mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)OP(=O)(O)O)C(=O)O)O)O</smiles> is an amino disaccharide consisting of a 3-deoxy-4-O-phosphono-D-manno-oct-2-ulose residue attached to beta-glucosamine via an alpha-(2->6)-linkage. It is an amino disaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a nucleotide-sugar oxoanion that is the dianion of UDP-D-galactose. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an UDP-D-galactose.
The molecule <smiles>O=C(O[C@H]1[C@]2(O[C@@]([C@@H]1O)(O[C@@H]([C@@]2(O)C(=O)O)C(=O)O)CCC(=C)[C@@H](OC(=O)C)[C@@H](CC3=CC=CC=C3)C)C(=O)O)/C=C/C(O)(CC(CC)C)C</smiles> is Squalestatin V1. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-[(4S,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]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=12C(=NC3=CC(=C(O)C(=C3)Cl)Cl)CCC(C1C=CC=C2)=O</smiles> is A member of the class of imines that is 2,3-dihydro-1,4-naphthoquinone imine in which the imine hydrogen has been replaced by a 3,5-dichloro-4-hydroxyphenyl group.  It is also related to or classified as dichlorobenzene . It is also related to or classified as imine . It is also related to or classified as chlorophenol, tetralins.
The molecule <smiles>CN(C)CC(=O)NC[C@@H]1[C@@H]([C@@H](N1)CO)C2=CC=C(C=C2)C3=CC=CC(=C3)C#N</smiles> is N-[[(2S,3S,4R)-3-[4-(3-cyanophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-(dimethylamino)acetamide. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=3OCC(CC3C=C2)C4=C(O)C=C(OC)C=C4)CO</smiles> is Vestitone 7-glucoside. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@@H]1OC)C)C</smiles> is 3-fluoro-N-[(4R,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]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C(C(=O)CCC3=CC(OC)=C(OC)C(OC)=C3)=C(O)C=C(O)C2)C(O)=O</smiles> is 6-{3,5-dihydroxy-2-[3-(3,4,5-trimethoxyphenyl)propanoyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C/C=C(\\C)/C(=O)OC[C@]1(CCC[C@H]2[C@]1([C@H](C[C@H]([C@]2(C)CCC3=CC(=O)OC3)C)O)CO)O</smiles> is a diterpene lactone isolated from the whole plant Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, a butenolide, a carbobicyclic compound, an enoate ester and a triol. It derives from a tiglic acid.
The molecule <smiles>C[C@@H](CP(=O)(O)[O-])O</smiles> is the organophosphate oxoanion that is the anion formed from (S)-2-hydroxypropylphosphonic acid by loss of a single proton from the phosphate group; the major microspecies at pH 7.3. It is a conjugate base of a (S)-2-hydroxypropylphosphonic acid.
The molecule <smiles>O[C@H]1[C@H](O)O[C@@H]([C@@H]([C@@H]1O)O)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O</smiles> is A disaccharide consisting of beta-D-galactopyranose having a D-galactopyranosyl residue attached at the 6-position via an alpha-linkage. alpha-D-Gal-(1->6)-D-Gal in which the configuration at the reducing end anomeric centre is beta. It is also related to or classified as alpha-D-Galp-(1->6)-D-Galp .
The molecule <smiles>C(=O)(NC1=CC=CC=C1OC)NC2=CC3=C(C=CC=C3)C=C2</smiles> is A member of the class of phenylureas that is N-(2-methoxyphenyl)urea in which one of the two protons on the free NH2 function has been replaced by a 2-naphthyl group. It is also related to or classified as phenylureas, monomethoxybenzene, naphthalenes.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CC3=CC=CC=C3)C)OC)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-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>CCCC\C=C/C(O)=O</smiles> is A 2-heptenoic acid having the cis configuration. It is also related to or classified as 2-heptenoic acid .
The molecule <smiles>CC(C)=CCC[C@@]1([C@@]2([H])CCC(C)=CCCC(C)=C[C@]21[H])C</smiles> is A diterpene that is produced by a multifunctional terpene synthase from Streptomyces xinghaiensis. It has the role of bacterial metabolite.  It is also related to or classified as diterpene . It is also related to or classified as bicyclic compound, polycyclic olefin.
The molecule <smiles>C1=CC=C(C=C1)C[C@H]2C(=O)N[C@H](C(=O)N2)CC3=CC=C(C=C3)O</smiles> is a member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by benzyl and 4-hydroxybenzyl groups (the 3S,6S-diastereomer).
The molecule <smiles>CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a beta-D-glucopyranoside having a methyl substituent at the anomeric position. It is a beta-D-glucoside and a methyl D-glucoside.
The molecule <smiles>C(CC(CC(=O)O)O)(=O)O</smiles> is A 3 hydroxy carboxylic acid that is glutaric acid which is substituted by a hydroxy group at position 3. It is a diagnostic marker for glutaric aciduria type I. It has the role of human urinary metabolite. It has the role of human blood serum metabolite. Its functional parent is glutaric acid. It is a conjugate acid of 3-hydroxyglutarate(2-). It is also related to or classified as alpha,omega-dicarboxylic acid, 3-hydroxy carboxylic acid.
The molecule <smiles>CNC(C)Cc1ccc2OCOc2c1</smiles> is A member of the class of  benzodioxoles that is 1,3-benzodioxole substituted by a 2-(methylamino)propyl group at position 5. It has the role of neurotoxin. It is also related to or classified as amphetamines, benzodioxoles.
The molecule <smiles>CC(=O)Oc1ccccc1C(O)=O</smiles> is A member of the class of benzoic acids that is salicylic acid in which the hydrogen that is attached to the phenolic hydroxy group has been replaced by an acetoxy group. A non-steroidal anti-inflammatory drug with cyclooxygenase inhibitor activity. It has the role of geroprotector. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. It has the role of antipyretic. It has the role of prostaglandin antagonist. It has the role of anticoagulant. It has the role of platelet aggregation inhibitor. It has the role of cyclooxygenase 2 inhibitor. It has the role of cyclooxygenase 1 inhibitor. It has the role of teratogenic agent. It has the role of plant activator. It has the role of EC 1.1.1.188 (prostaglandin-F synthase) inhibitor. It has the role of drug allergen. Its functional parent is salicylic acid. It is a conjugate acid of acetylsalicylate. It is also related to or classified as phenyl acetates . It is also related to or classified as benzoic acids, salicylates.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CC3=CN=CN=C3)C)OC)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(5-pyrimidinylmethyl)-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>C=12CCC=3C=C(C=C(C3[C@H](C1N=CC(=C2)Br)C4CCN(CC4)C(=O)CC5CCN(CC5)C(N)=O)Br)Cl</smiles> is A 4-{2-[4-(3,10-dibromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl)piperidin-1-yl]-2-oxoethyl}piperidine-1-carboxamide that has R configuration. It is used as oral farnesyltransferase inhibitor. It has the role of antineoplastic agent. It has the role of EC 2.5.1.58 (protein farnesyltransferase) inhibitor. It is also related to or classified as 4-{2-[4-(3,10-dibromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl)piperidin-1-yl]-2-oxoethyl}piperidine-1-carboxamide .
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)C3=CC=C(C=C3)F)C)OC)C</smiles> is N-[(5R,6S,9R)-8-[(4-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-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>O1[C@](C[C@@H](O)[C@@H](O)C1C)(C2=C(O)C3=C(OC(C4=CC=C(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)C=C4)=CC3=O)C=C2O)[H]</smiles> is Rhamnellaflavoside A. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[C@@H]1([C@@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O</smiles> is a D-glucuronic acid in cyclic pyranose form. It has a role as an algal metabolite. It is a conjugate acid of a D-glucopyranuronate. It is an enantiomer of a L-glucopyranuronic acid.
The molecule <smiles>C[C@@H]1[C@@H]2CCC=C([C@]2(CC[C@]1(C)CC3=C(C(=CC(=O)C3=O)NCCS(=O)(=O)O)O)C)C</smiles> is a sesquiterpenoid isolated from the sponge Dysidea sp. that is 5-amino-2-hydroxy-3-methyl-1,4-benzoquinone in which one of the hydrogens of the methyl group is replaced by a 1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl group and one of the hydrogens attached to the nitrogen is replaced by a 2-sulfoethyl group. Dysidine selectively inhibits human synovial phospholipase A2 (EC 3.1.1.4) with an IC50 = 2.0 muM. It has a role as a metabolite and an EC 3.1.1.4 (phospholipase A2) inhibitor. It is a secondary amino compound, an organosulfonic acid, a sesquiterpenoid, a member of monohydroxy-1,4-benzoquinones and a member of octahydronaphthalenes.
The molecule <smiles>CCOC(=O)C1=CC2=C(C3=CC=CC=C3C=C2)OC1=O</smiles> is 2-oxo-3-benzo[h][1]benzopyrancarboxylic acid ethyl ester. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O=C(O)[C@@H](N(O)O)CCCCCCCCSC</smiles> is an N,N-dihydroxy-L-polyhomomethionine in which there are eight methylene groups between the alpha-carbon and sulfur atoms. It is a conjugate acid of N,N-dihydroxy-L-hexahomomethioninate.  It is also related to or classified as N,N-dihydroxyhexahomomethionine . It is also related to or classified as N,N-dihydroxy-L-polyhomomethionine.
The molecule <smiles>CCNC[C@@H]1[C@@H]([C@@H](N1C2=NC(=C(S2)C)C)CO)C3=CC=C(C=C3)C4=CCCC4</smiles> is [(2R,3S,4S)-3-[4-(1-cyclopentenyl)phenyl]-1-(4,5-dimethyl-2-thiazolyl)-4-(ethylaminomethyl)-2-azetidinyl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)COP([O-])([O-])=O)O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+]</smiles> is an organophosphate oxoanion that is the conjugate base of dihydrostreptomycin 3'alpha,6-bisphosphate arising from deprotonation of the phosphate OH groups and protonation of the guanidino and secondary amino groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>[H]C(C)=C([H])C#C</smiles> is an enyne that is pentane which carries a triple bond at position 1 and a double bond at position 3. It has the role of fungal metabolite. It has the role of human metabolite.     It is also related to or classified as terminal acetylenic compound . It is also related to or classified as volatile organic compound, acyclic olefin, acyclic acetylene, enyne.
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a cholestanoid that is (5alpha)-cholestane substituted by a beta-hydroxy group at position 3. It is a cholestanoid and a 3beta-hydroxy steroid. It derives from a hydride of a 5alpha-cholestane.
The molecule <smiles>C/C=C(\\C)/C(=O)O[C@@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]14CO[C@@]([C@H]4[C@]([C@@H]3O)(C)[C@@]56[C@@H]7C[C@H]([C@@]5(O6)C)[C@]8(C=CO[C@H]8O7)O)(C(=O)OC)O)C(=O)OC)OC(=O)C</smiles> is a member of the class of azadirachtin found in the neem tree, Azadirachta indica. It has a role as a plant metabolite. It is an azadirachtin and a methyl ester.
The molecule <smiles>COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1COc2ccccc2O1</smiles> is A member of the class of  quinazolines that is quinazoline substituted by an amino group at position 4, methoxy groups at positions 6 and 7 and a piperazin-1-yl group at position 2 which in turn is substituted by a 2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl group at position 4. An  antihypertensive agent, it is used in the treatment of high blood pressure. It has the role of antineoplastic agent. It has the role of vasodilator agent. It has the role of antihypertensive agent. It has the role of alpha-adrenergic antagonist. It has the role of antihyperplasia drug. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as quinazolines, N-acylpiperazine, N-arylpiperazine, benzodioxine, aromatic amine.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC</smiles> is 4-fluoro-N-[(4S,7R,8R)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-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>O=C([O-])[C@@H](N(O)O)CCCCCCCCSC</smiles> is an N,N-dihydroxy-L-polyhomomethioninate that is the conjugate base of N,N-dihydroxy-L-hexahomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as N,N-dihydroxyhexahomomethioninate . It is also related to or classified as N,N-dihydroxy-L-polyhomomethioninate.
The molecule <smiles>CC(C)=CC[C@]12O[C@H]1[C@H](O)C=C(C#CC(C)=C)[C@H]2O</smiles> is A member of the class of epoxides that is (1R,6S)-7-oxabicyclo[4.1.0]hept-3-ene substituted by 3-methylbut-2-en-1-yl, hydroxy, 2-methylbut-1-en-3-yn-4-yl, and hydroxy groups at positions 1, 2R, 3 and 5R. It is a meroterpenoid natural product synthesized by the Ascomycota fungus Biscogniauxia sp. It has the role of fungal metabolite. It is also related to or classified as secondary allylic alcohol . It is also related to or classified as diol . It is also related to or classified as epoxide .  It is also related to or classified as acetylenic compound . It is also related to or classified as secondary alcohol . It is also related to or classified as meroterpenoid, olefinic compound.
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC(=O)CCCCC=C</smiles> is A heptenoic acid with the double bond at position 6. It is also related to or classified as heptenoic acid.
The molecule <smiles>CCCCCCCCCCC1=CC=CO1</smiles> is A member of the class of furans that is furan in which the hydrogen at position 2 is replaced by a decyl group. It has the role of flavouring agent. It has the role of plant metabolite. It is also related to or classified as furans.
The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)[O-])O</smiles> is a (2S)-2-hydroxy monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of (S)-3-phenyllactic acid. It is a 3-phenyllactate and a (2S)-2-hydroxy monocarboxylic acid anion. It is a conjugate base of a (S)-3-phenyllactic acid. It is an enantiomer of a (R)-3-phenyllactate.
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)C4C(CCCC4=O)O)O</smiles> is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA; major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a 2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA.
The molecule <smiles>O=C(O)[C@@H](NO)CCCCCCCCSC</smiles> is an N-hydroxy-L-polyhomomethionine in which there are eight methylene groups between the alpha-carbon and sulfur atoms. It is a conjugate acid of N-hydroxy-L-hexahomomethioninate.  It is also related to or classified as N-hydroxyhexahomomethionine . It is also related to or classified as N-hydroxy-L-polyhomomethionine.
The molecule <smiles>CC(C)=CCCC([C@]1(CC[C@@]2(C)[C@@]3(CC[C@H](C)[C@@]3([C@@]12[H])[H])[H])[H])=C</smiles> is A diterpene that is produced by a multifunctional terpene synthase from Streptomyces xinghaiensis. It has the role of bacterial metabolite. It is also related to or classified as diterpene . It is also related to or classified as polycyclic olefin, tricyclic diterpenoid.
The molecule <smiles>CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6C)OC)O3)O)OC)OC</smiles> is a macrocycle that is oxyacanthan that is substituted by methoxy groups at positions 6, 6', and 7, methyl groups at positions 2 and 2', and a hydroxy group at the 12' position. It is a macrocycle, a member of isoquinolines, a tertiary amino compound, a member of phenols and a bisbenzylisoquinoline alkaloid. It derives from a hydride of an oxyacanthan.
The molecule <smiles>Cl.CN1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=C(Cl)C=C4</smiles> is this cocaine analog binds with high affinity to the dopamine transporter and blocks re-uptake of dopamine. It is also related to or classified as organic molecular entity.
The molecule <smiles>C=1(C=CC(=C2C1N=C3C(=N2)C=CC=C3C(=O)[O-])COC(=O)C(C)[NH3+])OC</smiles> is D-alanylgriseoluteic acid zwitterion. It has the role of antimicrobial agent. It is also related to or classified as amino-acid zwitterion, phenazines.
The molecule <smiles>C1=CC2=C(C=C1O)C(=CN2)C[C@H](C(=O)O)N</smiles> is the D-enantiomer of 5-hydroxytryptophan. It is a 5-hydroxytryptophan, a D-tryptophan derivative and a D-alpha-amino acid. It is an enantiomer of a 5-hydroxy-L-tryptophan.
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)C4=C(CCC(=O)C4)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 2-amino-5-oxocyclohex-1-enecarboxylic acid. It derives from a coenzyme A. It is a conjugate acid of a 2-amino-5-oxocyclohex-1-enecarbonyl-CoA(4-).
The molecule <smiles>OC(=O)Cc1ccc(O)c(Cl)c1</smiles> is A hydroxy monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 3-chloro-4-hydroxyphenyl group. It is a major chlorinated metabolite of chlorotyrosine. It has the role of mammalian metabolite. Its functional parent is acetic acid. It is also related to or classified as phenols . It is also related to or classified as hydroxy monocarboxylic acid, monochlorobenzenes.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)CC4=CC(=CC=C4)F</smiles> is N-[(5S,6R,9S)-8-[(3-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C([O-])[C@@H](NO)CCCCCCCCSC</smiles> is an N-hydroxy-L-polyhomomethioninate that is the conjugate base of N-hydroxy-L-hexahomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as N-hydroxyhexahomomethioninate . It is also related to or classified as N-hydroxy-L-polyhomomethioninate.
The molecule <smiles>[H][C@@]12C[C@@H](O)CN1C(=O)[C@@H](NC(=O)[C@]([H])(C[C@@H](O)[C@@H](O)NC(=O)[C@@H]1[C@@H](O)[C@@H](C)CN1C(=O)[C@@H](NC(=O)[C@@H](NC2=O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@H](O)CC(N)=O)NC(=O)CCCCCCCCCCCCC)[C@@H](C)O</smiles> is A cyclic hexapeptide echinocandin antibiotic with a myristoyl side chain. It is produced by a specific strain of Penicillium arenicola and exhibits antimycotic activity. It has the role of Penicillium metabolite. It is also related to or classified as homodetic cyclic peptide, echinocandin, antibiotic antifungal agent.
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)NCCCC[C@H]([NH3+])C([O-])=O</smiles> is an amino acid zwitterion obtained via transfer of a proton from the carboxy to the amino group of N(6)-acetyl-L-lysine; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>COC1=C(O)C2=C(N=C1C1=COC(=N1)C1=CC=CC=C1N)C(=O)N(S2)[C@@H](CO)C(=O)NC[C@@H](O)C(=O)N[C@H](CO)CC(C)C</smiles> is A polyketide-nonribosomal peptide with an isothiazolinone moiety found in Streptomyces sp. RKND-216. It has a strong selective activity against M. tuberculosis, with no cytotoxicity against mammalian cell lines. It has the role of antitubercular agent. It has the role of bacterial metabolite. It is also related to or classified as secondary carboxamide . It is also related to or classified as primary alcohol .  It is also related to or classified as polyketide .  It is also related to or classified as secondary alcohol . It is also related to or classified as anilines, aromatic ether, 1,3-oxazoles, thiazolopyridine.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCC[C@H](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 (3R,8Z,11Z,14Z)-3-hydroxyicosatrienoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,8Z,11Z,14Z)-3-hydroxyicosatrienoyl-CoA(4-).
The molecule <smiles>COC1=CC(=C2C(=C1)OC3=C(C2=O)C(=C(C=C3)O)O)O</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 2 and 8 and a methoxy group at position 6. It has been isolated from various species of the genus Swertia and has been found to exhibit antioxidant activities. It has a role as an antioxidant and a plant metabolite. It is a member of xanthones, a polyphenol and an aromatic ether.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(O)CCCC</smiles> is A secondary fatty alcohol that is hexacosane substituted by a hydroxy group at position 5. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as hexacosanol.
The molecule <smiles>O=C(O)[C@@H](N(O)O)CCCCCCCSC</smiles> is an N,N-dihydroxy-L-polyhomomethionine in which there are seven methylene groups between the alpha-carbon and sulfur atoms. It is a conjugate acid of N,N-dihydroxy-L-pentahomomethioninate.  It is also related to or classified as N,N-dihydroxypentahomomethionine . It is also related to or classified as N,N-dihydroxy-L-polyhomomethionine.
The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)CC4=CC=CC=C4</smiles> is (6R,7R,8S)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-4-(1-oxo-2-phenylethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.