Input: CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O

Output: The molecule is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxystearic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (R)-3-hydroxystearoyl-CoA(4-).


Output: The molecule is a primary arylamine that is aniline in which the hydrogens at the 2- and 4-positions are replaced by methyl groups. A clear to yellow liquid, it is used in production of certain dyes, pesticides and other chemicals. It is a primary arylamine and a dimethylaniline.


Input: CC(=O)C1=CC2=C(C=C(O)C3=C2N(C)C2=CC=CC=C2C3=O)O1

Output: The molecule is a member of acridines. It is functionally related to an acridone.


Input: CC(=O)N[C@H]1C(O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O

Output: The molecule is an amino trisaccharide consisting of D-galactopyranose, 2-acetamido-2-deoxy-D-glucopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds. The alpha/beta configuration at position 1 of each of the pyranose rings is not stated. It is a member of acetamides, an amino trisaccharide, a glucosamine oligosaccharide and a partially-defined glycan. It derives from a D-Galp-(1->4)-D-GlcpNAc.


Input: CC(=O)NCCO

Output: The molecule is a member of the class of ethanolamines that is 2-aminoethanol in which one of the hydrogens of the amino group is replaced by an acetyl group. It has a role as a metabolite. It is a member of ethanolamines, a member of acetamides and a monocarboxylic acid amide.


Input: C[C@H](N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O

Output: The molecule is a tetrapeptide composed of L-alanine, L-phenylalanine, L-threonine, and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-phenylalanine, a L-threonine and a L-serine.


Output: The molecule is a ten-membered oligopeptide comprising D-arginyl, L-arginyl, L-prolyl, (4R)-4-hydroxy-L-prolyl, glycyl, L-phenylalanyl, L-seryl, D-phenylalanyl, L-phenylalanyl and L-arginine residues joined in sequence. It has a role as a bradykinin receptor antagonist. It is functionally related to a bradykinin.


Input: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)C1=CSC(N)=N1

Output: The molecule is a cephalosporin bearing (1-methylpyrrolidinium-1-yl)methyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has a role as an antibacterial drug. It is a cephalosporin and an oxime O-ether. It is a conjugate base of a cefepime(1+).


Input: CN1CCN(C2=NC3=CC=CC=C3OC3=CC=C(Cl)C=C23)CC1

Output: The molecule is only found in individuals that have used or taken this drug. It is an antipsychotic agent used in schizophrenia. Loxapine is a dopamine antagonist, and also a serotonin 5-HT2 blocker. The exact mode of action of Loxapine has not been established, however changes in the level of excitability of subcortical inhibitory areas have been observed in several animal species in association with such manifestations of tranquilization as calming effects and suppression of aggressive behavior.


Input: O=C(NC1=C(Cl)C=NC=C1Cl)C1=CC=C(OC(F)F)C(OCC2CC2)=C1

Output: The molecule is a benzamide obtained by formal condensation of the carboxy group of 3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoic acid with the amino group of 3,5-dichloropyridin-4-amine. Used for treatment of bronchial asthma and chronic obstructive pulmonary disease. It has a role as a phosphodiesterase IV inhibitor and an anti-asthmatic drug. It is a member of benzamides, a chloropyridine, an aromatic ether, an organofluorine compound and a member of cyclopropanes.


Output: The molecule is a pyridinedicarboxylic acid carrying two carboxy groups at positions 2 and 6. It has a role as a bacterial metabolite. It is a conjugate acid of a dipicolinate(1-).


Input: CC1=CC=C(C(=O)OCC2=CC=C([C@@H](CN)C(=O)NC3=CC=C4C=NC=CC4=C3)C=C2)C(C)=C1

Output: The molecule is an amino-isoquinoline amide and inhibitor of Rho kinase (ROCK) and norepinephrine transporter (NET), with potential intraocular pressure (IOP)-lowering activity. Upon ocular administration, netarsudil inhibits ROCK and the Rho pathway, increases aqueous humor (AH) outflow via the trabecular pathway, and lowers IOP. In addition, netarsudil may lower IOP by decreasing episcleral venous pressure and decreasing the production of aqueous humor through inhibition of NET.


Output: The molecule is a short-acting, benzothiadiazinesulfonamide derivative and prototypical thiazide diuretic. Chlorothiazide is excreted unchanged by the kidneys.


Output: The molecule is a primary ammonium ion obtained by protonation of the primary amino function of (1R,2S)-tranylcypromine. It is a conjugate acid of a (1R,2S)-tranylcypromine. It is an enantiomer of a (1S,2R)-tranylcypromine(1+).


Input: C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]2[C@@H](O)C1

Output: The molecule is a polyketide obtained by hydrolysis of the pyranone ring of monacolin J. It has a role as a fungal metabolite. It is a polyketide, a hydroxy monocarboxylic acid and a member of hexahydronaphthalenes. It is functionally related to a monacolin J. It is a conjugate acid of a monacolin J carboxylate.


Output: The molecule is a diamino-1,3,5-triazine that is 1,3,5-triazin-2-ol substituted by a tert-butylamino group at position 4 and an ethylamino group at position 6. It is a metabolite of the herbicide terbutylazine, It has a role as a marine xenobiotic metabolite. It is a diamino-1,3,5-triazine and a heteroaryl hydroxy compound.


Input: COC1=CC2=C(C=C1OCCCF)CCN1C[C@@H](CC(C)C)[C@H](O)C[C@H]21

Output: The molecule is a radioconjugate composed of the vesicular monoamine transporter 2 (VMAT2) targeting agent florbenazine , a dihydrotetrabenazine analog, labeled with the positron-emitting isotope fluorine F 18, that can potentially be used as a tracer using positron emitting tomography (PET) imaging. Upon administration , florbenazine  F-18 binds to VMATs expressed on monoamine neurons and pancreatic beta-cells within the islets of Langerhans. Upon PET imaging, VMAT2-expressing cells can be detected and the level of functional monoamine neurons can be assessed, which can be used in the diagnosis of neurodegenerative diseases. In addition, this radiotracer can be used to assess the function of pancreatic beta-cells. VMAT2, a transporter that loads monoamine neurotransmitters into secretory vesicles, is expressed on biogenic amine-containing neurons in the central nervous system (CNS) and pancreatic beta cells.


Input: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)C3=CCC=CC3)C(=O)N2[C@H]1C(=O)O

Output: The molecule is an extended-spectrum, semisynthetic aminopenicillin with antibacterial activity. Epicillin binds to and inactivates penicillin-binding proteins (PBPs) located on the inner membrane of the bacterial cell wall. Inactivation of PBPs interferes with the cross-linkage of peptidoglycan chains necessary for bacterial cell wall strength and rigidity. This interrupts bacterial cell wall synthesis and results in the weakening of the bacterial cell wall, eventually causing cell lysis.


Output: The molecule is an adrenergic agonist that appears to interact with beta-1 and some alpha-adrenergic receptors. It has been used as a vasoconstrictor agent.


Input: C[N+](C)(C)CC(=O)O

Output: The molecule is a quaternary ammonium ion in which the substituents on nitrogen are methyl (three) and carboxymethyl. It has a role as a fundamental metabolite. It is a conjugate acid of a glycine betaine.


Input: O=C1NCC=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

Output: The molecule is a member of the class of pyrimidine ribonucleosides that is zebularine in which the double bond between positions 3 and 4 of the pyrimidone ring has been reduced to a single bond. It is a pyrimidone and a member of pyrimidine ribonucleosides. It derives from a zebularine.


Input: CC(C)C[C@H](CN)CC(=O)O

Output: The molecule is a 3-isobutyl derivative of gamma-amino butyric acid (GABA) with anti-convulsant, anti-epileptic, anxiolytic, and analgesic activities. Although the exact mechanism of action is unknown, pregabalin selectively binds to alpha2delta (A2D) subunits of presynaptic voltage-dependent calcium channels (VDCCs) located in the central nervous system (CNS). Binding of pregabalin to VDCC A2D subunits prevents calcium influx and the subsequent calcium-dependent release of various neurotransmitters, including glutamate, norepinephrine, serotonin, dopamine, and substance P, from the presynaptic nerve terminals of hyperexcited neurons; synaptic transmission is inhibited and neuronal excitability is diminished. Pregabalin does not bind directly to GABA-A or GABA-B receptors and does not alter GABA uptake or degradation.


Output: The molecule is a seven-membered branched glucosamine oligosaccharide consisting of beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp having a beta-D-Galp-(1->4)-beta-D-GlcpNAc attached at the 6-position of the central galactosyl residue.


Output: The molecule is a benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine substituted at position 1 by a methyl group and a t position 6 by a chloro group. It has a role as an appetite depressant and an anti-obesity agent. It is an organochlorine compound and a benzazepine.


Output: The molecule is a triterpenoid saponin isolated from Polygala senega var latifolia and has been shown to exhibit hypoglycemic activity. It has a role as a hypoglycemic agent and a plant metabolite. It is a cinnamate ester, a hydroxy monocarboxylic acid, a pentacyclic triterpenoid and a triterpenoid saponin. It is functionally related to a 4-methoxycinnamic acid. It derives from a hydride of an oleanane.


Input: COC1=CC(CC[C@@H](O)CC(=O)CCC2=CC=CC=C2)=CC=C1O

Output: The molecule is a beta-hydroxy ketone that is (5R)-5-hydroxyheptan-3-one substituted by a phenyl group at position 1 and a 4-hydroxy-3-methoxyphenyl moiety at position 7. Isolated from Alpinia officinarum, it exhibits antiviral activity against influenza virus. It has a role as an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and a plant metabolite. It is a beta-hydroxy ketone and a member of guaiacols.


Input: CCCCC(O)CC(=O)O

Output: The molecule is a 3-hydroxy fatty acid that is heptanoic acid in which one of the hydrogens at position 3 is replaced by a hydroxy group. It is a 3-hydroxy fatty acid and a medium-chain fatty acid. It is functionally related to a heptanoic acid.


Input: O=S([O-])([O-])=S;[Na+];[Na+]

Output: The molecule is an inorganic sodium salt composed of sodium and thiosulfate ions in a 2:1 ratio. It has a role as an antidote to cyanide poisoning, a nephroprotective agent and an antifungal drug. It contains a thiosulfate(2-).


Output: The molecule is a butanone that is the 2-methylbutanoyl derivative of phloroglucinol. It has a role as a metabolite. It is a benzenetriol and a butanone. It is functionally related to a phloroglucinol.


Output: The molecule is an organic potassium salt obtained by formal reaction of equimolar amounts of azulam and potassium. A dihydropteroate synthase inhibitor, it is used as a herbicide (mainly for killing bracken). It has a role as an agrochemical, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor and a herbicide. It contains an asulam(1-).


Input: [NH3+]C(CCC(=O)NC(CSSCC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-]

Output: The molecule is dianion of bis-gamma-glutamylcystine arising from deprotonation of all four carboxy groups and protonation of both amino groups; major species at pH 7.3. It is a conjugate base of a bis-gamma-glutamylcystine.


Input: O=C(O)CNCP(=O)(O)O

Output: The molecule is an odorless white powder. Decomposition begins at approximately 419 °F (darkens). pH (1% solution in water) 2.5.


Input: CCCCCCCCCCCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O

Output: The molecule is a (2S)-2-methylacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2S)-2-methyltetradecanoic acid. It is a long-chain fatty acyl-CoA and a (2S)-2-methylacyl-CoA. It is a conjugate acid of a (2S)-2-methyltetradecanoyl-CoA(4-).


Input: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1O

Output: The molecule is the S-(6-hydroxycyclohex-1-ene-1-carbonyl) derivative of coenzyme A. It derives from a coenzyme A. It is a conjugate acid of a 6-hydroxycyclohex-1-ene-1-carbonyl-CoA(4-).


Input: CC(C)CCC[C@@H](C)[C@H]1CC(=O)[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

Output: The molecule is a 3beta-hydroxysteroid consisting of 3beta-hydroxy-5alpha-cholestane having an additional oxo group at the 15-position. It is a 15-oxo steroid and a 3beta-hydroxy steroid.


Input: O=C1C=C(C2=CC=C(O)C(O)=C2)OC2=CC(O[C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=C12

Output: The molecule is a glycosyloxyflavone that is luteolin with a 6-O-beta-D-arabinopyranosyl-beta-D-glucopyranosyl entity attached at position 7 via a glycosidic linkage. It has a role as a metabolite. It is a glycosyloxyflavone, a trihydroxyflavone and a disaccharide derivative. It derives from a luteolin.


Output: The molecule is a phthalate ester that is the diester obtained by the formal condensation of the carboxy groups of phthalic acid with two molecules of butan-1-ol. Although used extensively as a plasticiser, it is a ubiquitous environmental contaminant that poses a risk to humans. It has a role as an environmental contaminant, a teratogenic agent, a plasticiser, a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a phthalate ester and a diester. It derives from a butan-1-ol.


Input: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]

Output: The molecule is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoyl-CoA.


Input: CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3C=CC(=O)NC3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]

Output: The molecule is a UDP-N-acetylmuramoyl-L-alanyl-D-glutamate(4-) in which the muramoyl fragment has alpha-configuration at its anomeric centre; major species at pH 7.3. It is a conjugate base of an UDP-N-acetyl-alpha-muramoyl-L-alanyl-D-glutamic acid.


Input: CC[C@@]1(O)C(=O)OCC2=C1C=C1C3=NC4=CC=CC=C4C=C3CN1C2=O

Output: The molecule is a pyranoindolizinoquinoline that is pyrano[3',4':6,7]indolizino[1,2-b]quinoline which is substituted by oxo groups at positions 3 and 14, and by an ethyl group and a hydroxy group at position 4 (the S enantiomer). It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an antineoplastic agent, a genotoxin and a plant metabolite. It is a pyranoindolizinoquinoline, a tertiary alcohol, a delta-lactone and a quinoline alkaloid.


Input: CNCCOP(=O)(O)O

Output: The molecule is the O-phospho derivative of N-methylethanolamine. It derives from a N-methylethanolamine. It is a conjugate acid of a N-methylethanolaminium phosphate(1-).


Input: CNCC1=CC(O)=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1O

Output: The molecule is a monosaccharide derivative that is 1,4-dihydroxybenzene substituted by a (methylamino)methyl group at position 6 and a beta-D-glucopyranosyloxy residue at position 2. Isolated from Anagallis monelli, it exhibits antimutagenic and antioxidant activities. It has a role as a metabolite, an antimutagen and an antioxidant. It is a member of hydroquinones, a beta-D-glucoside, a monosaccharide derivative and a secondary amino compound.


Input: CCNC1=CC2=C(C=C1C)C(CCC(=O)O)=C1C=C(C)C(=[NH+]CC)C=C1O2;[O-][Cl+3]([O-])([O-])[O-]

Output: The molecule is a monocarboxylic acid, a xanthene dye and an organic perchlorate salt. It has a role as a fluorochrome. It contains an ATTO 520-2(1+).


Input: CC1=C(S(N)(=O)=O)SC(N(C)C(=O)CC2=CC=C(C3=CC=CC=N3)C=C2)=N1

Output: The molecule is a thiazolylamide and helicase-primase enzyme inhibitor that is active against herpes simplex virus types 1 and 2 (HSV-1 and HSV-2). Pritelivir inhibits the helicase-primase complex and prevents helicase or primase catalytic cycling of viral DNA, which interferes with DNA replication and growth. This agent does not require activation by HSV thymidine kinase and has a longer plasma half-life than nucleoside analogues.


Output: The molecule is a monohydroxypyridine and a member of methylpyridines. It derives from a cinchomeronic acid. It is a conjugate acid of a 5-hydroxy-6-methylpyridine-3,4-dicarboxylate and a 5-oxido-6-methylpyridinium-3,4-dicarboxylate.


Input: COC1=CC(C(=O)O)=CC(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C1[O-]

Output: The molecule is a 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoate in which the polyprenyl chain contains 6 prenyl units; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 3-hexaprenyl-4-hydroxy-5-methoxybenzoic acid.


Input: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)CCCCCCCCCCCCCCC)NC(C)=O

Output: The molecule is a 1-O-acyl-N-acylsphingosine in which the N- and O-acyl groups are specified as acetyl and palmitoyl (hexadecanoyl) respectively. It derives from a hexadecanoic acid and a N-acetylsphingosine.


Input: COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O)=CC(O)=C1O

Output: The molecule is an anthocyanidin cation that is flavylium bearing five hydroxy substituents at positions 3, 3', 4', 5 and 7 as well as a methoxy substituent at position 5'. It has a role as a plant metabolite.


Output: The molecule is a N-formylkynurenine, a non-proteinogenic L-alpha-amino acid and a non-proteinogenic amino acid derivative. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is functionally related to a L-kynurenine. It is a tautomer of a N-formyl-L-kynurenine zwitterion.


Output: The molecule is a chloroamino acid comprising a tyrosine core with a chloro- substituent ortho to the phenolic hydroxy group. It has a role as a biomarker and a human metabolite. It is a chloroamino acid, a member of monochlorobenzenes, a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid.


Output: The molecule is an organic cation that consists of 4,4'-bipyridine bearing two N-methyl substituents loctated at the 1- and 1'-positions. It has a role as a herbicide and a geroprotector. It derives from a hydride of a 4,4'-bipyridine.


Input: CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O

Output: The molecule is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of decanoic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is functionally related to a decanoic acid and a coenzyme A. It is a conjugate acid of a decanoyl-CoA(4-).


Input: C=C1C/C(=C/C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@@]1(O)CO)[C@H]23

Output: The molecule is a macrodiolide that is 13,19-didehydrosenecionan bearing two additional hydroxy substituents at positions 12 and 18 as well as two additional oxo groups at positions 11 and 16. It has a role as a genotoxin, a mutagen and a carcinogenic agent. It is a pyrrolizine alkaloid, an organic heterotricyclic compound, an olefinic compound and a macrodiolide. It derives from a senecionan.


Input: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

Output: The molecule is a steroid glucosiduronic acid and a beta-D-glucosiduronic acid. It is functionally related to a deoxycholic acid.


Input: NC(N)=N[C@H]1[C@H](O)[C@@H](O)[C@H](O)C(=O)[C@@H]1O

Output: The molecule is a member of guanidines. It is functionally related to a scyllo-inositol. It is a conjugate base of a 1D-1-guanidiniumyl-1-deoxy-3-dehydro-scyllo-inositol(1+).


Input: O=C1C(O)=C(C2=CC(O)=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)=C2)OC2=CC(O)=CC(O)=C12

Output: The molecule is a myricetin O-glucoside that is myricetin with a alpha-D-glucosyl residue attached at position 4'. It has a role as a metabolite. It is an alpha-D-glucoside, a monosaccharide derivative, a myricetin O-glucoside, a pentahydroxyflavone and a member of flavonols. It derives from an alpha-D-glucose.


Input: NCC(=O)NC1=CC=C(N2N=C(C(F)(F)F)C=C2C2=CC=C3C(=C2)C=CC2=CC=CC=C23)C=C1

Output: The molecule is a member of the class of pyrazoles that is N-[4-(pyrazol-1-yl)phenyl]glycinamide in which the pyrazole ring is substituted at positions 3 and 5 by trifluoromethyl and phenanthrene-2-yl groups respectively. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of pyrazoles, a member of phenanthrenes, an organofluorine compound, a glycine derivative, an aromatic amide and an antibiotic antifungal drug.


Output: The molecule is the 4-hydroxyl analog of dipropyltryptamine (DPT). Dipropyl-4-hydroxytryptamine was first synthesized by Alexander Shulgin. This agent and its properties haven't been fully elucidated.


Input: NC1=NC2=C(NC(=O)N2[C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N1

Output: The molecule is a major spontaneous oxidized derivative of 2'-deoxyguanosine and a biomarker of oxidative DNA damage. 8-hydroxy-2'-deoxyguanosine (8-oxo-dG) is formed through the reaction of guanine with reactive oxygen species. Although normally repaired and removed by the base excision repair mechanism, 8-oxo-dG can potentially mispair with deoxyadenine leading to G-to-T transversion mutations, which cause frequent recombinations and single nucleotide polymorphisms (SNPs) in the human genome. The concentration of 8-oxo-dG within a cell is a measurement of oxidative stress and may thus be used to assess the extent of physiological and environmental damage to DNA.


Output: The molecule is a carbamate ester that consists of 3,4,5-trimethylphenol carrying an O-(N-methylcarbamoyl) group. One of two constituents of trimethacarb. It has a role as an agrochemical and an insecticide. It derives from a 3,4,5-trimethylphenol.


Input: CC(=O)NC1=C(I)C(NC(C)=O)=C(I)C(C(=O)[O-])=C1I

Output: The molecule is the anion obtained by removal of the proton from the carboxylic acid group of amidotrizoic acid. It has a role as a topical anaesthetic. It is a conjugate base of an amidotrizoic acid.


Input: CN(C)C(=O)C1=CC2=CN=C(NC3=CC=C(N4CCNCC4)C=N3)N=C2N1C1CCCC1

Output: The molecule is a unique cyclin-dependent kinase inhibitor that is used in combination with aromatase inhibitors in the treatment of postmenopausal women with metastatic breast cancer. Ribociclib is associated with a moderate rate of serum aminotransferase elevations during therapy, and to clinically apparent liver injury in a proportion of these.


Input: O=P([O-])([O-])OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

Output: The molecule is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 6-phospho-beta-D-glucosyl-(1->4)-D-glucose; major species at pH 7.3. It is a conjugate base of a 6-phospho-beta-D-glucosyl-(1->4)-D-glucose.


Input: CCN1C=C(C(=O)O)C(=O)C2=CC(F)=C(N3CCNCC3)C=C21

Output: The molecule is a first generation fluoroquinolone that is typically used to treated urinary tract infections and prostatitis. Norfloxacin has been linked to rare instances of acute hepatocellular injury.


Input: [Cr]

Output: The molecule is a synthetic radioactive isotope of chromium having a half-life of 27.7 days and decaying by electron capture with emission of gamma rays (0.32 MeV); it is used to label red blood cells for measurement of mass or volume, survival time, and sequestration studies, for the diagnosis of gastrointestinal bleeding, and to label platelets to study their survival. It has a role as a radioactive label.


Input: CC(C)C(=O)OCC(C)C(O)C(C)(C)C

Output: The molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of isobutyric acid with the 1-hydroxy group of 2,4,4-trimethylpentane-1,3-diol. It has a role as a human urinary metabolite and a plant metabolite. It is a carboxylic ester, a volatile organic compound and a secondary alcohol. It derives from an isobutyric acid.


Input: CCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C

Output: The molecule is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 25 carbons and 0 double bonds and is 2-hydroxylated. It is functionally related to a 15-methylhexadecaphytosphingosine.


Input: CCOC(=O)CCC(=O)OCCC(C)C

Output: The molecule is a dieter obtained by the forma condensation of the two carboxy groups of succinic acid with ethanol and 3-methylbutanol respectively. It has a role as a metabolite. It is a diester, a member of dicarboxylic acids and O-substituted derivatives and a succinate ester. It is functionally related to a succinic acid.


Input: COC1=CC(O)=C2C(=O)C3=C(O)C=CC(OC)=C3OC2=C1

Output: The molecule is a member of the class of xanthones that is the 5-O-methyl derivative of bellidifolin. Isolated from Centaurium erythraea and Swertia chirayita, it exhibits hypoglycemic activity. It has a role as a hypoglycemic agent and a metabolite. It is a member of xanthones, an aromatic ether and a member of phenols. It derives from a bellidifolin.


Input: CNC1=CC(OC)=C(C(=O)NC2CCN(CC3=CC=CC=C3)C2C)C=C1Cl

Output: The molecule is a benzamide obtained by formal condensation of the carboxy group of 5-chloro-2-methoxy-4-(methylamino)benzoic acid with the amino group of 1-benzyl-2-methylpyrrolidin-3-amine. It is a N-alkylpyrrolidine, a member of benzamides, a member of monochlorobenzenes, a secondary amino compound, a monomethoxybenzene, a substituted aniline and a secondary carboxamide.


Input: CCCC[C@@](C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC

Output: The molecule is a methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate that has 8R,11R,12R,16R-configuration. It is a pharmacologically inactive diastereoisomeric component of misoprostol. It is an enantiomer of an (11S,16S)-misoprostol.


Input: CN1C=NC2=C(F)C(NC3=CC=C(Br)C=C3F)=C(C(=O)NOCCO)C=C21

Output: The molecule is a potent and selective oral mitogen-activated protein kinase 1/2 (MEK 1/2) inhibitor which is combined with [Encorafenib].  On June 27, 2018, the Food and Drug Administration approved the combination of [Encorafenib] and binimetinib (BRAFTOVI and MEKTOVI, from Array BioPharma Inc.) in combination for patients with unresectable or metastatic melanoma with the BRAF V600E or V600K mutations, as detected by an FDA-approved test.


Output: The molecule is is trimer of casuarictin linked by sanguisorbic acid ester groups between glucopyranose moieties. It contributes to the antioxidant capacity of raspberries.


Output: 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, an oligosaccharide phosphate and a glucosamine oligosaccharide.


Input: C[C@H](N)C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)O

Output: The molecule is a tetrapeptide composed of L-alanine, glycine, L-alanine, and glycine residues joined in sequence by peptide linkages. It derives from a L-alanine and a glycine.


Input: CC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/C=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC

Output: The molecule is a mycinamicin composed of a 16-membered ring macrolactone core, an N,N-dimethylated deoxysugar desosamine and a 2,3-di-O-methylated 6-deoxysugar mycinose.


Output: The molecule is a triterpenoid saponin isolated from Polygala senega var latifolia and has been shown to exhibit hypoglycemic activity. It has a role as a hypoglycemic agent and a plant metabolite. It is a cinnamate ester, a hydroxy monocarboxylic acid, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a 4-methoxycinnamic acid. It derives from a hydride of an oleanane.


Input: OCCOCCO

Output: The molecule appears as a colorless liquid. Denser than water. Contact may slightly irritate skin, eyes and mucous membranes. May be slightly toxic by ingestion. Used to make other chemicals.


Input: CO[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21

Output: The molecule is a adenosine 5'-phosphate that is the 2'-O-methyl derivative of adenosine 5'-monophosphate. It is an adenosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate. It is functionally related to an adenosine 5'-monophosphate.


Input: NC1=NC(NCCNC2=NC=C(N3C=CN=C3)C(C3=CC=C(Cl)C=C3Cl)=N2)=CC=C1[N+](=O)[O-]

Output: The molecule is a member of the class of aminopyrimidines that is pyrimidine substituted by {2-[(6-amino-5-nitropyridin-2-yl)amino]ethyl}amino, 2,4-dichlorophenyl, and 1H-imidazol-1-yl groups at positions 2, 4 and 5, respectively. It is a potent ATP-competitive inhibitor of GSK3alpha and GSK3beta (IC50 values of 0.65 and 0.58 nM, respectively). It has a role as an EC 2.7.11.26 (tau-protein kinase) inhibitor, an apoptosis inducer, an antineoplastic agent, a hypoglycemic agent, a Wnt signalling activator and a tau aggregation inhibitor. It is a secondary amino compound, a dichlorobenzene, a member of imidazoles, a diaminopyridine, an aminopyrimidine and a C-nitro compound.


Input: CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O

Output: The molecule is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose and beta-D-mannopyranose joined in sequence by a (1->2) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a beta-D-mannose and a N-acetyl-beta-D-glucosamine.


Output: The molecule is the furanose form of D-lyxose.


Input: C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C

Output: The molecule is a steroid sulfate oxoanion arising from deprotonation of both sulfo groups of taurolithocholic acid sulfate; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a taurolithocholic acid sulfate.


Input: COC1=CC([C@@H]2C3=CC4=C(C=C3[C@@H](O)[C@H]3COC(=O)[C@H]23)OCO4)=CC(OC)=C1O

Output: The molecule is an organic heterotetracyclic compound that is the 9- epimer of 4'-demethylpodophyllotoxin. It has a role as an antineoplastic agent. It is a furonaphthodioxole, an organic heterotetracyclic compound and a member of phenols.


Input: C=CC(C)(O)CC/C=C(\C)CCC=C(C)C

Output:
The molecule is found in bitter gourd. Nerolidol is a component of many essential oils. The (S)-enantiomer is the commoner and occurs mostly as the (S)-(E)-isomer. Nerolidol is a flavouring agent.

Nerolidol has been shown to exhibit anti-fungal function (A7933).

Nerolidol belongs to the family of Sesquiterpenes. These are terpenes with three consecutive isoprene units.


Input: CC(O)C(NC(=O)CCC(N)C(=O)O)C(=O)O

Output: The molecule is a dipeptide composed of glutamic acid and threonine joined by a peptide linkage. It has a role as a human metabolite. It derives from a glutamic acid and a threonine.


Input: O=C([O-])CCCC1OC1C/C=C\C/C=C\C/C=C\CCCCCO

Output: The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 5,6-epoxy-20-hydroxy-(8Z,11Z,14Z)-eicosatrienoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, an icosanoid anion, a polyunsaturated fatty acid anion and a hydroxy fatty acid anion. It derives from a 5,6-EET(1-). It is a conjugate base of a 5,6-epoxy-20-hydroxy-(8Z,11Z,14Z)-icosatrienoic acid.


Output: The molecule is an anticonvulsant drug used in the treatment of epilepsy. It is used to treat partial seizures (with and without generalization) in adults and partial and generalized seizures associated with Lennox-Gastaut syndrome in children. It has a weak inhibitory effect on GABA receptor binding sites.


Output: The molecule is an iodobenzoate with a single iodo substituent placed at the 2-position. It is an iodobenzoate and a 2-halobenzoate. It is a conjugate base of a 2-iodobenzoic acid.


Input: COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

Output: The molecule is the hydroxypolyether that is tetratriacontaethylene glycol in which one of the hydroxy groups is substituted by methoxy. It derives from a tetratriacontaethylene glycol.


Output: The molecule is a polyprenyl glycosyl diphosphate having eleven prenyl units and with 4-O-[1-D-ribitylphosphono-(2R)-1-glycerylphosphono]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl as the glycosyl component. It is a conjugate acid of a 4-O-[1-D-ribitylphosphonato-(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate(4-).


Input: CC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@H]1O

Output: The molecule is a carbohydrate acid derivative anion obtained by deprotonation of the carboxy groups of hyaluronic acid; major species at pH 7.3. It is a polyanionic polymer and a carbohydrate acid derivative anion. It is a conjugate base of a hyaluronic acid.


Input: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=C(N)CCC(=O)C1

Output: The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-amino-5-oxocyclohex-1-enecarboxylic acid. It is functionally related to a coenzyme A. It is a conjugate acid of a 2-amino-5-oxocyclohex-1-enecarbonyl-CoA(4-).


Input: COC1=CC(NC2=NC=CC(NC3=CN=C4C=CC=CC4=C3)=N2)=CC=C1N1CCOCC1

Output: The molecule is a member of the class of aminopyrimidines that is pyrimidine-2,4-diamine substituted at positions N-2 and N-4 by 3-methoxy-4-(morpholin-4-yl)phenyl and quinolin-3-yl groups respectively. It has a role as an insulin-like growth factor receptor 1 antagonist. It is a member of morpholines, a monomethoxybenzene, an aminoquinoline, an aminopyrimidine, a tertiary amino compound and a secondary amino compound.


Input: [NH3+]C/C=C1\O[C@H]2CC(=O)N2[C@@H]1C(=O)[O-]

Output: The molecule is zwitterionic form of clavaminic acid. It is a tautomer of a clavaminic acid.


Input: CC1=CC=C2N=C3N(C4=CC=CC=C4)CC[C@@]3(O)C(=O)C2=C1

Output: The molecule is the (S)-enantiomer of blebbistatin. It is a blebbistatin and a tertiary alpha-hydroxy ketone.


Output: The molecule is the name of a general use pesticide (GUP) that belongs to the phthalimide class of fungicides. Though it can be applied on its own, Captan is often added as a component of other pesticide mixtures. It is used to control diseases on a number of fruits and vegetables as well as ornamental plants. It also improves the outward appearance of many fruits, making them brighter and healthier-looking. Captan is thought to be a potential carcinogen at prolonged high doses that cause cytotoxicity and regenerative cell hyperplasia. These high doses of captan are many orders of magnitude above those likely to be consumed in the diet, or encountered by individuals in occupational or residential settings. Therefore, captan is not likely to be a human carcinogen nor pose cancer risks of concern.


Input: COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)=C3O2)C=C1

Output: The molecule is a flavone C-glycoside that is acacetin substituted by an alpha-rhamnosyl-(1->2)-beta-glucopyranosyl residue at position 8 via a C-glycosidic linkage. It has been isolated from Fortunella japonica and Fortunella margarita. It has a role as a plant metabolite. It is a flavone C-glycoside, a disaccharide derivative, a dihydroxyflavone and a monomethoxyflavone. It derives from a 5,7-dihydroxy-4'-methoxyflavone.


Output: The molecule is 4H-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position is substituted by chlorine and that at position 7 is substituted by a sulfonamide group. A diuretic, it is used for treatment of oedema and hypertension. It has a role as a diuretic and an antihypertensive agent.


Input: COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2

Output: The molecule is the methyl ester form of bardoxolone, a synthetic triterpenoid compound with potential antineoplastic and anti-inflammatory activities. Bardoxolone blocks the synthesis of inducible nitric oxide synthase (iNOS) and inducible cyclooxygenase (COX-2), two enzymes involved in inflammation and carcinogenesis. This agent also inhibits the interleukin-1 (IL-1)-induced expression of the pro-inflammatory proteins matrix metalloproteinase-1 (MMP-1) and matrix metalloproteinase-13 (MMP-13) and the expression of Bcl-3; Bcl-3 is an IL-1-responsive gene that preferentially contributes to MMP-1 gene expression.


Input: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)COC(C)=O)O[C@@](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@H]2O)(C(=O)O)C[C@@H]1O

Output: The molecule is an amino disaccharide consisting of an N-acetylglucosamine having an N-acetyl-9-O-acetylneuraminic acid attached via an alpha-(2->6)-linkage. It has a role as an epitope.


Input: COC1=C(C2=CC=C(O)C=C2)OC2=CC(O)=CC(O)=C2C1=O

Output: The molecule is a trihydroxyflavone that is apigenin substituted by a methoxy group at position 3. It has a role as a plant metabolite. It is a trihydroxyflavone and a monomethoxyflavone. It is functionally related to an apigenin.


Output: The molecule is the (R)-enantiomer of lipoic acid. A vitamin-like, C8 thia fatty acid with anti-oxidant properties. It has a role as a prosthetic group, a nutraceutical and a cofactor. It is a lipoic acid, a member of dithiolanes, a heterocyclic fatty acid and a thia fatty acid. It derives from an octanoic acid. It is a conjugate acid of a (R)-lipoate. It is an enantiomer of a (S)-lipoic acid.


Input: CC(C)=CCC1=C(O)C=C2OC=C(C3=CC=C(O)C=C3)C(=O)C2=C1O

Output: The molecule is a member of the class of 7-hydroxyisoflavones that is isoflavone substituted by hydroxy groups at positions 5, 7 and 4' and a prenyl group at position 6. It has been isolated from Ficus mucuso. It has a role as a plant metabolite and an antifungal agent. It is functionally related to an isoflavone.


Input: C/C1=C2/N=C(/C=C3\N/C(=C(/C)C4=N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(=O)O)[C@H]5CC(=O)O)[C@@](C)(CC(=O)O)[C@@H]4CCC(=O)O)[C@@](C)(CC(=O)O)[C@@H]3CCC(=O)O)C(C)(C)[C@@H]2CCC(=O)O

Output: The molecule is a precorrin. It is a conjugate acid of a hydrogenobyrinate(6-) and a hydrogenobyrinate(4-).


Input: O=C(N[C@H](CO)[C@H](O)C1=CC=C([N+](=O)[O-])C=C1)C(Cl)Cl

Output: The molecule has a relatively simple structure and was the first broad-spectrum antibiotic to be discovered. It acts by interfering with bacterial protein synthesis and is mainly bacteriostatic. (From Martindale, The Extra Pharmacopoeia, 29th ed, p106)  The FDA has withdrawn all oral drug products containing chloramphenicol, due to the high risk of fatal aplastic anemia associated with this specific route of administration.


Input: CC1=CC=C(NC(=O)C2(C3=CC=C4OC(F)(F)OC4=C3)CC2)N=C1C1=CC=CC(C(=O)O)=C1

Output: The molecule is an aromatic amide obtained by formal condensation of the carboxy group of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid with the aromatic amino group of 3-(6-amino-3-methylpyridin-2-yl)benzoic acid. Used for the treatment of cystic fibrosis. It has a role as a CFTR potentiator and an orphan drug. It is a member of benzoic acids, a member of pyridines, an aromatic amide, a member of cyclopropanes, a member of benzodioxoles and an organofluorine compound.


Input: O=C(NC1=CC=C([N+](=O)[O-])C=C1Cl)C1=CC(Cl)=CC=C1O

Output: The molecule is an orally bioavailable chlorinated salicylanilide, with anthelmintic and potential antineoplastic activity. Upon oral administration, niclosamide specifically induces degradation of the androgen receptor (AR) variant V7 (AR-V7) through the proteasome-mediated pathway. This downregulates the expression of the AR variant, inhibits AR-V7-mediated transcriptional activity, and reduces AR-V7 recruitment to the prostate-specific antigen (PSA) gene promoter. Niclosamide also prevents AR-V7-mediated STAT3 phosphorylation and activation. This inhibits AR/STAT3-mediated signaling and prevents expression of STAT3 target genes. Altogether, this may inhibit growth of AR-V7-overexpressing cancer cells. The AR-V7 variant, which is encoded by contiguous splicing of AR exons 1/2/3/CE3, is upregulated in a variety of cancer cell types, and is associated with both cancer progression and resistance to AR-targeted therapies.


Input: [Rb+]

Output: The molecule is a sterile nonpyrogenic solutions of rubidium Rb 82 chloride. It is indicated for Positron Emission Tomography (PET) imaging of the myocardium under rest or pharmacologic stress conditions to evaluate regional myocardial perfusion in adult patients with suspected or existing coronary artery disease.


Output: The molecule is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a chloroacetyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide and a lipopeptide.


Output: The molecule is a member of the class of monohydroxy-1,4-benzoquinones that is 1,4-benzoquinone which is substituted by a methoxy, hydroxy and methyl group at positions 2,3 and 5, respectively. It is a mycotoxin isolated from Aspergillus fumigatus. It has a role as an Aspergillus metabolite and a mycotoxin. It is functionally related to a 2,3-dihydroxy-5-methyl-1,4-benzoquinone.


Output: The molecule is major microspecies at pH 7.3.


Input: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC

Output: The molecule is a 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl groups are both oleoyl. It has a role as a mouse metabolite. It derives from an oleic acid. It is a conjugate acid of a 1,2-dioleoyl-sn-glycero-3-phospho-L-serine(1-).


Input: CC(O)CCCCCCCCCCCCCCCCCCC(=O)[O-]

Output: The molecule is an (omega-1)-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of 20-hydroxyhenicosanoic acid. The major species at pH 7.3. It is an (omega-1)-hydroxy fatty acid anion, a long-chain fatty acid anion and a straight-chain saturated fatty acid anion. It is functionally related to a henicosanoate. It is a conjugate base of a 20-hydroxyhenicosanoic acid.


Output: The molecule is a N-formylkynurenine, a non-proteinogenic L-alpha-amino acid and a non-proteinogenic amino acid derivative. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a L-kynurenine. It is a tautomer of a N-formyl-L-kynurenine zwitterion.


Input: C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

Output: 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 is functionally related to a glycodeoxycholic acid.


Input: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO

Output: The molecule is an ultra-long-chain primary fatty alcohol that is dotriacontane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has a role as a plant metabolite. It derives from a hydride of a dotriacontane.


Input: CC(=O)C[C@H](C1=CC=CC=C1)C1=C(O)C2=CC=CC=C2OC1=O

Output: The molecule is cleared by different pathways. S-warfarin is 2-5 times more potent than the R-isomer in producing an anticoagulant response.


Input: O=C([O-])C(O)C(O)C(=O)O

Output: The molecule is a tartaric acid anion that is the conjugate base of 2,3-dihydroxybutanedioic acid. It has a role as a plant metabolite and a human xenobiotic metabolite. It is a conjugate base of a 2,3-dihydroxybutanedioic acid. It is a conjugate acid of a 2,3-dihydroxybutanedioate.


Output: The molecule is a tetrasaccharide derivative with a dimeric structure in which two 2-O-[N-acetyl-alpha-D-glucosaminyl-(1->3)-N-acetyl-alpha-D-glucosaminyl]-D-glyceric acid units are linked via a phosphodiester bridge, the reducing-end GlcNAc residue also being connected at O-6 to a 5-aminopentyl linker via a further phosphodiester linkage. It is a tetrasaccharide derivative and a carbohydrate phosphate. It derives from a D-glyceric acid.


Input: CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)[O-]

Output: The molecule is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxyhexacosanoic acid (2-hydroxycerotic acid), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a very long-chain fatty acid anion and a 2-hydroxy fatty acid anion 26:0. It derives from a cerotate. It is a conjugate base of a 2-hydroxyhexacosanoic acid.


Input: COC1=CC(C(OS(=O)(=O)O)C(CO)OC2=CC=C(/C=C/C(=O)O)C=C2OC)=CC=C1O

Output: The molecule is a guaiacyl lignin that is ferulic acid in which the phenolic hydrogen is replaced by a sulfoguaiacylglycerol group. It is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is an alkyl sulfate, a guaiacyl lignin, a methoxycinnamic acid, a primary alcohol and a member of guaiacols. It derives from a ferulic acid and a guaiacylglycerol.


Input: CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O

Output: The molecule is a linear amino trisaccharide consisting of an N-acetyl-beta-D-glucosamine residue linked (1->6) to a beta-D-galactose residue which is itself linked (1->4) to another N-acetyl-beta-D-glucosamine residue at the reducing end. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.


Input: CCN(CC)CCNC(=O)C1=C(C)NC(/C=C2\C(=O)NC3=CC=C(C4=CSC(C5=CC=CC=C5)=N4)C=C23)=C1C

Output: The molecule is under investigation in clinical trial NCT02483247 (A Study of BBI503 in Combination With Selected Anti-Cancer Therapeutics in Adult Patients With Advanced Cancer).


Input: CC1=CNC(C)=C1C(=O)O[C@H](C)C1=CC[C@@]23OCCN(C)C[C@@]12C[C@@H](O)[C@]12OC4(O)CC[C@@]1(C)[C@H](CC=C32)C4

Output: The molecule is batrachotoxins are potent activators of sodium channels identified in extract of frog skins.


Input: C[C@H](O)[C@@H](O)[C@@H](O)[C@H](F)C=O

Output: The molecule is an orally bioavailable fluorinated analog of fucose that is a protein fucosylation inhibitor, with potential antineoplastic and immunomodulating activities. Upon administration, 2-fluorofucose (2-FF) mimics fucose and is converted to guanosine diphosphate (GDP)-2FF, which prevents the formation of the fucosylation substrate GDP-fucose, and the incorporation of fucose into glycoproteins by fucosyltransferase. As fucosylation of glycoproteins plays a key role in many biological processes, such as protein function, receptor binding, cell signaling and cellular adhesion, and is essential for tumor progression, blocking fucosylation decreases tumor cell growth. In addition, blocking fucosylation of monoclonal antibodies generates fucose-deficient antibodies that exert enhanced antibody-dependent cell-mediated cytotoxicity (ADCC).


Input: CC(=O)NCCCC=O

Output: The molecule is a monocarboxylic acid amide and an alpha-CH2-containing aldehyde. It has a role as a human metabolite and a mouse metabolite. It is functionally related to a butanal.


Input: CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCC(C)CC

Output: The molecule is a ceramide obtained by formal condensation of the carboxy group of henicosanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a ceramide and a Cer(d38:1). It derives from a 14-methylhexadecasphingosine and a henicosanoic acid.


Input: CCOC1=CC=C2C=CC=CC2=C1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-]

Output: The molecule is a penicillinate anion. It is a conjugate base of a nafcillin.


Output: The molecule is a solid. This compound belongs to the phenylpropanoic acids. These are compounds whose structure contain a benzene ring conjugated to a propanoic acid. 3-Fluoro-L-tyrosine targets the protein superoxide dismutase [mn], mitochondrial.


Input: CC1=CC=C(S(=O)(=O)/N=C/C2=CC=CC=C2O)C=C1

Output: The molecule is salicylaldehyde imine with a tosyl (toluene-p-sulfonyl) group bonded to the imine N atom.


Input: C[C@H](O)[C@H](C)C(=O)[O-]

Output: The molecule is a 2-methyl-3-hydroxybutyrate that has (2S,3S)-configuration. It is a conjugate base of a (2S,3S)-3-hydroxy-2-methylbutanoic acid.


Input: O=C(N[C@H](CO)[C@H](O)C1=CC=C([N+](=O)[O-])C=C1)C(Cl)Cl

Output: The molecule is an organochlorine compound that is dichloro-substituted acetamide containing a nitrobenzene ring, an amide bond and two alcohol functions. It has a role as an antimicrobial agent, an antibacterial drug, a protein synthesis inhibitor, an Escherichia coli metabolite and a Mycoplasma genitalium metabolite. It is an organochlorine compound, a diol, a C-nitro compound and a carboxamide.


Input: CC(C)(COP(=O)(O)O)[C@@H](O)C(=O)O

Output: The molecule is a carboxyalkyl phosphate that is the 4-phosphate derivative of (R)-pantoic acid. It derives from a (R)-pantoic acid. It is a conjugate acid of a (R)-4-phosphonatopantoate(3-).


Input: CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O

Output: The molecule is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose and beta-D-mannopyranose joined in sequence by a (1->2) glycosidic bond. It is an amino disaccharide and a member of acetamides. It is functionally related to a beta-D-mannose and a N-acetyl-beta-D-glucosamine.


Input: CCCC/C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O

Output: 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 (3E)-octenoic acid. It is a medium-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (3E)-octenoyl-CoA(4-).


Input: O=[Se](O)O

Output: The molecule is a selenium oxoacid. It is a conjugate acid of a hydrogenselenite.


Input: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCC

Output: The molecule is an N-acyl-D-galactosylsphingosine in which the ceramide N-acyl group is specified as 2-hydroxybehenoyl (2-hydroxydocosanoyl). It derives from a 2-hydroxybehenic acid.


Input: NC(N)=NCCS(=O)(=O)O

Output: The molecule is the N-amidino derivative of taurine. It is a member of guanidines and an organosulfonic acid. It derives from a taurine. It is a tautomer of a taurocyamine zwitterion.


Input: NCCN1C(=O)CN=C(C2=CC=CC=C2F)C2=CC(Cl)=CC=C21

Output: The molecule is a primary amino compound resulting from the dealkylation of both ethyl groups of the anti-insomnia drug flurazepam. It is the major metabolite of flurazepam. It has a role as a GABAA receptor agonist, an anticonvulsant, an anxiolytic drug, a sedative and a drug metabolite. It is a 1,4-benzodiazepinone, a member of monofluorobenzenes, an organochlorine compound and a primary amino compound.


Input: O=C(O)CNCP(=O)(O)O

Output: The molecule is a phosphonic acid resulting from the formal oxidative coupling of the methyl group of methylphosphonic acid with the amino group of glycine. It is one of the most commonly used herbicdes worldwide, and the only one to target the enzyme 5-enolpyruvyl-3-shikimate phosphate synthase (EPSPS). It has a role as an agrochemical, an EC 2.5.1.19 (3-phosphoshikimate 1-carboxyvinyltransferase) inhibitor and a herbicide. It is a phosphonic acid and a glycine derivative. It is a conjugate acid of a glyphosate(2-) and a glyphosate(1-).


Input: C[C@H](O)[C@@H](O)[C@@H](O)[C@H](F)C=O

Output: The molecule is under investigation in clinical trial NCT02952989 (A Safety Study of SGN-2FF for Patients With Advanced Solid Tumors).


Output: The molecule is an Anti-epileptic Agent. The physiologic effect of felbamate is by means of Decreased Central Nervous System Disorganized Electrical Activity.


Input: CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH+](C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@H](C)O3)[C@H](C)O2)C2=C(C=C3C(=O)C4=CC=CC(O)=C4C(=O)C3=C2[O-])[C@H]1C(=O)OC

Output: The molecule is a zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of aclacinomycin S. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antimicrobial agent, an antineoplastic agent and a bacterial metabolite. It is a tautomer of an aclacinomycin S.


Input: OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O

Output: The molecule is a glycosylmannose that is beta-D-mannopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-D-mannopyranoside.


Input: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC1=CC(O)=CC(O)=C1

Output: The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3,5-dihydroxyphenylacetic acid. It is a conjugate acid of a 3,5-dihydroxyphenylacetyl-CoA(4-).


Input: NC(CC(=O)C(=O)O)C(O)C(O)COP(=O)(O)O

Output: The molecule is a carbohydrate phosphate and a monosaccharide derivative. It is a conjugate acid of a 4-amino-3,4-dideoxy-D-arabino-heptulosonate 7-phosphate.


Output: The molecule is a pyrrolopyrimidine that is 7-deazaguanine bearing a carboxylic acid substituent at the 7 position. It is a pyrrolopyrimidine and a monocarboxylic acid. It is a conjugate acid of a 7-carboxylato-7-deazaguanine.


Input: CCCCC/C=C\C[C@H](O)[C@H](O)/C=C/C(O)C/C=C\CCCC(=O)O

Output: The molecule is a trioxilin having (5Z,9E,14Z) double bond configuration; and 8-, (11R)- and (12S)-hydroxy substituents. It derives from a (5Z,9E,14Z)-icosa-5,9,14-trienoic acid. It is a conjugate acid of a trioxilin A3(1-).


Output: The molecule is an ammonium ion obtained by protonation of the amino group of (2R)-1-aminopropan-2-ol. It is a conjugate acid of a (2R)-1-aminopropan-2-ol.


Output: The molecule is an aromatic primary alcohol. It is functionally related to a benzyl alcohol.


Input: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]

Output: The molecule is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,7Z,10Z,13Z,16Z)-3-hydroxydocosatetraenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3R,7Z,10Z,13Z,16Z)-3-hydroxydocosatetraenoyl-CoA.


Input: O=C(O)CCC[C@H](O)/C=C\C=C\C=C\C(=O)C/C=C\CCCCCO

Output: The molecule is a member of the class of leukotrienes that is leukotriene B4 in which the hydroxy group at position 12 has been oxidised to the corresponding ketone and one of the methyl hydrogens at position 20 replaced by a hydroxy group. It is a leukotriene, a long-chain fatty acid, a secondary alcohol, a primary alcohol, an oxo fatty acid and a hydroxy polyunsaturated fatty acid. It is functionally related to a leukotriene B4. It is a conjugate acid of a 12-oxo-20-hydroxyleukotriene B4(1-).


Input: CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCCC(=O)[O-]

Output: The molecule is an acyl-CoA oxoanion that is the pentaanion of trans-2-octenedioyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a trans-2-octenedioyl-CoA.


Input: CC1=CC(N2CCN(C3=CC=C(C(=O)NC4=CC=C(F)C=C4)C=C3)CC2)=CC=C1OC[C@@H]1CO[C@@](CN2C=NC=N2)(C2=CC=C(F)C=C2F)C1

Output: The molecule is a synthetic triazole antifungal agent, with activity against a variety of pathogenic fungi that can potentially be used against invasive pulmonary aspergillosis. Upon inhalation by nebulizer, opelconazole is delivered in high concentrations to the lungs and resides in the lung tissues for a long period of time with minimal systemic exposure. Opelconazole selectively binds to and inhibits the CYP450-dependent 14-alpha-sterol demethylase in fungi, thereby preventing the production of ergosterol, which is an essential constituent of the fungal cell membrane. This results in fungal cell lysis and inhibits fungal infection in the lungs.


Input: C[NH+]1CCO[C@@H](C2=CC=CC=C2)C2=CC=CC=C2C1

Output: The molecule is an organic cation resulting from the protonation of the tertiary amino group of (R)-nefopam. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-nefopam. It is an enantiomer of a (S)-nefopam(1+).


Input: CC(C)C1=CC=C2OC3=NC(N)=C(C(=O)O)C=C3C(=O)C2=C1

Output: The molecule is by means of Decreased Histamine Release.


Input: CC(=O)N[C@@H]1[C@@H](O[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](CO)O[C@H]1O

Output: The molecule is an amino disaccharide consisting of a beta-L-fucosyl residue attached to N-acetyl-beta-Dglucosamine by a (1->3)-glycosidic linkage. It has a role as an epitope. It is an amino disaccharide and a glucosamine oligosaccharide.


Input: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC

Output: The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as linoleoyl and oleoyl respectively. It is functionally related to an oleic acid and a linoleic acid. It is a conjugate acid of a 1-linoleoyl-2-oleoyl-sn-glycero-3-phosphate(2-).


Input: CNCCCC1(C2=CC=CC=C2)OC(C)(C)C2=CC=CC=C21

Output: The molecule is a selective norepinephrine reuptake inhibitor (SNRI) that is structurally similar to citalopram and melitracen. It was researched in the 1960s and 1970s but never marketed.


Input: CC

Output: The molecule appears as a colorless odorless gas. It is easily ignited. The vapors are heavier than air. It can asphyxiate by the displacement of air. Under prolonged exposure to fire or intense heat the containers may rupture violently and rocket. Contact with the liquid may cause frostbite.


Input: CC(C)OC1=CC=C(C2=NC(C3=CC=CC4=C3CCC4NCCO)=NO2)C=C1C#N

Output: The molecule is an orally bioavailable sphingosine-1-phosphate (S1P) receptors 1 (S1PR1, S1P1) and 5 (S1PR5, S1P5) modulator, with potential anti-inflammatory and immunomodulating activities. Upon oral administration, ozanimod selectively targets and binds to S1PR1 on lymphocytes and induces S1PR1 internalization and degradation. This results in the sequestration of lymphocytes in lymph nodes. By preventing egress of lymphocytes, ozanimod reduces both the amount of circulating peripheral lymphocytes and the infiltration of lymphocytes into target tissues. This prevents a lymphocyte-mediated immune response and may reduce inflammation. S1PR1, a G-protein coupled receptor, plays a key role in lymphocyte migration from lymphoid tissues. Modulation of S1PR5 by ozanimod may be neuroprotective.


Input: NC1=CN=CC(C2=CN3C=CN=C3C(NC3=CC=C(N4CCN(C5COC5)CC4)C=C3)=N2)=N1

Output: The molecule is under investigation in clinical trial NCT03285711 (Safety and Efficacy of Filgotinib and Lanraplenib in Adults With Lupus Membranous Nephropathy (LMN)).


Input: O=CCCCC(=O)O

Output: The molecule is an oxopentanoic acid with the oxo group in the 5-position. It is an omega-oxo fatty acid, an aldehydic acid and an oxopentanoic acid. It is a conjugate acid of a 5-oxopentanoate.


Output: The molecule appears as a colorless liquid. Less dense than water. Contact may severely irritate skin, eyes and mucous membranes. May be toxic by ingestion, inhalation and skin absorption.


Input: CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](O)CC1=CC=CC=C1

Output: The molecule is an acyl-CoA(4-) that is the tetraanion of (R)-phenyllactoyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. It is a conjugate base of a (R)-phenyllactoyl-CoA.


Input: [Cr]

Output: The molecule is an isotope of chromium that has been used as a radioactive label for decades. It is used as a diagnostic radiopharmaceutical agent in nephrology to determine glomerular filtration rate, and in hematology to determine red blood cell volume or mass, study the red blood cell survival time and evaluate blood loss.


Input: O=C(N[C@H]1CC[C@H]1C1=CC=C(Cl)C=C1Cl)C1=CC=CN=C1C(F)(F)F

Output: The molecule is a N-[2-(2,4-dichlorophenyl)cyclobutyl]-2-(trifluoromethyl)pyridine-3-carboxamide that has 1S,2S-configuration. It is an enantiomer of a (R,R)-cyclobutrifluram.


Input: CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C

Output: The molecule is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 22 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.


Input: CCCCCCCCC(O)CCCCCCCCC(=O)O

Output: The molecule is a hydroxy fatty acid that is octadecanoic acid carrying a hydroxy group at position 10. It has a role as a bacterial xenobiotic metabolite. It is a hydroxy fatty acid and a long-chain fatty acid. It is functionally related to an octadecanoic acid. It is a conjugate acid of a 10-hydroxyoctadecanoate.


Input: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(CO)OC(=O)CCCCCCC/C=C\CCCCCCCC

Output: The molecule is a 1,2-diglyceride where arachidonoyl and oleoyl are the two acyl groups. It is functionally related to an arachidonic acid and an oleic acid.


Input: C[C@H](CO)CCC(=O)[C@@H](C)[C@H]1C(=O)C[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

Output: The molecule is a cholestanoid that is cholest-5-ene substituted by hydroxy groups at positions 3 and 26 and oxo groups at positions 16 and 22 respectively. It has a role as a plant metabolite and a food component. It is a cholestanoid, a 3beta-hydroxy steroid, a 26-hydroxy steroid and a 16-oxo steroid.


Input: CCC(C)C1=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1OC(=O)C=C(C)C

Output: The molecule is an enoate ester obtained by formal condensation of the carboxy group of 3,3-dimethylacrylic acid with the phenolic hydroxy group of dinoseb. It is a C-nitro compound and an enoate ester. It is functionally related to a dinoseb.


Input: CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCC(C)C

Output: The molecule is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 20 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.


Input: CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)CN)OC(=O)C[C@@H](CC(=O)O)C(=O)O

Output: The molecule is an organooxygen compound. It is functionally related to a pentacarboxylic acid.


Input: CCN(CC)C(=O)N1C=NC(S(=O)(=O)C2=C(C)C=C(C)C=C2C)=N1

Output: The molecule is a member of benzenes, a sulfone and a member of triazoles. It has a role as an antimitotic, a herbicide and an agrochemical.


Input: NC1=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1

Output: The molecule is a nucleoside comprising guanine attached to a ribose (ribofuranose) ring via a β-N9-glycosidic bond. Guanosine can be phosphorylated to become GMP (guanosine monophosphate), cGMP (cyclic guanosine monophosphate), GDP (guanosine diphosphate) and GTP (guanosine triphosphate) which are factors in signal transduction pathways.


Input: CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O)OC(=O)CCCCCCC

Output: The molecule is a 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as octanoyl. It is a 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate)(5-).


Input: CC(C)(C)C(=O)[O-]

Output: The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of pivalic acid. It is a conjugate base of a pivalic acid.


Input: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC

Output: The molecule is a cardiolipin in which all four phosphatidyl acyl groups are specified as linoleoyl. It derives from a linoleic acid. It is a conjugate acid of a tetralinoleoyl cardiolipin(2-).


Input: O=C(O)[C@@]1(O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](O)(C(=O)O)C[C@H](O)[C@H]2O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@@H](CO)O[C@]2(C(=O)O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O2)O1

Output: The molecule is an oligosaccharide consisting of deamino-alpha-neuraminyl residues linked (2->8) (degree of polymerisation = 2--7; average degree of polymerisation ~ 3). It is functionally related to a deamino-alpha-neuraminic acid.


Input: CC/C=C\C/C=C\C[C@@H](O)/C=C/C=C\C/C=C\C/C=C\CCC(=O)O

Output: The molecule is a 14-HDoHE in which the stereocentre at position 14 has R-configuration. It is a conjugate acid of a (14R)-HDoHE(1-). It is an enantiomer of a (14S)-HDoHE.


Input: C[C@@H]1OC(C2=CC=CC=C2O)=N[C@H]1[C@H](O)[C@H](O)C(=O)NC(CO)CO

Output: The molecule is a polar oxazoline from the Cyanobacterium Leptolyngbya sp. Also see [Leptazoline A], [Leptazoline B], and [Leptazoline C].


Output: The molecule is a cyclic monoterpene ketone that is bicyclo[3.1.1]heptan-2-one which is substituted at positions 4, 6, and 6 by hydroxymethyl, methyl, and methyl groups (the 1R,4S,5R stereoisomer). It has been found in Japanese Paeoniae Radix, which has been used in various Chinese medicinal preparations as an anodyne, sedative, antispasmodic, and astringent. It has a role as a plant metabolite. It is a carbobicyclic compound, a monoterpenoid, a primary alcohol and a cyclic monoterpene ketone.


Input: NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)O

Output: The molecule is a tripeptide composed of glycine, L-arginine and L-proline joined in sequence by peptide linkages. It is functionally related to a glycine, a L-arginine and a L-proline.


Input: CCCCCCCCCCCCCCCCCCOP(=O)(O)O

Output: The molecule appears as a white waxy solid. Insoluble in water. Vapor or liquid may irritate of severely burn skin or eyes. Inhalation may irritate and seriously burn respiratory tract. Ingestion may irritate and burn mucous membranes of the gastrointestinal tract.


Input: OC[C@H]1OC(OC[C@H]2OC(O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O

Output: The molecule is a glycosylarabinose consisting of D-mannopyranose and D-arabinofuranose joined in sequence by a (1->5) glycosidic bond. It is a glycosylarabinose and a partially-defined glycan. It derives from a D-mannopyranose and a D-arabinofuranose.


Input: COC1=CC2=C(C(OC)=C1OC)C1=C(C=C3OCOC3=C1OC)[C@H](OC(C)=O)[C@H](C)[C@H](C)[C@H]2OC(C)=O

Output: The molecule is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a plant metabolite and a neuroprotective agent. It is an acetate ester, an aromatic ether, a lignan, an organic heterotetracyclic compound and an oxacycle.


Input: C=CC1=C(C)C2=CC3=C([C@@H](O)CCCC(C)CCCC(C)CCCC(C)C)C(C)=C(C=C4N=C(C=C5[N-]C(=CC1=N2)C(C)=C5CCC(=O)O)C(CCC(=O)O)=C4C=O)[N-]3;[Fe+3]

Output: The molecule is a ferriheme consisting of a tetraporphyrin derivative coordinated to a central iron. It is a ferriheme and a heme a. It is a conjugate acid of a ferriheme a3(1-).


Input: N#CCC1CCN(C2=NC(NC3=CC=C(N4CCC(O)CC4)C=C3)=C3C(=O)NN=CC3=N2)CC1

Output: The molecule is under investigation in clinical trial NCT02550678 (A Study of the Efficacy and Safety of ASN-002 in Adult Patients With Low-risk Nodular Basal Cell Carcinoma).


Input: CCCCCCC(C)(C)C1=CC(O)=C2C(=C1)OC(C)(C)[C@H]1CC=C(CO)C[C@H]21

Output: The molecule is a synthetic, terpene-based cannabinoid derivative devoid of cannabinoid receptors 1 and 2 agonist activity and with potential neuroprotective, antiinflammatory and antineoplastic activities. Functioning as an N-Methyl-D-aspartate (NMDA) receptor antagonist, dexanabinol protects neuronal cells against NMDA and glutamate neurotoxicity. This agent also scavenges peroxy radicals and protects neurons from the damages of reactive oxygen species. Furthermore, dexanabinol inhibits the activity of nuclear factor kappa B (NF-kB), thereby preventing the expression of NF-kB target genes, such as tumor necrosis factor alpha, cytokines and inducible nitric oxide synthase. As a result, this agent may restore apoptotic processes in cancerous cells. NF-kB is activated in a variety of cancer cells and plays a key role in the regulation of apoptosis and cellular proliferation.


Input: COC(=O)[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO

Output: The molecule is a methyl prednisolone-16-carboxylate, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a prednisolone-16alpha-carboxylic acid.


Output: The molecule is a branched amino oligosaccharide that is a pentadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked (1->3) and (1->6) two N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear hexasaccharide units. It is an amino oligosaccharide and a glucosamine oligosaccharide.


Input: CC(C)(C)[C@H](O)/C(=C\C1=CC=C(Cl)C=C1Cl)N1C=NC=N1

Output: The molecule is a (1E)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol that is the (S)-enantiomer of diniconazole. It is an enantiomer of a diniconazole-M.


Output: The molecule is a cyclohexyl-containing sulfonylurea compound with antihyperglycemic activity. Glycyclamide, also called tolcyclamide, is less potent than glipizide.


Input: NCC(=O)NC1=CC=C(N2N=C(C(F)(F)F)C=C2C2=CC=C3C(=C2)C=CC2=CC=CC=C23)C=C1

Output: The molecule is an orally bioavailable, small-molecule, celecoxib-derived inhibitor of phosphoinositide-dependent kinase-1 (PDK1) with potential antineoplastic activity. Devoid of any COX inhibiting activity, PDK1 inhibitor AR-12 binds to and inhibits the phosphorylation of 3-phosphoinositide-dependent kinase-1 (PDK-1).; subsequently, the phosphorylation and activation of the serine/threonine protein kinase Akt (protein kinase B or PKB) is inhibited, which may result in inhibition of the PI3K/Akt signaling pathway, inhibition of tumor cell proliferation, and the induction of tumor cell apoptosis.  In addition, this agent appears to induce the activity of protein kinase R-like endoplasmic reticulum kinase (PERK), which plays a key role in the endoplasmic reticulum stress pathway. Activation and dysregulation of the PI3K/Akt signaling pathway is frequently associated with tumorigenesis and dysregulated PI3K/Akt signaling may contribute to tumor resistance to a variety of antineoplastic agents.


Input: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC

Output: The molecule is a 1-acyl-2-octadecanoyl-sn-glycerol-3-phosphate in which the 1-acyl group is also octadecanoyl. It is a 1-acyl-2-octadecanoyl-sn-glycero-3-phosphate and a phosphatidic acid. It is a conjugate acid of a 1,2-dioctadecanoyl-sn-glycerol-3-phosphate(2-).


Input: CC(C)C1=CC=C2OC3=NC(N)=C(C(=O)O)C=C3C(=O)C2=C1

Output: The molecule is a pyridochromene-derived monocarboxylic acid having an amino substituent at the 2-position, an oxo substituent at the 5-position and an isopropyl substituent at the 7-position. It has a role as an anti-allergic agent, an anti-ulcer drug and a non-steroidal anti-inflammatory drug. It is a pyridochromene and a monocarboxylic acid.


Output: The molecule appears as liquid or crystalline solid melting at 14-16 °C. Corrosive. Density 1.246 g / cm3.


Input: CCCCCCCC/C=C\CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]

Output: The molecule is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxo-(11Z)-eicosa-11-enoyl-CoA. It is a conjugate base of an (11Z)-3-oxoicosa-11-enoyl-CoA.


Input: CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]

Output: The molecule is a pentaanionic form of coenzyme A-glutathione mixed disulfide; major species at pH 7.3. It is an organophosphate oxoanion and an organic disulfide. It is a conjugate base of a CoA-glutathione.


Input: C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C

Output: The molecule is an Arg-Arg analog of microcystin-LR. It is hepatotoxic, although found to be up to 10-fold less toxic than microcystin-LR on intraperitoneal injection injection in mice. It is a potent inhibitor of protein phosphatase 2A (PP2A). Microcystins (also known as cyanoginosins) are a class of toxins produced by certain freshwater cyanobacteria. Microcystins are chemically stable over a wide range of temperature and pH, possibly as a result of their cyclic structure. The toxins are also resistant to enzymatic hydrolysis (in guts of animals) by some general proteases, such as pepsin, trypsin, collagenase, and chymotrypsin.


Input: O=C1NC(=S)N(C(=O)C2=CC=C(F)C=C2)/C1=C/C1=CC=CC=C1

Output: The molecule is an organonitrogen compound and an organooxygen compound. It is functionally related to an alpha-amino acid.


Output: The molecule is an organic cation obtained by protonation of the imino group of (R)-2-methylpyrrolidine. It is the major microspecies at pH 7.3 It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a (R)-2-methylpyrrolidine.


Input: CC(C)CC1=CC=C([C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])C=C1

Output: The molecule is an acyl-CoA(4-) resulting from the removal of all four protons from the phosphate and diphosphate groups of (2R)-ibuprofenoyl-CoA; major species at pH 7.3.


Output: The molecule is used for the treatment of obesity. It has been shown to reduce body weight and food intake in animal models of obesity, and it is thought that targeting the 5HT2C receptor may alter body weight by regulating satiety. Lorcaserin is marketed as a salt form called Belviq, which is lorcaserin hydrochloride.  In February 2020, the FDA issued a Drug Safety Communication requesting the manufacturer of Belviq (lorcaserin hydrochloride tablets, 10 mg) and Belviq XR (lorcaserin hydrochloride extended-release tablets, 20 mg) to voluntarily withdraw these products from the U.S. market, and the company has submitted a request to voluntarily withdraw the drug. This decision was based on the results of a clinical trial assessing the risk of heart-related problems that found that patients treated with lorcaserin may have a higher risk of cancer.


Input: C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

Output: The molecule is a bile acid anion resulting from deprotonation of the carboxy group of beta-muricholic acid (i.e. the conjugate base of beta-muricholic acid). It is the major species at pH 7.3. It is a conjugate base of a beta-muricholic acid.


Input: CC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@H](COS(=O)(=O)O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@H]1O

Output: The molecule is an amino disaccharide that consists of N-acetyl-beta-D-glucosamine having a 6-O-sulfo-beta-D-galactosyl residue attached at position 3. It is an amino disaccharide and an oligosaccharide sulfate.


Input: CN1C=NC2=C(F)C(NC3=CC=C(Br)C=C3F)=C(C(=O)NOCCO)C=C21

Output: The molecule is an orally available inhibitor of mitogen-activated protein kinase kinase 1 and 2 (MEK1/2) with potential antineoplastic activity. Binimetinib, noncompetitive with ATP, binds to and inhibits the activity of MEK1/2. Inhibition of MEK1/2 prevents the activation of MEK1/2 dependent effector proteins and transcription factors, which may result in the inhibition of growth factor-mediated cell signaling. This may eventually lead to an inhibition of tumor cell proliferation and an inhibition in production of various inflammatory cytokines including interleukin-1, -6 and tumor necrosis factor. MEK1/2 are dual-specificity threonine/tyrosine kinases that play key roles in the activation of the RAS/RAF/MEK/ERK pathway and are often upregulated in a variety of tumor cell types.


Input: O=C1C=C2OC(C3=CC=C([O-])C(O)=C3)=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C=C2C(O)=C1

Output: The molecule is an organic anion obtained by deprotonation of the 5 and 7 positions of cyanidin 3-O-[beta-D-xylosyl-(1->2)-beta-D-galactoside]. It derives from a cyanidin cation. It is a conjugate base of a cyanidin 3-O-[beta-D-xylosyl-(1->2)-beta-D-galactoside].


Output: The molecule is a member of the class of formamides that is formamide in which one of the amino hydrogens is replaced by a phenyl group. It is a member of formamides and an aromatic amide. It derives from a formamide.


Input: NC(CCS(=O)(=O)O)C(=O)O

Output: The molecule is a non-proteinogenic alpha-amino acid that is homocysteine in which the thiol group has benn oxidised to the corresponding sulfonic acid. It is an amino sulfonic acid, a carboxyalkanesulfonic acid and a non-proteinogenic alpha-amino acid. It derives from a homocysteine.


Input: CC(=O)N[C@@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1C

Output: The molecule is an amino sugar that is 4,6-dideoxy-D-galactose substituted at position 4 by an acetamido group. It is an amino sugar and a dideoxyhexose derivative. It is functionally related to a D-galactopyranose.


Input: CCOC(=O)C1=C(C)NC(=S)N[C@H]1C1=CC=CC(O)=C1

Output: The molecule is an ethyl 4-(3-hydroxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate that has S configuration. It is an enantiomer of a (R)-monastrol.


Output: The molecule is a carbon oxoanion which is the dianion obtained by the deprotonation of the hydroxy group of hydrogensquarate. It is a carbon oxoanion and a member of squarates. It is a conjugate base of a hydrogensquarate.


Input: CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC

Output: The molecule is a triglyceride in which the 1- and 3-acyl groups are palmitoyl while that at position 2 is oleoyl. It is functionally related to an oleic acid and a hexadecanoic acid.


Input: O=C(O)C[As]=[As]CC(=O)O

Output: The molecule is an organoarsenic compound. It has a role as a xenobiotic. It is functionally related to an acetic acid.


Input: CC(C)(O)[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5[C@@H](O)C[C@@]4(C)[C@]3(C)CC[C@@H]12

Output: The molecule is a hopanoid that is hopane substituted by hydroxy groups at positions 6 and 22 (the (6alpha)-stereoisomer). It has been isolated from the fungi Aschersonia and Hypocrella. It has a role as a fungal metabolite. It is a hopanoid, a diol and a pentacyclic triterpenoid.


Output: The molecule is an organic heterobicyclic compound that consists of (5R)-1-azabicyclo[3.2.0]hept-2-ene bearing a 7-keto substituent. The parent of the class of carbapenems.


Input: N[C@@H](CCCCN1C=CC=C2N=C(NCCC[C@H](N)C(=O)O)N=C21)C(=O)O

Output:
The molecule is a uremic toxin.  Uremic toxins can be subdivided into three major groups based upon their chemical and physical characteristics: 1) small, water-soluble, non-protein-bound compounds, such as urea; 2) small, lipid-soluble and/or protein-bound compounds, such as the phenols and 3) larger so-called middle-molecules, such as beta2-microglobulin. Chronic exposure of uremic toxins can lead to a number of conditions including renal damage, chronic kidney disease and cardiovascular disease.
Pentosidine is a carbohydrate-derived advanced glycation end products (AGEs) that is considerably elevated in uremic patients. Derived from ribose, a pentose, pentosidine forms fluorescent cross-links between the arginine and lysine residues in collagen. It is formed in a reaction of the amino acids with the Maillard reaction products of ribose. Although it is present only in trace concentrations among tissue proteins, it is useful for assessing cumulative damage to proteins-advanced glycation endproductsThis compound per se has no biological activities but is highly correlated to the levels of precursors of carbonyl compounds, and for this reason is considered a reliable surrogate marker for AGEs. The modification of proteins in uremia is not limited to AGEs, since advanced lipoxidation end products are also demonstrable in plasma proteins in uremia. The accumulation of these compounds does not seem to be dependent only on the decline of renal function. Carbonyl precursors of AGEs and advanced lipoxidation end products are markedly elevated in uremic patients. Preliminary cross-sectional studies in haemodialysis patients seem to indicate that the AGEs and carbonyl stress may be involved in the pathogenesis of alterations in left ventricular geometry and function in these patients. The plasma pentosidine level in diabetic nephropathy was found to be determined by factors such as renal function control of glucose and the patient's age; of these, renal function was the most critical factor. The pathological role of AGEs in diabetic nephropathy, is in the expanded mesangial area of diffuse diabetic glomerulosclerosis, with nodular lesions, characteristic of diabetic nephropathy. These suggests a potential link of AGEs accumulation, which may be determined by renal function, control of glucose and age, to renal tissue damage in diabetic nephropathy. The rate of accumulation of glycoxidation products is accelerated in diabetes and age-adjusted concentrations of two advanced glycation end-products (AGE) in tissue proteins, N(6)-carboxymethyllysine and pentosidine, correlate with the severity of complication in diabetic patients. (A3291, A3292, A3293).


Input: CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(NC(=O)C4=CC=C(N(CCCl)CCCl)C=C4)=CN3C)=CN2C)C=C1C(=O)NCCC(=N)N

Output: The molecule is a benzoyl mustard derivative of the antiviral agent distamycin A with potential antineoplastic activity. Tallimustine selectively binds to A-T rich regions in the minor groove of DNA and alkylates at the N3 position of adenine in a highly sequence-specific manner. This prevents DNA replication, inhibits cellular proliferation and triggers apoptosis. Moreover, unlike other clinical nitrogen mustards, tallimustine does not carry out guanine-N7 alkylation in the major groove of DNA, which may lead to a high selectivity of action.


Input: O=C(O)CCC/C=C\C[C@@H]1[C@@H](CCC(=O)CCCCC(=O)O)[C@H](O)C[C@@H]1O

Output: The molecule is a member of the class of prostaglandins Falpha that is 15-oxo-prostaglandin F2alpha in which the methyl group has been oxidised to the corresponding carboxylic acid and in which the double bond at positions 13-14 has been reduced to a single bond. It has a role as a metabolite. It is a prostaglandins Falpha, an oxo dicarboxylic acid and a ketone. It derives from a 15-oxoprostaglandin F2alpha.


Input: O=C1C2=C(O)C=C(O)C([C@@H]3C(=O)C4=C(O)C=C(O)C=C4O[C@H]3C3=CC=C(O)C(O)=C3)=C2O[C@H](C2=CC=C(O)C(O)=C2)[C@H]1O

Output: The molecule is a biflavonoid isolated from Garcinia buchananii and has been shown to exhibit antioxidant activity. It has a role as an antioxidant. It is a biflavonoid, a member of dihydroflavonols and a secondary alpha-hydroxy ketone.


Input: O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCC[NH2+]1

Output: The molecule is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Pro-Hyp. Major species at pH 7.3. It has a role as a human metabolite and a biomarker. It is a tautomer of a Pro-Hyp.


Output: The molecule is an organic cation that is the conjugate acid of L-alaninamide, obtained by protonation of the gamma-amino group. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a L-alaninamide.


Input: CCCCCCCCCCCCC/C=C/C=O

Output: The molecule is a hexadecenal containing a double bond at position 2 (the trans-stereoisomer). It is a trans-2,3-unsaturated fatty aldehyde, a n-alk-2-enal and a hexadecenal.


Input: C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O)=CC=C4[C@H]3CC[C@@]21C

Output: The molecule is an Estrogen. The mechanism of action of it is as an Estrogen Receptor Agonist.


Output: The molecule is a novel oxaborole approved by FDA on December 14, 2016 as Eucrisa, a topical treatment of for mild to moderate atopic dermatitis.  This non-steroidal agent is efficacious in improving disease severity, reducing the risk of infection and reducing the signs and symptoms in patients 2 years old and older. It reduces the local inflammation in the skin and prevents further exacerbation of the disease with a good safety profile. Its structure contains a boron atom, which facilitates skin penetration and binding to the bimetal center of the phosphodiesterase 4 enzyme. It is currently under development as topical treatment of psoriasis.


Input: NC1=NC2=C(N=C(COP(=O)([O-])OP(=O)([O-])[O-])CN2)C(=O)N1

Output: The molecule is trianion of (2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphate arising from deprotonation of the three diphosphate OH groups. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl trihydrogen diphosphate. It is a tautomer of a (7,8-dihydropterin-6-yl)methyl diphosphate(3-).


Output: The molecule is the bis(carbamate ester) of 2-phenylpropane-1,3-diol. An anticonvulsant, it is used in the treatment of epilepsy. It has a role as an anticonvulsant and a neuroprotective agent.


Input: CC1(C)[C@H](C(=O)O)[C@@H]1C(Br)C(Br)(Br)Br

Output: The molecule is an organobromine compound. It is functionally related to a cyclopropanecarboxylic acid.


Input: C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O)=CC=C4[C@H]3CC[C@@]21C

Output: The molecule is a 3-hydroxy steroid that is estradiol substituted by a ethynyl group at position 17. It is a xenoestrogen synthesized from estradiol and has been shown to exhibit high estrogenic potency on oral administration. It has a role as a xenoestrogen. It is a 17-hydroxy steroid, a terminal acetylenic compound and a 3-hydroxy steroid. It derives from a 17beta-estradiol and an estradiol.


Output: The molecule is a xanthene. It is a tautomer of a 3H-xanthene and a 9H-xanthene.


Input: CC(=O)OC[C@H]1O[C@@H](N2N=CC(=O)NC2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O

Output: The molecule is a N-glycosyl-1,2,4-triazine that is 6-azauridine acetylated at positions 2', 3' and 5' on the sugar ring. It is a prodrug for 6-azauridine and is used for treatment of psoriasis. It has a role as an antipsoriatic and a prodrug. It is an acetate ester and a N-glycosyl-1,2,4-triazine. It is functionally related to a 6-azauridine.


Input: CCCCCCCCCCCC(O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(=O)NC3=O)[C@H](O)[C@@H]2O)[C@@H]1NC(C)=O

Output: The molecule is a UDP-amino sugar having 3-O-(3-hydroxytetradecanoyl)-N-acetyl-beta-glucosamine as the sugar component. It derives from an UDP-alpha-D-glucosamine. It is a conjugate acid of an UDP-3-O-(3-hydroxytetradecanoyl)-N-acetyl-beta-glucosamine(2-).


Input: O=C([O-])[C@]1(O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)COP(=O)([O-])[O-])O1

Output: The molecule is a carbohydrate acid derivative anion obtained by deprotonation of the phosphate and carboxy groups of 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid 9-phosphate It is a carbohydrate acid derivative anion and an organophosphate oxoanion. It is a conjugate base of a 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid 9-phosphate.


Output: The molecule is the methyl ester of guvacine. It has a role as a muscarinic agonist and a plant metabolite. It is a beta-amino acid ester, a methyl ester, an enoate ester, a tetrahydropyridine, a secondary amino compound, an alpha,beta-unsaturated carboxylic ester and a pyridine alkaloid. It derives from a guvacine.


Input: O=C1C=CN([C@@H]2CCC[C@H]2OCP(=O)(O)O)C(=O)N1

Output: The molecule is a phosphonic acid consisting of 1-cyclopentyluracil having a phosphomethoxy group at position 2 on the cyclopentyl ring with (1R,2R)-trans-stereochemistry. It is functionally related to a uracil and a phosphonic acid.


Input: CC(C)CCCC(C)CCCC(C)CCCC(C)[C@H](O)C(=O)[O-]

Output: The molecule is conjugate base of (2S)-2-hydroxyphytanic acid. It is a (2S)-2-hydroxy monocarboxylic acid anion, an isoprenoid and a long-chain fatty acid anion. It derives from a hexadecanoic acid and a hexadecanoate. It is a conjugate base of a (2S)-2-hydroxyphytanic acid.


Output: The molecule is a triterpenoid saponin isolated from Polygala senega var latifolia and has been shown to exhibit hypoglycemic activity. It has a role as a hypoglycemic agent and a plant metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a cinnamate ester. It derives from a hydride of an oleanane.


Output: The molecule is an ascorbic acid. It is an enantiomer of a L-ascorbic acid.


Input: CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC

Output: The molecule is an inositol phosphodihydroceramide(1-) in which the N-acyl group is specified as hexanoyl; major species at pH 7.3. It is an inositol phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 34:0(1-). It derives from a N-hexadecanoylsphinganine.


Input: CC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@@H](CO)O[C@H]1O

Output: The molecule is a linear amino trisaccharide consisting of alpha-KDN, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3) and (1->3). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.


Output: The molecule is a primary alcohol that is uracil bearing a hydroxymethyl substituent at the 5-position. It has a role as a human metabolite. It is a primary alcohol and a pyrimidone. It is functionally related to a uracil.


Input: CCCCCCC/C=C\CCCCCCCC(=O)[O-]

Output: The molecule is a monounsaturated fatty acid anion that is the conjugate base of (9Z)-heptadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a monounsaturated fatty acid anion. It is a conjugate base of a (9Z)-heptadecenoic acid.


Input: NC1=NC(=O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=C1

Output: The molecule is a pyrimidine nucleoside in which cytosine is attached to ribofuranose via a beta-N(1)-glycosidic bond. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a cytosine.


Output: The molecule is an amino oligosaccharide that is beta-D-Man and two beta-D-GlcNAc residues all linked in sequence (1-4), with the Man being linked (1-3) to it a beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-2)-alpha-D-Man group and (1-6) a beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-2)-[beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-6)]-alpha-D-Man group , while to the beta-D-GlcNAc residue is linked (1-6) an alpha-L-Fuc group. It is an amino oligosaccharide and a glucosamine oligosaccharide.


Output: The molecule is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of hexanol. It derives from a hexan-1-ol.


Output: The molecule is a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide and an agrochemical. It derives from a methylcarbamic acid and a 3,4-xylenol.


Input: C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C;[Na+]

Output: The molecule is a bile acid salt that is the sodium salt of glycochenodeoxycholic acid. It has a role as a human metabolite. It is an organic sodium salt and a bile acid salt. It contains a glycochenodeoxycholate.


Input: C[C@@H](O)CCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)O

Output: The molecule is a dihydroxy monocarboxylic acid that is tricosanoic acid in which the pro-R hydrogens at positions 3 and 22 are replaced by hydroxy groups. It is a very long-chain fatty acid, an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid and a dihydroxy monocarboxylic acid. It is functionally related to a tricosanoic acid.


Output: The molecule is an amino hexasaccharide made up of three units of alpha-D-Galp-(1->4)-alpha-D-NeupAc, joined together by glycosidic linkages between position 2 of the N-acetylneuraminyl residues and position 6 of the galactosyl residues.


Input: CCCCCCCC/C=C\C/C=C\C=C\C(O)CCCC(=O)O

Output: The molecule is a hydroxyeicosatrienoic acid that consists of 6E,8Z,11Z-eicosatrienoic acid bearing a 5-hydroxy substituent. It has a role as a metabolite. It is functionally related to a (5Z,8Z,11Z)-icosatrienoic acid.


Input: CCC(=O)C(O)CC

Output: The molecule is a hexanone that is hexan-3-one substituted by a hydroxy group at position 4. It is a secondary alcohol, a secondary alpha-hydroxy ketone and a hexanone.


Input: CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)[O-]

Output: The molecule is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxyhexacosanoic acid (2-hydroxycerotic acid), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a very long-chain fatty acid anion and a 2-hydroxy fatty acid anion 26:0. It is functionally related to a cerotate. It is a conjugate base of a 2-hydroxyhexacosanoic acid.


Input: O=C(O)[C@@]1(O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](O)(C(=O)O)C[C@H](O)[C@H]2O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@@H](CO)O[C@]2(C(=O)O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O2)O1

Output: The molecule is an oligosaccharide consisting of deamino-alpha-neuraminyl residues linked (2->8) (degree of polymerisation = 2--7; average degree of polymerisation ~ 3). It derives from a deamino-alpha-neuraminic acid.


Input: C[C@H]1[C@@H](C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)OC(=O)N1C(=O)CCC1=CN=CC2=CC=CC=C12

Output: The molecule is a member of the class of oxazolidinones that is oxazolidin-2-one substituted at positions 3, 4 and 5 by 3-(isoquinolin-4-yl)propanoyl, methyl and 3,5-bis(trifluoromethyl)phenyl groups respectively. An inhibitor of teichoic acid biosynthesis. It has a role as a teichoic acid biosynthesis inhibitor. It is a member of (trifluoromethyl)benzenes, a carbamate ester, a dicarboximide, an oxazolidinone and a member of isoquinolines. It derives from an oxazolidin-2-one.


Output: The molecule appears as a colorless to light yellow or brown liquid. Combustible. Toxic by inhalation and by skin absorption. Produces toxic oxides of nitrogen during combustion.


Input: C[C@]12CC[C@H]3C(=CCC4=CC(O)=CC=C43)[C@@H]1CC[C@@H]2O

Output: The molecule is a 3-hydroxy steroid that is obtained by formal dehydrogenation across positions 7 and 8 of 17beta-estradiol. It has a role as a metabolite. It is a 17beta-hydroxy steroid and a 3-hydroxy steroid. It derives from an androstane.


Input: NC(=O)C[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)O

Output: The molecule is a dipeptide formed from two L-asparagine units. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-asparagine.


Output: The molecule is a compound comprising a benzene ring core carrying a carboxylic acid substituent. It has a role as an antimicrobial food preservative, an EC 3.1.1.3 (triacylglycerol lipase) inhibitor, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, a plant metabolite, a human xenobiotic metabolite, an algal metabolite and a drug allergen. It is a conjugate acid of a benzoate.


Input: C=CC(C)(C)[C@@]12C[C@H]3C(=O)N/C(=C\C4=CN=CN4)C(=O)N3[C@@H]1NC1=CC=CC=C12

Output:
The molecule is found in milk and milk products. Roquefortine is a metabolite of Penicillium roquefortii, Penicillium commune, Penicillium cyclopium, Penicillium farinosum and many other Penicillium species Common constituent of blue cheese

Roquefortine belongs to the family of Pyrroloindoles. These are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole.


Input: O=C1C(C2=CC=C(O)C=C2)=COC2=CC(O)=CC(O)=C12

Output: The molecule is 7-Hydroxyisoflavone with additional hydroxy groups at positions 5 and 4'. It is a phytoestrogenic isoflavone with antioxidant properties. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, a phytoestrogen and a plant metabolite. It is a conjugate acid of a genistein(1-).


Input: CC(C)=CCC/C(C)=C/CC/C(C)=C\COP(=O)([O-])OP(=O)([O-])[O-]

Output: The molecule is trianion of 2-cis,6-trans-farnesyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a 2-cis,6-trans-farnesyl diphosphate.