blc-org/A-secret-data-repo huggingface dataset:
Molecule SMILES: CCOC(=O)C1(c2ccccc2)CCC=CC1N(C)C
Description: The molecule is an amino acid ester that is the ethyl ester of cyclohex-3-ene-1-carboxylic acid in which the cyclohexane ring is substituted at positions 1 and 2 by phenyl and dimethylamino groups, respectively. It has four possible diastereoisomers; the opioid analgesic drug tilidine is a racemate comprising the two trans diastereoisomers. It is an amino acid ester, a tertiary amino compound and an ethyl ester. It derives from an ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate.
Molecule SMILES: CC(C)=CCc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1O)CC2=O
Description: The molecule is a tetrahydroxyflavanone having the hydroxy groups at the 2'-, 4'-, 5- and 7-positions and a prenyl group at 8-position. It is a tetrahydroxyflavanone, a member of 4'-hydroxyflavanones and a (2S)-flavan-4-one. It derives from a (S)-naringenin. It is a conjugate acid of a leachianone G(1-).
Molecule SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)[O-]
Description: The molecule is a linolenate that is the conjugate base of gamma-linolenic acid, arising from deprotonation of the carboxylic acid group. It has a role as a human metabolite. It is a conjugate base of a gamma-linolenic acid.
Molecule SMILES: CN1C(=O)[C@]23CC4=CC=C[C@H](O)[C@H]4N2C(=O)[C@@]1(CO)SS3
Description: The molecule is a pyrazinoindole with a disulfide bridge spanning a dioxo-substituted pyrazine ring; mycotoxin produced by several species of fungi. It has a role as a mycotoxin, an immunosuppressive agent, an EC 2.5.1.58 (protein farnesyltransferase) inhibitor, a proteasome inhibitor and an antifungal agent. It is an organic disulfide, a pyrazinoindole, an organic heterotetracyclic compound and a dipeptide.
Molecule SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)[O-]
Description: The molecule is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxytetracosanoic acid (also known as 2-hydroxylignoceric or cerebronic 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 24:0. It derives from a tetracosanoate. It is a conjugate base of a cerebronic acid.
Molecule SMILES: O=C1C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl
Description: The molecule is an organochlorine compound with insecticidal activity. It has a role as a persistent organic pollutant and an insecticide. It is an organochlorine compound and a cyclic ketone.
Molecule SMILES: CCCCCCCCCCC/C=C\CCCCC(=N)O
Description: The molecule is a primary fatty amide resulting from the formal condensation of the carboxy group of petroselinic acid with ammonia. It derives from a petroselinic acid.
Molecule SMILES: C[N+]1(C)[C@@H]2CC(OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12.O.[Br-]
Description: The molecule is a hydrate that is the monohydrate form of tiotropium bromide. Used for maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease. It has a role as a muscarinic antagonist and a bronchodilator agent.
Molecule SMILES: CO[C@@H]1C[C@@H](C)O[C@H]2O[C@@H]3C=C4CC[C@@H]5[C@H](CC[C@]6(C)[C@@H](C7=CC(=O)OC7)[C@@H](OC(C)=O)C[C@]56O)[C@@]4(C)C[C@H]3O[C@]21O
Description: The molecule is a steroid lactone isolated from Elaeodendron tangenala and exhibits antiproliferative activity against A2780 human ovarian cancer cells. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a butenolide, a cyclic ether, an organic heterohexacyclic compound and a steroid lactone.
Molecule SMILES: COc1cc(O)c2c(=O)cc(-c3cc(OC)c(OC)cc3OC)oc2c1
Description: The molecule is a monohydroxyflavone that is flavone with a hydroxy substituent at position 5 and methoxy groups at positions 7, 2', 4' and 5'. Isolated from Calliandra californica, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a monohydroxyflavone and a tetramethoxyflavone.
Molecule SMILES: CSCCC/C(=N/OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Description: The molecule is a thia-alkylglucosinolate resulting from the removal of the proton of the hydrogen sulfate group of glucoiberverin. It derives from a propylglucosinolate. It is a conjugate base of a glucoiberverin.
Molecule SMILES: O=C(O)[C@H](CCCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)N=CO
Description: The molecule is a glyco-amino acid consisting of a D-fructosyl residue attached to the epsilon-amino group of N(alpha)-formyl-L-lysine. It is a glyco-amino acid, a fructosamine and a member of formamides.
Molecule SMILES: CC(C)[C@H](NC(=O)O)C(O)=N[C@H](C)c1nc2ccc(F)cc2s1
Description: The molecule is a carboxamide resulting from the formal condensation of the carboxy group of L-valine with (1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethylamine and replacement of one of the hydrogens attached to the alpha-amino group by a carboxy group. It is the active form of the fungicide benthiavalicarb isopropyl (in which the carbamic acid group has been converted to the corresponding isopropyl ester). It has a role as an antifungal agrochemical. It is an organofluorine compound, a member of benzothiazoles, a carboxamide, a valine derivative, a valinamide fungicide and a benzothiazole fungicide.
Molecule SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OC[C@H](O)CO
Description: The molecule is a member of the class of glycerophosphoglycerols obtained by formal condensation of the carboxy group of oleic acid with one of the secondary hydroxy groups of (R,R)-glycero-1-phospho-1'-glycerol It derives from an oleic acid. It is a conjugate acid of a (R,R)-2-oleoylglycero-1-phospho-1'-glycerol(1-). It is an enantiomer of a (S,S)-2-oleoylglycero-1-phospho-1'-glycerol.
Molecule SMILES: [NH2+]=C(O)O[C@@H]1[C@@H](O)[C@@H](N=C(O)C[C@@H]([NH3+])CCC[NH3+])[C@H](NC2=N[C@@H]3[C@H](O)CN=C(O)[C@H]3N2)O[C@@H]1CO
Description: The molecule is a primary aliphatic ammonium ion which is obtained from streptothricin F by protonation of the guanidino and amino groups. It has a role as an antimicrobial agent. It is a guanidinium ion and a primary aliphatic ammonium ion. It is a conjugate acid of a streptothricin F.
Molecule SMILES: CC(C)C1CC[C@H](C)CCC[C@H](C)CC1
Description: The molecule is the fundamental parent of a class of sesquiterpenes with a structure based upon a cyclodecane ring substituted with an isopropyl and two methyl groups. It is a terpenoid fundamental parent and a sesquiterpene.
Molecule SMILES: O=P(O)(O)CCCl
Description: The molecule is a phosphonic acid compound having a 2-chloroethyl substituent attached to the P-atom. It has a role as a plant growth regulator.
Molecule SMILES: CSCCCCCCC[C@H](NO)C(=O)O
Description: The molecule is an N-hydroxy-L-polyhomomethionine in which there are seven methylene groups between the alpha-carbon and sulfur atoms. It is a N-hydroxy-L-polyhomomethionine and a N-hydroxypentahomomethionine. It is a conjugate acid of a N-hydroxy-L-pentahomomethioninate.
Molecule SMILES: CCCCCCCC/C=C\CCCCCCC/C=C/C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
Description: The molecule is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,11Z)-icosadienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,11Z)-icosadienoyl-CoA.
Molecule SMILES: CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@@H]1O
Description: The molecule is the prostaglandin F that is the 11-epimer of prostaglandin F2alpha. It has a role as a human metabolite. It derives from a prostaglandin F2alpha. It is a conjugate acid of an 11-epi-prostaglandin F2alpha(1-).
Molecule SMILES: CC(C)C[C@H](N=C(O)[C@@H](N)CO)C(O)=N[C@@H](CO)C(=O)O
Description: The molecule is a tripeptide formed from L-serine, L-leucine and L-serine residues joined in sequence by peptide linkages. It derives from a L-serine and a L-leucine.
Molecule SMILES: CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C/C=O
Description: The molecule is an enal that is (+)-abscisic aldehyde in which the double bonds at position 2 and 4 have trans-configuration. It is an enal, an apo carotenoid sesquiterpenoid, a member of cyclohexenones and an enone.
Molecule SMILES: CC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
Description: The molecule is a racemate comprising equimolar amounts of (R)- and (S)-crizotinib. The active (R)-enantiomer acts as a kinase inhibitor and is used for the treatment of patients with locally advanced or metastatic non-small cell lung cancer. It has a role as an antineoplastic agent, a biomarker and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It contains an ent-crizotinib and a crizotinib.
Molecule SMILES: C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@H]12
Description: The molecule is a pentacyclic triterpenoid that is ursane substituted by a carboxy group at position 28 and hydroxy groups at positions 2, 3, 6 and 23 (the 2alpha,3beta,6beta stereoisomer). It has a role as an antioxidant and a plant metabolite. It is a pentacyclic triterpenoid, a tetrol and a monocarboxylic acid. It derives from a hydride of an ursane.
Molecule SMILES: C[n+]1c(C=C2C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN3C=CC(=Cc4sc5ccccc5[n+]4C)c4ccccc43)c3ccccc32)sc2ccccc21.[I-].[I-].[I-].[I-]
Description: The molecule is an organic iodide salt and a cyanine dye. It has a role as a fluorochrome. It contains a ToTo-1(4+).
Molecule SMILES: COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
Description: The molecule is a 5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate in which both stereocentres have S configuration. A calcium-channel blocker and vasodilator, it is used as the hydrochloride in the management of angina pectoris and hypertension. It has a role as a calcium channel blocker, a vasodilator agent and an antihypertensive agent. It is a conjugate base of a diltiazem(1+). It is an enantiomer of an ent-diltiazem.
Molecule SMILES: CC/C=C\C[C@@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O
Description: The molecule is a 15-HEPE that consists of (5Z,8Z,11Z,13E,17Z)-icosapentaenoic acid in which the 15-hydroxy group has R-configuration. It has a role as a mouse metabolite, an anti-inflammatory agent and a human xenobiotic metabolite. It is a conjugate acid of a 15(R)-HEPE(1-). It is an enantiomer of a 15(S)-HEPE.
Molecule SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4N=C(C)O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O
Description: The molecule is a linear amino tetrasaccharide composed of N-acetyl-beta-D-galactosamine, alpha-D-galactose, beta-D-galactose and N-acetyl-beta-D-galactosamine units joined by sequential (1->3)-, (1->4)- and (1->4)-linkages. It has a role as an epitope.
Molecule SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@H]1O[C@H](COC(=O)CCc2ccccc2)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Description: The molecule is a glycophytoceramide having an 6-O-(3-phenylpropanoyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen; a C6"-modified alpha-GalCer derivative. It has a role as an epitope. It derives from an alpha-D-galactose.
Molecule SMILES: OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
Description: The molecule is a glycosyl alditol that is D-mannitol in which the hydroxy group at position 2 has been converted into the corresponding alpha-D-mannopyranoside. It derives from a D-mannitol and an alpha-D-mannose.
Molecule SMILES: O=C([O-])C(=O)CP(=O)([O-])[O-]
Description: The molecule is a triply-charged monocarboxylic acid anion obtained by deprotonation of the carboxy and phospho groups of 3-phosphonopyruvic acid. It derives from a pyruvate and a phosphonate(2-). It is a conjugate base of a 3-phosphonatopyruvate(2-).
Molecule SMILES: O=C(O)CCCC[C@@](O)(CC(=O)O)C(=O)O
Description: The molecule is a chiral tricarboxylic acid in which a central carbon carries hydroxy, carboxy, carboxymethyl and 4-carboxybutyl substituents with R-configuration at the chiral centre. It is a conjugate acid of a (2R)-trihomocitrate(3-).
Molecule SMILES: O=P(O)(O)Oc1ccc2ccccc2c1
Description: The molecule is an aryl phosphate resulting from the formal condensation of phosphoric acid with 1 mol eq. of 2-naphthol. It is a substrate for phosphatase. It has a role as a chromogenic compound. It derives from a 2-naphthol.
Molecule SMILES: N=c1ccn([C@@H]2O[C@H](CO)[C@H]3OP(=O)(O)O[C@H]32)c(O)n1
Description: The molecule is a 2',3'-cyclic pyrimidine nucleotide in which cytidine is the parent nucleoside. It has a role as an Escherichia coli metabolite, a mouse metabolite and a Mycoplasma genitalium metabolite. It is a conjugate acid of a 2',3'-cyclic CMP(1-).
Molecule SMILES: N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O
Description: The molecule is a member of the class of bipyridines that is 2,3'-bipyridin-6'-one substituted at positions 1' and 5' by phenyl and 2-cyanophenyl groups respectively. Used as an adjunctive therapy for the treatment of partial-onset seizures in patients with epilepsy. It has a role as an AMPA receptor antagonist and an anticonvulsant. It is a pyridone, a nitrile and a member of bipyridines. It derives from a benzonitrile.
Molecule SMILES: COc1cccc([C@]2(O)CCCC[C@H]2C[NH+](C)C)c1
Description: The molecule is an organic cation obtained by protonation of the tertiary amino group of (S,S)-tramadol. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S,S)-tramadol. It is an enantiomer of a (R,R)-tramadol(1+).
Molecule SMILES: N=C([O-])C1=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)[C@H](O)CC1
Description: The molecule is a quadruply-charged nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of (R)-NADPHX; major species at pH 7.3. It is a conjugate base of a (R)-NADPHX.
Molecule SMILES: OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
Description: The molecule is a branched mannopentaose consisting of three alpha-D-mannopyranosyl residues joined in sequence by (1->2) linkages, in which the hydroxy group at position 6 of the mannose at the reducing end has been by an alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl group.
Molecule SMILES: N[C@H](C(=O)[O-])C(=O)COP(=O)([O-])O
Description: The molecule is an organophosphate oxoanion that is a dianionic form of (2S)-2-amino-3-oxo-4-(phosphonooxy)butanoic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is an alpha-amino-acid anion and an organophosphate oxoanion. It is a conjugate acid of a (2S)-2-amino-3-oxo-4-(phosphonatooxy)butanoate(3-).
Molecule SMILES: O=C(CCCCCN=C(O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4ccc[nH]4)C=CC2=C3)cc1)ON1C(=O)CCC1=O
Description: The molecule is a BODIPY dye and a pyrrolidinone. It has a role as a fluorochrome. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene.
Molecule SMILES: COc1c2c(cc3occ(-c4ccccc4O)c(=O)c13)OCO2
Description: The molecule is a hydroxyisoflavone that is isoflavone substituted by a hydroxy group at position 2', a methoxy group at position 5 and a methylenedioxy group across positions 6 and 7 respectively. It has a role as a plant metabolite. It is a hydroxyisoflavone and a methoxyisoflavone. It derives from an isoflavone.
Molecule SMILES: CNc1ccc(-c2nc3ccc(O)cc3s2)cc1[18F]
Description: The molecule is a member of the class of benzothiazoles that is 1,3-benzothiazole substituted by 3-((18)F)fluoro-4-(methylamino)phenyl and hydroxy groups at positions 3 and 6 respectively. A positron emission tomography imaging ligand for the detection of amyloid aggregation associated with Alzheimer disease. It has a role as a radioactive imaging agent. It is a (18)F radiopharmaceutical, a member of benzothiazoles, an aromatic amine and a secondary amino compound.
Molecule SMILES: OBBO
Description: The molecule is a boron oxoacid. It has a role as an inorganic acid. It derives from a hydride of a diborane(4).
Molecule SMILES: O=P([O-])([O-])OC1C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C1OP(=O)([O-])[O-]
Description: The molecule is the organophosphate oxoanion formed by loss of 2 protons from each of the phosphate groups of 1D-myo-inositol. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a myo-inositol hexakisphosphate.
Molecule SMILES: CC1(C)C(=O)[C@]2(C)CC[C@H]1C2
Description: The molecule is a fenchone that has (1R,4S)-stereochemistry. It is a constituent of the essential oils obtained from fennel. It has a role as a plant metabolite. It is an enantiomer of a (1S,4R)-fenchone.
Molecule SMILES: COc1cc2c(cc1C(C)C)CC[C@H]1C(C)=C(C(=O)O)CC[C@]21C
Description: The molecule is a tricyclic diterpenoid having formula C21H28O2, originally isolated from the roots of Tripterygium wilfordii. It has a role as a plant metabolite. It is a tricyclic diterpenoid, an aromatic ether and an alpha,beta-unsaturated monocarboxylic acid.
Molecule SMILES: CN[C@H](CC(C)C)C(O)=N[C@H]1C(O)=N[C@@H](CC(=[NH2+])O)C(O)=N[C@H]2C(O)=N[C@H]3C(O)=N[C@H](C(O)=N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)([NH3+])[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
Description: The molecule is an organic cation obtained by deprotonation of the carboxy group and protonation of the three amino functions of chloroeremomycin; major species at pH 7.3. It is a conjugate acid of a chloroeremomycin.
Molecule SMILES: CCCCCCCC/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Description: The molecule is a phosphatidylcholine 36:3 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and (6Z,9Z)-octadecadienoyl respectively. It has a role as a mouse metabolite. It derives from a (6Z,9Z)-octadecadienoic acid and an oleic acid.
Molecule SMILES: CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1
Description: The molecule is a member of the class of benzotriazoles that is 1H-benzotriazole which is substituted by a 2-oxo-2-{(4-propanamidophenyl)[(thiophen-3-yl)methyl]amino}ethyl group at position 1. It is a 3C-like protease inhibitor of SARS-CoV and bat coronavirus HKU4. It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor and an anticoronaviral agent. It is a member of benzotriazoles, a dicarboxylic acid diamide, a secondary carboxamide, a tertiary carboxamide and a member of thiophenes.
Molecule SMILES: O=C(O)C(=O)/C=C/c1sc2ccccc2c1O
Description: The molecule is a 2-oxo monocarboxylic acid that is 2-oxobut-3-enoic acid in which one of the methyl hydrogens is substituted by a 3-hydroxy-1-benzothiophen-2-yl group. It is a 2-oxo monocarboxylic acid and a member of 1-benzothiophenes. It is a conjugate acid of a 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate.
Molecule SMILES: CC12CCC(CC1=O)C2(C)C
Description: The molecule is a cyclic monoterpene ketone that is bornane bearing an oxo substituent at position 2. A naturally occurring monoterpenoid. It has a role as a plant metabolite. It is a bornane monoterpenoid and a cyclic monoterpene ketone.
Molecule SMILES: CCC/C(C)=C/C(O)=N[C@@H](CCC(=N)[O-])C(=O)O
Description: The molecule is an N(2)-acyl-L-glutaminate resulting from the deprotonation of the carboxy group of N(2)-[(2E)-3-methylhex-2-enoyl]-L-glutamine. The major species at pH 7.3. It is a conjugate base of a N(2)-[(2E)-3-methylhex-2-enoyl]-L-glutamine.
Molecule SMILES: Nc1ccc([C@@H](O)[C@@H](CO)N=C(O)C(Cl)Cl)cc1
Description: The molecule is a secondary carboxamide resulting from the formal condensation of the amino group of (1R,2R)-2-amino-1-(4-aminophenyl)propane-1,3-diol with the carboxy group of dichloroacetic acid. It is an intermediate used in the biosynthesis pathway of the antibiotic, chloramphenicol. It has a role as a prodrug. It is a secondary carboxamide, a diol, a substituted aniline and an organochlorine compound.
Molecule SMILES: CC(C)(CO)[C@@H](O)C(O)=NCCC(O)=N[C@@H](CS)C(=O)O
Description: The molecule is a L-cysteine derivative. It has a role as a mouse metabolite. It is a conjugate acid of a N-[(R)-pantothenoyl]-L-cysteinate.
Molecule SMILES: COc1cc(/C=C/C(O)=NCCCCNCCCN=C(O)/C=C/c2cc(OC)c(O)c(OC)c2)cc(OC)c1O
Description: The molecule is a secondary amino compound that is spermidine in which each of the primary amino groups has been mono-acylated by formal condensation with trans-sinapic acid. It has a role as a plant metabolite. It is a secondary amino compound, a polyphenol, an aromatic ether, an enamide and a secondary carboxamide. It derives from a spermidine and a trans-sinapic acid. It is a conjugate base of a N(1),N(8)-bis(sinapoyl)-spermidine(1+).
Molecule SMILES: N#CCNCC#N
Description: The molecule is a secondary amino compound that is ammonia in which two of the hydrogens are substituted by cyanomethyl groups. It is a dinitrile, a secondary amino compound and an aliphatic nitrile. It derives from an acetonitrile.
Molecule SMILES: CCCC1=CC2=C(CO1)C(=O)[C@](C)(OC(=O)c1c(C)cc(O)c(O)c1OC)[C@H](O)C2
Description: The molecule is an azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy group at position 6, a methyl group at position 7, an oxo group at position 8, a propyl group at position 3 and a (3,4-dihydroxy-2-methoxy-6-methylbenzoyl)oxy group at position 7. It has been isolated from Penicillium commune. It has a role as a Penicillium metabolite. It is an aromatic ether, an azaphilone, a benzoate ester, a member of isochromenes and a member of catechols.
Molecule SMILES: CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
Description: The molecule is a chlorobenzophenone that is (4-chlorophenyl)(phenyl)methanone substituted by a [2-methyl-1-oxo-1-(propan-2-yloxy)propan-2-yl]oxy group at position 1 on the phenyl ring. It has a role as an antilipemic drug, an environmental contaminant and a xenobiotic. It is a chlorobenzophenone, a member of monochlorobenzenes, an aromatic ether and an isopropyl ester. It derives from a benzophenone.
Molecule SMILES: COc1cc([O-])cc2c1C(=O)c1c(O)cc(C)cc1C2=O
Description: The molecule is the conjugate base of questin arising from selective deprotonation of the 2-hydroxy group. It is a conjugate base of a questin.
Molecule SMILES: O/C=C\O
Description: The molecule is a diol that is ethene substituted at positions 1 and 2 by hydroxy groups (the Z-geoisomer). It is an enol and a diol. It derives from an ethene. It is a tautomer of a glycolaldehyde.
Molecule SMILES: CC(O)=Nc1ccccc1OS(=O)(=O)O
Description: The molecule is an aromatic amide that is 2-aminophenol in which one of the amino hydrogens has been replaced by an acetyl group and the phenolic hydrogen replaced by a sulfo group. It is an aryl sulfate, a member of acetamides and an aromatic amide. It derives from a 2-aminophenol. It is a conjugate acid of a 2-acetamidophenol sulfate(1-).
Molecule SMILES: O=P(O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)C[C@@H]1O
Description: The molecule is a deoxyinosine phosphate compound having a diphosphate group at the 5'-position. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purine 2'-deoxyribonucleoside 5'-diphosphate and a deoxyinosine phosphate. It derives from an IMP. It is a conjugate acid of a 2'-deoxyinosine 5'-diphosphate(3-).
Molecule SMILES: CCCCC/C=C\C/C=C\C=C\C=C\C[C@H]1O[C@@H]1CCC(=O)O
Description: The molecule is a leukotriene whose structure comprises leukotriene A4 having a (4R,5R)-epoxy group. It is a leukotriene, an epoxy fatty acid and a polyunsaturated fatty acid. It derives from a leukotriene A4.