mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)\C=C\c3ccc(O)c(O)c3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A beta-D-glucoside in which a beta-D-glucopyranosyl residue is attached at position 4' of 2',3,4,4',6'-pentahydroxychalcone via a glycosidic linkage. Its functional parent is 2',3,4,4',6'-pentahydroxychalcone. It is a conjugate acid of 2',3,4,4',6'-pentahydroxychalcone 4'-O-beta-D-glucoside(1-). It is also related to or classified as beta-D-glucoside .
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCN=C(N)N</smiles> is a member of the class of guanidines that is guanidine in which one of the amino groups is substituted by a dodecyl group. It is used (generally as its acetate salt, known as dodine) as a agrochemical fungicide. It has a role as an antibacterial agent and an antifungal agrochemical. It is a member of guanidines and an aliphatic nitrogen antifungal agent. It contains a dodecyl group and a guanidino group. It is a conjugate base of a 1-dodecylguanidine(1+).
The molecule <smiles>C1=CC=C(C=C1)C2=C(C3=CC=C(C=C3)CN4CCC(CC4)N5C6=CC=CC=C6N=C5O)NC7=CC=8C(=CC7=N2)N=CN8.C(C(F)(F)F)(=O)O.O</smiles> is Akt1/2 kinase inhibitor. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC1([C@@H]2CC[C@]1(C(=O)C2)CS(=O)(=O)[O-])C.C1CC2C3C(C[S+]2C1)N(C(=O)N3CC4=CC=CC=C4)CC5=CC=CC=C5</smiles> is the (S)-camphorsulfonate salt of trimethaphan. It has a role as an antihypertensive agent. It contains a trimethaphan and a (S)-camphorsulfonate.
The molecule <smiles>CN(C)CCC1=CNC2=C1C=C(C=C2)CS(=O)(=O)N3CCCC3</smiles> is an indole compound having a 2-(dimethylamino)ethyl group at the 3-position and a (pyrrolidin-1-ylsulfonyl)methyl group at the 5-position. It has a role as a non-steroidal anti-inflammatory drug, a serotonergic agonist and a vasoconstrictor agent. It is a member of indoles, a sulfonamide and a tertiary amine.
The molecule <smiles>CS(=O)CC[C@H](N)C(O)=O</smiles> is L-methionine S-oxide. It has the role of Escherichia coli metabolite. It is also related to or classified as methionine S-oxide .
The molecule <smiles>CC(C)C[C@@H](C(=O)[O-])NC(=O)[C@H](CNC(=O)/C=C/C(=O)N)[NH3+]</smiles> is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of dapdiamide C; major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a dapdiamide C.
The molecule <smiles>CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-oct-2-enoic acid. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a medium-chain fatty acyl-CoA, a trans-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A. It is a conjugate acid of a trans-oct-2-enoyl-CoA(4-).
The molecule <smiles>CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C([O-])=O</smiles> is methotrexate(1-). It is a conjugate acid of methotrexate(2-). It is also related to or classified as dicarboxylic acid monoanion.
The molecule <smiles>[H][C@]12SCC(C[N+]3(C)CCCC3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O</smiles> is the conjugate acid of cefepime. It is a conjugate acid of cefepime. It is also related to or classified as cephalosporin .
The molecule <smiles>O(P(O)(=O)O)C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O[C@H](O)[C@H]2O)CO)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A disaccharide phosphate consisting of a 6-O-phosphono-alpha-D-mannopyranose residue and an alpha-D-mannopyranose residue joined in sequence by a (1->3) glycosidic bond. Its functional parent is alpha-D-mannose. Its functional parent is alpha-D-mannose 6-phosphate. It is also related to or classified as disaccharide phosphate, glycosylmannose derivative.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=N3)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> is N-[(5S,6R,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(c2)-c2ccccn2)c(Cl)c1</smiles> is A benzamide obtained by formal condensation between the carboxy group of 2-chloro-4-(methylsulfonyl)benzoic acid and the anilino group of 4-chloro-3-(pyridin-2-yl)aniline. Used for the treatment metastatic basal cell carcinoma. It has the role of Hedgehog signaling pathway inhibitor. It has the role of antineoplastic agent. It has the role of teratogenic agent. It has the role of SMO receptor antagonist.   It is also related to or classified as sulfone . It is also related to or classified as benzamides, pyridines, monochlorobenzenes.
The molecule <smiles>CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=CC=CC=C4.[Cl-]</smiles> is the chloride salt of tetramethylrosamine. Used as a red-orange fluorescent dye. It has a role as a fluorochrome. It contains a tetramethylrosamine.
The molecule <smiles>CC1=C2[C@@H](C[C@H]1C3=COC=C3)O[C@H]4[C@@]2([C@@H]([C@@]5([C@@H]([C@H]4OC(=O)C)[C@](C=CC5=O)(C)C(=O)OC)C)CC(=O)OC)C</smiles> is a limonoid found in Azadirachta indica. It has a role as a plant metabolite and a pesticide. It is an acetate ester, a limonoid, a member of furans, a cyclic terpene ketone, an enone, a tetracyclic triterpenoid and a methyl ester.
The molecule <smiles>CC[NH+](CC)CCNC(=O)C1=CC(=C(C=C1OC)[NH3+])Cl</smiles> is an ammonium ion that is obtained by protonation of both the tertiary amino group and the anilino nitrogen of metoclopramide. It is a conjugate acid of a metoclopramide(1+).
The molecule <smiles>C[C@@H](C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21</smiles> is an N-acyl-L-amino acid that is the N-indole-3-acetyl derivative of L-alanine. It is an indoleacetic acid amide conjugate and a N-acyl-L-alanine.
The molecule <smiles>OC=1C=C(NC1)C(O)=O</smiles> is Hydroxyminaline.  It is also related to or classified as carboxylic acid . It is also related to or classified as pyrroles.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3CCCC3)C</smiles> is N-[(4R,7R,8R)-5-[cyclopentyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)(C)c1cc(c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)C(C)(C)C</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of 4-oxo-1,4-dihydroquinoline-3-carboxylic acid with the amino group of 5-amino-2,4-di-tert-butylphenol. Used for the treatment of cystic fibrosis. It has the role of CFTR potentiator. It has the role of orphan drug.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as phenols . It is also related to or classified as quinolone, aromatic amide.
The molecule <smiles>CC(=O)[O-].CC(=O)[O-].[Zn+2]</smiles> is an acetate salt in which the cationic component is zinc(2+). It has a role as an astringent. It is a zinc molecular entity and an acetate salt.
The molecule <smiles>NCCO</smiles> is A member of the class of  ethanolamines that is ethane with an amino substituent at C-1 and a hydroxy substituent at C-2, making it both a primary amine and a primary alcohol. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is also related to or classified as primary alcohol .  It is also related to or classified as primary amine . It is also related to or classified as ethanolamines.
The molecule <smiles>C1CS/C(=N/C(=O)N)/N1CC2=CN=C(C=C2)Cl</smiles> is a monochloropyridine that is 2-chloropyridine substituted by a [2-(carbamoylimino)-1,3-thiazolidin-3-yl]methyl group at position 5. It is a metabolite of the insecticide thiacloprid. It has a role as a marine xenobiotic metabolite. It is a member of thiazolidines, a monochloropyridine and a member of ureas.
The molecule <smiles>CC[NH3+].[N+](=O)([O-])[O-]</smiles> is an organoammonium salt resulting from the mixing of equimolar amounts of nitric acid and ethylamine. First prepared in 1914, it was one of the first ionic liquids found that had a melting point below room temperature (m.p. 12℃). It has a role as a protic solvent. It is an organoammonium salt and an ionic liquid. It contains an ethylaminium and a nitrate.
The molecule <smiles>CSCCC/C(=C/C(=O)[O-])/C(=O)[O-]</smiles> is a 2-(omega-methylthio)alkylmaleate(2-) obtained by deprotonation of both carboxy groups of 2-(3-methylthiopropyl)maleic acid; major species at pH 7.3. It is a conjugate base of a 2-(2-methylthiopropyl)maleic acid.
The molecule <smiles>CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\C(F)(F)COc1ccccc1</smiles> is A prostaglandin Falpha that is prostaglandin F2alpha in which the carboxylic acid function has been converted to the corresponding isopropyl ester and the 3-hydroxy-1-octenyl side-chain is substituted by 3,3-difluoro-4-phenoxybut-1-enyl. Used for treatment of elevated intraocular pressure in patients with open-angle glaucoma or ocular hypertension. It has the role of prostaglandin receptor agonist. Its functional parent is prostaglandin F2alpha. It is also related to or classified as isopropyl ester . It is also related to or classified as prostaglandins Falpha . It is also related to or classified as organofluorine compound .
The molecule <smiles>C(C[NH3+])CP(=O)(O)[O-]</smiles> is a zwitterion resulting from the transfer of a proton from the phosphonic acid group to the amino group of (3-aminopropyl)phosphonic acid; the major species at pH 7.3. It derives from a phosphonate(2-). It is a tautomer of a (3-aminopropyl)phosphonic acid.
The molecule <smiles>CCCCCCCCC=O</smiles> is a saturated fatty aldehyde formally arising from reduction of the carboxy group of nonanoic acid. Metabolite observed in cancer metabolism. It has a role as a human metabolite and a plant metabolite. It is a saturated fatty aldehyde, a n-alkanal and a medium-chain fatty aldehyde. It derives from a nonanoic acid.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCCCCCC(=O)[O-]</smiles> is a long-chain unsaturated fatty acid anion that is the conjugate base of (13Z,16Z)-docosadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, a long-chain fatty acid anion and a docosadienoate. It is a conjugate base of a (13Z,16Z)-docosadienoic acid.
The molecule <smiles>O=C(OC)C1=CC(O)=C([C@@]2(OC(CCC2)(C)C)C)C=C1</smiles> is (+)-methyl sydowate. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>COC(=O)C\C(=C/C([O-])=O)C([O-])=O</smiles> is dianion of (2E)-2-(methoxycarbonylmethyl)but-2-enedioic acid arising from deprotonation of both carboxylic acid functions. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]5CO)O[C@@H]4CO)[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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino oligosaccharide that is an undecasaccharide derivative in which two alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide units are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl(1->4)-N-acetyl-D-glucosamine trisaccharide. It is also related to or classified as polysaccharide .
The molecule <smiles>CC(/C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C\C=O</smiles> is A retinal that is 11-cis-retinal substituted at position 3 on the cyclohexenyl ring by a hydroxy group (the R-enantiomer). Its functional parent is 11-cis-retinal. It is also related to or classified as retinals.
The molecule <smiles>C1=C[C@@H]([C@@H](C(=C1)C(=O)O)N)O</smiles> is a 2,3-dihydro-3-hydroxyanthranilic acid in which the stereocentre attached to the amino group has R-configuration, whilst that attached to the hydroxy group has S-configuration. It is an enantiomer of a (2S,3R)-2,3-dihydro-3-hydroxyanthranilic acid. It is a tautomer of a (2R,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion.
The molecule <smiles>CC[C@H](C)C(=O)C(=O)O</smiles> is the (S)-enantiomer of 3-methyl-2-oxovaleric acid. It is a conjugate acid of a (S)-3-methyl-2-oxovalerate. It is an enantiomer of a (R)-3-methyl-2-oxovaleric acid.
The molecule <smiles>COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O</smiles> is a sinapic acid in which the double bond has trans-configuration. It has a role as a MALDI matrix material and a plant metabolite. It is a conjugate acid of a trans-sinapate.
The molecule <smiles>O(CCOCC(O)=O)CC</smiles> is A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by a 2-ethoxyethoxy group. It has the role of human urinary metabolite. It is also related to or classified as monocarboxylic acid, diether.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCCC(=O)O</smiles> is an N-acyl-gamma-aminobutyric acid resulting from the formal condensation of the amino group of gamma-aminobutyric acid with the carboxy group of arachidonic acid. It has a role as a mammalian metabolite. It is a fatty amide and a N-acyl-gamma-aminobutyric acid. It derives from an arachidonic acid. It is a conjugate acid of a N-arachidonoyl-gamma-aminobutyrate.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as icosanoyl. It is a 1-O-acyl-sn-glycero-3-phosphocholine and a lysophosphatidylcholine 20:0. It derives from an icosanoic acid.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3CCCC3)C</smiles> is N-[(4S,7S,8S)-5-[cyclopentyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Cc1cc2ccccc2[nH]1</smiles> is A methylindole that is 1H-indole substituted by a methyl group at position 2. It is also related to or classified as methylindole .
The molecule <smiles>Oc1ccc(cn1)C(=O)CCC([O-])=O</smiles> is A 4-oxo monocarboxylic acid anion that is the conjugate base of 4-(6-hydroxypyridin-3-yl)-4-oxobutyric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 4-oxo monocarboxylic acid anion.
The molecule <smiles>[H][C@]12OC(=O)C(=C)[C@]1([H])[C@H](O)C\C(C)=C\CC\C(C)=C\2</smiles> is A germacranolide with formula C15H20O3, isolated from several Inula species. It exhibits anti-cancer properties. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as homoallylic alcohol . It is also related to or classified as secondary alcohol . It is also related to or classified as gamma-lactone . It is also related to or classified as germacranolide.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC3=CNC=N3)NC(=O)[C@H](CC4=CNC=N4)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC6=CNC=N6)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC7=CC=CC=C7)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)N</smiles> is a beta-amyloid that ia a 42 amino acid polypeptide of sequence Asp Ala Glu Phe Arg His Asp Ser Gly Tyr Glu Val His His Gln Lys Leu Val Phe Phe Ala Glu Asp Val Gly Ser Asn Lys Gly Ala Ile Ile Gly Leu Met Val Gly Gly Val Val Ile Ala.
The molecule <smiles>CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)O)[O-]</smiles> is a phenolate anion obtained by deprotonation of the 5-hydroxy group of rubrofusarin. It is the major microspecies at pH 7.3. It is a conjugate base of a rubrofusarin.
The molecule <smiles>C[C@H](CC#N)O</smiles> is a 3-hydroxybutanenitrile that has R configuration. A metabolite isolated from Aspergillus sp. KJ-9, it is active against a wide variety of phytopathogenic fungi. It has a role as an antifungal agent and a fungal metabolite.
The molecule <smiles>CCCCCC(C(C/C=C\\CCCCCCCC(=O)[O-])O)O</smiles> is a monounsaturated fatty acid anion that is the conjugate base of 12,13-DiHOME, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a hydroxy monounsaturated fatty acid anion. It is a conjugate base of a 12,13-DiHOME.
The molecule <smiles>CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O</smiles> is A pyrimidone that is uracil which is substituted at positions 1, 5 and 6 by ethoxymethyl, isopropyl, and benzyl groups, respectively. A non-nucleoside inhibitor of HIV-1 reverse transcriptase, emivirine was an unsuccessful experimental agent for the treatment of HIV. It has the role of antiviral drug. It has the role of HIV-1 reverse transcriptase inhibitor. Its functional parent is uracil. It is also related to or classified as pyrimidone.
The molecule <smiles>O=C1C(=C[C@@H](O)[C@H]([C@@H]1OC(=O)C=2OC=CC2)O)CO</smiles> is Epoxydine B. Its functional parent is 2-furoic acid. It is also related to or classified as carboxylic ester .
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3CC3</smiles> is N-[(5R,6R,9R)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Cc1ccccc1N</smiles> is an aminotoluene in which the amino substituent is ortho to the methyl group. It has the role of carcinogenic agent. It is also related to or classified as aminotoluene.
The molecule <smiles>C1=CC=C2C(=C1)N=C(S2)C3=C(C=CC(=C3)F)O</smiles> is a member of the class of benzothiazoles that is 1,3-benzothiazole in which the hydrogen at position 2 has been replaced by a 5-fluoro-2-hydroxyphenyl group. It is a member of monofluorobenzenes, a member of benzothiazoles and a fluorophenol.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/C[C@]12C3=C(C=C(C=C3)O)O[C@]1(C(=O)C4=C(C=C(C=C4O2)O)O)O)/C)/C)C</smiles> is an organic heterotetracyclic compound that is 5a,10a-dihydro-11H-[1]benzofuro[3,2-b]chromen-11-one substituted by hydroxy groups at positions 1, 3, 8 and 10a and a triprenyl group at position 5a. It has been isolated from Morus nigra. It has a role as a plant metabolite. It is an extended flavonoid, a polyphenol and an organic heterotetracyclic compound.
The molecule <smiles>OC1=C(C(C)(C)C)C=CC=C1C(C)(C)C</smiles> is A member of the class of phenols carrying two tert-butyl substituents at positions 2 and 6. It has the role of antioxidant. It is also related to or classified as phenols . It is also related to or classified as alkylbenzene .
The molecule <smiles>CS(=O)O</smiles> is an organosulfinic acid that is methane in which one of the hydrogens has been replaced by a sulfino group. It is a conjugate acid of a methanesulfinate.
The molecule <smiles>CCC(=O)/C=C/C=C/C(=C/C=C/C=C/C1=CC=CC=C1)/C</smiles> is an enone that is (4E,6E,8E,10E,12E)-8-methyl-13-phenyltrideca-4,6,8,10,12-pentaene in which the two methylene hydrogens at position 3 have been replaced by an oxo group. Originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite, a lipoxygenase inhibitor and a platelet aggregation inhibitor.
The molecule <smiles>C/C(=C\\C=C\\C(=C\\C=C\\C(=C\\C=C\\C=C(\\C=C\\C=C(\\C=C\\C=C(\\C=C\\CC(OC)(C)C)/C)/C)/C)\\C)\\C)/C=C/CC(OC)(C)C</smiles> is a carotenoid ether that is (3E,3'E)-1,1'-dihydroxy-3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-psi,psi-carotene in which both hydroxyl hydrogens are replaced by methyl groups. It has a role as a bacterial metabolite.
The molecule <smiles>Cc1ccc(cc1N)[N+]([O-])=O</smiles> is A C-nitro compound in which the nitro compound is meta to the amino group and para to the methyl group of o-toluidine. Its functional parent is o-toluidine. It is also related to or classified as C-nitro compound.
The molecule <smiles>OB(O)C=1C(C2=CC=3C(C=C2)=CC=CC3)=CC=CC1</smiles> is [2-(2-Naphthyl)phenyl]boronic acid. It is also related to or classified as benzenes, naphthalenes, ring assembly.
The molecule <smiles>S(O)(=O)(=O)C1=CC(S(O)(=O)=O)=CC(O)=C1O</smiles> is Chymopapain. It is also related to or classified as organosulfur compound, sulfonic acid derivative.
The molecule <smiles>C[C@@H]1[C@H]([C@H](C2=C([C@]1(C)CCC(C)(C=C)O)CCCC2(C)C)OC(=O)C)OC(=O)C</smiles> is a labdane diterpenoid that is isolated from the fruits of Vitex trifolia L and Vitex negundo. It has a role as a plant metabolite, an antineoplastic agent and an apoptosis inducer. It is a labdane diterpenoid, an acetate ester, a tertiary alcohol, a carbobicyclic compound and an olefinic compound.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])/C)/C)C</smiles> is the organophosphate oxoanion that is the tetra-anion arising from deprotonation of all four free triphosphate OH groups of farnesyl triphosphate. It is a conjugate base of a farnesyl triphosphate(3-).
The molecule <smiles>C[C@H]1CC(=O)O[C@H]1[C@]2(CC(=O)C3=C(O2)C=CC(=C3O)C4=C(C5=C(C=C4C)O[C@](CC5=O)(C)[C@H]6[C@@H](CC(=O)O6)O)O)C</smiles> is a chromanone isolated from the marine derived fungus Monodictys putredinis and exhibits inhibitory activity against P450. It has a role as a metabolite, an antineoplastic agent and a P450 inhibitor. It is a gamma-lactone, a secondary alcohol and a chromanone.
The molecule <smiles>CCCCCC/C=C\\CCCCCCCCCCCCC#C[C@H](C(=O)O)OS(=O)(=O)[O-].[Na+]</smiles> is an organic sodium salt which is the monosodium salt of callysponginol sulfonic acid A. It is isolated from the marine sponge Callyspongia truncata as a membrane type 1 matrix metalloproteinase (MT1-MMP) inhibitor. It has a role as a metabolite and a matrix metalloproteinase inhibitor. It contains a callysponginol sulfate A(1-).
The molecule <smiles>C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)C[C@@H]1O</smiles> is A tetrasaccharide comprising paratose, D-mannose, L-rhamnose and D-galactose residues linked alpha(1->3), alpha(1->4) and alpha(1->3) respectively. It is also related to or classified as tetrasaccharide .
The molecule <smiles>C/C/1=C\\CC[C@@](/C=C/[C@H](CCC2=C[C@@H](C1)OC2=O)C(C)C)(C)OC</smiles> is a cembrane diterpenoid that is cembra-2E,7E,11Z-trien-20,10-olide substituted by a methoxy group at position 4. It has been isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, an ether and a macrocycle.