anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H](O3)[C@@H](CO)O)O)O)NC(=O)C)O[C@@H]4[C@H]([C@@H](O[C@H]5[C@@H]4O[C@](OC5)(C)C(=O)O)OCCCCCCSSCCCCCCO[C@H]6[C@@H]([C@H]([C@@H]7[C@H](O6)CO[C@@](O7)(C)C(=O)O)O[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O[C@@H]9[C@@H]([C@H]([C@H]([C@H](O9)C)N)O)NC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H](O1)[C@@H](CO)O)O)O)NC(=O)C)O)O)CO)NC(=O)C)O)N is an oligosaccharide derivative consisting of two [2-acetamido-4-amino-2,4-dideoxy-alpha-D-fucosyl-(1->4)-[beta-D-galactofuranosyl-(1->3)]-2-acetamido-2-deoxy-alpha-D-galactosyl-(1->3)-4,6-O-[(1R)-1-carboxyethylidene]-beta-D-galactosyloxy branched tetrasaccharide units linked via a dithiodihexyl divalent group. One of a panel of synthetic oligosaccharide derivatives designed to reveal a critical role of the rare aminosugar 2-acetamido-4-amino-2,4-dideoxy-D-fucose (2-acetamido-4-amino-2,4,6-trideoxy-D-galactose; D-AAT) for serotype 1 immune recognition (PMID:29632881). It is an oligosaccharide derivative and an organic disulfide.
The molecule O(P(OCC[N+](C)(C)C)(=O)[O-])C[C@@H]([C@@H](CCCCCCCCCCC(CC)C)O)NC(CCCCCCCCCCCCCCCCCCCCCCC)=O O(P(OCC[N+](C)(C)C)(=O)[O-])C[C@@H]([C@@H](CCCCCCCCCCC(CC)C)O)NC(CCCCCCCCCCCCCCCCCCCCCCC)=O is A sphingomyelin obtained by formal condensation of the carboxy group of tetracosanoic acid with the amino group of 14-methylhexadecasphinganine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is tetracosanoic acid . It is also related to or classified as sphingomyelin  .
The molecule C1(CCCC(=C1/C=C/C(=C\O[C@H]2C=C(C(O2)=O)C)/C([O-])=O)C)(C)C C1(CCCC(=C1/C=C/C(=C\O[C@H]2C=C(C(O2)=O)C)/C([O-])=O)C)(C)C is major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as gamma-lactone  . It is also related to or classified as cyclic acetal .
The molecule CCC(CN1CCOCC1)[N+](=O)[O-] is morpholine substituted at nitrogen by a 2-nitrobutyl group. It has a role as an antimicrobial agent and an allergen.
The molecule CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC=C4N)O is a member of the class of benzoyl-CoAs having 2-aminobenzoyl as the S-acyl group. It derives from a benzoyl-CoA and an anthranilic acid. It is a conjugate acid of an anthraniloyl-CoA(4-).
The molecule C1C=CC=N1 C1C=CC=N1 is that one of the three tautomers of pyrrole which has the double bonds at positions 1 and 3. It is also related to or classified as pyrrole  .
The molecule S1S[C@H]2[C@H](O)[C@H]3N4[C@]1(C(=O)N5[C@@H]6[C@@H](O)C[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[C@@H]7S[C@@]5(C4=O)C[C@H]6C7=O)C[C@H]3C(C2)=O is Epicoccin R. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule [NH+]1([C@H](C2=C(CC1)C=C(C(=C2)O)O)CC3=CC=C(C(=C3)O)OC)C [NH+]1([C@H](C2=C(CC1)C=C(C(=C2)O)O)CC3=CC=C(C(=C3)O)OC)C is major species at pH 7.3. It is also related to or classified as ammonium ion derivative .
The molecule COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O is a 4'-methoxyisoflavone that is formononetin attached to a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a monosaccharide derivative, a member of 4'-methoxyisoflavones and a 7-hydroxyisoflavones 7-O-beta-D-glucoside. It derives from a formononetin.
The molecule C1=CC=C(C(=C1)O)OC(=O)/C=C\\C=C(/C(=O)O)\\O is a 6-oxo monocarboxylic acid and a 2-hydroxy monocarboxylic acid. It derives from a sorbic acid. It is a conjugate acid of a 2-hydroxy-6-(2-hydroxyphenoxy)-6-oxo-cis,cis-hexa-2,4-dienoate.
The molecule CC(C)(C#N)C1=CC=C(C=C1)N2C3=C4C=C(C=CC4=NC=C3N(C2=O)C)C5=CN=CN=C5 is a member of the class of imidazoquinolines that is 3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinoline substituted at position 1 by a 4-(1-cyanoisopropyl)phenyl group and at position 8 by a pyrimidin-5-yl group. It is a member of pyrimidines, a nitrile, an imidazoquinoline and a member of ureas.
The molecule C12=C(CC(C3=C(C=C(C(=C3)O)O)CCN(C1)C)=O)C=CC(=C2OC)OC C12=C(CC(C3=C(C=C(C(=C3)O)O)CCN(C1)C)=O)C=CC(=C2OC)OC is vaillantine. It is also related to or classified as aromatic ether , organic heterotetracyclic compound , dibenzazecine alkaloid , cyclic ketone , tertiary amino compound , cyclic acetal .
The molecule CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl is a dibenzoazepine that is 10,11-dihydro-5H-dibenzo[b,f]azepine which is substituted by chlorine at position 3 and in which the hydrogen attached to the nitrogen is replaced by a 3-(dimethylamino)propyl group. One of the more sedating tricyclic antidepressants, it is used as the hydrochloride salt for the treatment of depression as well as obsessive-compulsive disorder and phobias. It has a role as a serotonergic antagonist, a serotonergic drug, a serotonin uptake inhibitor, an EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor, an antidepressant and an anticoronaviral agent. It derives from an imipramine. It is a conjugate base of a clomipramine(1+).
The molecule Clc1cccc(Cl)c1NC1=NCCN1 Clc1cccc(Cl)c1NC1=NCCN1 is A clonidine that is 4,5-dihydro-1H-imidazol-2-amine in which one of the amino hydrogens is replaced by a 2,6-dichlorophenyl group.  It is also related to or classified as imidazoline  . It is also related to or classified as clonidine .
The molecule C[NH+](C)C(CCC1=NC=C(N1)C[C@@H](C(=O)[O-])[NH3+])C(=O)[O-] is an amino acid zwitterion obtained by transfer of protons from the amino to the carboxy groups of 2-[3-carboxy-3-(dimethylamino)propyl]-L-histidine. It is a tautomer of a 2-[3-carboxy-3-(dimethylamino)propyl]-L-histidine.
The molecule CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)N is a dipeptide that is the N-(L-alpha-aspartyl) derivative of L-isoleucine. It has a role as a human urinary metabolite. It derives from a L-aspartic acid and a L-isoleucine.
The molecule NC(=N)Nc1ccc(cc1)C(O)=O NC(=N)Nc1ccc(cc1)C(O)=O is benzoic acid substituted at the para position by a guanidino group. It is also related to or classified as benzoic acids , guanidines .
The molecule N12[C@](C3=C(CC1)C=C(C(=C3)O)O)(CC4=C(C2)C(=C(C=C4)OC)O)[H] N12[C@](C3=C(CC1)C=C(C(=C3)O)O)(CC4=C(C2)C(=C(C=C4)OC)O)[H] is (S)-3-O-demethylscoulerine. It is also related to or classified as berberine alkaloid , organic heterotetracyclic compound .
The molecule C=1C=CC(=CC1)C(=O)OCC C=1C=CC(=CC1)C(=O)OCC is A benzoate ester obtained by condensation of benzoic acid and ethanol. It is a volatile oil component found in ripe kiwifruit, cranberry juice, and palm kernel oil. It has the role of volatile oil component . It has the role of flavouring agent . It has the role of fragrance . It is also related to or classified as ethyl ester  . It is also related to or classified as benzoate ester .
The molecule c1cc2cc3ccc(cc4ccc(cc5ccc(cc1n2)[nH]5)n4)[nH]3 c1cc2cc3ccc(cc4ccc(cc5ccc(cc1n2)[nH]5)n4)[nH]3 is porphyrin. It has the role of metabolite . It is also related to or classified as porphyrins  . It is also related to or classified as tetrapyrrole fundamental parent .
The molecule CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CC2=CC=CC=C2)C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O is a peptide and carboxamide that is L-leucyl-L-phenylalaninamide, L-Leu-L-Phe-NH2, which has been acylated on the N-terminus by a Phe-Phe hydroxyethylene dipeptide isotere, 2R-benzyl-5S-tert-butoxycarbonylamino-4R-hydroxy-6-phenylhexanoic acid. Compounds based on the structure of L-685,458 are potent inhibitors of gamma-secretase, which mediates the final catalytic step that generates the amyloid beta-peptide (Abeta), which assembles into the neurotoxic aggregates in the brains of sufferers of Alzheimer's disease. It has a role as a peptidomimetic and an EC 3.4.23.46 (memapsin 2) inhibitor. It is a secondary alcohol, a peptide, a carbamate ester and a monocarboxylic acid amide. It contains a tert-butoxycarbonyl group.
The molecule CCCCCCCCCCCCCCCC([C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O)O is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with a hydroxyphthioceranoic acid (an octamethyl-branched dextrogyre C32 long chain where the stereochemistry at all methyl branches is L). It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
The molecule C1=2NC(C=C3N=C(C=C4NC(=CC5=NC(=C1)C(=C5CCC(=O)[O-])CC(=O)[O-])C(=C4CC(=O)[O-])CCC(=O)[O-])C(=C3CC(=O)[O-])CCC(=O)[O-])=C(C2CC(=O)[O-])CCC(=O)[O-] C1=2NC(C=C3N=C(C=C4NC(=CC5=NC(=C1)C(=C5CCC(=O)[O-])CC(=O)[O-])C(=C4CC(=O)[O-])CCC(=O)[O-])C(=C3CC(=O)[O-])CCC(=O)[O-])=C(C2CC(=O)[O-])CCC(=O)[O-] is A cyclic tetrapyrrole anion obtained by deprotonation of the carboxy groups of uroporphyrin III; major species at pH 7.3. It is also related to or classified as cyclic tetrapyrrole anion .
The molecule COC1=CC=C2[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CC[NH+]3C)[C@H]1O5 COC1=CC=C2[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CC[NH+]3C)[C@H]1O5 is the trialkylammonium ion resulting from the protonation of the amino group of oripavine; Major species at pH 7.3. It is a conjugate acid of oripavine . It is also related to or classified as organic cation , ammonium ion derivative .
The molecule CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1[C@H]([C@H]([C@](O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4=CC=CC=C4 is a carboxylic ester resulting from the formal condensation of the carboxy group of N-[(S)-{[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(phenoxy)phosphoryl]-L-alanine with the hydroxy group of 2-ethylbutan-1-ol. A broad-spectrum antiviral prodrug with potent in vitro antiviral activity against a diverse panel of RNA viruses such as Ebola virus, MERS-CoV and SARS-CoV. It is currently in Phase III clinical trials for the treatment of Covid-19 in adults. It has a role as an antiviral drug, a prodrug and an anticoronaviral agent. It is a carboxylic ester, a pyrrolotriazine, a nitrile, a phosphoramidate ester, a C-nucleoside and an aromatic amine. It derives from a GS-441524.
The molecule 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)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)O)O)O)O is an amino trisaccharide consisting of an N-acetyl-beta-neuraminyl residue attached to the galactose residue of N-acetyllactosamine via an alpha-(2->6)-linkage. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
The molecule Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)[nH]c1=O Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)[nH]c1=O is A 2'-deoxyribonucleoside 5'-triphosphate(4-) obtained by deprotonation of the four triphosphate OH groups of dTTP; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as 2'-deoxyribonucleoside 5'-triphosphate(4-)  .
The molecule O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(OC5OC(C(O)C(O)C5O)CO)C=C4)CO O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(OC5OC(C(O)C(O)C5O)CO)C=C4)CO is Allivicin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule C1(CC(/C(/[C@H]1C/C=C\CCCC([O-])=O)=C/C=C/CCCCC)=O)SC[C@H](NC(CC[C@H]([NH3+])C(=O)[O-])=O)C(=O)NCC(=O)[O-] C1(CC(/C(/[C@H]1C/C=C\CCCC([O-])=O)=C/C=C/CCCCC)=O)SC[C@H](NC(CC[C@H]([NH3+])C(=O)[O-])=O)C(=O)NCC(=O)[O-] is A prostanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of 15-deoxy-Delta(12,14)-prostaglandin J2-S-glutathione conjugate; major species at pH 7.3. Its functional parent is 15-deoxy-Delta(12,14)-prostaglandin J2(1-) . It is also related to or classified as prostanoid anion .
The molecule C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O is an amino disaccharide consisting of alpha-L-fucopyranose and 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. Its functional parent is alpha-L-fucose . Its functional parent is N-acetyl-alpha-D-glucosamine . It is also related to or classified as acetamides , amino disaccharide , glycosylglucose derivative .
The molecule C[C@@H](COc1ccccc1Cc1ccccc1)N1CCCCC1 C[C@@H](COc1ccccc1Cc1ccccc1)N1CCCCC1 is A 1-[1-(2-benzylphenoxy)propan-2-yl]piperidine that has S configuration. The racemate comprising equimolar amounts of (R)- and (S)-benproperine is used as a cough suppressant. It is also related to or classified as 1-[1-(2-benzylphenoxy)propan-2-yl]piperidine  .
The molecule CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=O)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=O)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)O is an oligonucleotide comprising fifteen deoxythymidylic acid residues linked 5'->3'. It contains a dTMP 3'-end residue, a dTMP 5'-end residue and a thymidine 5'-monophosphate residue.
The molecule C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C is a 3beta-sterol formed from lanosterol by reduction across the C-24-C-25 double bond. It has a role as a human metabolite and a mouse metabolite. It is a 3beta-sterol and a tetracyclic triterpenoid. It derives from a lanosterol.
The molecule C[C@@H]1\C=C(C=C)/C(=O)O[C@@H]2CCN(C)C\C=C(\COC(=O)[C@@]1(C)OC(C)=O)C2=O C[C@@H]1\C=C(C=C)/C(=O)O[C@@H]2CCN(C)C\C=C(\COC(=O)[C@@]1(C)OC(C)=O)C2=O is Clivoline. It is also related to or classified as ketone  . It is also related to or classified as carboxylic ester  .
The molecule CCN(C[C@@H]1[C@H]([C@@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)NC3CCCC3 CCN(C[C@@H]1[C@H]([C@@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)NC3CCCC3 is 1-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-3-cyclopentyl-1-ethylurea. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C1=CC=C2C(=C1)C(=CN2)CO is an indolyl alcohol carrying a hydroxymethyl group at position 3. It is a constituent of the cruciferous vegetables and had anticancer activity. It has a role as a plant metabolite and an antineoplastic agent.
The molecule COC1=C(C=CC(=C1)/C=C/C(=O)C(=CC2=CC3=C(C(=O)N(C3=O)C4C(=O)NC(=O)CC4)C=C2)C(=O)/C=C/C5=CC(=C(C=C5)O)OC)O is a dicarboximide that is thalidomide substituted at position 5 by an ethenyl group, which in turn is substituted by two feruloyl groups at position 2. The compound is a hybrid based on the structures of thalidomide and curcumin and has been found to exhibit cytotoxicity against human multiple myeloma cells. It has a role as an antineoplastic agent. It is an aromatic ether, a dicarboximide, an enone, a member of isoindoles, a member of piperidones, a polyphenol and a beta-diketone. It derives from a curcumin and a thalidomide.
The molecule CN1C(=O)N(O)C(=O)C(C)(C1=O)C1=CCCCC1 CN1C(=O)N(O)C(=O)C(C)(C1=O)C1=CCCCC1 is A member of the class of  barbiturates that is pyrimidine-2,4,6(1H,3H,5H)-trione substituted by a cyclohex-1-en-1-yl group at position 5, a hydroxy group at position 1 and methyl groups at positions 3 and 5. It is also related to or classified as barbiturates  .
The molecule C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C)OC C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C)OC is LSM-38941. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC is N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OCC)O is a member of the class of monohydroxy-1,4-benzoquinones that is embelin in which the hydroxy group at position 5 is replaced by a ethoxy group. Isolated from Lysimachia punctata and Embelia ribes, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an enol ether, a member of 1,4-benzoquinones and a member of monohydroxy-1,4-benzoquinones. It derives from an embelin.
The molecule C[n+]1ccc(cc1)-c1c2ccc(n2)c(-c2cc[n+](C)cc2)c2ccc([nH]2)c(-c2cc[n+](C)cc2)c2ccc(n2)c(-c2cc[n+](C)cc2)c2ccc1[nH]2 C[n+]1ccc(cc1)-c1c2ccc(n2)c(-c2cc[n+](C)cc2)c2ccc([nH]2)c(-c2cc[n+](C)cc2)c2ccc(n2)c(-c2cc[n+](C)cc2)c2ccc1[nH]2 is an organic cation that is porphyrin bearing four 1-methylpyridinium-4-yl groups at the 5-, 10-, 15- and 20-positions. It has the role of antineoplastic agent . It has the role of photosensitizing agent . It has the role of angiogenesis inhibitor . It has the role of EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor . It is also related to or classified as organic cation .
The molecule CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC is a triacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl while that at position 3 is specifed as lauroyl. It is a triacyl-sn-glycerol and a dodecanoate ester. It derives from an oleic acid and a dodecanoic acid.
The molecule CC1C(NC(=O)N1)CCCCCC(=O)O is a hexanoic acid having a 5-methyl-2-oxoimidazolidin-4-yl group at the 6-position. It has a role as an Escherichia coli metabolite. It is a monocarboxylic acid, a member of ureas and an imidazolidinone. It derives from a hexanoic acid. It is a conjugate acid of a dethiobiotin(1-) and a (4R,5S)-dethiobiotin(1-).
The molecule S1SSSSSSS1 S1SSSSSSS1 is A homomonocyclic compound composed of eight sulfur atoms. It has been isolated from Ganoderma lucidum, a mushroom commonly used in Chinese medicine. It has the role of fungal metabolite . It has the role of bacterial metabolite . It is also related to or classified as elemental sulfur , homomonocyclic compound .
The molecule C(CNC(N)=[NH2+])CS(=O)(=O)[O-] C(CNC(N)=[NH2+])CS(=O)(=O)[O-] is zwitterionic form of 3-guanidinopropane sulfonic acid arising from transfer of a proton from the sulfo to the guanidino group; major species at pH 7.3. It is also related to or classified as zwitterion  .
The molecule CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O is A branched amino octasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl group is substituted at position 6 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 3 by a beta-D-GlcNAc-(1->2)-[beta-D-GlcNAc-(1->6)]-alpha-D-Man group. It is also related to or classified as glucosamine oligosaccharide , amino octasaccharide .
The molecule C[C@H](COc1ccccc1Cc1ccccc1)N1CCCCC1 C[C@H](COc1ccccc1Cc1ccccc1)N1CCCCC1 is A 1-[1-(2-benzylphenoxy)propan-2-yl]piperidine that has R configuration. The racemate comprising equimolar amounts of (R)- and (S)-benproperine is used as a cough suppressant. It is also related to or classified as 1-[1-(2-benzylphenoxy)propan-2-yl]piperidine  .
The molecule C([C@@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O is the L-enantiomer of iditol. It has a role as a fungal metabolite and a human metabolite. It is an enantiomer of a D-iditol.
The molecule CCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 25 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
The molecule ClC1=C(O)C=C2CC(=CC=C[C@@H](OC)[C@]3(O)NC(O[C@H]([C@H](C=C([C@H](CC(N(C1=C2)[C@H]4O[C@H]([C@H](OC(=O)N)[C@H]([C@@H]4O)O)COC(=O)C)=O)OC(=O)NC)C)C)C3)=O)C ClC1=C(O)C=C2CC(=CC=C[C@@H](OC)[C@]3(O)NC(O[C@H]([C@H](C=C([C@H](CC(N(C1=C2)[C@H]4O[C@H]([C@H](OC(=O)N)[C@H]([C@@H]4O)O)COC(=O)C)=O)OC(=O)NC)C)C)C3)=O)C is Ansacarbamitocin B1. It is also related to or classified as O-acyl carbohydrate , fatty acid derivative .
The molecule C1[C@@H]2C([C@@H](N2)CN1CC3=COC=N3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N C1[C@@H]2C([C@@H](N2)CN1CC3=COC=N3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N is 4-[4-[(1S,5R)-3-(4-oxazolylmethyl)-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .
The molecule [O-]C(=O)CC[C@H](C)[NH3+] [O-]C(=O)CC[C@H](C)[NH3+] is major species at pH 7.3. Published in DOI:10.1039/C6CY01625A. It is also related to or classified as amino-acid zwitterion .
The molecule CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]1O[C@H](SC)[C@H](OP(O)(O)=O)[C@@H](O)[C@H]1O CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]1O[C@H](SC)[C@H](OP(O)(O)=O)[C@@H](O)[C@H]1O is clindamycin phosphate. Its functional parent is clindamycin . It is also related to or classified as amino sugar phosphate .
The molecule C1CCC(CC1)N2C=NC3=C(N=C(N=C32)OC4=CC=CC5=CC=CC=C54)NC6=CC=C(C=C6)N7CCOCC7 is a member of the class of purines that is purine substituted at C-2 by a 1-naphthyloxy group, at C-4 by a 4-morpholinophenylamino group, and at N-9 by a cyclohexyl group. It has a role as an osteogenesis regulator and a SMO receptor agonist. It is a member of purines, a member of morpholines, an aromatic ether and a secondary amino compound. It derives from a hydride of a 9H-purine.
The molecule CC[C@@H](CO)O is a butane-1,2-diol of S-configuration. It is an enantiomer of a (R)-butane-1,2-diol. It derives from a hydride of a butane.
The molecule 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)C(=O)NC4=CC=CC=C4 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)C(=O)NC4=CC=CC=C4 is 1-[[(3R,9S,10R)-16-[[anilino(oxo)methyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .