mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)O[C@@H]6[C@H]([C@H](O[C@@H]([C@@H]6O)CO)O)NC(=O)C)CO)CO)O)CO)CO)O)CO)O)O</smiles> is a linear amino hexasaccharide comprising a (1->3), (1->4), (1->3), (1->4), (1->3) sequence of N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine and (at the reducing end) N-acetyl-alpha-D-galactosamine. It is an amino hexasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CCCCCCCCCCCC[C@@H](C)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 (2R)-2-methylacyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of (2R)-2-methyltetradecanoyl-CoA; major species at pH 7.3 It is a (2R)-2-methylacyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a (2R)-2-methyltetradecanoyl-CoA.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is dianion of ditrans,polycis-undecaprenyl phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a ditrans,polycis-undecaprenyl phosphate.
The molecule <smiles>CCOC(=O)C1=CC2=CC3=C(C=C2OC1=O)N(C(CC3C)(C)C)CCCC(=O)O</smiles> is a member of 7-aminocoumarins, a dicarboxylic acid monoester, an ethyl ester and an organic heterotricyclic compound. It has a role as a fluorochrome.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H](C(O1)O[C@@H]2[C@H]([C@H]([C@H](OC2O)CO)O)OC3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is any branched trisaccharide consisting of D-galactopyranose having an L-fucosyl residue at the 2-position and a D-galactosyl residue at the 3-position.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#7-CoA; major species at pH 7.3. It is a conjugate base of an oscr#7-CoA.
The molecule <smiles>C[C@@]12CC(=O)N[C@@]13C[C@H]4[C@H]([C@](C(=N4)C[C@@H]5[C@H]([C@@H]6CCC(=O)/C(=C/7\\[C@H]([C@@H](/C(=C/C(=N3)[C@H]2CCC(=O)O)/[N-]7)CC(=O)O)CCC(=O)O)/C6=N5)CC(=O)O)(C)CC(=O)N)CCC(=O)O.[Ni]</smiles> is a nickel tetrapyrrole found only in methanogenic Archaea. It is the prosthetic group of the enzyme methyl coenzyme M reductase which catalyses the release of methane in the final step of methanogenesis. It has a role as a prosthetic group and a cofactor. It is a conjugate acid of a coenzyme F430(5-).
The molecule <smiles>CS[C@@H]1[C@@H](N)[C@@H](O)[C@@H](O)[C@H]1O</smiles> is an amino cyclitol that is cyclopentane substituted by hydroxy groups at positions 1, 2 and 3, by an amino group at positon 4, and by a methylsulfanediyl group at position 5 (the 1R,2R,3R,4S,5R-stereoisomer). It is isolated from the soil bacterium Streptoverticillium verticillium. It has the role of EC 3.2.1.24 (alpha-mannosidase) inhibitor. It has the role of EC 3.2.1.114 (mannosyl-oligosaccharide 1,3-1,6-alpha-mannosidase) inhibitor. It has the role of bacterial metabolite.   It is also related to or classified as methyl sulfide . It is also related to or classified as triol, amino cyclitol.
The molecule <smiles>C1[C@@]2([C@@]([C@@]3([C@](C[C@H](OS(O)(=O)=O)CC3)(C1)[H])C)(CC[C@@]4([C@H](CC[C@@]24[H])OS(O)(=O)=O)C)[H])[H]</smiles> is an androstane sulfate that is 5alpha-androstan-3alpha,17beta-diol in which both hydroxy hydrogens have been replaced by sulfo groups. Its functional parent is 5alpha-androstane-3beta,17beta-diol. It is a conjugate acid of 5alpha-androstane-3alpha,17beta-diol disulfate anion. It is a conjugate acid of 5alpha-androstane-3alpha,17beta-diol disulfate(2-). It is also related to or classified as androstane sulfate.
The molecule <smiles>[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]</smiles> is A steroid that consists of androstane having double bonds at positions 1 and 4 and two keto groups at positions 3 and 17. It is also related to or classified as 17-oxo steroid . It is also related to or classified as 3-oxo-Delta(1) steroid . It is also related to or classified as 3-oxo-Delta(4) steroid .
The molecule <smiles>O(P(=O)(OCC[NH3+])[O-])C[C@H](O)COC(CCCCCCCC/C=C\CCCCCC)=O</smiles> is A 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-(10Z-heptadecenoyl)-sn-glycero-3-phosphoethanolamine. It is also related to or classified as 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion .
The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC=NC=C4</smiles> is (6S,7R,8S)-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-4-[oxo(pyridin-4-yl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@]12CCC(=O)C=C1[C@@H](C[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)O</smiles> is a C21-steroid that is cortisol bearing an additional hydroxy substituent at the 6beta-position. In humans, it is produced as a metabolite of cortisol by cytochrome p450-3A4 (CYP3A4, an important enzyme involved in the metabolism of a variety of exogenous and endogenous compounds) and can be used to detect moderate and potent CYP3A4 inhibition in vivo. It has a role as a mammalian metabolite, a human metabolite and a probe. It is a C21-steroid, a 6beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 21-hydroxy steroid, a 20-oxo steroid, a 17alpha-hydroxy steroid, an 11beta-hydroxy steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a cortisol.
The molecule <smiles>O=C1OC(CC=2C1=C(O)C3=C4C(=O)C5=C(OC=6C(OC)=CC=C(C6C5=O)OC)C(C4=CC=C3C2OC7OC(C(OC)C(C7OC)OC)C)=O)C</smiles> is 3-hydroxy-19,22-dimethoxy-7-methyl-10-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-6,17-dioxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,12,16(25),18,20,22-nonaene-5,15,24,26-tetrone. It is also related to or classified as glycoside . It is also related to or classified as benzochromenone.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CCCC(=O)N[C@@H](CCC(=O)N)C(=O)[O-]</smiles> is an N(2)-acyl-L-glutaminate resulting from the deprotonation of the carboxy group of N(2)-[4-(indol-3-yl)butanoyl]-L-glutamine. The major species at pH 7.3. It is a conjugate base of a N(2)-[4-(indol-3-yl)butanoyl]-L-glutamine.
The molecule <smiles>CC1=C(C(=[NH+]C1C=C)/C=C\\2/C(=C(/C(=C/C3=C(C(=C(N3)/C=C\\4/C(=C(C=[NH+]4)C=C)C)C)CCC(=O)[O-])/N2)CCC(=O)[O-])C)C=C</smiles> is an iminium betaine resulting from a transfer of two protons from the carboxy groups to the imino groups of anaerobilin; major species at pH 7.3. It is a tautomer of an anaerobilin.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 23 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
The molecule <smiles>[H+].O[C@@H](CC(=O)C([O-])=O)[C@@H](O)C([O-])=O</smiles> is A dicarboxylic acid monoanion obtained by removal of a proton from one of the carboxylic acid groups of 5-dehydro-4-deoxy-D-glucaric acid. Its functional parent is D-glucarate(1-). It is a conjugate acid of 5-dehydro-4-deoxy-D-glucarate(2-). It is also related to or classified as dicarboxylic acid monoanion.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine having palmitoyl (hexadecanoyl) as the acyl substituent. It has a role as a metabolite. It derives from a hexadecanoic acid.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=NC=CS3</smiles> is N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O</smiles> is a C-glycosyl compound that is isovitexin substituted at positions 4 and 7 by beta-glucosyl 6-O-sinapoylglucosyl residues respectively It has a role as a metabolite. It is a C-glycosyl compound, a monohydroxyflavone, a cinnamate ester, a glycosyloxyflavone and a beta-D-glucoside. It derives from a trans-sinapic acid and an isovitexin.
The molecule <smiles>[O-][Br](=O)(=O)=O</smiles> is A monovalent inorganic anion obtained by deprotonation of perbromic acid. It is also related to or classified as bromine oxoanion, monovalent inorganic anion.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OCC</smiles> is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of linoleic acid with the hydroxy group of ethanol. It has a role as a plant metabolite and an anti-inflammatory agent. It derives from a linoleic acid.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCC1=CNC2=C1C=C(C=C2)O</smiles> is an N-acylserotonin obtained by formal condensation of the carboxy group of arachidonic acid with the primary amino group of serotonin. It has a role as a human metabolite, a signalling molecule, an antioxidant, an anti-inflammatory agent, an anticonvulsant, a capsaicin receptor antagonist and an EC 3.5.1.99 (fatty acid amide hydrolase) inhibitor. It is a member of phenols and a N-acylserotonin. It derives from an arachidonic acid.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@@H](C(O2)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O)O</smiles> is a mannotriose that is D-mannopyranose in which the hydroxy groups at positions 2 and 6 have each been converted into the corresponding alpha-D-mannopyranoside. It derives from an alpha-D-Manp-(1->2)-D-Manp and an alpha-D-Manp-(1->6)-D-Manp.
The molecule <smiles>C1=CC(=C(C=C1C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> is an O-acyl carbohydrate that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen has been replaced by a 3,4-dihydroxybenzoyl group. It is an O-acyl carbohydrate, a benzoate ester, a beta-D-glucoside and a monosaccharide derivative. It derives from a 3,4-dihydroxybenzoic acid.
The molecule <smiles>CCCCCCCCCCCCOS(=O)(=O)[O-]</smiles> is an organosulfate oxoanion. It has a role as a xenobiotic. It is a conjugate base of a dodecyl hydrogen sulfate.
The molecule <smiles>O=C/1N[C@@H](C(=O)N\C1=C\C(C)C)C</smiles> is Brevibactin C. 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)C)[C@H](C)CO)C)CN(C)CC3CCCCC3</smiles> is (3S,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-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>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]</smiles> is an ultra-long-chain fatty acid anion that is the conjugate base of dotriacontanoic acid (lacceroic acid), obtained by deprotonation of the carboxy group. It is a straight-chain saturated fatty acid anion and an ultra-long-chain fatty acid anion. It derives from a 3-oxodotriacontanoyl-CoA(4-). It is a conjugate base of a dotriacontanoic acid.
The molecule <smiles>COCCNC(=O)C[C@@H]1CC[C@H]2[C@H](O1)COC[C@@H](CN2C(=O)C3=CC(=CC(=C3)Cl)Cl)O</smiles> is 2-[(3R,6aS,8S,10aS)-1-[(3,5-dichlorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-methoxyethyl)acetamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CC(=CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O)C</smiles> is an organic triphosphate formed by condensation between the gamma-phospho group of uridine 5'-triphosphate and prenol (gamma,gamma-dimethylallyl alcohol). It derives from an UTP and a prenol.
The molecule <smiles>C(CCCS)CCOP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N)O)O)O)O</smiles> is a myo-inositol monophosphate derivative consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having a 2-amino-2-deoxy-alpha-D-glucosyl residue at the 6-position. It is a 2-deoxy-alpha-D-glucoside and a myo-inositol monophosphate derivative. It derives from a myo-inositol.
The molecule <smiles>OI(=O)([O-])([O-])([O-])[O-]</smiles> is an orthoperiodate ion. It is a conjugate base of an orthoperiodate(3-). It is a conjugate acid of an orthoperiodate(5-).
The molecule <smiles>COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=C(CC[NH2+]2)C4=CC=CC=C4N3)C=C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O</smiles> is conjugate base of 3alpha(S)-strictosidine arising from protonation of the secondary amino group; major species at pH 7.3. It is a conjugate base of a 3alpha(S)-strictosidine.
The molecule <smiles>CC(C)NC(=O)N1CC2(C1)[C@H]([C@H](N2CCC(F)(F)F)CO)C3=CC=CC=C3</smiles> is (2S,3S)-2-(hydroxymethyl)-3-phenyl-N-propan-2-yl-1-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C[C@@H]1[C@@H](O1)C/C=C\\CCCC(=O)[O-]</smiles> is an 8,9-EET(1-) that is the conjugate base of (8S,9R)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (8S,9R)-EET. It is an enantiomer of an (8R,9S)-EET(1-).
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2O)O)CO)O)O)O)O)O</smiles> is a glycosylglucose consisting of alpha-D-galactopyranose and D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from a D-glucopyranose and an alpha-D-galactose.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=C4</smiles> is N-[(5R,6S,9R)-8-benzoyl-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-oxanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN=C1C=CC2=[NH+]C3=C(C=C(C=C3)N)SC2=C1.[Cl-]</smiles> is an organic chloride salt having 3-amino-7-(methylamino)phenothiazin-5-ium as the counterion. It has a role as a fluorochrome and a histological dye. It contains a 3-amino-7-(methylamino)phenothiazin-5-ium.
The molecule <smiles>C[C@@H]\\1C[C@@H](OC(=O)C[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C/C(=C1)/C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C</smiles> is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has a role as an actin polymerisation inhibitor, an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, a macrocycle and an organobromine compound.
The molecule <smiles>C1=CNC(=O)N=C1</smiles> is the hydroxypyrimidine that is pyrimidine mono-substituted at C-2 by a hydroxy group. It has a role as a Lewis base and an electron donor.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O</smiles> is a 2'-deoxyribonucleoside triphosphate oxoanion obtained from thymidine 5'-triphosphate by deprotonation of three of the four free triphosphate OH groups; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dTTP. It is a conjugate acid of a dTTP(4-).
The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])N)N</smiles> is the primary amino compound that is 1,2-phenylenediamine (o-phenylenediamine) substituted at the 4- (para-) position by a nitro group. It is a primary amino compound and a C-nitro compound. It derives from a 1,2-phenylenediamine.
The molecule <smiles>CC1=C(N2C(=C(C(=O)N2C1=O)C)CBr)C</smiles> is a pyrazolopyrazole that consists of 1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione bearing three methyl substituents at positions 2, 5 and 6 as well as a bromomethyl substituent at the 3-position. It has a role as a fluorochrome. It is an organobromine compound and a pyrazolopyrazole.
The molecule <smiles>C[C@@H]1CC[C@H]2[C@H](C1)C=C[C@@H]([C@@H]2CC[C@H](C[C@H](CC(=O)O)O)O)C</smiles> is a polyketide obtained by hydrolysis of the pyranone ring of dihydromonacolin L. It has a role as a Saccharomyces cerevisiae metabolite. It is a dihydroxy monocarboxylic acid, a carbobicyclic compound, a polyketide and a member of octahydronaphthalenes. It derives from a dihydromonacolin L. It is a conjugate acid of a dihydromonacolin L carboxylate.
The molecule <smiles>OC[C@@H]([C@H](C(C([O-])=O)(O)C(=O)[O-])O)O</smiles> is major species at pH 7.3. Its functional parent is L-lyxonate. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>C1[C@@]2([C@@]([C@@]3([C@](C[C@H](O)CC3)(C1)[H])C)(CC[C@@]4([C@H](CC[C@@]24[H])OS(O)(=O)=O)C)[H])[H]</smiles> is an androstane sulfate that is 5alpha-androstan-3alpha,17beta-diol in which the hydroxy hydrogen at position 17 has been replaced by a sulfo group. It is a conjugate acid of (3alpha,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate(1-).  It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as androstane sulfate.
The molecule <smiles>C1CCC(CC1)C(=O)N2CC3(C2)[C@H]([C@@H](N3C(=O)C4=CN=CC=C4)CO)C5=CC=CC=C5</smiles> is cyclohexyl-[(2R,3S)-2-(hydroxymethyl)-1-[oxo(3-pyridinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)N</smiles> is a tripeptide composed of L-tryptophan, L-alanine, and L-aspartic acid joined by a peptide linkage. It has a role as a metabolite. It derives from a L-tryptophan, a L-alanine and a L-aspartic acid.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F</smiles> is 1-[(3S,9R,10R)-9-[[(4-fluorophenyl)sulfonyl-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]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(CP(=O)(O)O)O</smiles> is a phosphonic acid consisting of propan-2-ol with the phospho group at the 1-position. It has a role as a mouse metabolite. It is a member of phosphonic acids and a secondary alcohol. It derives from a phosphonic acid.
The molecule <smiles>CC12C3C(C1N(C(=O)NC2=O)[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O)N(C(=O)N=C3N)[C@H]5C[C@@H]([C@H](O5)COP(=O)(O)O)O</smiles> is a cyclobutadipyrimidine bis(deoxyribonucleotide) obtained by formal cyclodimerisation of 2'-deoxycytidine 5'-monophosphate and thymidine 5'-monophosphate. It has a role as a Mycoplasma genitalium metabolite.
The molecule <smiles>C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C)OC</smiles> is LSM-14275. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)(C)C1=CN=C(O1)CSC2=CN=C(S2)NC(=O)C3CCOCC3</smiles> is a secondary carboxamide resulting from the formal condensation of the carboxy group of tetrahydro-2H-pyran-4-carboxylic acid with the amino group of 5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-amine. It is a CDK18 kinase inhibitor. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of 1,3-oxazoles, a member of 1,3-thiazoles, an organic sulfide, a secondary carboxamide and a member of oxanes.
The molecule <smiles>CS(=O)CCCCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is an alkylglucosinolic acid that is 1-thio-beta-D-glucose in which the anomeric sulfanyl hydrogen has been replaced by a 8-(methanesulfinyl)-N-(sulfooxy)octanimidoyl group. It has a role as a plant metabolite. It is a sulfoxide and a glucosinolic acid.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H](N([C@H]2CO)C(=O)C)CN(C(C)C)C(=O)COC</smiles> is LSM-40583. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)O</smiles> is a dimethoxyflavone that is kaempferol in which the hydroxy groups at position 4' and 7 have been replaced by methoxy groups. It is a component of bee glue and has been isolated from several plant species including Betula exilis, Zingiber mekongense and Alpinia flabellata. It has a role as an antioxidant and a plant metabolite. It is a dimethoxyflavone, a dihydroxyflavone and a member of flavonols. It derives from a kaempferol.
The molecule <smiles>CC(=O)N[C@@H](CO)[C@H]([C@@H]([C@@H](CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a glycosyl alditol derivative consisting of two alpha-D-mannopyranose residues and 2-acetamido-2-deoxy-D-glucitol joined in sequence by (1->2) and (1->3) glycosidic bonds. It is a glycosyl alditol derivative, a glycoside and a member of acetamides. It derives from a N-acetyl-D-glucosaminitol.
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)C(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)OC</smiles> is 1-[[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)NCCCCC[NH3+]</smiles> is an ammonium ion resulting from the protonation of the primary amino group of N-acetylcadaverine. The major microspecies at pH 7.3. It derives from a cadaverine(2+). It is a conjugate acid of a N-acetylcadaverine.
The molecule <smiles>C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-]</smiles> is a C-nitro compound that is nitrobenzene in which every hydrogen has been replaced by a chlorine. A fungicide used on a variety of crops, including cotton, rice and seed grains, it is no longer approved for use within the European Union. It has a role as an antifungal agrochemical. It is a C-nitro compound, a member of pentachlorobenzenes and an aromatic fungicide.
The molecule <smiles>[NH4+].O.O.O.O.O.O.[O-]P(=O)([O-])[O-].[Mg+2]</smiles> is a hydrate that is the hexahydrate form of ammonium magnesium phosphate. It is a constituent of urinary calculi. It has a role as a fertilizer. It is a hydrate and a phosphate mineral. It contains an ammonium magnesium phosphate.
The molecule <smiles>[197Au]</smiles> is the stable isotope of gold with relative atomic mass 196.966552, 100 atom percent natural abundance and nuclear spin 3/2.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=C4F</smiles> is N-[(5R,6S,9R)-8-[(2-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]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.