mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=C(C=C4)F</smiles> is N-[(4R,7R,8S)-5-[(4-fluorophenyl)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]cyclopentanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H](C(=O)O)N)NC(=O)C)O)O)O</smiles> is the L-alpha-amino acid that is N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosamine linked via an alpha glycosidic bond to the O at position 3 of L-serine. It is a L-serine derivative and a non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CC1=C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)CC1=O</smiles> is Stenbolone. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C[C@H](CCCC(C)CCCC(C)CCCC(C)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 multi-methyl-branched fatty acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of (2R)-pristanoyl-CoA; major species at pH 7.3 It is a conjugate base of a (2R)-pristanoyl-CoA.
The molecule <smiles>CN(C)CCC(=O)O</smiles> is a beta-amino acid that is propionic acid in which one of the hydrogens at position 3 has been replaced by a dimethylamino group. It is a tertiary amino compound and a beta-amino acid. It derives from a N-methyl-beta-alanine.
The molecule <smiles>CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is methyl 2-O-alpha-L-fucopyranosyl-beta-D-galactoside.  It is also related to or classified as beta-D-galactoside . It is also related to or classified as methyl glycoside, disaccharide derivative.
The molecule <smiles>CC(C)CCCCCCCCCCCC([O-])=O</smiles> is A methyl-branched fatty acid anion that is the conjugate base of isopentadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion .  It is also related to or classified as fatty acid anion 15:0 . It is also related to or classified as methyl-branched fatty acid anion, saturated fatty acid anion.
The molecule <smiles>C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CCl)O)C)O)F)C</smiles> is a 3-oxo-Delta(1),Delta(4)-steroid that is 16beta-methylpregna-1,4-diene-3,20-dione bearing hydroxy groups at the 11beta and 17alpha positions, fluorine at position 9, and a chlorine substituent at position 21. It is used as its 17alpha-propionate ester to treat various skin disorders, including exzema and psoriasis. It has a role as an anti-inflammatory drug and a SMO receptor agonist. It is an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a glucocorticoid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a chlorinated steroid and a tertiary alpha-hydroxy ketone.
The molecule <smiles>O1[C@@H](OC2=CC=3OCC(C(=O)C3C=C2)C4=CC=C(O)C=C4)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O</smiles> is Dihydrodaidzein 7-O-glucuronide. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])O</smiles> is a lysophosphatidylethanolamine zwitterion 16:0 obtained by transfer of a proton from the phosphate to the amino group of 1-hexadecanoyl-sn-glycero-3-phosphoethanolamine. It is a lysophosphatidylethanolamine zwitterion 16:0 and a 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a 1-hexadecanoyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>O=C1N[C@](O)(C(OC)=N[C@]1(OC)C(C)C)[C@H](O)C2=CC=CC=C2</smiles> is Terezine B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(=C)[C@H](CCC(C)(C)O)CC1=C2C(=C(C=C1O)OC)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O</smiles> is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 7, 2' and 4', a methoxy group at position 5 and a (2S)-5-hydroxy-5-methyl-2-(prop-1-en-2-yl)hexyl group at position 8 respectively. It has a role as an anti-inflammatory agent, an antioxidant and a plant metabolite. It is a trihydroxyflavanone, a monomethoxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.
The molecule <smiles>CN\\1C2=CC=CC=C2S/C1=C\\C3=CC=[N+](C4=CC=CC=C34)C</smiles> is a cationic C1 cyanine dye having 3-methylbenzothiazolium-2-yl and 1-methylquinolinium-4-yl substituents. It has a role as a fluorochrome. It is a cyanine dye, a benzothiazolium ion and a quinolinium ion.
The molecule <smiles>C[NH2+][C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])CC[C@H]2[NH3+])[C@@H]1O</smiles> is pentacation of gentamycin C1a. It is a conjugate acid of gentamycin C1a. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>[NH3+][C@H](COP([O-])([O-])=O)Cc1c[nH]cn1</smiles> is conjugate base of L-histidinol phosphate having an anionic phosphate and a catoinic amino group; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as organophosphate oxoanion.
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)C(=O)CC)C</smiles> is 1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-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](Oc2cccc3[C@H]([C@@H]4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c5c(O)cc(cc45)C(O)=O)c4cc(cc(O)c4C(=O)c23)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A member of the class of sennosides that is (9R,9'S)-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid which is substituted by hydroxy groups at positions 4 and 4', by beta-D-glucopyranosyloxy groups at positions 5 and 5', and by oxo groups at positions 10 and 10'. It is also related to or classified as oxo dicarboxylic acid, sennosides.
The molecule <smiles>S1SS[C@]23N([C@@H]4C[C@@]5(O[C@H](C)C(C5=O)(C)C)[C@H]([C@@]4(C2)OC(=O)C)OC(=O)C)C([C@@](S1)(N(C)C3=O)CO)=O</smiles> is TAN-1496 E. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O=C1O[C@H]([C@@H](NC(=O)[C@@H](O)[C@H]2O[C@](O)([C@H](C)N[C@H]2CC(=O)N)C)CC(C)C)CC=3C1=C(O)C=CC3</smiles> is Bacilosarcin B. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@@H]1[C@@H]2C3=C([C@H](O1)C)C(=C4C(=O)C[C@]5(C6=C7C8=C([C@H](O[C@@H]([C@H]8O5)C)C)C(=C9C7=C(C3=C46)[C@@](O2)(CC9=O)O)[O-])O)O</smiles> is a phenolate anion obtained by deprotonation of one of the two phenolic hydroxy groups of xanthoaphin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a xanthoaphin.
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)C(F)(F)F</smiles> is 1-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(C(=CC=C1)N2C(=O)N(N=N2)C)COC3=NN(C=C3)C4=CC=C(C=C4)Cl</smiles> is a member of the class of tetrazoles that is 1-methyl-4-phenyltetrazole in which the phenyl group has been substituted at positions 2 and 3 by [1-(p-chlorophenyl)-1H-pyrazol-3-yl]oxy}methyl and methyl groups, respectively. A quinone outside inhibitor, it is a fungicide that can be used to control a broad range of diseases, including Septoria leaf blotch in wheat. It has a role as an antifungal agrochemical and a quinone outside inhibitor. It is a member of tetrazoles, a pyrazole pesticide and a member of monochlorobenzenes.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C=C/C(=O)CCCC([O-])=O</smiles> is A long-chain fatty acid anion that is the conjugate base of 5-oxo-ETE, obtained by deprotonation of the carboxy group.  It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as oxo-ETE anion, oxo fatty acid anion, polyunsaturated fatty acid anion.
The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an octadecadienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of linoleic acid. It has the role of mouse metabolite. Its functional parent is coenzyme A. It is a conjugate acid of linoleoyl-CoA(4-). It is also related to or classified as octadecadienoyl-CoA . It is also related to or classified as linoleoyl bioconjugate .
The molecule <smiles>C=1(C(=CC(=CN1)C)C([O-])=O)C=2NC([C@](N2)(C)C(C)C)=O</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (S)-imazapic. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>[H]C(=O)\C=C\C(C)=C\C=C\C=C(C)\C=C\C([H])=O</smiles> is A 1,12-dialdehyde compound having double bonds in the 2-, 4-, 6-, 8-, and 10-positions and methyl substituents in the 4- and 9-positions.  It is also related to or classified as enal . It is also related to or classified as dialdehyde, apo carotenoid.
The molecule <smiles>CC1=C(N(N=C1C(=O)NN1CCCCC1)C1=CC=C(Cl)C=C1Cl)C1=CC=C(Cl)C=C1</smiles> is A carbohydrazide obtained by formal condensation of the carboxy group of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazole-3-carboxylic acid with the amino group of 1-aminopiperidine. It is a potent and selective cannabinoid receptor 1 (CB1R) antagonist. Besides its antagonistic properties, numerous studies have shown that, at micromolar concentrations rimonabant behaves as an inverse agonist at CB1 receptors. The drug was the first selective CB1 antagonist/inverse agonist introduced into clinical practice to treat obesity and metabolic-related disorders. It was later withdrawn from market due to CNS-related adverse effects including depression and suicidal ideation. It has the role of appetite depressant. It has the role of CB1 receptor antagonist. It has the role of anti-obesity agent. It is also related to or classified as dichlorobenzene .  It is also related to or classified as carbohydrazide . It is also related to or classified as pyrazoles, amidopiperidine, monochlorobenzenes.
The molecule <smiles>C=1(C(=C(C(=CC1C(=O)C)C)O)C)O</smiles> is clavatol. It is also related to or classified as polyketide . It is also related to or classified as resorcinols.
The molecule <smiles>CC(=O)\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> is an apo carotenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 1'- and 6'-positions. It has the role of food colouring. It is also related to or classified as enone . It is also related to or classified as apo carotenoid.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)OP(=O)([O-])[O-])O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 4-phosphate(3-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate.
The molecule <smiles>O=C1N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(N[C@H]1CC2=C(O)C=C(OC/C=C/C)C=C2)=O)CC(C)C)C)CC3=CC=C(OCC=C=C)C=C3)CC(C)C)C</smiles> is (E)-pseudoxylallemycin F. 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)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> is N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-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>CC1=C(C2=CC=CC=C2C(=C1C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O)O</smiles> is a menaquinol having a side chain composed of nine isoprenoid units. It has a role as an electron donor.
The molecule <smiles>CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N</smiles> is linamarin. Its functional parent is 2-hydroxy-2-methylpropanenitrile. It is also related to or classified as beta-D-glucoside .
The molecule <smiles>O=C(O)/C=C/C=C\[C@@H](O)CCCCCCCCCCCCCCCC</smiles> is Pantheric acid A. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>O=C1C2=C(C=3C=CC(=C4C3[C@@]1(OC[C@H]4OC)OC)C)CCCC2(C)C</smiles> is Aspergiloid B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H]([C@@H](O[C@H]2C(=O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)N)O)O)O</smiles> is a heparan sulfate having an alpha-D-glucosaminyl residue at the non-reducing end. The heparan sulfate part consists of a variably sulfated repeating disaccharide unit. It has a role as a mouse metabolite. It is a member of heparan sulfates and a heparan alpha-D-glucosaminide. It is a conjugate acid of a heparan sulfate alpha-D-glucosaminide polyanion.
The molecule <smiles>O=C1N(C(=O)[C@]2(NC(=O)N(N=C2N1C)C)CC(=O)C)C</smiles> is Pyrizinostatin. 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)CC3=CC=CC=C3</smiles> is (3R,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-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(CC(=O)O)[C@@H](C(=O)O)NC(=O)CCC(=O)O</smiles> is a N-acyl-L-glutamic acid and a tricarboxylic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a N-(3-carboxylatopropanoyl)-L-glutamate(3-).
The molecule <smiles>[NH3+][C@H](CO)Cc1c[nH]cn1</smiles> is an ammonium ion that is the conjugate acid of L-histidinol arising from protonation of the primary amino function; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It is a conjugate acid of L-histidinol. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C=1(C(=CC(=CN1)C)C([O-])=O)C=2NC([C@@](N2)(C)C(C)C)=O.[NH4+]</smiles> is an ammonium salt resulting from the formal reaction of the carboxy group of (R)-imazapic with 1 mol eq. of ammonia. It is also related to or classified as ammonium salt.
The molecule <smiles>Cn1ccc(=O)c(c1)C(N)=O</smiles> is A member of the class of 4-pyridones that is 4-pyridone substituted with a carboxamide group at C-3 and a methyl group at N-1. It has the role of mouse metabolite. It is also related to or classified as 4-pyridones, methylpyridines, pyridinecarboxamide.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC(O)=O)C(O)=O</smiles> is an S-substituted glutathione that is glutathione in which the mercapto hydrogen has been replaced by a hydroxymethyl group. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of S-(hydroxymethyl)glutathione(1-). It is also related to or classified as S-substituted glutathione .
The molecule <smiles>O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1SC(CCCCCCCS(C)=O)=NOS(O)(=O)=O)O)O)O)CO</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 the role of plant metabolite. It is also related to or classified as sulfoxide . It is also related to or classified as glucosinolic acid .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCCCC)O)O</smiles> is a C20 phytoceramide in which the ceramide N-acyl group is specified as octacosanoyl. It is a C20 phytoceramide and a N-(ultra-long-chain-acyl)-sphingoid base.
The molecule <smiles>S1[C@@]23N([C@@H]4[C@@H](OC(=O)C)C=CC=C4C2)C([C@]1(N(C)C3=O)CO)=O</smiles> is 6-acetylmonodethiogliotoxin. 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]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCC(=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#18-CoA; major species at pH 7.3. It is a conjugate base of an oscr#18-CoA.
The molecule <smiles>Cn1cc(ccc1=O)C(N)=O</smiles> is A pyridone that is 2-pyridone substituted with a carboxamide group at C-5 and a methyl group at N-1. It has the role of metabolite. It has the role of mouse metabolite. It is also related to or classified as methylpyridines, pyridinecarboxamide, pyridone.
The molecule <smiles>COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c([O-])c1O</smiles> is A flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 3',4',5,6-tetrahydroxy-3,7-dimethoxyflavone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[H][N+]([H])([H])[Ru--](O[Ru-3]([N+]([H])([H])[H])([N+]([H])([H])[H])([N+]([H])([H])[H])([N+]([H])([H])[H])[N+]([H])([H])[H])(O[Ru-3]([N+]([H])([H])[H])([N+]([H])([H])[H])([N+]([H])([H])[H])([N+]([H])([H])[H])[N+]([H])([H])[H])([N+]([H])([H])[H])([N+]([H])([H])[H])[N+]([H])([H])[H]</smiles> is ruthenium red. It has the role of TRP channel blocker. It has the role of ryanodine receptor modulator. It is also related to or classified as ruthenium coordination entity.
The molecule <smiles>[Gd+3].OC(=O)CN(CCN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O)CC([O-])=O</smiles> is gadopentetate. It has the role of MRI contrast agent. It is also related to or classified as gadolinium coordination entity.
The molecule <smiles>O=C=NC1CCC(CC1)CC1CCC(CC1)N=C=O</smiles> is A diisocyanate consisting of dicyclohexylmethane with two isocyanate groups at the 4- and 4'-positions. It has the role of allergen. It is also related to or classified as diisocyanate.
The molecule <smiles>O=C1OC(CC=2C1=C(OC)C3=C(O)C=C(OC)C(=C3C2)C4=C(OC)C=C(O)C=5C4=CC=6CC(CC(=O)O)OC(C6C5OC)=O)CC(=O)O</smiles> is Asteromine. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)O)O)O)O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)C)O)O)O)NC(=O)C)O)CO)O)NC(=O)C)O)O)O</smiles> is a branched heptasaccharide derivative consisting of two repeating units of beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc (joined by a (1->3)-linkage) with an alpha-L-fucosyl residue attached at the 2-position of the galactose residue at the non-reducing end. It is a glucosamine oligosaccharide and a heptasaccharide derivative.
The molecule <smiles>CNC1=C(C(=O)N(N=C1)C2=CC=CC(=C2)C(F)(F)F)Cl</smiles> is a pyridazinone that is pyridazin-3(2H)-one which is substituted at positions 2, 4, and 5 by m-(trifluoromethyl)phenyl, chloro, and methylamino groups, respectively. A pre-emergence herbicide used to control grasses and broad-leafed weeds in a variety of crops. Not approved for use within the European Union. It has a role as a carotenoid biosynthesis inhibitor, a herbicide and an agrochemical. It is a pyridazinone, a member of (trifluoromethyl)benzenes, an organochlorine compound and a secondary amino compound.
The molecule <smiles>[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\C=C\CCCCCCCCCCCCCC)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a heptadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has the role of antimicrobial agent. It is also related to or classified as nucleoside .
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=C)C(C)C</smiles> is A 3beta-sterol having the structure of cholesterol with a methylene group at C-24. It has the role of mouse metabolite. Its functional parent is cholesterol. It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as 3beta-sterol .
The molecule <smiles>CC(=O)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> is an apo carotenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 13-position. It is also related to or classified as enone . It is also related to or classified as apo carotenoid.
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)Cl)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(3,4-dichlorophenyl)-3-[(4S,7R,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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCC2=CC=C(C=C2)C3=CC=CC=C3)O)O</smiles> is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 6-([1,1'-biphenyl]-4-yl)hexanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
The molecule <smiles>OC(=O)CS(O)(=O)=O</smiles> is A carboxyalkanesulfonic acid that is the C-sulfo derivative of acetic acid. It has the role of Escherichia coli metabolite. Its functional parent is acetic acid. It is a conjugate acid of sulfonatoacetate. It is also related to or classified as carboxyalkanesulfonic acid.
The molecule <smiles>C1=CC(=CC=C1C2C(OC3=CC(=CC(=C3C2=O)O)O)O)O</smiles> is a hydroxyisoflavanone that is 2,3-dihydrogenistein with a hydroxy substituent at position 2. It derives from a genistein. It is a conjugate acid of a 2-hydroxy-2,3-dihydrogenistein-7-olate.