mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(C)([C@H](C(=O)O)N)S</smiles> is an optically active form of penicillamine having D-configuration. Pharmaceutical form (L-form is toxic) of chelating agent used to treat heavy metal poisoning. It has a role as a chelator, an antirheumatic drug and a drug allergen. It is a penicillamine and a non-proteinogenic alpha-amino acid. It is an enantiomer of a L-penicillamine.
The molecule <smiles>O=C(N)CCCCCCCCCCC/C=C\CCCCCCCC</smiles> is A primary fatty amide resulting from the formal condensation of the carboxy group of erucic acid with ammonia. It is commonly used as a slip additive in the plastic manufacturing industry. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of mammalian metabolite. It has the role of plant metabolite. It has the role of human metabolite. It has the role of rat metabolite. Its functional parent is erucic acid. It is also related to or classified as 13-docosenamide .
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=NC=C3)C</smiles> is 1-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. 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](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is cyanidin 3-O-(6-O-glucosyl-2-O-xylosylgalactoside). Its functional parent is cyanidin cation. It is a conjugate acid of cyanidin 3-O-(6-O-glucosyl-2-O-xylosylgalactoside) betaine. It is also related to or classified as xylosylgalactoside . It is also related to or classified as trisaccharide derivative.
The molecule <smiles>C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is an 3beta-sterol that is (22E)-ergosta-5,22-diene substituted by a hydroxy group at position 3beta. It is a phytosterol found in marine algae, fish, and rapeseed oil. It has a role as an EC 1.3.1.72 (Delta(24)-sterol reductase) inhibitor, a biomarker, a human metabolite, a plant metabolite, an animal metabolite, an algal metabolite, a sterol biosynthesis inhibitor and a marine metabolite. It is an ergostanoid, a 3beta-sterol and a member of phytosterols.
The molecule <smiles>C=12C3=C(C=4C=CC=CC4C5C3O5)C=C6C1C(=C(C=C6)C)CC2</smiles> is an organic heterohexacyclic compound that is 3-methylcholanthrene which has undergone epoxidation by the formal 1,2-addition of an oxygen atom to the double bond at the 11-12 position. It has the role of mutagen. Its functional parent is 3-methylcholanthrene. It is also related to or classified as epoxide . It is also related to or classified as organic heterohexacyclic compound.
The molecule <smiles>CN(C(C)=O)c1c(I)c(NC(C)=O)c(I)c(C(O)=O)c1I</smiles> is metrizoic acid. It has the role of radioopaque medium. It is also related to or classified as monocarboxylic acid.
The molecule <smiles>C[N+](C)(C)[C@@H](CC1=CC=CC=C1)C(=O)[O-]</smiles> is an L-phenylalanine derivative obtained by trimethylation of the amino function of L-phenylalanine. It is a phenylalanine betaine and a L-phenylalanine derivative. It is an enantiomer of a D-phenylalanine betaine.
The molecule <smiles>S1SC23N([C@@H]4[C@@H](O)[C@@H](O)CC([C@@H]4C2)=O)C(C15N([C@@H]6[C@@H](O)C=CC([C@H]6C5)=O)C3=O)=O</smiles> is Epicorazine C.  It is also related to or classified as organic disulfide .  It is also related to or classified as 2,5-diketopiperazines . It is also related to or classified as indoles, organic heteropentacyclic compound.
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)CC3=CC=C(C=C3)C(=O)O</smiles> is 4-[[[(3S,9R,10S)-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-methylamino]methyl]benzoic acid. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CCCCCCC/C=C/CC(O)=O)CCCC</smiles> is A hexadecenoic acid having a trans-double bond at the 3-position. It has the role of plant metabolite. It is also related to or classified as hexadecenoic acid.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(ccc2O)-c2[o+]c3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is cyanidin 3,3',5-tri-O-glucoside. Its functional parent is cyanidin cation. It is also related to or classified as 5-hydroxyanthocyanin O-beta-D-glucoside .
The molecule <smiles>CCCN(CCC)C[C@H]1CCCCN1CCNC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4</smiles> is a pyridobenzodiazepine that acts as a selective antagonist of the muscarinic acetylcholine receptors. It has a role as a muscarinic antagonist. It is a pyridobenzodiazepine, a member of ureas, a member of piperidines and a tertiary amino compound.
The molecule <smiles>[H][C@]12CCC(=O)C=C1C[C@@H](C)[C@]1([H])[C@]2([H])CC[C@@]2(C)[C@@]1([H])CC[C@]2(C)O</smiles> is an androgen that is nalandrone carrying two methyl substituents at positions 7alpha and 17. It has the role of anabolic agent. It has the role of androgen. It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as 3-oxo-Delta(4) steroid .
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,9R)-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>C12=CC=CC=C1C=C3C(=C2)C=4C=CC=CC4C5C3O5</smiles> is an arene epoxide that is tetraphene which has undergone 1,2 addition of an oxygen atom to the double bond at the 5-6 position. It has the role of mutagen. It is also related to or classified as arene epoxide, organic heteropentacyclic compound.
The molecule <smiles>CO[C@H](CO)[C@@H]1[C@@H]([C@@H](C[C@@](O1)(C(=O)[O-])OCC=C)O)O</smiles> is the carbohydrate acid derivative anion formed from (allyl 3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulopyranosid)onic acid by proton loss from the carboxy group. It is a conjugate base of an (allyl 3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulopyranosid)onic acid.
The molecule <smiles>O=C1O[C@H](CC=CC(=O)[C@@H](O)[C@@H](CC=CC=2C1=C(O)C=C(OC)C2)O)C</smiles> is Cochliomycin D. It is also related to or classified as macrolide . It is also related to or classified as resorcinols.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](NC[C@@H]([C@@H](CN(C2=O)C)OC)C)C</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-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>S(CC(NC(=O)C(N)C(O)C)C(O)=O)(O)(=O)=O</smiles> is A dipeptide resulting from the formal condensation of the carboxy group of threonine with the amino group of cysteic acid. Its functional parent is cysteic acid. Its functional parent is threonine.  It is also related to or classified as dipeptide . It is also related to or classified as amino sulfonic acid.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=C(C=C4)F</smiles> is 1-(4-fluorophenyl)-3-[(5S,6R,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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C(O)CCNC(=O)CC=1C=CC=CC1</smiles> is phenylacetyl-beta-alanine. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1[C@@H](N=C(S1)C2=NC3=C(S2)C=C(C=C3)OS(=O)(=O)O)C(=O)O</smiles> is a member of the class of benzothiazoles that is Photinus luciferin in which the phenolic hydroxy group has been replaced by a sulfo group. Enzymatic derivative of firefly luciferin produced by luciferin sulfotransferase (LST) from luciferin with 3'-phosphoadenosine-5'-phosphosulfate (PAPS) as co-substrate. Not a substrate for firefly luciferase. Likely the in-vivo storage form of luciferin. It has a role as an animal metabolite. It is a 1,3-thiazolemonocarboxylic acid, a member of benzothiazoles, an imidothioate and an aryl sulfate. It derives from a Photinus luciferin. It is a conjugate acid of a firefly D-sulfoluciferin(2-).
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=C(C=C3)F</smiles> is 1-[[(3S,9S,10S)-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]-3-(4-fluorophenyl)-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4CCCC4</smiles> is N-[(4S,7S,8R)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[Cu++].[O-]S([O-])(=O)=O</smiles> is A metal sulfate compound having copper(2+) as the metal ion. It has the role of sensitiser. It has the role of emetic. It has the role of fertilizer. It is also related to or classified as metal sulfate.
The molecule <smiles>[H+].CC(O)C([O-])=O.Cc1[nH]c(=O)c(cc1-c1ccncc1)C#N</smiles> is milrinone lactate. It has the role of vasodilator agent. It has the role of cardiotonic drug. It has the role of platelet aggregation inhibitor. It has the role of EC 3.1.4.17 (3',5'-cyclic-nucleotide phosphodiesterase) inhibitor. It is also related to or classified as lactate salt.
The molecule <smiles>CCN(C1=CC=CC=C1C)C(=O)/C=C/C</smiles> is an enamide resulting from the formal condensation of crotonic acid with N-ethyl-2-methylaniline. A colourless or pale yellow oily liquid, it is used in the treatment of pruritus (itching) by producing a counter-irritation: as it evaporates from the skin, it produces a cooling effect that diverts attention away from the itching. It has also been used as an acaricide in the treatment of scabies, though more effective drugs are usually preferred. It has a role as an antipruritic drug and a scabicide. It is an enamide and a tertiary carboxamide.
The molecule <smiles>C(N[C@H](C(N[C@H](C(=O)C(NC(C)C)=O)C[C@@]1(CCNC1=O)[H])=O)CC(C)C)([C@@H](NC(OCC2=CC=CC=C2)=O)CC3=C4C(=CC=C3)C=CC=C4)=O</smiles> is Benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate. It has the role of anticoronaviral agent. It is also related to or classified as dipeptide .
The molecule <smiles>O=C(O)C(N)CC=1C=CC=C(C1)C(=O)C</smiles> is the L-enantiomer of 3-acetylphenylalanine. It is also related to or classified as 3-acetylphenylalanine . It is also related to or classified as L-phenylalanine derivative.
The molecule <smiles>O=C1N(O)[C@H](C(=O)N[C@H]1CCCNC(=O)/C=C(/CCO)\C)CCCN(O)C(=O)C</smiles> is (E)-N-[3-[(2S,5S)-5-[3-[acetyl(hydroxy)amino]propyl]-4-hydroxy-3,6-dioxopiperazin-2-yl]propyl]-5-hydroxy-3-methylpent-2-enamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O)N)O</smiles> is a tripeptide composed of L-threonine, L-aspartic acid, and glycine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-threonine, a L-aspartic acid and a glycine.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC</smiles> is N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(N[C@H](C(N[C@H](\C=C\C(=O)OCC)C[C@H]1C(NCC1)=O)=O)CC2=CC=CC=C2)([C@@H](NC(=O)OCC3=CC=CC=C3)C(C)C)=O</smiles> is Ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate. It has the role of anticoronaviral agent. It is also related to or classified as dipeptide .
The molecule <smiles>O1C2=C(C(CC1(C3=CC=CC=C3)O)=O)C(=CC(=C2)O)O</smiles> is A trihydroxyflavanone carrying the hydroxy groups at positions 2,5 and 7. It is also related to or classified as 2-hydroxyflavanones . It is also related to or classified as trihydroxyflavanone.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3CCC3)C</smiles> is N-[(4R,7S,8R)-5-[cyclobutyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCNc1nc(Cl)nc(NC(C)(C)C#N)n1</smiles> is A chloro-1,3,5-triazine that is 2-chloro-1,3,5-triazine substituted by an ethyl amino and a (2-cyanopropan-2-yl)amino group at positions 6 and 4 respectively. It has the role of herbicide. It has the role of xenobiotic. It has the role of environmental contaminant. It is also related to or classified as chloro-1,3,5-triazine, 1,3,5-triazinylamino nitrile.
The molecule <smiles>C1=CC(=CC=C1[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> is a beta-D-glucoside consisting of (R)-prunasin carrying a hydroxy substituent at position 4 on the phenyl ring. It is a beta-D-glucoside and a nitrile. It derives from a (R)-prunasin.
The molecule <smiles>O=C1C2=C(O)C=CC=C2C(=O)[C@@]34[C@@]1(O3)[C@@H](O[C@H](C4)CC(=O)O)C</smiles> is Nanaomycin E. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O1C2=C(C(C[C@@]1(C3=CC=CC=C3)O)=O)C(=CC(=C2)O)O</smiles> is A 2,5,7-trihydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one that has (R) configuration. It is also related to or classified as 2,5,7-trihydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one .
The molecule <smiles>CC1=CC(=O)C2=C(O1)C=C3C(=C2OC)C=CO3</smiles> is a furanochromone that is furo[3,2-g]chromen-5-one which is substituted at positions 4 and 7 by methoxy and methyl groups, respectively. Found in the toothpick-plant, Ammi visnaga. It has a role as a phytotoxin, an EC 1.1.1.37 (malate dehydrogenase) inhibitor, a vasodilator agent, an antihypertensive agent, an anti-inflammatory agent and a plant metabolite. It is a furanochromone, an aromatic ether and a polyketide.
The molecule <smiles>O=C(NC(C(O)C(O)CCO)CNC1=NCC(N1)C(O)(C=O)CN)CC(N)CCCN</smiles> is Roseothricin (H-277). Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O1C2=C(C(CC1(C3=CC=C(C=C3)O)O)=O)C(=CC(=C2)O)O</smiles> is A tetrahydroxyflavanone carrying the hydroxy groups at positions 2, 4', 5 and 7. It has the role of plant metabolite. It is also related to or classified as 2-hydroxyflavanones . It is also related to or classified as tetrahydroxyflavanone.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is an amino trisaccharide consisting of two alpha-D-mannopyranose residues and a 2-acetamido-2-deoxy-D-glucopyranose residue joined in sequence by (1->2) and (1->3) glycosidic bonds. It is a member of acetamides and an amino trisaccharide. It derives from an alpha-D-Manp-(1->2)-alpha-D-Manp.
The molecule <smiles>C1=CC=CC(C[C@@H](C[C@@H]([C@@H](NC(=O)COC=2C(=CC=CC2C)C)CC3=CC=CC=C3)O)NC(=O)[C@H](C(C)C)N4CCCNC4=O)=C1.[C@H](CC1=CC=CC=C1)(C[C@@H]([C@H](CC2=CC=CC=C2)NC(OCC3=CN=CS3)=O)O)NC([C@@H](NC(N(CC=4N=C(C(C)C)SC4)C)=O)C(C)C)=O</smiles> is A mixture containing lopinavir and ritonavir. It is a prescription medicine that is used with other antiretroviral medicines to treat Human Immunodeficiency Virus-1 (HIV-1) infection in adults and children 14 days of age and older. It has the role of anticoronaviral agent. It has the role of HIV protease inhibitor. It has the role of antiviral drug. It is also related to or classified as mixture.
The molecule <smiles>O1C2=C(C(C[C@@]1(C3=CC=C(C=C3)O)O)=O)C(=CC(=C2)O)O</smiles> is A 2,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one that has (R) configuration. It has the role of plant metabolite. Its functional parent is (R)-naringenin. It is also related to or classified as 2,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one .
The molecule <smiles>[Cl-].CC(C)[NH2+]CC(O)COc1cc(C)c(OC(C)=O)c(C)c1C</smiles> is the hydrochloride salt of metipranolol. A non-cardioselective beta-blocker, it is used to lower intra-ocular pressure in the management of open-angle glaucoma. It has the role of beta-adrenergic antagonist. It has the role of antihypertensive agent. It has the role of anti-arrhythmia drug. It has the role of antiglaucoma drug. It is also related to or classified as organic chloride salt.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as octadecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine(1-).
The molecule <smiles>[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)CSCC#N)OC)C(O)=O</smiles> is A second-generation cephalosporin antibiotic having N(1)-methyltetrazol-5-ylthiomethyl, {[(cyanomethyl)sulfanyl]acetyl}amino and methoxy side-groups at positions 3, 7beta and 7alpha respectively of the parent cephem bicyclic structure. It has the role of antibacterial drug. It is a conjugate acid of cefmetazole(1-). It is also related to or classified as cephalosporin .
The molecule <smiles>O1C2=C(C(CC1(C3=CC(=C(C=C3)O)O)O)=O)C(=CC(=C2)O)O</smiles> is A pentahydroxyflavanone carrying the hydroxy groups at positions 2,3', 4', 5 and 7. It is also related to or classified as 2-hydroxyflavanones . It is also related to or classified as pentahydroxyflavanone .
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3CCOCC3)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-5-(4-oxanylmethyl)-11-oxo-2-oxa-5,10-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>O=C(O)C1=NC=C(O)C=C1</smiles> is 5-hydroxypicolinic acid. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>CC1(C=CC2=C(O1)C=C(C3=C2OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C=C5)O)O)O)C</smiles> is a glycosyloxyflavone that is 5,3',4'-trihydroxyflavone substituted by a beta-D-glucopyranosyloxy group at position 3 and a 2'',2''-dimethylpyrano ring fused across positions 7 and 8. Isolated from the leaves of Salix matsudana, it acts as a cyclooxygenase 2 inhibitor. It has a role as a metabolite and a cyclooxygenase 2 inhibitor. It is an extended flavonoid, a glycosyloxyflavone, a trihydroxyflavone, a beta-D-glucoside, a monosaccharide derivative and a pyranochromane.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> is N-[[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3CCC3)C</smiles> is N-[(4S,7R,8R)-5-[cyclobutyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1C2=C(C(C[C@@]1(C3=CC(=C(C=C3)O)O)O)=O)C(=CC(=C2)O)O</smiles> is A 2-(3,4-dihydroxyphenyl)-2,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one that has (R) configuration. It is also related to or classified as 2-(3,4-dihydroxyphenyl)-2,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one .
The molecule <smiles>O=C(O)C(N)CC=1C=CC=C(C1)CC=C</smiles> is an L-phenylalanine derivative that is L-phenylalanine substituted by an allyl group at position 3 of the phenyl ring. It is also related to or classified as alkenylbenzene, L-phenylalanine derivative.
The molecule <smiles>CCCCCCCCCCCCC/C=C/C(=O)[C@H](CO)N</smiles> is a sphingoid that is the 3-keto analogue of sphingosine. It is an amino alcohol, an enone, a beta-hydroxy ketone and a sphingoid. It derives from a sphing-4-enine and a sphingosine.
The molecule <smiles>O=C(O)CCCCCCC=[C@@]=CC#CC#CCCC</smiles> is Phomallenic acid B. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>C1(C)(C)C(\C=C\C(=C\C=C\C(CCO)C)\C)=C(C)C=CC1</smiles> is A retinoid that is all-trans-3,4-didehydroretinol in which the double bond alpha- to the the terminal hydroxy group has been reduced to a single bond. Its functional parent is all-trans-3,4-didehydroretinol. It is also related to or classified as primary alcohol . It is also related to or classified as retinoid .
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)C(F)(F)F</smiles> is A fatty acid derivative that is arachidonic acid in which the OH part of the carboxy group has been replaced by a trifluoromethyl group. It has the role of EC 3.1.1.4 (phospholipase A2) inhibitor. Its functional parent is arachidonic acid. It is also related to or classified as ketone . It is also related to or classified as organofluorine compound . It is also related to or classified as fatty acid derivative, olefinic compound.
The molecule <smiles>CN(C1=CC=CC(=C1F)C(=O)NC2=C(C=C(C=C2Br)C(C(F)(F)F)(C(F)(F)F)F)C(F)(F)F)C(=O)C3=CC=CC=C3</smiles> is a benzamide obtained by formal condensation of the carboxy group of 3-[benzoyl(methyl)amino]-2-fluorobenzoic acid with the amino group of 2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)aniline. An insecticide that exhibits high larvicidal activity against Spodoptera litura and is effective against pests with resistance to cyclodienes and fipronil It has a role as an agrochemical and a GABA antagonist. It is a member of benzamides, a member of monofluorobenzenes, an organofluorine insecticide, a member of bromobenzenes and a member of (trifluoromethyl)benzenes.
The molecule <smiles>BrCC[C@H]1C(=O)N[C@@]2([C@]1(OC2=O)C)[C@@H](O)[C@@H]3C=CCCC3</smiles> is Bromosalinosporamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N)[C@H](C)CO)C)CNC</smiles> is (3S,9S,10S)-16-amino-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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=CC4=CC=CC=C43</smiles> is 1-[[(3R,9R,10S)-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-(1-naphthalenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.