anonymous041/ChEBI-Augmented huggingface dataset:
The molecule COC1=CC(=CC(=C1O[C@@H](CO)[C@H](C2=CC(=C(C=C2)O)OC)O)OC)C3=CC(=O)C4=C(C=C(C=C4O3)O)O is a flavonolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a flavonolignan, a dimethoxybenzene, a polyphenol, a primary alcohol and a secondary alcohol.
The molecule [H][C@]1(O[C@@H](O[C@H](CO)[C@]2([H])O[C@@H](OCC(=C)C3CC[C@]4(C)C[C@@H](CC(C)=C4C3)O[C@@H]3O[C@]([H])([C@H](O)[C@H]3O)[C@@H](CO)O[C@@H]3O[C@@]([H])([C@H](O)CO)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO [H][C@]1(O[C@@H](O[C@H](CO)[C@]2([H])O[C@@H](OCC(=C)C3CC[C@]4(C)C[C@@H](CC(C)=C4C3)O[C@@H]3O[C@]([H])([C@H](O)[C@H]3O)[C@@H](CO)O[C@@H]3O[C@@]([H])([C@H](O)CO)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO is A sesquiterpenoid glycoside obtained from Helminthosporium sacchari with formula C39H64O22. It is also related to or classified as glycoside  . It is also related to or classified as sesquiterpenoid , carbobicyclic compound , carbohydrate derivative .
The molecule C(C(C(C(C(C(C(C(S(N)(=O)=O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)(F)F C(C(C(C(C(C(C(C(S(N)(=O)=O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)(F)F is A perfluorinated compound that is perfluorooctane in which one of the terminal fluorines has been replace by a sulfamoyl group. It has the role of persistent organic pollutant .  It is also related to or classified as sulfonamide  . It is also related to or classified as perfluorinated compound .
The molecule [I-].[I-].[I-].[I-].[H]C(c1nc2[n+](C)cccc2o1)=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(=C([H])c3nc4[n+](C)cccc4o3)c3ccccc23)c2ccccc12 [I-].[I-].[I-].[I-].[H]C(c1nc2[n+](C)cccc2o1)=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(=C([H])c3nc4[n+](C)cccc4o3)c3ccccc23)c2ccccc12 is JOJO-1 dye. It has the role of fluorochrome . It is also related to or classified as organic iodide salt .
The molecule C12=CC=C(C=C1CC[C@@](O2)([C@H](CNC[C@@H]([C@]3(OC=4C=CC(=CC4CC3)F)[H])O)O)[H])F.Cl C12=CC=C(C=C1CC[C@@](O2)([C@H](CNC[C@@H]([C@]3(OC=4C=CC(=CC4CC3)F)[H])O)O)[H])F.Cl is A hydrochloride obtained by reaction of (R,S,S,S)-nebivolol with one equivalent of hydrochloric acid. It is also related to or classified as hydrochloride .
The molecule O=C(CC1=C(C(OC)=C(CO)C(=C1)O)C=O)C O=C(CC1=C(C(OC)=C(CO)C(=C1)O)C=O)C is Sporulosaldein A. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .
The molecule C[C@@H]1O[C@@H](OCCCCC(O)=O)[C@H](O)C[C@H]1O C[C@@H]1O[C@@H](OCCCCC(O)=O)[C@H](O)C[C@H]1O is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 5-hydroxypentanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is 5-hydroxypentanoic acid . It is a conjugate acid of oscr#9(1-) . It is also related to or classified as monocarboxylic acid , omega-hydroxy fatty acid ascaroside .
The molecule C(O)CCCCCC[C@@H]1[C@H]([C@@H](C[C@@H]1O)O)/C=C/[C@H](CCCCC)O C(O)CCCCCC[C@@H]1[C@H]([C@@H](C[C@@H]1O)O)/C=C/[C@H](CCCCC)O is A member of the class of prostaglandins Falpha that is prostaglandin F1alpha in which the carboxy group has been reduced to the corresponding primary alcohol. Its functional parent is prostaglandin F1alpha . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as primary alcohol  .  It is also related to or classified as prostaglandins Falpha  . It is also related to or classified as tetrol .
The molecule Cn1cnc2[nH]c(=O)n(C)c(=O)c12 Cn1cnc2[nH]c(=O)n(C)c(=O)c12 is A dimethylxanthine having the two methyl groups located at positions 1 and 7. It is a metabolite of caffeine and theobromine in animals. It has the role of central nervous system stimulant . It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . It has the role of human blood serum metabolite . It is also related to or classified as dimethylxanthine .
The molecule O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C=4C=C(OC)C(O)=C(O)C4)COC(=O)C O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C=4C=C(OC)C(O)=C(O)C4)COC(=O)C is Laricitrin 3-(6''-acetylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule [Si-] [Si-] is silicide(1-). It is also related to or classified as monoatomic monoanion  . It is also related to or classified as elemental silicon .
The molecule CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N is a tetrapeptide composed of L-aspartic acid, L-phenylalanine and two L-valine units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-phenylalanine and a L-valine.
The molecule CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1 CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1 is A member of the class of phenothiazines that is  phenothiazine having a trifluoromethyl subsitituent at the 2-position and a 3-(4-methylpiperazin-1-yl)propyl group at the N-10 position. It has the role of calmodulin antagonist . It has the role of phenothiazine antipsychotic drug . It has the role of dopaminergic antagonist . It has the role of antiemetic . It has the role of EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor . It has the role of EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor . It is also related to or classified as organofluorine compound  . It is also related to or classified as phenothiazines , N-methylpiperazine , N-alkylpiperazine .
The molecule O1CC(C2=C(OC)C=C(OC)C=C2)C(=O)C3=C1C=C(O)C=C3 O1CC(C2=C(OC)C=C(OC)C=C2)C(=O)C3=C1C=C(O)C=C3 is Sativanone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule [H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO [H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO is n-Acetylneuraminic acid with beta configuration at the anomeric centre. It has the role of epitope . Its functional parent is beta-neuraminic acid . It is a conjugate acid of N-acetyl-beta-neuraminate . It is also related to or classified as N-acetylneuraminic acid  .
The molecule NC(=N)NCCCCCCCCNCCCCCCCCNC(N)=N NC(=N)NCCCCCCCCNCCCCCCCCNC(N)=N is A member of the class of guanidines that is dioctylamine in which a hydrogen from each of the terminal methyl groups is replaced by a guanidino group. Once used as a fungicidal seed dressing, it is no longer approved for use in the European Union. It has the role of antifungal agrochemical . It is also related to or classified as guanidines , secondary amino compound , aliphatic nitrogen antifungal agent .
The molecule O=C1O[C@H](C(=O)[C@]2([C@H]1[C@]3([C@H](O)C(=O)[C@@H]4C(C5(O[C@@H](C)[C@@H](O5)C)CC[C@]4([C@@H]3CC2=C)C)(C)C)C)C)C O=C1O[C@H](C(=O)[C@]2([C@H]1[C@]3([C@H](O)C(=O)[C@@H]4C(C5(O[C@@H](C)[C@@H](O5)C)CC[C@]4([C@@H]3CC2=C)C)(C)C)C)C)C is Spiroterreusnoid C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule ClC1=C(O)C2=C(O)C3=C(C(=O)C4(O)C5=C(OC)C=6C(=O)NC(C)=CC6C=C5CCC4C3=O)C(=C2C=C1O)C ClC1=C(O)C2=C(O)C3=C(C(=O)C4(O)C5=C(OC)C=6C(=O)NC(C)=CC6C=C5CCC4C3=O)C(=C2C=C1O)C is BE-19412A. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .
The molecule C[C@@H]1O[C@@H](OCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O C[C@@H]1O[C@@H](OCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-7-hydroxyhept-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is (2E)-7-hydroxyhept-2-enoic acid . It is a conjugate acid of oscr#7(1-) . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid , omega-hydroxy fatty acid ascaroside .
The molecule C(C(CC(O)=O)=C)(O)=O C(C(CC(O)=O)=C)(O)=O is A dicarboxylic acid that is methacrylic acid in which one of the methyl hydrogens is substituted by a carboxylic acid group. It has the role of fungal metabolite . It has the role of human metabolite . Its functional parent is succinic acid . It is a conjugate acid of itaconate(2-) . It is also related to or classified as dicarboxylic fatty acid , olefinic compound , dicarboxylic acid .
The molecule CC(=C)C1CCC(=CC1)C(O)=O CC(=C)C1CCC(=CC1)C(O)=O is perillic acid. It has the role of antineoplastic agent . It has the role of mouse metabolite . It has the role of human metabolite . It is a conjugate acid of perillate . It is also related to or classified as cyclohexenecarboxylic acid , alpha,beta-unsaturated monocarboxylic acid .
The molecule COC1=CC(=O)C(=CC1=O)c1coc2cc(O)ccc2c1=O COC1=CC(=O)C(=CC1=O)c1coc2cc(O)ccc2c1=O is A hydroxyisoflavone with a quinone structure in ring B. Isolated from Dalbergia parviflora, it exhibits antineoplastic and anti-inflammatory activities. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of anti-inflammatory agent . It is also related to or classified as 1,4-benzoquinones  .   It is also related to or classified as oxoisoflavone  . It is also related to or classified as hydroxyisoflavone , methoxyisoflavone .
The molecule [Na+].COC1=NC(C)=NC(NC(=O)[N-]S(=O)(=O)C2=CC=CC=C2I)=N1 [Na+].COC1=NC(C)=NC(NC(=O)[N-]S(=O)(=O)C2=CC=CC=C2I)=N1 is the organic sodium salt of iofensulfuron. It is a cross-spectrum herbicide developed by Bayer for use in cereals, corn, soybeans, rice, turf and non-crops. It has the role of herbicide . It is also related to or classified as organic sodium salt .
The molecule C=1(NC(=NC1)C(=O)C=2C=3C=CC(=CC3NC2)O)C=4C=5C=CC(=CC5NC4)Br C=1(NC(=NC1)C(=O)C=2C=3C=CC(=CC3NC2)O)C=4C=5C=CC(=CC5NC4)Br is an aromatic ketone that is imidazole that is substituted at positions 2 and 5 by (6-hydroxy-1H-indol-3-yl)carbonyl and 6-bromo-1H-indol-3-yl groups respectively. Isolated from Mediterranean shallow-water sponges Topsentia genetrix, and from Caribbean deep-sea sponges of the Halichondriidae family, it has antitumour and antiviral properties. Toxic to fish. It has the role of antiviral agent . It has the role of antineoplastic agent . It has the role of marine metabolite . It is also related to or classified as imidazoles , indole alkaloid , bromoindole , aromatic ketone , hydroxyindoles .
The molecule CC1CN(C(O1)(C)C)C(=O)C(Cl)Cl is a member of the class of oxazolidines that is 1,3-oxazolidine which is substituted by two methyl groups, dichloroacetyl group and a methyl group at positions 2, 3 and 5, respectively. It is a herbicide safener. It has a role as a herbicide safener. It is a member of oxazolidines, a tertiary carboxamide and an organochlorine compound.
The molecule COS(C)(=O)=O COS(C)(=O)=O is A methanesulfonate ester resulting from the formal condensation of methanesulfonic acid with methanol. It has the role of alkylating agent . It has the role of mutagen . It has the role of genotoxin . It has the role of carcinogenic agent . It has the role of apoptosis inducer . It is also related to or classified as methanesulfonate ester  .
The molecule CC(C)=CCC\C(C)=C\Cc1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1 CC(C)=CCC\C(C)=C\Cc1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1 is A dihydroxyflavone that is  chrysin substituted by a geranyl group at position 8. Its functional parent is chrysin .  It is also related to or classified as 7-hydroxyflavonol  . It is also related to or classified as dihydroxyflavone .
The molecule S1S[C@H]2[C@H](O)[C@H]3N4[C@]1(C(=O)N5[C@@H]6[C@@H](O)[C@H](O)[C@@H]7S[C@@]5(C4=O)C[C@H]6C7=O)C[C@H]3C(C2)=O S1S[C@H]2[C@H](O)[C@H]3N4[C@]1(C(=O)N5[C@@H]6[C@@H](O)[C@H](O)[C@@H]7S[C@@]5(C4=O)C[C@H]6C7=O)C[C@H]3C(C2)=O is Epicoccin Q. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1O Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1O is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of adenosine 3',5'-bismonophosphate; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .
The molecule C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 21-hydroxyhenicosanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is 21-hydroxyhenicosanoic acid . It is a conjugate acid of oscr#38(1-) . It is also related to or classified as monocarboxylic acid , omega-hydroxy fatty acid ascaroside .
The molecule OC(=O)CC(=O)CC(=O)\C=C/C(O)=O OC(=O)CC(=O)CC(=O)\C=C/C(O)=O is 4-maleylacetoacetic acid. Its functional parent is oct-2-enedioic acid . It is a conjugate acid of 4-maleylacetoacetate . It is also related to or classified as oxo dicarboxylic acid , beta-diketone .
The molecule C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[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)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)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[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)O)O)O is a branched beta-D-glucan that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,3-glucotetraose branch at the 6-O-position of the nonaglucan central sugar unit.
The molecule OS(=O)(=O)CCCN1CCOCC1 OS(=O)(=O)CCCN1CCOCC1 is A Good's buffer substance, pKa = 7.2 at 20 degreeC. It is a conjugate acid of 3-(N-morpholino)propanesulfonate . It is also related to or classified as organosulfonic acid  . It is also related to or classified as morpholines , MOPS .
The molecule O1[C@@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC=2C3=C(OC(CC3=O)C4=CC=C(O)C=C4)C=C(O)C2O)CO O1[C@@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC=2C3=C(OC(CC3=O)C4=CC=C(O)C=C4)C=C(O)C2O)CO is Carthamidin 5-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule O=C(C1=CNC2=C1C=CC=C2)C3=NC(C4=CNC5=CC(Br)=CC=C54)=CN3 O=C(C1=CNC2=C1C=CC=C2)C3=NC(C4=CNC5=CC(Br)=CC=C54)=CN3 is an aromatic ketone that is imidazole which is substituted by a 1H-indole-3-carbonyl group and a 6-bromo-1H-indol-3-yl group at  positions 2 and 4, respectively. Isolated from the Mediterranean shallow-water sponge, Topsentia genetrix. It is a potent inhibitor of MRSA pyruvate kinase and exhibits antibacterial properties. It has the role of EC 2.7.1.40 (pyruvate kinase) inhibitor . It has the role of antibacterial agent . It has the role of marine metabolite . It is also related to or classified as imidazoles , indole alkaloid , bromoindole , aromatic ketone .
The molecule C1=CC(=CC(=C1)S(=O)(=O)[O-])[N+]#N is the aromatic diazonium ion that is diazotised 3-aminobenzenesulfonic acid. It has a role as a hapten. It derives from a benzenesulfonate.
The molecule [Si+4] [Si+4] is silicon(4+). It is also related to or classified as monoatomic tetracation  . It is also related to or classified as elemental silicon .
The molecule O1C(C(O)C(O)C(O)C1OC2=C(C=3OC(=C(OC4OC(C(O)C(O)C4O)CO)C(=O)C3C(O)=C2)C5=CC=C(OC)C=C5)CC=C(C)C)CO O1C(C(O)C(O)C(O)C1OC2=C(C=3OC(=C(OC4OC(C(O)C(O)C4O)CO)C(=O)C3C(O)=C2)C5=CC=C(OC)C=C5)CC=C(C)C)CO is 5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-3,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-4-one. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule O1CC(C(=O)C=2C1=C(C(O)=CC2O)C)C3=CC=C(OC)C=C3 O1CC(C(=O)C=2C1=C(C(O)=CC2O)C)C3=CC=C(OC)C=C3 is 5,7-Dihydroxy-4'-methoxy-8-methylisoflavanone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule CC(=O)NCCCC(=O)CC(O)=O CC(=O)NCCCC(=O)CC(O)=O is A 3-oxo monocarboxylic acid that is 3-oxohexanoic acid substituted at position 6 by an acetamido group. Its functional parent is 3-oxohexanoic acid . It is a conjugate acid of 6-acetamido-3-oxohexanoate . It is also related to or classified as acetamides , 3-oxo monocarboxylic acid .
The molecule O=C1OC2=C(C=CC(=C2C)O[C@@H]3OC([C@H](OC)[C@H]([C@H]3O)OC(=O)N)(C)C)C(=C1NC(=O)C4=CC5=C(OC(C5)C(O)(C)C)C=C4)O O=C1OC2=C(C=CC(=C2C)O[C@@H]3OC([C@H](OC)[C@H]([C@H]3O)OC(=O)N)(C)C)C(=C1NC(=O)C4=CC5=C(OC(C5)C(O)(C)C)C=C4)O is Coumabiocin A.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .
The molecule [H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)n4c[n+](c5cc(C)c(C)cc45)[Co-3]456N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O [H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)n4c[n+](c5cc(C)c(C)cc45)[Co-3]456N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O is A cobalamin in which the central cobalt atom has an oxidation state of +2. It has the role of cofactor . It has the role of human metabolite . It is also related to or classified as cobalamin  .
The molecule C(=C(/O)\C=C/C(=O)O)\C(CC(=O)O)=O C(=C(/O)\C=C/C(=O)O)\C(CC(=O)O)=O is an oxodicarboxylic acid that is a tautomer of 4-maleylacetoacetic acid in which the carbonyl of the alpha,beta-unsaturated ketone moiety has tautomerised to the corresponding enol (the 2Z,4E isomer). It is also related to or classified as enol  . It is also related to or classified as oxo dicarboxylic acid .
The molecule [C@@H](C)(C(=O)O)CN [C@@H](C)(C(=O)O)CN is (S)-3-aminoisobutyric acid. It has the role of human metabolite . It is a conjugate acid of (S)-3-aminoisobutyrate . It is also related to or classified as 3-aminoisobutyric acid  . It is also related to or classified as beta-amino acid .
The molecule O=C(C1=CNC2=C1C=CC=C2)C3=N[C@@H](C4=CNC5=CC(Br)=CC=C54)CN3 O=C(C1=CNC2=C1C=CC=C2)C3=N[C@@H](C4=CNC5=CC(Br)=CC=C54)CN3 is A member of the class of imidazolines that is 4,5-dihydro-1H-imidazole which is substituted by a 1H-indole-3-carbonyl group at position 2 and a 6-bromo-1H-indol-3-yl group at position 4S. It is a bisindole alkaloid isolated from the marine sponge, Spongosorites sp. It has the role of antineoplastic agent . It has the role of marine metabolite . It is also related to or classified as bisindole alkaloid , bromoindole , imidazolines , aromatic ketone .
The molecule CC(=CCC/C(=C/CS)/C)C is a thiol that is geraniol in which the hydroxy group has been replaced by a thiol group. It is a thiol, an olefinic compound and a monoterpenoid.
The molecule OC(CCC[C@H]([C@@H]1[C@@]2([C@@H](CC1)/C(/CCC2)=C/C=C/3\C[C@@H](O)C[C@H](O)C3)C)C)(C)C OC(CCC[C@H]([C@@H]1[C@@]2([C@@H](CC1)/C(/CCC2)=C/C=C/3\C[C@@H](O)C[C@H](O)C3)C)C)(C)C is 1alpha,25-dihydroxy-19-norvitamin d3 / 1alpha,25-dihydroxy-19-norcholecalciferol. It is also related to or classified as organic molecular entity .
The molecule [H]C([H])([H])F [H]C([H])([H])F is A member of the class of fluoromethanes that is methane in which a single hydrogen is substituted by a fluorine atom. It has the role of refrigerant . It is also related to or classified as methyl halides , fluoromethanes , fluorohydrocarbon .
The molecule O(C(=O)CCCCCCC/C=C/C)C O(C(=O)CCCCCCC/C=C/C)C is Methyl 9-undecenoate. It is also related to or classified as fatty acid methyl ester  .
The molecule CC(=C)[C@@H]1CC[C@](C)(O)[C@@H](O)C1 CC(=C)[C@@H]1CC[C@](C)(O)[C@@H](O)C1 is (1S,2S,4R)-limonene-1,2-diol. It is also related to or classified as limonene-1,2-diol  . It is also related to or classified as limonene monoterpenoid .
The molecule C1CN2C/C(=C/CO)/[C@@H]3C[C@H]2[C@@]14[C@@H]5[C@@H]3[C@@H](CC(=O)N5C6=CC=CC=C46)O is a monoterpenoid indole alkaloid with formula C21H24N2O3, isolated from Strychnos icaja and Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, a monoterpenoid indole alkaloid, an olefinic compound, an organic heterohexacyclic compound, a primary alcohol, a tertiary amino compound and a secondary alcohol.
The molecule O=C1NC=2C(O)=C(C(=O)C(C2)=O)C[C@H](C[C@H](OC)[C@H](O)[C@H](C=C([C@@H]([C@H](CCC=C1C)OC)OC(=O)N)C)C)C O=C1NC=2C(O)=C(C(=O)C(C2)=O)C[C@H](C[C@H](OC)[C@H](O)[C@H](C=C([C@@H]([C@H](CCC=C1C)OC)OC(=O)N)C)C)C is 4,5-dihydro-17-O-demethylgeldanamycin. It is also related to or classified as enol  . It is also related to or classified as enone  .
The molecule O=C1C2=C(OC(=C1)C3=CC(OCC=C(C)C)=C(OC)C=C3)C=C(OCC=C(C)C)C=C2O O=C1C2=C(OC(=C1)C3=CC(OCC=C(C)C)=C(OC)C=C3)C=C(OCC=C(C)C)C=C2O is 7,3'-di-(gamma,gamma-dimethylallyloxy)-5-hydroxy-4'-methoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-21-hydroxyhenicos-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is (2E)-21-hydroxyhenicos-2-enoic acid . It is a conjugate acid of oscr#37(1-) . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid , omega-hydroxy fatty acid ascaroside .
The molecule N(CCC[C@@H](C(O)=O)N)(C(=O)/C=C(/CCO)\C)O N(CCC[C@@H](C(O)=O)N)(C(=O)/C=C(/CCO)\C)O is an L-ornithine derivative obtained by formal condensation of the carboxy group of anhydromevalonic acid with the hydroxylamine nitrogen of N(5)-hydroxy-L-ornithine. It is also related to or classified as homoallylic alcohol  . It is also related to or classified as L-ornithine derivative , hydroxamic acid , non-proteinogenic alpha-amino acid .
The molecule [Ge++] [Ge++] is germanium(2+).  It is also related to or classified as monoatomic dication  . It is also related to or classified as germanium cation , divalent metal cation .
The molecule [I-].[H]C(=CC([H])=C1N(CC)c2cc(Cl)c(Cl)cc2N1CC)c1n(CC)c2cc(Cl)c(Cl)cc2[n+]1CC [I-].[H]C(=CC([H])=C1N(CC)c2cc(Cl)c(Cl)cc2N1CC)c1n(CC)c2cc(Cl)c(Cl)cc2[n+]1CC is 1,1',3,3'-tetraethyl-5,5',6,6'-tetrachloroimidacarbocyanine iodide. It has the role of fluorochrome . It is also related to or classified as cyanine dye , organic iodide salt .
The molecule Cc1ccc(NC(=O)c2ccc(CN3CCN(CCN)CC3)cc2)cc1Nc1nccc(n1)-c1cccnc1 Cc1ccc(NC(=O)c2ccc(CN3CCN(CCN)CC3)cc2)cc1Nc1nccc(n1)-c1cccnc1 is an analogue of imatinib where the piperidine N-methyl group is replaced by 2-aminoethyl. Its functional parent is imatinib . It is also related to or classified as pyridines , pyrimidines , N-alkylpiperazine .
The molecule OC(=O)C1=CCCNC1 OC(=O)C1=CCCNC1 is A alpha,beta-unsaturated monocarboxylic acid that is nicotinic acid which has been hydrogenated at the 1-2 and 5-6 positions of the pyridine ring. It has the role of plant metabolite . It has the role of GABA reuptake inhibitor . It is also related to or classified as pyridine alkaloid , tetrahydropyridine , beta-amino acid , secondary amino compound , alpha,beta-unsaturated monocarboxylic acid .
The molecule C1=C(SC=N1)CCO is a 1,3-thiazole in which the only substituent is a 2-hydroxyethyl group at position 5. It is a member of 1,3-thiazoles and a primary alcohol. It derives from a hydride of a thiazole.