment of chronic obstructive pulmonary disease. It is an enantiomer of a (2S,3R)-glycopyrronium bromide.
SMILES: C1=CC=C2C(=C1)C(=CN2)CC#N
The molecule is a nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 1H-indol-3-yl group. It has a role as an auxin, a plant hormone, a plant metabolite and a human xenobiotic metabolite. It is a nitrile and a member of indoles. It derives from an acetonitrile.
SMILES: [2H]C([2H])([2H])C([2H])(C(=O)O)N
The molecule is a deuterated compound that is alanine in which each of the four hydrogens attached to carbon atoms have been replaced by deuterium. It is an alanine and a deuterated compound.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O)CO)O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O[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)O)O
The molecule is a branched hexasaccharide consisting of a beta-D-glucose residue, two beta-D-mannose residues, an alpha-L-rhamnose residue and a beta-D-glucose residue (at the reducing end), all joined by sequential (1->3) linkages, to the mannose residue nearest to the non-reducing end is also connected an alpha-D-mannose residue via a (1->2) linkage.
SMILES: C1=CC(=CC=C1C[C@@H](C(=O)[O-])[NH3+])O
The molecule is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-tyrosine; major species at pH 7.3. It is a conjugate base of a L-tyrosinium. It is a conjugate acid of a L-tyrosinate(1-). It is a tautomer of a L-tyrosine.
SMILES: CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)O)COC
The molecule is a diterpene alkaloid with formula C35H49NO11 that is isolated from several Aconitum species. It has a role as a plant metabolite, a phytotoxin, an antifeedant, a human urinary metabolite and a xenobiotic. It is an acetate ester, an aromatic ether, a benzoate ester, a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a tertiary amino compound, a secondary alcohol and a tertiary alcohol. It derives from a hydride of an aconitane.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OCC[N+](C)(C)C
The molecule is an acylcholine obtained by formal condensation of the carboxy group of arachidonic acid with the hydroxy group of choline. It has a role as a cholinergic agonist. It derives from an arachidonic acid.
SMILES: C[Si](C)(C)CCC(=O)[O-]
The molecule is a monocarboxylic acid anion that is the conjugate base of 3-(trimethylsilyl)propionic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 3-(trimethylsilyl)propionic acid.
SMILES: CCCCCCCCCCCCCCCCCCCCCC(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O
The molecule is a very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxytetracosanoic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 3-hydroxy fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from a 3-hydroxytetracosanoic acid. It is a conjugate acid of a 3-hydroxytetracosanoyl-CoA(4-).
SMILES: CSC(=O)[C@@H](COP(=O)([O-])[O-])O
The molecule is dianion of S-methyl 3-phospho-1-thio-D-glycerate arising from deprotonation of both OH groups of the phosphate. It is an organophosphate oxoanion and a thioester. It is a conjugate base of a S-methyl 3-phospho-1-thio-D-glycerate.
SMILES: CC[C@H](C)C(=O)[C@@H]1[C@H]2[C@@H]3[C@H](OC(=CC3=CC(=O)[C@@]2(OC1=O)C)C)O
The molecule is an azaphilone that is 9a,9b-dihydro-1H-furo[2,3-h]isochromene-6,8(6aH,9H)-dione substituted by a hydroxy group at position 1, methyl groups at positions 3 and 6a and a 2-methylbutanoyl group at position 9. It has been isolated from the culture of the mangrove endophytic fungus Penicillium chermesinum. It has a role as a Penicillium metabolite. It is a gamma-lactone, an azaphilone, an enone, an organic heterotricyclic compound and a secondary alcohol.
SMILES: C1=CC(=C(C=C1CC(=O)O)O)O
The molecule is a dihydroxyphenylacetic acid having the two hydroxy substituents located at the 3- and 4-positions. It is a metabolite of dopamine. It has a role as a human metabolite. It is a dihydroxyphenylacetic acid and a member of catechols. It derives from a phenylacetic acid. It is a conjugate acid of a (3,4-dihydroxyphenyl)acetate.
SMILES: CC/C(=N\\N(C)C)/C1=C(NC2=C1C=C(C=C2)C(=O)C)O
The molecule is a member of the class of oxindoles that is 5-acetyl-3-methylidene-1,3-dihydro-2H-indol-2-one in which one of the hydrogens of the methylidene group is substituted by a 2,2-dimethylhydrazinyl group and the other hydrogen is substituted by an ethyl group. It is a DYRK1B kinase inhibitor. It has a role as an EC 2.7.12.* [dual-specificity kinases (those acting on Ser/Thr and Tyr residues)] inhibitor. It is a member of oxindoles, an aromatic ketone, a methyl ketone and a member of hydrazines.
SMILES: C1=CN(C2=NC=NC(=C21)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
The molecule is a ribonucleoside monophosphate that is tubercidin with a phosphate group replacing the hydrogen on the 5'-hydroxy group. It has a role as a metabolite. It derives from a tubercidin.
SMILES: C(CCN)CCO[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O
The molecule is a mannooligosaccharide derivative consisting of a D-mannosyl residue beta-linked to a 5-aminopentyl group and which carries an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl unit linked (1->3) and an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl unit linked (1->6).
SMILES: CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O
The molecule is a member of the class of indole-3-acetic acids that is indole-3-acetic acid in which the indole ring is substituted at positions 1, 2 and 5 by p-chlorobenzoyl, methyl, and methoxy groups, respectively. A non-steroidal anti-inflammatory drug, it is used in the treatment of musculoskeletal and joint disorders including osteoarthritis, rheumatoid arthritis, gout, bursitis and tendinitis. It has a role as an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an analgesic, a gout suppressant, a drug metabolite, a xenobiotic metabolite, a xenobiotic, an environmental contaminant and a non-steroidal anti-inflammatory drug. It is a N-acylindole, a member of monochlorobenzenes, an aromatic ether and a member of indole-3-acetic acids.
SMILES: C[NH2+][C@@H](CC1=C(N=CN1C)S)C(=O)[O-]
The molecule is an L-alpha-amino acid zwitterion formed from ovothiol B by transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It derives from a L-histidine zwitterion. It is a tautomer of an ovothiol B.
SMILES: C(CCCO)CCC(=O)O
The molecule is an omega-hydroxy fatty acid comprising heptanoic acid which is substituted by a hydroxy group at position 7. It is an omega-hydroxy fatty acid, a medium-chain fatty acid and a straight-chain fatty acid. It derives from a heptanoic acid.
SMILES: C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@H]([C@H]([C@H](CO)O)O)O)O)O
The molecule is dianion of CDP-ribitol arising from deprotonation of both free diphosphate OH groups. It is a conjugate base of a CDP-ribitol.
SMILES: CC1=CC=CC=C1O[C@H](CCNC)C2=CC=CC=C2.Cl
The molecule is the hydrochloride salt of atomoxetine. It has a role as an antidepressant and an adrenergic uptake inhibitor. It contains an atomoxetine.
SMILES: C[C@H]1[C@H]([C@H]([C@@H](C(O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O
The molecule is a trisaccharide consisting of alpha-D-galactopyranose, beta-D-galactopyranose and L-fucopyranose residues joined in sequence by (1->4) glycosidic bonds. It derives from an alpha-D-Galp-(1->4)-beta-D-Galp and a L-fucopyranose.
SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N)N
The molecule is a member of the class of mastopyrans that is a 14-amino acid polypeptide comprising isoleucyl, asparaginyl, leucyl, lysyl, alanyl, isoleucyl, alanyl, alanyl, phenylalanyl, alanyl, lysyl, lysyl, leucyl, and leucinamide residues coupled in sequence. It is the major active component of the venom of the hornet Vespa ducalis and causes degranulation of mast cells. It exhibits antimicrobial activity against both Gram-positive and -negative bacteria as well as haemolytic activity on chicken, human and sheep erythrocytes. It has a role as an antibacterial agent. It is a member of mastoparans and a peptidyl amide.
SMILES: CC1=C(C2=C(C=C1)[C@@](C3=CC(=C(C(=C3C2=O)C)C(=O)O)O)(C)OO[C@@]4(C5=C(C(=C(C=C5)C)O)C(=O)C6=C(C(=C(C=C64)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)C(=O)O)C)C)O
The molecule is an organic peroxide, which is the 3-alpha-D-galactopyranosyl substituted derivative of the dimer obtained by oxidation at the 10-hydroxy position of (10S)-3,8,10-trihydroxy-1,7,10-trimethyl-9-oxo-9,10-dihydroanthracene-2-carboxylic acid. It is isolated from the fermentation broth of Streptomyces. It has a role as a metabolite and an antimicrobial agent. It is an organic peroxide, a member of anthracenes, an alpha-D-galactoside, a dicarboxylic acid, a member of phenols and a monosaccharide derivative.
SMILES: CN1C=[N+](C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)[O-])O)O
The molecule is a guanosine 5'-phosphate that is the N(7)-methyl derivative of guanosine 5'-monophosphate. It is an ammonium betaine and a guanosine 5'-phosphate. It derives from a guanosine 5'-monophosphate. It is a conjugate base of a 7-methylguanosine 5'-phosphate(1+). It is a conjugate acid of a 7-methylguanosine 5'-phosphate(1-).
SMILES: CC(=O)CSCCS(=O)(=O)[O-]
The molecule is conjugate base of 2-oxopropyl-coenzyme M arising from deprotonation of the sulfonate function. It is a conjugate base of a 2-oxopropyl-CoM.
SMILES: C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)COC(=O)/C=C/C7=CC=C(C=C7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O)O
The molecule is an anthocyanin cation found in the leaves and stems of Arabidopsis thaliana. It has a role as a metabolite. It derives from a cyanidin cation. It is a conjugate acid of a cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside)(1-).
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@H](O3)CO)CO)N
The molecule is a nucleoside analogue found in Bacillus megaterium in which an adenine moiety is attached to position 2 of a of an oxetane ring which is substituted at positions 3 and 4 by hydroxymethyl groups. It has a role as a bacterial metabolite, an antibacterial agent and an anti-HIV agent. It is a member of oxetanes, a nucleoside analogue, a primary alcohol and a diol. It derives from an adenine.
SMILES: C1=CC2=C(C=C1Cl)[N+](=NC(=N2)N3C=CN=C3)[O-]
The molecule is a member of the class of benzotriazines that is 1,2,4-benzotriazine 1-oxide which is substituted by chlorine at position 7 and by a 1H-imidazol-1-yl group at position 3. A fungicide, it is used as a seed treatment for control of seed-borne Pyrenophora graminea and Pyrenophora teres in barley. It has a role as an antifungal agrochemical. It is a member of benzotriazines, a N-oxide, an organochlorine compound, a member of imidazoles and an imidazole fungicide.
SMILES: CC(=C)[C@H]1CCC(=CC1)CO
The molecule is a perillyl alcohol in which the chiral centre has S configuration. It is an enantiomer of a (R)-(+)-perillyl alcohol.