mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H](CC(=O)NC(=O)C1=CN(C(=CC1=O)CC2=CC=CC=C2)C3=CC=CC=C3)C(=O)O</smiles> is a member of the class of 4-pyridones that is nigerone B in which the nitrogen of the carboxamide has been acylated by a (3S)-3-carboxybutanoyl group. It has been isolated from Aspergillus niger ATCC 1015. It has a role as an Aspergillus metabolite. It is a dicarboximide, a monocarboxylic acid, a member of 4-pyridones and a biaryl. It derives from a nygerone B.
The molecule <smiles>O=C(NC1CCCC1)C2(N(C(=O)CN3N=NC=4C3=CC=CC4)C5=CC=C(OC)C=C5)CCCCC2</smiles> is 1-(N-[2-(Benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclopentylcyclohexane-1-carboxamide. It has the role of anticoronaviral agent. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=CC(=CC=C1COC(=O)CCCC(=O)NCC(=O)O)[N+](=O)[O-]</smiles> is a glycine derivative whose structure comprises a glycine core carrying an N-[5-(p-nitrobenzyloxy)-5-oxopentanoyl] substituent. It is a glycine derivative, a C-nitro compound and a carboxylic ester.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)OCC2=CC=CC=C2)O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O</smiles> is a glycosylxylose derivative that is beta-D-Gal-(1->4)-beta-D-Xyl in which the anomeric hydroxy hydrogen has been replaced by a benzyl group. It is a glycosylxylose derivative and a glycoside.
The molecule <smiles>C1CCN2[C@H](CNC1)[C@H]([C@H]2CO)C3=CC=C(C=C3)Br</smiles> is [(8S,9R,10S)-9-(4-bromophenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO</smiles> is (8S,9S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC(=O)C1=NCCCC1</smiles> is 1-piperideine-2-carboxylic acid. It is a conjugate acid of 1-piperideine-2-carboxylate. It is also related to or classified as piperidinemonocarboxylic acid.
The molecule <smiles>C1CCC(C1)C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@@H]3CO)S(=O)(=O)C5=CC=CC=C5</smiles> is [(8S,9S,10S)-6-(benzenesulfonyl)-9-[4-(2-cyclopentylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
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=CC=CC=C3OC</smiles> is 2-methoxy-N-[(4R,7S,8R)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CC(=C2C(=C1)O[C@]3([C@H](CC[C@@H]([C@@]3(C2=O)O)O)O)C)O</smiles> is a member of phenols and a tertiary alcohol. It has a role as a metabolite and an antibacterial agent.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3CC3)[C@H](C)CO</smiles> is N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=CC2=C(C=C1)C(=CN2)C3=NC=CS3</smiles> is an indole phytoalexin that is camalexin in which the hydrogen at position 6 on the indole fragment has been replaced by a methoxy group. It has a role as an Arabidopsis thaliana metabolite. It is an aromatic ether, a member of 1,3-thiazoles and an indole phytoalexin. It derives from a camalexin.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](C(=O)N[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H]([C@H](CCCCCCCCCCCCCC)O)O)O)O</smiles> is a ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a N-(2,3-dihydroxyhexacosanoyl)-(4S)-hydroxysphinganine. It is a conjugate acid of an Ins-1-P-Cer(t18:0/2,3-OH-26:0)(1-).
The molecule <smiles>[C@H](CSCC)(C(O)=O)N</smiles> is A S-alkyl-L-cysteine that is L-cysteine in which the hydrogen of the thiol group is substituted by an ethyl group. It has the role of antitubercular agent. It is also related to or classified as S-alkyl-L-cysteine .
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC3=C(C2=O)C(O)=C(OC)C(O)=C3)C4=CC(OC)=C(O)C=C4)CO[C@@H]5O[C@H]([C@@H](O)[C@H](O)[C@H]5OC(=O)/C=C/C6=CC=C(O)C=C6)CO)[C@@H]7OC[C@@](O)([C@H]7O)CO</smiles> is Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside]. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OC3=CC4=CC=CC=C4C=C3)N=N2)[C@H](C)CO</smiles> is N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid 2-naphthalenyl ester. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC[C@@H](O)CC(=O)C([O-])=O</smiles> is 2-dehydro-3-deoxy-D-arabinonate. Its functional parent is D-arabinonate. It is also related to or classified as ketoaldonate . It is also related to or classified as arabinonates.
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C(=O)[O-])O)C)C</smiles> is a steroid acid anion that is the conjugate base of 3beta-hydroxy-5alpha-cholest-8-ene-4alpha-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 3beta-hydroxy-5alpha-cholest-8-ene-4alpha-carboxylic acid. It is a tautomer of a 4alpha-carboxy-5alpha-cholest-7-en-3beta-ol(1-).
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC(=NC=C3)N4CCOCC4)[C@@H](C)CO</smiles> is 1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[2-(4-morpholinyl)-4-pyridinyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=C(C=CC(=C1)[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC=C(C=C4)O)O</smiles> is a lignane that is the demethoxy derivative of (-)-pinoresinol. Isolated from Balanophora abbreviata, it exhibits inhibitory activity against nitric oxide synthase. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a plant metabolite. It is a furofuran, a polyphenol, an aromatic ether and a lignan. It derives from a (-)-pinoresinol.
The molecule <smiles>CN1[C@@H](C[C@H](C1=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C3=CN=CC=C3</smiles> is a beta-D-glucosiduronic acid that is trans-3-hydroxycotinine in which the hydroxy hydrogen is replaced by a beta-D-glucuronyl residue. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is a beta-D-glucosiduronic acid, a member of pyridines and a member of pyrrolidin-2-ones. It derives from a trans-3-hydroxycotinine. It is a conjugate acid of a trans-3-hydroxycotinine beta-D-glucuronide(1-).
The molecule <smiles>COC1=CC=CC=C1C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)C(=O)C5CCC5</smiles> is cyclobutyl-[(8R,9R,10S)-10-(hydroxymethyl)-9-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)COC(=O)C)[C@@H]5OC[C@@](O)([C@H]5O)CO</smiles> is 6''-Acetylapiin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C=1(Cl)C(C2SCC(N2C=3N=C(C=C(N3)C4=CC=CC=C4)C(F)(F)F)=O)=C(C=CC1)Cl</smiles> is 2-(2,6-Dichlorophenyl)-3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]thiazolidin-4-one. It has the role of anticoronaviral agent. It is also related to or classified as pyrimidines.
The molecule <smiles>FC=1C(N2C(=O)/C(/C(=O)NC2=O)=C/C=3C=4C(NC3)=CC=CC4)=CC=CC1</smiles> is CHEMBL1465537. It has the role of anticoronaviral agent. It is also related to or classified as indoles.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(O)=C(C=C2)C(=O)/C=C/C3=CC=C(O)C=C3)CO</smiles> is Neoisoliquiritin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CCC3=CC=CC=C3</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCC(C(=O)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a 2-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-carboxymyristic acid. It is a conjugate acid of a 2-carboxymyristoyl-CoA(5-).
The molecule <smiles>CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC(=O)C[C@@]4(CC3)C)C)C</smiles> is a limonoid that is azadiradione in which the furanyl group at position 17 is replaced by a hydrogen. It has been isolated from Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is an acetate ester, a cyclic terpene ketone, a limonoid and a tetracyclic triterpenoid. It derives from an azadiradione.
The molecule <smiles>C1=C(NC(=O)N=C1)C2C(C(=NC(=O)N2)N)N</smiles> is a member of the class of pyrimidones that is 1,2-dihydropyrimidin-2-one in which the hydrogen at position 4 is replaced by a 5,6-diamino-2-oxo-2,3,4,5-tetrahydropyrimidin-4-yl group. It has a role as a Mycoplasma genitalium metabolite. It is a pyrimidone, a ring assembly and an aminopyrimidine.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OCC(C)C)[C@H](C)CO</smiles> is N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid 2-methylpropyl ester. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(C=C(C=C1)C2=CSC3=C2C(=O)N(C=N3)CC#N)C</smiles> is 2-[5-(3,4-dimethylphenyl)-4-oxo-3-thieno[2,3-d]pyrimidinyl]acetonitrile. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z,14Z,17Z)-icosatrienoic acid. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from an all-cis-icosa-11,14,17-trienoic acid. It is a conjugate acid of an (11Z,14Z,17Z)-icosatrienoyl-CoA(4-).
The molecule <smiles>CC(C)(/C=C\\C1=C2C(=C(C=C1O)OC)C(=O)C[C@H](O2)C3=CC=C(C=C3)O)O</smiles> is a monomethoxyflavanone that is (2S)-flavanone substituted by a methoxy group at position 5, hydroxy groups at positions 7 and 4' and a 3-hydroxy-3-methylbut-1-en-1-yl group at position 8. It has been isolated from the aerial parts of Tephrosia candida. It has a role as a metabolite and a plant metabolite. It is a dihydroxyflavanone, a monomethoxyflavanone, a tertiary alcohol and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.
The molecule <smiles>CC[C@]12C[C@@](C3=NC4=C([C@]35[C@H]1[NH+](CC5)CC=C2)C=CC(=C4)OC)(C(=O)OC)O</smiles> is an indole alkaloid cation that is the conjugate acid of (3R)-1,2-didehydro-3-hydroxy-16-methoxy-2,3-dihydrotabersonine, obtained by protonation of the tertiary amino group. Major species at pH 7.3. It is a conjugate acid of a (3R)-1,2-didehydro-3-hydroxy-16-methoxy-2,3-dihydrotabersonine.
The molecule <smiles>[O-]C(=O)c1cc(=O)[nH]c2ccccc12</smiles> is conjugate base of 2-oxo-1,2-dihydroquinoline-4-carboxylic acid. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C1=CC=C2C(=C1)C(=CC=C2Cl)OCCN3C=CN=C3</smiles> is 1-[2-[(4-chloro-1-naphthalenyl)oxy]ethyl]imidazole.  It is also related to or classified as organochlorine compound . It is also related to or classified as naphthalenes.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC(=NC=C3)N4CCOCC4)N=N2)[C@H](C)CO</smiles> is 1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[2-(4-morpholinyl)-4-pyridinyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CCCCC(=O)O)CCCC(=O)O</smiles> is an alpha,omega-dicarboxylic acid that is the 1,8-dicarboxy derivative of octane. It has a role as a human metabolite and a plant metabolite. It is a conjugate acid of a sebacate(2-) and a sebacate. It derives from a hydride of a decane.
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)COS(=O)(=O)O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)C(=O)O</smiles> is a heparin hexasaccharide 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, beta-D-glucopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose connected in sequence by 1->4 linkages. Sequence: DUAp2S(1-4)-a-D-GlcNp2S6S (1-4)-a-L-IdoAp2S(1-4)-a-D-GlcNp2S6S(1-4)-b-D-GlcAp(1-4)-a-D-GlcNp2S6S. It is a heparin hexasaccharide, an amino hexasaccharide and an oligosaccharide sulfate.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialotriaosylceramide consisting of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/24:0). It has a role as a mouse metabolite. It derives from a tetracosanoic acid.
The molecule <smiles>O1[C@H]([C@@H](O)[C@H](O)C1O)[C@@H](O)CO</smiles> is the furanose form of L-glucose. It is also related to or classified as L-glucose .
The molecule <smiles>OC(=O)C1=NCCC1</smiles> is the product resulting from formal oxidation of DL-proline by loss of hydrogen from the nitrogen and from the carbon alpha to the carboxylic acid, with the formation of a C=N bond. It is a conjugate acid of 1-pyrroline-2-carboxylate. It is also related to or classified as 1-pyrrolinecarboxylic acid.
The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@H]1O)[C@H](O)C</smiles> is A D-fucofuranose that has alpha configuration at the anomeric centre. It is also related to or classified as D-fucofuranose .
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)NC3CCCCC3</smiles> is N-[(3R,9R,10R)-9-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-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-16-yl]-4,4,4-trifluorobutanamide. 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=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C</smiles> is N-[(5R,6S,9S)-8-[2-(dimethylamino)-1-oxoethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(C[C@@H](C(=O)O)N)CN</smiles> is an optically active form of ornithine having L-configuration. It has a role as a hepatoprotective agent, an algal metabolite and a mouse metabolite. It is an ornithine and a non-proteinogenic L-alpha-amino acid. It is a conjugate base of a L-ornithinium(1+). It is a conjugate acid of a L-ornithinate. It is an enantiomer of a D-ornithine.
The molecule <smiles>C[C@H]([C@@H](C)O)O</smiles> is the (R,R) diastereoisomer of butane-2,3-diol. It has a role as a Saccharomyces cerevisiae metabolite. It is an enantiomer of a (S,S)-butane-2,3-diol.
The molecule <smiles>CC(C)(C)NC1=NC(=NC(=N1)N)SC</smiles> is a diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine substituted by a methylsulfanyl group at position 6 and a tert-buty group at the amino nitrogen atom. It has a role as an antifouling biocide and a marine xenobiotic metabolite. It is a diamino-1,3,5-triazine and an organic sulfide. It derives from a hydride of a 1,3,5-triazine.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=C(ON=C3C)C)[C@@H](C)CO</smiles> is 3-(3,5-dimethyl-4-isoxazolyl)-1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-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)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-[(4S,7S,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>C12C3C(C1NC(=O)N=C2N)NC(=O)N=C3N</smiles> is a member of the class of cyclobutadipyrimidines that is 1,4a,4b,8,8a,8b-hexahydrocyclobuta[1,2-d:4,3-d']dipyrimidine-2,7-dione carrying two additional amino substituents at positions 4 and 5. It has a role as a Mycoplasma genitalium metabolite.
The molecule <smiles>CCCCCCCCCCCCCCC(C(=O)[O-])C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 2-carboxyacyl CoA(5-) arising from deprotonation of phosphate, diphosphate and carboxylic acid functions of 2-carboxypalmitoyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-carboxypalmitoyl-CoA.
The molecule <smiles>C1=CC=CC=C1</smiles> is a six-carbon aromatic annulene in which each carbon atom donates one of its two 2p electrons into a delocalised pi system. A toxic, flammable liquid byproduct of coal distillation, it is used as an industrial solvent. Benzene is a carcinogen that also damages bone marrow and the central nervous system. It has a role as a non-polar solvent, a carcinogenic agent and an environmental contaminant. It is an aromatic annulene, a volatile organic compound and a member of benzenes.
The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H]1NC(=O)C)CO)[C@@H]3[C@@H](NC(=O)C)[C@H](O[C@@H]([C@@H]3O)CO)O</smiles> is an amino trisaccharide consisting of beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-alpha-D-galactopyranose residues joined in sequence by (1->3) glycosidic bonds. Its functional parent is beta-D-Galp-(1->3)-beta-D-GlcpNAc. Its functional parent is beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc. It is also related to or classified as acetamides, amino trisaccharide.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-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-16-yl]-3-(4-methoxyphenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CC(=O)N[C@@H](COCC2=CN(C1)N=N2)CC3=CC=CC=C3</smiles> is (7R)-7-(phenylmethyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-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]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CN=C3</smiles> is 2-methoxy-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C/C(=C/1\\CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(O)O)O</smiles> is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 20-methyl-3-oxopregna-4,17-dien-21-oic acid. It is a conjugate acid of a 20-methyl-3-oxopregna-4,17-dien-21-oyl-CoA(4-).
The molecule <smiles>CC=CC1=CC=C2[C@@H]3[C@@H]([C@H]([C@@H](N3C(=O)C4=CC=C(C=C4)F)CN2C1=O)CO)C(=O)N(C)C</smiles> is LSM-14578. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C</smiles> is a glycoalkaloid poison found in species of the nightshade family (Solanaceae), such as the potato (Solanum tuberosum). It is a trisccharide derivative of solanidine [(22beta)-solanid-5-en-3beta-ol]. It has a role as a phytotoxin, an antineoplastic agent, an apoptosis inducer and a plant metabolite. It is a steroid saponin, a trisaccharide derivative and an organic heterohexacyclic compound. It derives from a solanidine.
The molecule <smiles>CC1=CC[C@H]([C@]([C@H]1CC[C@H]2C(=C)CC[C@H]([C@]2(C)CCC(=O)O)C(=C)C)(C)CCC(=O)O)C(=C)C</smiles> is a triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has a role as a plant metabolite. It is a triterpenoid and a dicarboxylic acid.
The molecule <smiles>C12=CC=CC=C2N=C(N=C1NCC3=C(ON=C3C)C)CO</smiles> is A quinazoline carrying a hydroxymethyl substituent at C-2 and a [(3,5-dimethyl-1,2-oxazol-4-yl)methyl]amino group at C-4. One of a series of mucosal-associated invariant T (MAIT) cell agonists. It has the role of MAIT cell agonist. It is also related to or classified as quinazolines.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)N=N2)[C@@H](C)CO</smiles> is N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)(O)C(O)CO</smiles> is A triol that consists of 3,7,11,15-tetramethylhexadecane bearing three hydroxy substituents at positions 1, 2 and 3. It is also related to or classified as triol.
The molecule <smiles>CC/C=C\\C[C@H]1/C(=C\\C=C/C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)/O1</smiles> is a polyunsaturated fatty acid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid having an epoxy group across positions 16 and 17. It is an epoxy fatty acid, a long-chain fatty acid and a polyunsaturated fatty acid.