mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C12N(C(NC(C1(C)C3(C2N(C(NC3=O)=O)[C@@H]4O[C@@H]([C@H](C4)O)COP(=O)(O)O)C)=O)=O)[C@@H]5O[C@@H]([C@H](C5)O)COP(=O)(O)O</smiles> is A cyclobutadipyrimidine bis(deoxyribonucleotide) obtained by formal cyclodimerisation of thymidine 5'-monophosphate. It has the role of Mycoplasma genitalium metabolite. It is also related to or classified as cyclobutadipyrimidine bis(deoxyribonucleotide).
The molecule <smiles>[H][C@]12CC[C@H](C)[C@@]1([H])[C@H](O)OC=C2C</smiles> is an iridoid monoterpenoid that is 1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted by methyl groups at positions 4 and 7 and a hydroxy group at position 1 (the 1R,4aS,7S,7aR-stereoisomer). It has the role of plant metabolite. It is also related to or classified as lactol . It is also related to or classified as iridoid monoterpenoid.
The molecule <smiles>C[C@@H]([C@H](C(=O)O)N)O</smiles> is an optically active form of threonine having D-configuration. It has a role as a Saccharomyces cerevisiae metabolite. It is a threonine and a D-alpha-amino acid. It is a conjugate base of a D-threoninium. It is a conjugate acid of a D-threoninate. It is an enantiomer of a L-threonine. It is a tautomer of a D-threonine zwitterion.
The molecule <smiles>C1=CC=C(C=C1)/C=C\\C2=CC=C(C=C2)NC(=O)CCCC(=O)O</smiles> is a stilbenoid obtained by formal condensation of the amino group of (Z)-4-aminostilbene with one of the carboxy groups of glutaric acid. It is a stilbenoid, a monocarboxylic acid and a dicarboxylic acid monoamide.
The molecule <smiles>OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[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]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O</smiles> is A maltotetraose tetrasaccharide in which the glucose residue at the reducing end is in the aldehydo open-chain form. It has the role of antibacterial agent. It has the role of Escherichia coli metabolite. It is also related to or classified as maltotetraose tetrasaccharide.
The molecule <smiles>FC1(F)\C(=C\C=C/2\[C@H]3[C@@]([C@H](CC3)[C@@H](CCCC(O)(C)C)C)(CCC2)C)\C([C@@H](O)C[C@@H]1O)=C</smiles> is 4,4-difluoro-1alpha,25-dihydroxyvitamin d3 / 4,4-difluoro-1alpha,25-dihydroxycholecalciferol. It is also related to or classified as organic molecular entity.
The molecule <smiles>S([C@]1(NC(=O)/C(=C/C2=CC=CC=C2)/NC1=O)CC3=C(O)C=CC=C3)C</smiles> is Eutypellazine I. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>N(C1=C(C=C(C=C1)OC)OC)(C=2C=C(NC3=CC=C(C=C3)N4CCN(CC4)C)N=CN2)C(NC5=C(C=CC=C5C)C)=O</smiles> is A member of the class of phenylureas that is a potent inhibitor of salt-inducible kinase 2, a potential target protein for therapy in ovarian cancer. It has the role of salt-inducible kinase 2 inhibitor. It has the role of antineoplastic agent. It is also related to or classified as phenylureas, aminopyrimidine, N-alkylpiperazine, N-arylpiperazine, secondary amino compound, dimethoxybenzene.
The molecule <smiles>CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I</smiles> is a member of the class of 1-benzofurans that is 1-benzofuran substituted by a butyl group at position 2 and a 4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl group at position 3. It is a cardiovascular drug used for the treatment of cardiac dysrhythmias. It has a role as a cardiovascular drug. It is a member of 1-benzofurans, an organoiodine compound, an aromatic ketone and a tertiary amino compound.
The molecule <smiles>C1CC1(C(=O)O)N</smiles> is a non-proteinogenic alpha-amino acid consisting of cyclopropane having amino and carboxy substituents both at the 1-position. It has a role as a plant metabolite and a member of ethylene releasers. It is a monocarboxylic acid and a non-proteinogenic alpha-amino acid. It derives from a cyclopropanecarboxylic acid. It is a conjugate acid of a 1-aminocyclopropanecarboxylate. It is a tautomer of a 1-aminocyclopropanecarboxylic acid zwitterion.
The molecule <smiles>C1[C@@H](CN[C@@H]1C(=O)O)O[C@@H]2[C@@H]([C@H]([C@@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O</smiles> is an O(4)-glycosyl-L-hydroxyproline that is cis-L-hydroxylproline glycosylated by a beta-L-Araf-(1->2)-beta-L-Araf-(1->2)-beta-L-Araf moiety It is a trisaccharide derivative, an O(4)-glycosyl-L-hydroxyproline, a L-proline derivative and a non-proteinogenic L-alpha-amino acid. It derives from a cis-4-hydroxy-L-proline. It is a tautomer of a 4-O-(beta-L-Araf-(1->2)-beta-L-Araf-(1->2)-beta-L-Araf)-cis-L-Hyp zwitterion.
The molecule <smiles>[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](OC(=O)C(\C)=C\C)[C@]1(OC(=O)CCCCCCCCC)[C@@]2([H])C1(C)C</smiles> is phorbol 13-decanoate 12-tiglate. It is also related to or classified as tertiary alpha-hydroxy ketone .  It is also related to or classified as decanoate ester . It is also related to or classified as phorbol ester.
The molecule <smiles>C/C=C\\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)OC(=O)C</smiles> is a pyrrolizine alkaloid that is seneciphylline in which the hydroxy hydrogen has been replaced by an acetyl group. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an olefinic compound, an organic heterotricyclic compound, a pyrrolizine alkaloid and an acetate ester. It derives from a seneciphylline.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C</smiles> is campest-4-en-3-one. It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as 3-oxo steroid .
The molecule <smiles>O1CC(C2=C(OC)C=C(O)C=C2)C(=O)C3=C1C=C(O)C=C3OC</smiles> is 4',7-Dihydroxy-2',5-dimethoxyisoflavanone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>OC(=O)CCCCCCC\C=C\C=C\CCCCCC</smiles> is an octadeca-9,11-dienoic acid having 9-trans,11-trans-stereochemistry. It has the role of antineoplastic agent. It has the role of antiatherogenic agent. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It has the role of bacterial xenobiotic metabolite. It has the role of human metabolite. It is a conjugate acid of (9E,11E)-octadecadienoate. It is also related to or classified as octadeca-9,11-dienoic acid .
The molecule <smiles>CCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is A monocarboxylic acid amide that is the butyl amide derivative of adenosine 5'-carboxylic acid.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as adenosines.
The molecule <smiles>OC(=O)[C@@H](NC(=O)CC1=CC=CC=C1)CC2=CC=CC=C2</smiles> is N-phenylacetylphenylalanine. Its functional parent is L-phenylalanine. It is also related to or classified as N-acyl-amino acid.
The molecule <smiles>c1ccc2cc3cc4ccccc4cc3cc2c1</smiles> is an acene that consists of four ortho-fused benzene rings in a rectilinear arrangement. It is also related to or classified as acene . It is also related to or classified as tetracenes.
The molecule <smiles>CC[C@H]1C[C@H](C(=O)/C=C/C(=C/[C@@H]([C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)N(C)C)O)C)O)CC)C)/C)C</smiles> is a macrolide antibiotic that is tylactone having a beta-D-mycaminosyl residue attached at position 5. It has a role as a metabolite. It is a macrolide antibiotic, a monosaccharide derivative and an enone. It derives from a tylactone. It is a conjugate base of a 5-O-beta-D-mycaminosyltylactone(1+).
The molecule <smiles>C1C2=C(C3=CC=CC=C31)C(=C(C=C2)O)O</smiles> is a member of the class of hydroxyfluorenes that is 9H-fluorene substituted by hydroxy groups at positions 3 and 4. It has a role as a mouse metabolite.
The molecule <smiles>CC(=O)N[C@@H](CCCC(O)=O)C(O)=O</smiles> is an N-acetyl-L-amino acid consisting of L-2-aminoadipic acid carrying an N-acetyl substituent. It has the role of human metabolite. It is a conjugate acid of N-acetyl-L-2-aminoadipate(2-). It is also related to or classified as N-acyl-L-amino acid.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3</smiles> is 1-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=C(/C=C/C(O)=O)C=CC(O)=C1O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO</smiles> is A hydroxycinnamic acid that is trans-caffeic acid in which the phenolic hydroxy group at position 3 has been converted into its beta-D-glucoside. It has the role of plant metabolite. Its functional parent is trans-caffeic acid. It is also related to or classified as beta-D-glucoside . It is also related to or classified as hydroxycinnamic acid, monosaccharide derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCCCC)O</smiles> is a ceramide that is the N-tetracosanoyl derivative of eicosasphinganine. It is a C20 dihydroceramide, a Cer(d44:0) and a N-(very-long-chain fatty acyl)-sphingoid base.
The molecule <smiles>CCCCCCCC(=O)C(C)C(=O)N(C)[C@H](Cc1ccc(OC)cc1)C(=O)N(C)[C@@H](C(C)C)C(N)=O</smiles> is Majusculamide A/B. It has the role of metabolite. It is also related to or classified as amino acid amide.
The molecule <smiles>CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1cn(Cc2ccccc2)cn1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1</smiles> is an oligopeptide comprising pyroglutamyl, histidyl, tryptophyl, seryl, tyrosyl, 1-benzyl-D-histidyl, leucyl, arginyl, and N-ethylprolinamide residues joined in sequence. It is a synthetic nonapeptide analogue of gonadotropin-releasing hormone, and is used as a subcutaneous hydrogel implant (particularly as the diacetate salt) for the treatment of prostate cancer and for the suppression of gonadal sex hormone production in children with central precocious puberty. It has the role of antineoplastic agent. It has the role of gonadotropin releasing hormone agonist. It is also related to or classified as oligopeptide .
The molecule <smiles>CCCCCC/C=C/C=C(/CCCCCCCC(=O)O)\OO</smiles> is A hydroperoxy fatty acid that is (9E,11E)-octadeca-9,11-dienoic acid carrying a hydroperoxy group at position 9. Its functional parent is (9E,11E)-octadecadienoic acid. It is also related to or classified as long-chain fatty acid . It is also related to or classified as hydroperoxy polyunsaturated fatty acid .
The molecule <smiles>S1[C@@]23N(C(=O)[C@]4(SC)CC5[C@H](N4C2=O)[C@@H](O)CCC5=O)[C@@H]6[C@@H](O)C=C[C@H]1[C@]6(O)C3</smiles> is Eutypellazine H. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(C=1N(C=NC1)C)[C@@H]2[C@@H](C(=O)OC2)CC.Cl</smiles> is the hydrochloride salt of (+)-pilocarpine,  a medication used to treat increased pressure inside the eye and dry mouth. It is also related to or classified as hydrochloride.
The molecule <smiles>C=1(O)C2=C(C(C3=C(C=CC=C3OC)C2=O)=O)C(O)=C4C1C[C@](C[C@@H]4O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)([C@H](CO)O)O</smiles> is A member of the class of tetracenequinones that is the major metabolite of the anthracycline doxorubicin, a chemotherapeutic agent effective against a broad range of malignant neoplasms. It is thought to exhibit cardiotoxic properties. It has the role of drug metabolite. It has the role of cardiotoxic agent.   It is also related to or classified as phenols . It is also related to or classified as p-quinones, polyol, deoxy hexoside, aromatic ether, aminoglycoside, anthracycline antibiotic, tetracenequinones.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])[O-])O</smiles> is an organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of thymidine 5'-diphosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dTDP.
The molecule <smiles>CC(=O)OC[C@@H](C(=O)O)N</smiles> is an acetyl-L-serine where the acetyl group is attached to the side-chain oxygen. It is an intermediate in the biosynthesis of the amino acid cysteine in bacteria. It has a role as a bacterial metabolite and a Saccharomyces cerevisiae metabolite. It is an acetate ester and an acetyl-L-serine. It is a tautomer of an O-acetyl-L-serine zwitterion.
The molecule <smiles>C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@H]1C(=O)COC(=O)C(C)(C)C)C)O)Cl)C)F</smiles> is the 21-O-pivalate ester of clocortolone. It is used for the relief of inflammatory and pruritic (itching) skin disorders. It has a role as an anti-inflammatory drug and an antipruritic drug. It is a glucocorticoid, an 11beta-hydroxy steroid, a pivalate ester, a 20-oxo steroid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a chlorinated steroid. It derives from a clocortolone.
The molecule <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CC[C@@H](C)C(C)C)[C@@]1(C)CCC(=O)C2</smiles> is A brassinosteroid that is 5alpha-campestane bearing an oxo substituent at position 3. It has the role of plant metabolite. It is also related to or classified as 3-oxo-5alpha-steroid . It is also related to or classified as C28-steroid . It is also related to or classified as brassinosteroid.
The molecule <smiles>C1CNCC(C2=C1C=C(C(=C2)O)O)C3=CC=CC=C3</smiles> is A benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a phenyl substituent at position 1 and two hydroxy substituents at positions 7 and 8. It is also related to or classified as catechols . It is also related to or classified as benzazepine . It is also related to or classified as secondary amino compound.
The molecule <smiles>O[C@@H]1C\C(=C\C=C/2\[C@H]3[C@](CCC2)(C(=CC3)[C@@H](CC#CC(O)(C)C)C)C)\C(CC1)=C</smiles> is 25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin d3 / 25-hydroxy-16,17,23,23,24,24-hexadehydrocholecalciferol. It is also related to or classified as organic molecular entity.
The molecule <smiles>[H]C(=O)N1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNc2nc(N)[nH]c(=O)c12</smiles> is A dicarboxylic acid dianion arising from deprotonation of both carboxylic acid groups of (6S)-5-formyltetrahydrofolic acid. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N</smiles> is a sulfonamide antibacterial with an oxazole substituent. It has antibiotic activity against a wide range of gram-negative and gram-positive organisms. It has a role as an antibacterial drug and a drug allergen. It is a member of isoxazoles, a sulfonamide and a sulfonamide antibiotic. It derives from a sulfanilamide.
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)CC(N)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of malonamic acid. Its functional parent is malonamic acid. It is also related to or classified as acyl-CoA .
The molecule <smiles>CC(C)=C[C@@H]1[C@H](C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C</smiles> is (-)-cis-allethrin. Its functional parent is (-)-cis-chrysanthemic acid. It is also related to or classified as cis-allethrin.
The molecule <smiles>O[C@@H](C/C=C/CCCCC)/C=C/CC[C@@H](O)CC(=O)O</smiles> is (3R,6E,8S,10E)-3,8-dihydroxyhexadeca-6,10-dienoic acid. It is also related to or classified as long-chain fatty acid . It is also related to or classified as polyunsaturated fatty acid, dihydroxy monocarboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCCCC(CC(=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)O</smiles> is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxyoctadecanoic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a 3-hydroxyoctadecanoic acid. It is a conjugate acid of a 3-hydroxyoctadecanoyl-CoA(4-).
The molecule <smiles>O=C(O)C(CC(=O)O[C@@H]([C@@H](OC(=O)CC(C(=O)O)CC(=O)O)C[C@H](CCCCCCCC[C@H](O)CN)C)[C@@H](CCCC)C)CC(=O)O</smiles> is Fumonisin C4. Its functional parent is pentacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>[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)O)O)O)O)O)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC</smiles> is an alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide in which the ceramide N-acyl group is specified as (17Z)-hexacosenoyl. It has the role of human blood serum metabolite. It is also related to or classified as alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide .
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@H](O3)COP(=O)(O)O)CO)N</smiles> is a nucleoside phosphate that is oxetanocin A in which the hydroxy of the hydroxymethyl group attached to the carbon bonded to the oxetane oxygen has been converted into the corresponding dihydrogen phosphate. It derives from an oxetanocin A. It is a conjugate base of an oxetanocin A 4-phosphate(2-).
The molecule <smiles>CC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)C#C</smiles> is a 3-oxo Delta(4)-steroid that is norethisterone in which the hydroxy group has been converted to its acetate ester. It has a role as a synthetic oral contraceptive and a progestin. It is a 3-oxo-Delta(4) steroid, a terminal acetylenic compound and an acetate ester. It derives from a norethisterone.
The molecule <smiles>C[C@@H]1CCO[C@@H]2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)O</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (4R,12aS)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxylic acid with the amino group of 2,4-difluorobenzylamine. Used (as its sodium salt) for treatment of HIV-1. It has a role as a HIV-1 integrase inhibitor. It is an organofluorine compound, a monocarboxylic acid amide and an organic heterotricyclic compound. It is a conjugate acid of a dolutegravir(1-).
The molecule <smiles>O1C(CCC2=C1C=C(OC)C=C2)C=3C=C(OC)C(OC)=C(O)C3</smiles> is 5'-Hydroxy-3',4',7-trimethoxyflavan. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is 4-(dimethylamino)-N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCC/C=C\\CCC)O</smiles> is a beta-D-glucosylceramide obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of beta-D-glucosyl-(1<->1')-(4E,14Z)-sphingadienine. It has a role as a marine metabolite. It derives from a docosanoic acid and a sphinga-4E,14Z-dienine.
The molecule <smiles>OC=1C(=O)C=2C3=C(C=CC2C4=CC(OC)=C(O)C=C4)C=CC=C3C1</smiles> is Musanolone F. It is also related to or classified as benzenes, naphthalenes, ring assembly.
The molecule <smiles>O=C(CC(=O)O)CC/C=C/[C@@H](C/C=C\CCCCC)O</smiles> is (6E,8R,10Z)-8-hydroxy-3-oxohexadeca-6,10-dienoic acid.  It is also related to or classified as long-chain fatty acid . It is also related to or classified as hydroxy monounsaturated fatty acid, oxo fatty acid.
The molecule <smiles>OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)C(=O)[C@@H]1O</smiles> is uDP-sugar having 3-keto-alpha-D-glucose as the sugar component. Its functional parent is 3-dehydro-D-glucose. It is a conjugate acid of UDP-3-keto-alpha-D-glucose(2-). It is also related to or classified as UDP-sugar . It is also related to or classified as secondary alpha-hydroxy ketone .
The molecule <smiles>S1[C@@]23N(C(=O)[C@]4(SC)CC5[C@H](N4C2=O)[C@@H](O)CCC5=O)[C@@H]6[C@H]([C@H]1C[C@H](O)[C@@H]6C3)O</smiles> is Eutypellazine G. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C=1(C2=C(C=C(C1)OC)C(=C3C(=C2O)C(CC(O3)(C)O)=O)C=4C(=C5C(=CC4O)C=C6C(=C5O)C(CC(O6)(C)O)=O)OC)OC</smiles> is A dimeric naphtho-gamma-pyrone with formula C31H28O12, originally isolated from Aspergillus niger. It has the role of marine metabolite. It has the role of Aspergillus metabolite. It is also related to or classified as polyphenol, aromatic ether, cyclic hemiketal, biaryl, naphtho-gamma-pyrone, aromatic ketone, cyclic ketone.
The molecule <smiles>COCCOC1=CN=C(N=C1)NS(=O)(=O)C2=CC=CC=C2</smiles> is a sulfonamide that is N-(pyrimidin-2-yl)benzenesulfonamide which is substituted at position 5 of the pyrimidine ring by a 2-methoxyethoxy group. It is a hypoglycemic drug used for the treatment of diabetes mellitus. It has a role as a hypoglycemic agent. It is a member of pyrimidines, a sulfonamide and a diether. It is a conjugate acid of a glymidine(1-).
The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=O)C)/C</smiles> is an apo carotenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 13-position. It is an apo carotenoid and an enone.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3</smiles> is N-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N[C@@H](CCC[NH3+])C([O-])=O</smiles> is an amino acid zwitterion of N(2)-acetyl-L-ornithine arising from migration of a proton from the carboxy group to the epsilon-amino group; major species at pH 7.3. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>CCO/C=C/1\\C(=O)OC(=N1)C2=CC=CO2</smiles> is a 1,3-oxazole compound having a 2-furyl substituent at the 2-position, an ethoxymethylene group at the 4-position, and an oxo group at the 5-position. It is a gamma-lactone and a member of 1,3-oxazoles.
The molecule <smiles>O[C@@H](/C=C/C=C/C(=O)O)C/C=C\CCCCC</smiles> is A hydroxy polyunsaturated fatty acid that is (2E,4E,8Z)-tetradeca-2,4,8-trienoic acid which is carrying a hydroxy group at the 6R-position.  It is also related to or classified as long-chain fatty acid . It is also related to or classified as hydroxy polyunsaturated fatty acid, straight-chain fatty acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>C12NC(NC(C1(C)C3(C2NC(NC3=O)=O)C)=O)=O</smiles> is A member of the class of cyclobutadipyrimidines that is hexahydro-1,3,6,8-tetraazabiphenylene-2,4,5,7-tetrone carrying two additional methyl substituents at positions 4a and 4b. It has the role of Mycoplasma genitalium metabolite. It is also related to or classified as cyclobutadipyrimidine.