mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@H]5C(=O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)NS(=O)(=O)O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(=O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)NS(=O)(=O)O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@H]9C(=O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)NS(=O)(=O)O)O[C@H]1[C@@H]([C@H]([C@@H](O[C@H]1C(=O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)NS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)C(=O)O</smiles> is a heparin dodecasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S. It is a heparin dodecasaccharide, an oligosaccharide sulfate and an amino oligosaccharide.
The molecule <smiles>CCC(C)(O)C(=O)C(O)=O</smiles> is A 3-hydroxylated derivative of 3-methyl-2-oxovaleric acid. Its functional parent is valeric acid. It is a conjugate acid of 3-hydroxy-3-methyl-2-oxopentanoate. It is also related to or classified as tertiary alpha-hydroxy ketone .  It is also related to or classified as 2-oxo monocarboxylic acid . It is also related to or classified as hydroxy fatty acid, 3-hydroxy monocarboxylic acid, oxo fatty acid.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 3-fluoro-N-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=CC(=CC(=C1O[C@@H](CO)[C@@H](C2=CC(=C(C=C2)O)OC)O)OC)C3=CC(=O)C4=C(C=C(C=C4O3)O)O</smiles> is a flavonolignan isolated from the stems of natural product found in Sinocalamus affinis. It has a role as a plant metabolite. It is a flavonolignan, a polyphenol and a dimethoxybenzene.
The molecule <smiles>O=C1N(CC(=O)O[C@H]([C@@H](C(=O)[C@@](O)(C)C(NCC(NC(C=C1)=C)=O)=O)C)CCCCCCCCCCCCCCC)C</smiles> is BE-43547-C2. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>C=C1C[C@H]1C[C@@H](C(=O)O)N</smiles> is a non-proteinogenic L-alpha-amino acid and a 2-amino-3-(2-methylenecyclopropyl)propanoic acid. It has a role as a phytotoxin and a plant metabolite.
The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=Cc1ccc(O)cc1</smiles> is the S-(4-coumaroyl) derivative of coenzyme A. Its functional parent is cinnamoyl-CoA. Its functional parent is 4-coumaric acid. It is a conjugate acid of 4-coumaroyl-CoA(4-). It is also related to or classified as monounsaturated fatty acyl-CoA, 2-enoyl-CoA.
The molecule <smiles>CC(=O)NCCc1c[nH]c2ccccc12</smiles> is A tryptamine compound having an acetyl substituent attached to the side-chain amino function. Its functional parent is tryptamine. It is also related to or classified as acetamides, indoles.
The molecule <smiles>C1C(CC(=O)C=C1[O-])O</smiles> is an organic anion that is the conjugate base of dihydrophloroglucinol, obtained by deprotonation of the enolic hydroxy group; major species at pH 7.3. It is a conjugate base of a dihydrophloroglucinol.
The molecule <smiles>COc1cc(C)c(\C=C\C(C)=C\C=C\C(C)=C\C(O)=O)c(C)c1C</smiles> is all-trans-acitretin. It has the role of keratolytic drug. It is also related to or classified as acitretin .  It is also related to or classified as retinoid . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>OCC(=O)C(O)=O</smiles> is A 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a hydroxy group. It is an intermediate involved in the glycine and serine metabolism. It has the role of Escherichia coli metabolite. It has the role of human metabolite. Its functional parent is pyruvic acid. It is a conjugate acid of 3-hydroxypyruvate. It is also related to or classified as primary alpha-hydroxy ketone . It is also related to or classified as 2-oxo monocarboxylic acid . It is also related to or classified as 3-hydroxy monocarboxylic acid.
The molecule <smiles>CN(C)CCCN1C2=CC=CC=C2SC3=CC=CC=C31</smiles> is a phenothiazine deriative in which the phenothiazine tricycle has a 3-(dimethylaminopropyl) group at the N-10 position. It has a role as a dopaminergic antagonist, a H1-receptor antagonist, a muscarinic antagonist, a serotonergic antagonist, a phenothiazine antipsychotic drug, an antiemetic and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a member of phenothiazines and a tertiary amine.
The molecule <smiles>CCCCNCC(=O)Nc1c(C)cccc1Cl</smiles> is an amino acid amide amide in which N-butylglycine and 2-chloro-6-methylaniline have combined to form the amide bond; used as a local anaesthetic (amide caine). It has the role of local anaesthetic. It is also related to or classified as amino acid amide, monochlorobenzenes.
The molecule <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)C[C@@H](N)C(O)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(O)=O)C(O)=O</smiles> is an N-acetyl-beta-D-glycosaminyl glycopeptide consisting of an N-acetyl-beta-D-glycosaminyl-(1->4)-N-acetylmuramoyl moiety attached to the amino terminus of the pentapeptide L-Ala-gamma-D-Glu-N(6)-(beta-D-Asp)-L-Lys-D-Ala-D-Ala via an amide linkage. It is also related to or classified as N-acetyl-beta-D-glycosaminyl glycopeptide.
The molecule <smiles>OC(=O)C(=O)Cc1cc(c(O)c(c1)[N+]([O-])=O)[N+]([O-])=O</smiles> is A 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3,5-dinitro-4-hydroxyphenyl group. Its functional parent is pyruvic acid. Its functional parent is 2,6-dinitrophenol. It is also related to or classified as phenols .  It is also related to or classified as 2-oxo monocarboxylic acid . It is also related to or classified as C-nitro compound.
The molecule <smiles>OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A L-galactopyranose with an alpha-configuration at the anomeric center. It is also related to or classified as L-galactopyranose .
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(=C3CCC(=O)[O-])C)CCC(=O)[O-].[Fe]</smiles> is dicarboxylate anion of ferroheme b; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite and a cofactor. It is a cyclic tetrapyrrole anion and a dicarboxylic acid dianion. It is a conjugate base of a ferroheme b.
The molecule <smiles>C1(O)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H](O)[C@H](O1)C([O-])=O</smiles> is major species at pH 7.3. It is also related to or classified as disaccharide .
The molecule <smiles>C[C@H](CCC(=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)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](CC7=CC(=O)CC[C@]67C)O)O)C</smiles> is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 7alpha,12alpha-3-oxochol-4-en-24-oic acid. It derives from a 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid. It is a conjugate acid of a 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oyl-CoA(4-).
The molecule <smiles>CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)OS(=O)(=O)O)O)O</smiles> is a beta-D-galactoside that is the methyl glycoside of a disaccharide consisting of a 3-O-sulfo-beta-D-glucuronic acid residue linked (1->3) to beta-D-galactose. It is a beta-D-galactoside and a disaccharide derivative. It is a conjugate acid of a beta-D-GlcA3S-(1->3)-beta-D-Gal-OMe(2-).
The molecule <smiles>O1[C@@]2([C@H](O)[C@@H](OC)C3=CC=C(N3[C@@H]4[C@H]1[C@H](N5C(C)=CC=C5[C@H]24)C)C)[C@@H](O)C</smiles> is Bipolamine G. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound.
The molecule <smiles>OC(=O)C(=O)CS(O)=O</smiles> is A pyruvic acid compound having a 3-sulfinyl substituent. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is pyruvic acid. It is a conjugate acid of 3-sulfinatopyruvate(2-).  It is also related to or classified as 2-oxo monocarboxylic acid . It is also related to or classified as organosulfinic acid . It is also related to or classified as sulfur-containing carboxylic acid.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)C)C)OC)C</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-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>Oc1ccc(O)c(c1)C([O-])=O</smiles> is A  dihydroxybenzoate that is the conjugate base of 2,5-dihydroxybenzoic acid; major species at pH 7.3. It has the role of fungal metabolite. It has the role of human metabolite. It is also related to or classified as dihydroxybenzoate .
The molecule <smiles>C1(C(=O)OCC)(CC[NH+](CC1)C)C2=CC=CC=C2</smiles> is an ammonium ion derivative that is the conjugate acid of pethidine, obtained from the protonation of the piperidine moiety. It is the major microspecies at pH 7.3. It is a conjugate acid of pethidine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CC(=O)OCC[C@@H](C(=O)O)N</smiles> is the O-acetyl derivative of L-homoserine. It has a role as a Saccharomyces cerevisiae metabolite. It is an O-acetylhomoserine and an acetyl-amino acid. It derives from a L-homoserine. It is an enantiomer of an O-acetyl-D-homoserine. It is a tautomer of an O-acetyl-L-homoserine zwitterion.
The molecule <smiles>[H]C(=O)Nc1ccccc1C(=O)C[C@@H](N)C(O)=O</smiles> is A formamide that is the D-enantiomer of N-formylkynurenine. It is also related to or classified as D-alpha-amino acid . It is also related to or classified as formamides.
The molecule <smiles>O=C1N(CC(=O)O[C@H]([C@@H](C(=O)[C@@](O)(C)C(NCC(NC(C=C1)=C)=O)=O)C)CCCCCCCCCCCCCC)C</smiles> is BE-43547-B3. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>B1(C2=CC=CC=C2C=NN1S(=O)(=O)C3=CC=C(C=C3)C)O</smiles> is a organonitrogen heterocyclic compound consisting of 2,3,1-benzodiazaborinine substituted at positions 1 and 2 by hydroxy and 4-toluenesufonyl groups respectively. It is an organoboron compound, an organonitrogen heterocyclic compound and a sulfonamide.
The molecule <smiles>CCC(CN1CCOCC1)[N+]([O-])=O</smiles> is morpholine substituted at nitrogen by a 2-nitrobutyl group. It has the role of antimicrobial agent. It has the role of allergen. It is also related to or classified as morpholines.
The molecule <smiles>CC1=C(C(=O)N=N1)NNC2=CC=CC=C2C#N</smiles> is 2-[(3-methyl-5-oxo-4-pyrazolyl)hydrazo]benzonitrile. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC([O-])=O</smiles> is A long-chain fatty acid anion resulting from the deprotonation of the carboxy group of henicosanoic acid. Major species at pH 7.3.  It is also related to or classified as fatty acid anion 21:0 . It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as straight-chain saturated fatty acid anion.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=C(C=CC(=C3)F)F</smiles> is N-[(4R,7S,8S)-5-[(2,5-difluorophenyl)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]-2-methoxyacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OP(=O)(O)O)O)O)O</smiles> is the beta-anomer of D-fructofuranose 2-phosphate. It derives from a beta-D-fructofuranose. It is a conjugate acid of a beta-D-fructofuranose 2-phosphate(2-).
The molecule <smiles>CC1=C(C=CO1)C(=O)NN=C(C)C2=CN=CC=C2</smiles> is 2-methyl-N-[1-(3-pyridinyl)ethylideneamino]-3-furancarboxamide. Its functional parent is 3-furoic acid. It is also related to or classified as furoic acid.
The molecule <smiles>C1CCC(CC1)NC(=O)NC2=CC=C(C=C2)I</smiles> is a member of the class of phenylureas that is urea in which a hydrogen attached to one nitrogen is replaced by a cyclohexyl group and a hydrogen attached to the other nitrogen is replaced by a p-iodophenyl group. It is an organoiodine compound and a member of phenylureas.
The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)C(O)O[C@H](CO)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A trisaccharide consisting of three beta-(1->3)-linked D-glucopyranose units with undefined stereochemistry at the reducing end. It is also related to or classified as trisaccharide.
The molecule <smiles>OCCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> is an omega-hydroxy-long-chain fatty acid that is henicosanoic acid in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. Its functional parent is henicosanoic acid. It is a conjugate acid of 21-hydroxyhenicosanoate. It is also related to or classified as omega-hydroxy-long-chain fatty acid . It is also related to or classified as straight-chain saturated fatty acid.
The molecule <smiles>CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCCCC3)OC[C@H]1C)C)OC)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>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(=O)[C@@H]1O</smiles> is A keto-disaccharide that is maltose in which the glucosyl 3'-hydroxy group has been reduced to a keto group. It is also related to or classified as glycosyl glycoside, keto-disaccharide.
The molecule <smiles>CN=C(NO)N(CCC[C@@H](C(=O)[O-])[NH3+])O</smiles> is an L-arginine derivative in which the delta-nitrogen atoms carries a hydroxy group, one of the omega-nitrogen atoms carries a hydroxy group and the other omega-nitrogen atoms carries a methyl group; major species at pH 7.3. It is an amino acid zwitterion and a non-proteinogenic L-alpha-amino acid. It derives from a L-arginine derivative.
The molecule <smiles>[H]C(C(O)=O)=C1OC(=O)C=C1</smiles> is A butenolide having a carboxymethylene group at the 4-position. It is a conjugate acid of 4-carboxylatomethylenebut-2-en-4-olide. It is also related to or classified as butenolide .
The molecule <smiles>CCCC\C=C/CCCCCCCCCc1cccc(O)c1O</smiles> is catechol carrying a pentadecenyl substituent at position 3. It has the role of allergen. It is also related to or classified as catechols .
The molecule <smiles>O.Cl.[Cl-].[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 A hydrochloride that is the monohydrate of the dihydrochloride salt of cefepime. It has the role of antibacterial drug. It is also related to or classified as cephalosporin . It is also related to or classified as hydrate, hydrochloride.
The molecule <smiles>C(C(C1=C(C(=O)C(=O)O1)[O-])O)O</smiles> is conjugate base of dehydroascorbic acid arising from removal of the acidic proton at the C-2 position; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a dehydroascorbic acid.
The molecule <smiles>OCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> is an omega-hydroxy-long-chain fatty acid that is icosanoic acid (arachidonic acid) in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. Its functional parent is icosanoic acid. It is a conjugate acid of 20-hydroxyicosanoate. It is also related to or classified as omega-hydroxy-long-chain fatty acid . It is also related to or classified as straight-chain saturated fatty acid.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)C(=O)CN3CCOCC3)C)OC)C</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-8-[2-(4-morpholinyl)-1-oxoethyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 17 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>C1OC2=C(O1)C=C(C=C2)C=C(C#N)C(=O)NC3=CC=C(C=C3)O</smiles> is 3-(1,3-benzodioxol-5-yl)-2-cyano-N-(4-hydroxyphenyl)-2-propenamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides.
The molecule <smiles>[H][C@@]1(NC(=O)Cc2csc(N)n2)C(=O)N2C(C(=O)OC(C)OC(=O)OC3CCCCC3)=C(CSc3nnnn3CCN(C)C)CS[C@]12[H]</smiles> is the 1-(cyclohexyloxycarbonyloxy)ethyl ester of cefotiam. It is used as its dihydrochloride salt as a prodrug for cefotiam. It has the role of prodrug. Its functional parent is cefotiam. It is also related to or classified as carboxylic ester .
The molecule <smiles>CC(C)(C)NC(=O)[C@H]1C[NH2+]CCN1</smiles> is the cation resulting from the protonation of the amino group at the 4 position of (R)-N-tert-butylpiperazine-2-carboxamide. It is a conjugate acid of a (R)-N-tert-butylpiperazine-2-carboxamide.
The molecule <smiles>CC(=O)c1c(O)cc(O)c(C(C)=O)c1O</smiles> is A benzenetriol that is phloroglucinol in which two of the ring hydrogens are replaced by acetyl groups. It has the role of antifungal agent. It has the role of bacterial metabolite. Its functional parent is phloroglucinol. It is a conjugate acid of 2,4-diacetylphloroglucinol(1-).  It is also related to or classified as diketone . It is also related to or classified as benzenetriol, methyl ketone, aromatic ketone.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(5R,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)CC(=O)C1=C(C2=C(C=C1CC(=O)[O-])C(=O)C3=C(C2=O)C(=CC=C3)O)[O-]</smiles> is an oxo monocarboxylic acid anion obtained by deprotonation of the carboxy as well as the 5-hydroxy group of nogalonic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is an oxo monocarboxylic acid anion and a phenolate anion. It is a conjugate base of a nogalonic acid.
The molecule <smiles>O=C1N(CC(=O)O[C@H]([C@@H](C(=O)[C@@](O)(C)C(NCC(NC(C=C1)=C)=O)=O)C)CCCCCCCCCCCCC(C)C)C</smiles> is BE-43547-C1. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC=C(OC)C=C3)C=CC(O)=C2OC</smiles> is 7-Hydroxy-3,4',8-trimethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)COC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is an alpha-D-Glc-(1->3')-1,2-diacylglycerol in which the acyl groups at positions 1 and 2 are oleoyl [(9Z)-octadec-9-enoyl] and palmitoyl (hexadecanoyl) respectively.
The molecule <smiles>C(=O)([O-])P(=O)([O-])[O-].O.O.O.O.O.O.[Na+].[Na+].[Na+]</smiles> is the hexahydrate form of trisodium phosphonoformate. It is used as an antiviral agent in the treatment of cytomegalovirus retinitis (CMV retinitis, an inflamation of the retina that can lead to blindness) and as an alternative to ganciclovir for AIDS patients who require concurrent antiretroviral therapy but are unable to tolerate ganciclovir due to haematological toxicity. It has a role as an antiviral drug. It is a hydrate and a one-carbon compound. It contains a trisodium phosphonoformate.
The molecule <smiles>COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(O)C(O)=C2O1</smiles> is A dimethoxyflavone that is flavone carrying hydroxy groups at positions 5, 7, and 8, and methoxy groups at positions 4' and 6. It has the role of plant metabolite. Its functional parent is 2-(4-hydroxyphenyl)-5,6,7,8-tetrahydroxy-4H-1-benzopyran-4-one. It is also related to or classified as dimethoxyflavone, trihydroxyflavone.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C4=CC=C(C=C4)F</smiles> is N-[(5S,6R,9R)-8-(4-fluorophenyl)sulfonyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC(=N)C(=O)O</smiles> is a dehydroamino acid that is tryptophan in which the amino group has been oxidised to the corresponding imine. It has a role as a bacterial metabolite. It is a dehydroamino acid, a ketimine, a tryptophan derivative and a member of indoles. It is a conjugate acid of a 2-imino-3-(indol-3-yl)propanoate. It is a tautomer of an alpha,beta-didehydrotryptophan and a 2-iminio-3-(indol-3-yl)propanoate.
The molecule <smiles>O1C=2C(=C(O)C(OC)=C(O)C2OC)C(=O)C=C1C3=CC=C(O)C=C3</smiles> is Demethoxysudachitin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3CO)O[C@@H]4[C@H]([C@H](O[C@@H]([C@@H]4O)CO)O)NC(=O)C)NC(=O)C)O)O</smiles> is A linear amino tetrasaccharide consisting of alpha-D-galactose, beta-D-galactose, N-acetyl-beta-D-glucosamine and (at the reducing end) N-acetyl-alpha-D-galactosamine residues linked conesecutively (1->3), (1->4) and (1->3). It is also related to or classified as amino sugar, amino tetrasaccharide.
The molecule <smiles>P(=O)(OCCNC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(O)O</smiles> is Phospho-anandamide. It is also related to or classified as N-acylethanolamine phosphate . It is also related to or classified as phosphoethanolamine.
The molecule <smiles>COc1ccc(CC(O)=O)cc1</smiles> is A monocarboxylic acid that is phenylacetic acid carrying a 4-methoxy substituent. It is used as an intermediate for pharmaceuticals and other organic synthesis. It has been found to inhibit the germination of cress and lettuce seeds. It has the role of plant growth retardant. It has the role of plant metabolite. It has the role of Aspergillus metabolite. It is also related to or classified as monomethoxybenzene, monocarboxylic acid.
The molecule <smiles>[Cl]</smiles> is chlorine atom. It has the role of micronutrient. It is also related to or classified as halogen .
The molecule <smiles>C1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O</smiles> is a purine ribonucleoside 5'-triphosphate. It has a role as an antimetabolite, an antifungal agent, an antineoplastic agent and an antiviral agent. It derives from a cordycepin.