mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CNCC1=CC=C(O1)CSCCNC(=C[N+](=O)[O-])NC</smiles> is a member of the class of furans that is a metabolite of ranitidine in rats and humans. It has a role as a drug metabolite, a rat metabolite and a human urinary metabolite. It is a C-nitro compound, a secondary amino compound, a member of furans and an organic sulfide.
The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)[C@]([C@]36CCC(=O)O6)(C)O)CCC(=O)O.[Fe]</smiles> is a metallochlorin that is ferroheme b which is hydroxylated at positions 5 and 6, and in which the resulting 6-hydroxy group undergoes formal condensation with the carboxy group of the 6-carboxyethyl group to afford the corresponding spirolactone in which the oxygen atoms at positions 5 and 6 are trans to each other. It is a gamma-lactone, an azaspiro compound, a ferroheme, a metallochlorin, a monocarboxylic acid, an oxaspiro compound and a tertiary alcohol. It is a conjugate acid of a trans-heme d hydroxychlorin gamma-spirolactone(1-).
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2)C4=CC=C(OC)C=C4)CO</smiles> is Mumenin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC(C(=O)O)NC(=O)C1=CC=CC=C1</smiles> is an N-acylamino acid that is the N-benzoyl derivative of alanine. It has a role as a metabolite. It is an alanine derivative and a N-acyl-amino acid.
The molecule <smiles>N1=C(N=C(N=C1C(C)F)N)NC2C(CC3=C2C=C(C=C3)C)C</smiles> is A member of the class of indanes that is 2,5-dimethylindane in which the hydrogen at position 3 has been replaced by one of the primary amino groups of 6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine. It is also related to or classified as organofluorine compound . It is also related to or classified as diamino-1,3,5-triazine, indanes, secondary amino compound.
The molecule <smiles>C(CCCCCCCO)CCCCCCC(=O)O</smiles> is an omega-hydroxy-long-chain fatty acid that is pentadecanoic acid in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It is a straight-chain saturated fatty acid and an omega-hydroxy-long-chain fatty acid. It derives from a pentadecanoic acid. It is a conjugate acid of a 15-hydroxypentadecanoate.
The molecule <smiles>COc1cc(C[C@H](C)[C@H](C)Cc2cc(O)c(O)c(OC)c2)ccc1O</smiles> is A  lignan that is 2,3-dimethylbutane substituted by a 4-hydroxy-3-methoxyphenyl group a position 4 and a 3,4-dihydroxy-5-methoxyphenyl group at position 1. It has been isolated from the bark of Machilus robusta. It has the role of plant metabolite. It is also related to or classified as guaiacols . It is also related to or classified as lignan . It is also related to or classified as catechols .
The molecule <smiles>[H][C@]12[C@H](C)Nc3nc(N)[nH]c(=O)c3N1CN([C@@H]2C)c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1</smiles> is 5,10-methylenetetrahydromethanopterin. It is a conjugate acid of 5,10-methylenetetrahydromethanopterin(3-). It is also related to or classified as tetrahydromethanopterin.
The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)(O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O)O)O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)[C@@H](CO)O)(C(=O)O)OC[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)OC[C@@H]8[C@H]([C@@H]([C@H]([C@H](O8)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)[C@@H](CO)O)O)O</smiles> is an amino octasaccharide made up from one alpha-D-glucose residue, three L-alpha-D-Hep residues (one of which is monophosphorylated), two alpha-Kdo residues and two monophosphorylated alpha-D-glucosamine residues (one of which is at the reducing end). It is an amino octasaccharide, a glucosamine oligosaccharide and an oligosaccharide phosphate.
The molecule <smiles>CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=CC(=O)NC2=O)O</smiles> is an organic triphosphate formed by condensation between the gamma-phospho group of 2'-deoxyuridine 5'-triphosphate and ethanol. It derives from a dUTP and an ethanol.
The molecule <smiles>CN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)F</smiles> is a quinolone that is pefloxacin in which the ethyl group at position 1 of the quinolone has been replaced by a p-fluorophenyl group. A broad-spectrum antibiotic effective against both Gram-positive and Gram-negative bacteria, it is used (usually as the monohydrochloride salt) for the treatment of bacterial infections in dogs. It has a role as an antibacterial drug and a Mycoplasma genitalium metabolite. It is a quinolone, a N-alkylpiperazine, a N-arylpiperazine, a quinolone antibiotic, a fluoroquinolone antibiotic, a member of monofluorobenzenes and a monocarboxylic acid.
The molecule <smiles>[H][C@]12CNc3nc(N)[nH]c(=O)c3[N+]1=CN(C2)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is the 5,10-methenyl derivative of tetrahydrofolic acid arising from enzymatic cyclisation of 5-formyltetrahydrofolic acid. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. Its functional parent is (6R)-5,10-methylenetetrahydrofolic acid. It is a conjugate acid of (6R)-5,10-methenyltetrahydrofolate. It is also related to or classified as methylenetetrahydrofolic acid.
The molecule <smiles>CC(=CCC(CC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O)C(=C)C)C</smiles> is a tetrahydroxyflavone that is kaempferol substituted by a lavandulyl group at position 8. Isolated from Sophora flavescens, it exhibits antioxidant activity. It has a role as a metabolite, a radical scavenger and an EC 1.1.1.21 (aldehyde reductase) inhibitor. It is a member of flavonols and a tetrahydroxyflavone. It derives from a kaempferol.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCC(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (7R)-7-hydroxyoctanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#14 and a (7R)-7-hydroxyoctanoic acid.
The molecule <smiles>COc1cc2C[C@H](C)[C@H](C)[C@@H](c3cc(OC)c(O)c(OC)c3)c2cc1O</smiles> is A  lignan that is 1,2,3,4-tetrahydronaphthalene substituted by methyl groups at positions 6 and 7, a hydroxy group at position 2, a methoxy group at position 3 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 8. It has been isolated from the bark of Machilus robusta. It has the role of plant metabolite. It is also related to or classified as lignan . It is also related to or classified as phenols . It is also related to or classified as dimethoxybenzene.
The molecule <smiles>CC(C1=CC=C(S1)C(=O)C2=CC=CC=C2)C(=O)O</smiles> is an aromatic ketone that is thiophene substituted at C-2 by benzoyl and at C-4 by a 1-carboxyethyl group. It has a role as a non-steroidal anti-inflammatory drug and a drug allergen. It is a member of thiophenes, a monocarboxylic acid and an aromatic ketone.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O</smiles> is an amino disaccharide consisting of beta-D-Galp joined by a (1->4) glycosidic bond to 2-acetamido-2-deoxy-alpha-D-glucopranose. It is a member of acetamides and an amino disaccharide.
The molecule <smiles>N1=C(N=C(N=C1[C@@H](C)F)N)N[C@@]2([C@H](CC3=C2C=C(C=C3)C)C)[H]</smiles> is an N-(2,6-dimethylindan-1-yl)-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine in which the indane moiety has 1R,2S configuration and the fluoroethyl substituent has R configuration. A cellulose biosynthesis inhibitor, it is the major active component of the herbicide indaziflam. It has the role of herbicide. It has the role of cellulose synthesis inhibitor. It is also related to or classified as N-(2,6-dimethylindan-1-yl)-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine .
The molecule <smiles>[H][C@@]12CCC(=C)C=C1[C@@H](CC[C@H]2C)C(C)C</smiles> is an octahydronaphthalene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene substituted by isopropyl, methyl, and methylidene groups at positions 1, 4 and 7, respectively (the (1S,4R,4aS)-stereoisomer). It has the role of volatile oil component. It has the role of plant metabolite.  It is also related to or classified as sesquiterpene . It is also related to or classified as octahydronaphthalenes.
The molecule <smiles>C1=C(OC(=C1)[N+](=O)[O-])C(=O)NCCCCC(C(=O)CCOCCOCCOCCOCCOCCC(=O)N)N</smiles> is a furan having a nitro group at position 5 and a carboxamido group in turn bearing a long-chain multifunctional N-alkyl group at position 2. It is a C-nitro compound, a member of furans, a polyether and a monocarboxylic acid amide.
The molecule <smiles>COC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)OS(=O)(=O)[O-])O)O</smiles> is the carbohydrate acid derivative anion formed from beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-OMe by loss of two protons, one from each of its sulfo and carboxy groups. It is a carbohydrate acid derivative anion and an organosulfate oxoanion. It is a conjugate base of a beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-OMe.
The molecule <smiles>COc1cc2C[C@H](C)[C@H](C)[C@@H](c3ccc(O)c(O)c3)c2cc1O</smiles> is A lignan that is 1,2,3,4-tetrahydronaphthalene substituted by methyl groups at positions 2 and 3, a hydroxy group at position 7, a methoxy group at position 6  and a 3,4-dihydroxyphenyl group at position 1. It has been isolated from the bark of Machilus robusta. It has the role of plant metabolite. It is also related to or classified as guaiacols . It is also related to or classified as lignan . It is also related to or classified as catechols .
The molecule <smiles>Oc1ccc2nc(O)ccc2c1</smiles> is A dihydroxyquinoline that is quinoline in which the hydrogens at positions 2 and 6 are replaced by hydroxy groups. It is also related to or classified as dihydroxyquinoline.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)N[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O)O</smiles> is a ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a N-(2-hydroxyhexacosanoyl)sphinganine. It is a conjugate acid of an Ins-1-P-Cer(d18:0/2-OH-26:0)(1-).
The molecule <smiles>C12=C(N=CC(=N1)C)C=C(C=C2)C(=O)O</smiles> is A quinoxaline derivative in which the quinoxaline (1,4-naphthyridine) skeleton is substituted with a carboxy function at C-6 and a methyl group at C-2. It is also related to or classified as monocarboxylic acid, aromatic carboxylic acid, quinoxaline derivative.
The molecule <smiles>CCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as myristoyl (tetradecanoyl) while the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl). It derives from an oleic acid and a tetradecanoic acid. It is a conjugate acid of a N-myristoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-).
The molecule <smiles>C1=CC2=C(C=CC(=C2N=O)[O-])C=C1S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfo and hydroxyimino groups of 5-(hydroxyimino)-6-oxo-5,6-dihydronaphthalene-2-sulfonic acid. It is a conjugate base of a 5-(hydroxyimino)-6-oxo-5,6-dihydronaphthalene-2-sulfonic acid.
The molecule <smiles>Nc1nc2NCC3CN(CN3c2c(=O)[nH]1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is 5,10-methylenetetrahydrofolic acid. It is a conjugate acid of 5,10-methylenetetrahydrofolate(2-). It is also related to or classified as benzamides, methylenetetrahydrofolic acid.
The molecule <smiles>COc1cc2C[C@H](C)[C@H](C)[C@@H](c3cc(O)c(O)c(OC)c3)c2cc1O</smiles> is A  lignan that is 1,2,3,4-tetrahydronaphthalene substituted by methyl groups at positions 2 and 3, a methoxy group at position 6, a hydroxy group at position 7 and a 3,4-dihydroxy-5-methoxyphenyl group at position 1. It has been isolated from the bark of Machilus robusta. It has the role of plant metabolite. It is also related to or classified as guaiacols . It is also related to or classified as lignan . It is also related to or classified as catechols . It is also related to or classified as tetralins.
The molecule <smiles>C[C@@H]([NH2+]CCS([O-])(=O)=O)C([O-])=O</smiles> is conjugate base of tauropine in which the carboxy and sulfo groups are anionic and the amino group is protonated; major species at pH 7.3. It is also related to or classified as organosulfonate oxoanion . It is also related to or classified as L-alpha-amino acid anion .
The molecule <smiles>B1(C2=C(CO1)C=C(C=C2)OC3=CC=C(C=C3)C#N)O</smiles> is a member of the class of benzoxaboroles that is 5-hydroxy-1,3-dihydro-2,1-benzoxaborole in which the phenolic hydrogen has been replaced by a 4-cyanophenyl group. A phosphodiesterase 4 inhibitor that is used for treatment of mild to moderate atopic dermatitis in children and adults. It has a role as a phosphodiesterase IV inhibitor, an antipsoriatic and a non-steroidal anti-inflammatory drug. It is a benzoxaborole, an aromatic ether and a nitrile.
The molecule <smiles>CC1=CC2=C(C(=C1OCC=C(C)C)CO)C(=O)C3=C(C=CC(=C3O2)CC=C(C)C)O</smiles> is a xanthone that is xanthen-9-one bearing hydroxymethyl, 3,3-dimethylallyloxy, methyl, 3,3-dimethylallyl and hydroxy groups at positions 1, 2, 3, 5 and 8 respectively. A secondary metabolite produced by Aspergillus nidulans. It has a role as a metabolite. It is a member of xanthones, an aromatic ether and a member of phenols.
The molecule <smiles>C[C@H](CCC[C@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4)C)C</smiles> is a Delta(7)-dafachronic acid that has S configuration at position 25 (the carbon attached to the carboxy group). It has a role as a Caenorhabditis elegans metabolite. It is a conjugate acid of a (25S)-Delta(7)-dafachronate.
The molecule <smiles>CSCCCCCCN=C=S</smiles> is a isothiocyanate that is hexane in which two of the terminal methyl hydrogens at positions 1 and 6 have been replaced by isothiocyanato and methylsulfanyl groups. It has a role as an Arabidopsis thaliana metabolite, an antineoplastic agent, an EC 4.1.1.17 (ornithine decarboxylase) inhibitor and a neuroprotective agent. It is an isothiocyanate and a methyl sulfide. It derives from a hydride of a hexane.
The molecule <smiles>CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(C4=CC(=C(C=C4)O)OC)O)O</smiles> is a 3-hydroxypropionyl-CoA having a 4-hydroxy-3-methoxyphenyl group at the 3-position. It derives from a propionyl-CoA. It is a conjugate acid of a 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA(4-).
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#33. It derives from an oscr#33. It is a conjugate acid of an oscr#33-CoA(4-).
The molecule <smiles>Nc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F</smiles> is A purine nucleoside analogue consisting of a 6-amino-2-chloropurin-9-yl group attached to the 1beta position of 2'-deoxy-2'-fluoro-D-arabinofuranose. It is metabolized intracellularly to the active 5'-triphosphate metabolite, which inhibits DNA synthesisis and so stops the growth of cancer cells. Clofarabine is used as an antimetabolite antineoplastic agent in the treatment of relapsed or refractory acute lymphoblastic leukaemia. It has the role of antimetabolite. It has the role of antineoplastic agent.  It is also related to or classified as organofluorine compound . It is also related to or classified as adenosines.
The molecule <smiles>C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H](C4=O)O)C)O</smiles> is a 16alpha-hydroxy steroid, a 17-oxo steroid, an androstanoid, a 3beta-hydroxy-Delta(5)-steroid and a secondary alpha-hydroxy ketone. It has a role as a human metabolite and a mouse metabolite.
The molecule <smiles>C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)O</smiles> is a 1-(phosphoribosyl)imidazole, an imidazole-4-carboxylic acid and an aminoimidazole. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 5-amino-1-(5-phosphonato-D-ribosyl)imidazole-4-carboxylate and a 5-amino-1-(5-phosphonato-D-ribosyl)imidazolium-4-carboxylate(2-).
The molecule <smiles>CC1=CC(=O)C2=C(C3=C(C=C2O1)OCO3)O</smiles> is a member of the class of chromones that is chromone substituted by a hydroxy group at position 5, a methyl group at position 2 and a methylenedioxy group across positions 6 and 7. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of chromones, an organic heterotricyclic compound and a member of phenols.
The molecule <smiles>CC(=O)N(CCC[C@@H](C(=O)N[C@@H](CCCN(C(=O)C)[O-])C(=O)N[C@@H](CCCN(C(=O)C)[O-])C(=O)N[C@@H](CO)C(=O)N[C@H]([C@@H]([C@@H]1[C@@H]([C@H]([C@@H](S1)N2C=C/C(=N\\C(=O)N)/N(C2=O)C)O)O)O)C(=O)O)N)[O-]</smiles> is a hydroxamic acid anion resulting from the removal of a proton from each of the hydroxamic acid groups of desferrialbomycin delta2. It is a conjugate base of a desferrialbomycin delta2.
The molecule <smiles>N1=C(N=C(N=C1[C@H](C)F)N)N[C@@]2([C@H](CC3=C2C=C(C=C3)C)C)[H]</smiles> is an N-(2,6-dimethylindan-1-yl)-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine in which the indane moiety has 1R,2S configuration and the fluoroethyl substituent has S configuration. A cellulose biosynthesis inhibitor, it is the minor component of the herbicide indaziflam. It has the role of herbicide. It has the role of cellulose synthesis inhibitor. It is also related to or classified as N-(2,6-dimethylindan-1-yl)-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine .
The molecule <smiles>COc1cc2C[C@@H](C)[C@@H](C)C(=O)c2cc1O</smiles> is A lignan that is 3,4-dihydronaphthalen-1(2H)-one substituted by a hydroxy group at position 7, a methoxy group at position 6 and methyl groups at positions 2 and 3 (the 2R,3R-stereoisomer). It has been isolated from the barks of Machilus robusta. It has the role of plant metabolite. It is also related to or classified as lignan .  It is also related to or classified as phenols . It is also related to or classified as monomethoxybenzene, tetralins.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)O)O)O)NC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC)O</smiles> is a glycotetraosylceramide in which a linear beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->-4)-beta-D-Gal-(1->4)-beta-D-Glc tetrasaccharide unit is linked glycosidically to a (3R,4E)-3-hydroxy-2-(pentacosanoylamino)octadec-4-en-1-yl ceramide group. It is a glycotetraosylceramide and a N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide.
The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(O)C=C([C@H]3OC=4C(C[C@@H]3O)=C(O)C=C(O)C4)C=C2)CO</smiles> is Catechin 4'-O-beta-D-glucopyranoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC/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 a 2,3-trans-enoyl(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA.
The molecule <smiles>C(/C=C/Cl)Cl</smiles> is a 1,3-dichloropropene with a (E)-configuration. It has a role as a fumigant. It is a 1,3-dichloropropene and a chloroalkene. It derives from a hydride of a propene.
The molecule <smiles>C[C@@H]1[C@@]23CC[C@H]4[C@]([C@@H]2C[C@H]([C@@]1(OC3)O)O)(CC[C@@]5([C@@]4(CC[C@@]6([C@H]5C[C@](CC6)(C)C(=O)O)C)C)C)C</smiles> is a tricyclic diterpenoid having formula C30H48O5, originally isolated from the bark of Tripterygium wilfordii. It is a hexacyclic triterpenoid, a diol, a hydroxy monocarboxylic acid and a cyclic hemiketal. It derives from a hydride of a friedelane.
The molecule <smiles>C([C@H](C(=O)O)N)Cl</smiles> is a 3-chloroalanine that has S configutation at the chiral centre. It has a role as an EC 2.3.1.50 (serine C-palmitoyltransferase) inhibitor. It is a D-alanine derivative and a 3-chloroalanine. It is an enantiomer of a 3-chloro-L-alanine. It is a tautomer of a 3-chloro-D-alanine zwitterion.
The molecule <smiles>COc1cc2C[C@H](C)[C@@H](C)C(=O)c2cc1O</smiles> is A lignan that is 3,4-dihydronaphthalen-1(2H)-one substituted by a hydroxy group at position 7, a methoxy group at position 6 and methyl groups at positions 2 and 3 (the 2R,3S-stereoisomer). It has been isolated from the bark of Machilus robusta. It has the role of plant metabolite. It is also related to or classified as guaiacols . It is also related to or classified as lignan . It is also related to or classified as tetralins.
The molecule <smiles>CCC(=O)O</smiles> is a short-chain saturated fatty acid comprising ethane attached to the carbon of a carboxy group. It has a role as an antifungal drug. It is a short-chain fatty acid and a saturated fatty acid. It is a conjugate acid of a propionate.
The molecule <smiles>CC(=CCC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)O)C</smiles> is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4' and a prenyl group at position 3'. It has a role as an antibacterial agent, a platelet aggregation inhibitor and a metabolite. It is a polyphenol and a member of chalcones. It derives from a trans-chalcone.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)OCC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)C5=CN=CC=C5</smiles> is a hexapeptide consisting of L-tyrosine, L-lysine, L-histidine, L-proline and L-isoleucine amino acid residues coupled in sequence and in which the amino group of the L-tyrosyl residue is substituted by a (pyridin-3-ylcarbonyl)nitrilo group and in which the L-lysyl side chain amino group is substituted by a {N(2)-[(benzyloxy)carbonyl]-L-arginyl}nitrilo group. It is a potent angiotensin II receptor type 2 (AT2 receptor) agonist. It has a role as an angiotensin receptor agonist, a vasodilator agent, an antineoplastic agent, an anti-inflammatory agent and a neuroprotective agent. It is an oligopeptide, a benzyl ester and a pyridinecarboxamide.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCC(=O)[O-]</smiles> is a hexadecenoate that is the conjugate base of (7Z)-hexadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (Z)-hexadec-7-enoic acid.
The molecule <smiles>OC(=O)CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1</smiles> is A monocarboxylic acid that is (4-hydroxy-3,5-diiodophenyl)acetic acid in which the phenolic hydroxy group has been replaced by a 4-hydroxy-3-iodophenoxy group. It is a thyroid hormone analogue that has been used in the treatment of thyroid hormone resistance syndrome. It has the role of antiviral agent. It has the role of nutraceutical. It has the role of thyroid hormone. It has the role of anti-obesity agent. It has the role of EC 1.3.5.2 [dihydroorotate dehydrogenase (quinone)] inhibitor. It has the role of human metabolite.  It is also related to or classified as phenols .  It is also related to or classified as organoiodine compound . It is also related to or classified as monocarboxylic acid, aromatic ether.