anonymous041/ChEBI-Augmented huggingface dataset:
The molecule 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)CC3=CC=NC=C3 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)CC3=CC=NC=C3 is 1-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(=O)CC[C@@H]1[C@H](OC2=C1C(=C3C(=C2)C(=O)C4=C(C3=O)C(=CC(=C4)O)O)[O-])O is a phenolate anion obtained by deprotonation of the 8-hydroxy group of hydroxyversicolorone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a metabolite. It is a conjugate base of a hydroxyversicolorone.
The molecule C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)C(=O)NC(C)C C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)C(=O)NC(C)C is 4-(dimethylamino)-N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O C[C@@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O is L-gamma-glutamyl-D-alanine. It is a conjugate acid of L-gamma-glutamyl-D-alaninate(1-) . It is also related to or classified as gamma-glutamylalanine  .
The molecule C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@]4(C)CO)O)C)C is a 3beta-hydroxy-4beta-hydroxymethyl-4alpha-methylsteroid that is 14-demethyllanosterol in which the methyl group at the 4beta position has been oxidised to the corresponding hydroxymethyl group. It derives from a 14-demethyllanosterol.
The molecule C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O is a galactotriose consisting of D-galactopyranose, alpha-D-galactopyranose and beta-D-galactopyranose residues joined in sequence by (1->4) glycosidic bonds. It is a galactotriose and a partially-defined glycan.
The molecule C(CCCCCCCCCCN1C(CCC1)=O)C C(CCCCCCCCCCN1C(CCC1)=O)C is pyrrolidin-2-one substituted at nitrogen by an n-dodecyl group. It has the role of epitope . It is also related to or classified as pyrrolidin-2-ones  .
The molecule CC(=O)CC(=O)[O-] is a 3-oxo monocarboxylic acid anion that is the conjugate base of acetoacetic acid, arising from deprotonation of the carboxy group. It has a role as a human metabolite. It derives from a butyrate. It is a conjugate base of an acetoacetic acid.
The molecule O([C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](OC2O)CO)O[C@@H]([C@@H](O)[C@@H]1O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO O([C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](OC2O)CO)O[C@@H]([C@@H](O)[C@@H]1O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO is A glucotriose consisting of alpha-D-glucopyranose, beta-D-glucopyranose and D-glucopyranose residues joined in sequence by (1->2) glycosidic bonds. It is also related to or classified as glucotriose .
The molecule O=C1C=C(OC)C(C)C([C@@]1(OC(=O)C(CC)C)C)=O O=C1C=C(OC)C(C)C([C@@]1(OC(=O)C(CC)C)C)=O is Phomaligadione A.  It is also related to or classified as quinone  . It is also related to or classified as benzoquinones .
The molecule C(=C/C(=O)O)\\C(=O)/C=C/[O-] is a 6-oxo monocarboxylic acid anion that is the conjugate base of (2E,4Z)-4-hydroxy-6-oxohexa-2,4-dienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (2E,4Z)-4-hydroxy-6-oxohexa-2,4-dienoic acid.
The molecule 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 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 is 1-[(3R,9S,10R)-9-[(dimethylamino)methyl]-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-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(=O)N[C@@H](CSC1=C(C(=O)C=C2C1=NC3=C(O2)C=CC(=C3)C=O)N)C(=O)[O-] is an L-alpha-amino-acid anion that is the conjugate base of grixazone A, obtained by deprotonation of the carboxy group. It is a conjugate base of a grixazone A.
The molecule c1ccc(cc1)-c1ccc(cc1)-c1ccccc1 c1ccc(cc1)-c1ccc(cc1)-c1ccccc1 is A para-terphenyl that consists of benzene attached to two phenyl units at positions 1 and 4 respectively. It is also related to or classified as para-terphenyl .
The molecule C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O is a pyrimidine ribonucleoside 5'-diphosphate having cytosine as the nucleobase. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a pyrimidine ribonucleoside 5'-diphosphate and a cytidine 5'-phosphate. It is a conjugate acid of a CDP(3-).
The molecule C1C[C@H]([C@H]2[C@@H]([C@@H]1C[C@@H](C(=O)[O-])[NH3+])O2)O is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-dihydroanticapsin; major species at pH 7.3. It is a tautomer of a L-dihydroanticapsin.
The molecule 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)NC3=CC=CC=C3 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)NC3=CC=CC=C3 is 1-[[(3S,9S,10R)-12-[(2S)-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]-1-methyl-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC1=C[C@H]2[C@H](C[C@@H]1OO2)[C@@H](C)CCC=C(C)C is a sesquiterpenoid that is bisabola-2,10-diene substituted by a peroxy group between positions 2 and 10 (the 1R,4S,6R stereoisomer). Isolated from Artemisia stolonifera and Eupatorium rufescens, it exhibits antineoplastic and antiplasmodial activity. It has a role as a metabolite, an antineoplastic agent and an antiplasmodial drug. It is an organic peroxide and a sesquiterpenoid. It derives from a hydride of a bisabolane.
The molecule N[C@@H](CC(O)CNC(N)=N)C(O)=O N[C@@H](CC(O)CNC(N)=N)C(O)=O is gamma-hydroxy-L-arginine.  It is also related to or classified as gamma-hydroxyarginine  . It is also related to or classified as hydroxy-L-arginine , non-proteinogenic L-alpha-amino acid .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)O)O)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O is an amino trisaccharide consistinng of beta-D-galactopyranosyl, 2-acetamido-2-deoxy-alpha-D-glucopyranosyl and D-galactopyranose residues joined in sequence by (1->4) and (1->6) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->4)-alpha-D-GlcpNAc.
The molecule CCCCCCCCCCCCCCCCCCCCCCCO is a long-chain primary fatty alcohol that is tricosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has been isolated from bulbs of Polianthes tuberosa, bran from the Italian bread wheat variety Pegaso and its 11 near-isogenic lines, and from the aerial parts of f Centaurea austro-anatolica. It has a role as a plant metabolite. It derives from a hydride of a tricosane.
The molecule Nc1cccc(O)c1 Nc1cccc(O)c1 is an aminophenol that is one of three amino derivatives of phenol which has the single amino substituent located meta to the phenolic -OH group. It is also related to or classified as aminophenol  .
The molecule CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC3OCCO3 is an oxopurine that is a derivative of xanthine, methylated at N-1 and N-3 and carrying a 1,3-dioxolan-2-ylmethyl group at N-7, used in the treatment of asthma. It has a role as a bronchodilator agent, an antitussive and an anti-asthmatic drug. It derives from a 7H-xanthine.
The molecule OC[C@@H](O)[C@@H](O)CC(=O)C(O)=O OC[C@@H](O)[C@@H](O)CC(=O)C(O)=O is the 2-dehydro-3-deoxy derivative of D-gluconic acid. It has the role of Escherichia coli metabolite . Its functional parent is D-gluconic acid . It is a conjugate acid of 2-dehydro-3-deoxy-D-gluconate . It is also related to or classified as ketoaldonic acid , hexonic acid .
The molecule COC1=C(C=C(C=C1)CS(=O)(=O)/C=C/C2=C(C=C(C=C2OC)OC)OC)NCC(=O)O is an N-[2-methoxy-5-({[2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine in which the double bond has E-configuration. It is a non-ATP-competitive inhibitor of PLK1 with an IC50 of 9 nM and exhibits anti-cancer properties. It has a role as a microtubule-destabilising agent, an EC 2.7.11.21 (polo kinase) inhibitor, an apoptosis inducer and an antineoplastic agent. It is a conjugate acid of a rigosertib(1-).
The molecule 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)NC3CCCCC3 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)NC3CCCCC3 is 3-cyclohexyl-1-[[(3R,9S,10R)-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]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)OC)OC is a benzyltetrahydroisoquinoline that is norlaudanosoline carrying four methyl substituents at positions N-1, O-6, O-7 and O-4'. It is a benzyltetrahydroisoquinoline, a benzylisoquinoline alkaloid, a member of phenols and an aromatic ether. It derives from a norlaudanosoline. It is a conjugate base of a laudanine(1+).
The molecule CN(C)c1n2ccc(cc2c2cc(cc[n+]12)-c1cc[n+](C)cc1)-c1cc[n+](C)cc1 CN(C)c1n2ccc(cc2c2cc(cc[n+]12)-c1cc[n+](C)cc1)-c1cc[n+](C)cc1 is A pyridinium ion that is the dimethyl derivative of 6-(dimethylamino)-2,10-bis(pyridine-4-yl)imidazo[1,5-a:3,4-a']dipyridin-5-ium. It has the role of fluorochrome . It is also related to or classified as pyridinium ion .
The molecule CCCCC/C=C\\C=C/1\\[C@@H](O1)CCCCCCCC(=O)[O-] is a long-chain unsaturated fatty acid anion that is the conjugate base of (9S),10-epoxy-(10,12Z)-octadecadienoic acid, arising from deprotonation of the carboxylic acid group. It is a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It derives from a linoleate. It is a conjugate base of a (9S),10-epoxy-(10,12Z)-octadecadienoic acid.
The molecule Cc1cccc(c1)C([O-])=O Cc1cccc(c1)C([O-])=O is A toluate that is the conjugate base of m-toluic acid. It has the role of human xenobiotic metabolite . It is also related to or classified as toluate .
The molecule Cc1cccc(C)c1 Cc1cccc(C)c1 is A xylene carrying methyl groups at positions 1 and 3. It is also related to or classified as xylene  .
The molecule C(C(NCCS(O)(=O)=O)=O)CCCCCC/C=C\CCCCCCCC C(C(NCCS(O)(=O)=O)=O)CCCCCC/C=C\CCCCCCCC is A fatty acid-taurine conjugate derived from oleic acid. It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of human blood serum metabolite . Its functional parent is oleic acid . It is a conjugate acid of N-oleoyltaurine(1-) . It is also related to or classified as fatty acid-taurine conjugate  .
The molecule COC1=CC(=CC2=C1O[C@H]([C@@H]2C(=O)O)C3=CC(=C(C=C3)O)OC)/C=C/C(=O)O is a member of the class of 1-benzofurans that is a lignan obtained by cyclodimerisation of ferulic acid. It has a role as a bacterial xenobiotic metabolite. It is a member of 1-benzofurans, a lignan, a dicarboxylic acid, an olefinic compound and a member of guaiacols. It derives from a ferulic acid. It is a conjugate acid of a (-)-DCA-CC(2-). It is an enantiomer of a (+)-DCA-CC.
The molecule CC(N)=O CC(N)=O is A member of the class of acetamides that results from the formal condensation of acetic acid with ammonia.  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as N-acylammonia  . It is also related to or classified as acetamides .
The molecule C(CCN)CC(CCCN)CN is a primary amine comprising an octane skeleton with amino substituents at carbon positions 1 and 8; and an aminomethyl substituent at position 5.
The molecule N[C@@H](CCC[C@@H](N)C(O)=O)C(O)=O N[C@@H](CCC[C@@H](N)C(O)=O)C(O)=O is the meso-isomer of 2,6-diaminopimelic acid. It is a key constituent of bacterial peptidoglycan and is often found in human urine due to the breakdown of the gut microbes. It has the role of human metabolite . It is a conjugate acid of meso-2,6-diaminopimelate(2-) . It is also related to or classified as 2,6-diaminopimelic acid  .
The molecule C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O is a coenzyme found in all living cells; consists of two nucleotides joined through their 5'-phosphate groups, with one nucleotide containing an adenine base and the other containing nicotinamide. It has a role as a fundamental metabolite and a cofactor. It is a NAD(P)H and a NAD. It is a conjugate acid of a NADH(2-).
The molecule CCCCC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O is an alkylglucosinolic acid that has pentyl as the alkyl group. It is a conjugate acid of a pentylglucosinolate.
The molecule O[C@@H]([C@@H](O)C(O)=O)C(O)=O O[C@@H]([C@@H](O)C(O)=O)C(O)=O is A 2,3-dihydroxybutanedioic acid that has meso configuration. It is a conjugate acid of meso-tartrate(1-) . It is also related to or classified as 2,3-dihydroxybutanedioic acid  .
The molecule [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@]5(C[C@@H]([C@H]([C@@](O5)([C@H](O)[C@@H](CO)O)[H])NC(C)=O)O)C(=O)O)O)O[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)O)O)O)NC(C)=O)O)NC(C)=O [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@]5(C[C@@H]([C@H]([C@@](O5)([C@H](O)[C@@H](CO)O)[H])NC(C)=O)O)C(=O)O)O)O[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)O)O)O)NC(C)=O)O)NC(C)=O is beta-D-Gal-(1->3)-{alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->6)}-D-GalNAc in which the anomeric configuration of the GalNAc residue at the reducing end is alpha. It is also related to or classified as beta-D-Galp-(1->3)-{alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcNAc-(1->6)}-D-GalNAc  . It is also related to or classified as glucosamine oligosaccharide .
The molecule CC1=C[C@H]2[C@H]([C@@H]([C@@H]3[C@@H]1[C@H](C[C@@]3(C)O)OC(=O)C)O)C(=C)C(=O)O2 is a guaiane sesquiterpenoid with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is an acetate ester, a gamma-lactone, a guaiane sesquiterpenoid, an organic heterotricyclic compound and a diol.
The molecule [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@@H](C)C=4C=CC(=CC4)CC(C)C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@@H](C)C=4C=CC(=CC4)CC(C)C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is an acyl-CoA(4-) resulting from the removal of all four protons from the phosphate and diphosphate groups of (2S)-ibuprofenoyl-CoA; major species at pH 7.3. It is also related to or classified as (2S)-2-methylacyl-CoA(4-)  .
The molecule CC(C)[C@@]1(C(=O)NC(=N1)C2=C(C=CC=N2)C(=O)[O-])C.CC(C)[NH3+] is an organoammonium salt resulting from the formal reaction of the carboxy group of (R)-imazapyr with isopropylamine. It contains an isopropylaminium and a (R)-imazapyr(1-). It is an enantiomer of a (S)-imazapyr-isopropylammonium.
The molecule C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCCCCCCCCCCC C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCCCCCCCCCCC is N-tricosanoyltaurine(1-). Its functional parent is tricosanoate . It is also related to or classified as fatty acid-taurine conjugate(1-)  .
The molecule CC1(CC(=NN1C2=C(C=C(C=C2)Cl)Cl)C(=O)O)C(=O)O is a member of the class of pyrazoles that is 4,5-dihydro-1H-pyrazole substituted by a 2,4-dichlorophenyl group, carboxy group, carboxy group and methyl group at positions 1,3,5 and 5, respectively. It is a member of pyrazoles, a dichlorobenzene and a dicarboxylic acid.
The molecule Nc1ccccc1C(O)=O Nc1ccccc1C(O)=O is an aminobenzoic acid that is benzoic acid having a single amino substituent located at position 2. It is a metabolite produced in L-tryptophan-kynurenine pathway in the central nervous system. It has the role of mouse metabolite . It has the role of human metabolite . It is a conjugate acid of anthranilate . It is also related to or classified as aminobenzoic acid .
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)CC4=CC=NC=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)CC4=CC=NC=C4 is 1-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-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 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@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)COS(=O)(=O)O)O)NC(=O)C)O)O)O is a branched amino tetrasaccharide consisting of a sialyl residue, linked (2->3) to a galactosyl residue that in turn is linked (1->4) to a glucosaminyl residue, which is sulfated at O-6 and is also carrying a fucosyl residue at the 3-position. It has a role as an epitope. It is an amino tetrasaccharide, a glucosamine oligosaccharide and an oligosaccharide sulfate.
The molecule [O+]c1ccccc1 [O+]c1ccccc1 is phenoxenium. Its functional parent is phenol . It is also related to or classified as organic cation .
The molecule O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O is an  inositol that is cyclohexane-1,2,3,4,5,6-hexol having a (1R,2R,3r,4R,5S,6r)-configuration. It has the role of human urinary metabolite . It is also related to or classified as inositol  .
The molecule C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCCCCCCCCCC C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCCCCCCCCCC is A fatty acid-taurine conjugate(1-) obtained by deprotonation of the sulfo group of N-docosanoyltaurine; major species at pH 7.3. Its functional parent is behenate . It is also related to or classified as fatty acid-taurine conjugate(1-)  .
The molecule C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@@]45[C@]3(C[C@H]([C@@]6([C@H]4CC(CC6)(C)C)CO5)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O is a triterpenoid saponin that is composed of (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol having a beta-D-Xylp-(1->2)-beta-D-Glcp-(1->4)-alpha-L-Arap moiety attached to position 3 by a glycosidic linkage. It is isolated from the whole plants of Ardisia japonica and exhibits significant cytotoxicity against a panel of human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a bridged compound, a cyclic ether, a secondary alcohol, a trisaccharide derivative, a hexacyclic triterpenoid and a triterpenoid saponin. It derives from a (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol. It derives from a hydride of an oleanane.
The molecule OC[C@@H](O)[C@@H](O)[C@H](O)C(O)=O OC[C@@H](O)[C@@H](O)[C@H](O)C(O)=O is D-arabinonic acid. It is a conjugate acid of D-arabinonate . It is also related to or classified as arabinonic acid .
The molecule O([C@@H]1[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@@H](O)[C@H](O[C@@H]1CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO O([C@@H]1[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@@H](O)[C@H](O[C@@H]1CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO is A branched trisaccharide in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding alpha-D-glucopyranosyl and beta-D-glucopyranosyl derivatives, respectively. Its functional parent is beta-D-Glcp-(1->4)-alpha-D-Galp . Its functional parent is alpha-D-Glcp-(1->3)-alpha-D-Galp . It is also related to or classified as trisaccharide .
The molecule CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)NS(=O)(=O)C.CS(=O)(=O)O is the monomethanesulfonic acid salt of delavirdine, a non-nucleoside reverse transcriptase inhibitor with activity specific for HIV-1. Viral resistance emerges rapidly when delavirdine is used alone, so it is therefore used (as the methanesulfonic acid salt) with other antiretrovirals for combination therapy of HIV infection. It has a role as an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It contains a delavirdine.
The molecule 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)NC(C)C 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)NC(C)C is 1-[[(3R,9S,10R)-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-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O is a trisaccharide composed of alpha-D-galactopyranose, alpha-D-glucopyranose and beta-D-fructofuranose joined in sequence by 1->6 and 1<->2 glycosidic linkages, respectively. It has a role as a plant metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a raffinose family oligosaccharide and a trisaccharide.
The molecule O1[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]3[C@H](O)[C@@H](O)C(O[C@@H]3CO)O)CO O1[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]3[C@H](O)[C@@H](O)C(O[C@@H]3CO)O)CO is A galactotriose consisting of alpha-D-galactopyranose, beta-D-galactopyranose and D-galactpyranose joined in sequence by (1->4) glycosidic bonds. Its functional parent is beta-D-galactopyranosyl-(1->4)-D-galactopyranose . Its functional parent is alpha-D-Galp-(1->4)-beta-D-Galp . It is also related to or classified as galactotriose .
The molecule CC(=CCC/C(=C/CC/C(=C/CSC[C@@H](C(=O)OC)N)/C)/C)C is an alpha-amino acid ester that is the methyl ester of S-[(2E,6E)-farnesyl]-L-cysteine. It is a L-cysteine derivative and an alpha-amino acid ester. It derives from a S-[(2E,6E)-farnesyl]-L-cysteine.
The molecule O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1O O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1O is 1D-myo-inositol 4-phosphate. It has the role of mouse metabolite . It has the role of algal metabolite . Its functional parent is myo-inositol . It is a conjugate acid of 1D-myo-inositol 4-phosphate(2-) . It is also related to or classified as myo-inositol monophosphate .
The molecule O1[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](OC2O)CO)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)[C@H](O)[C@H]1CO O1[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](OC2O)CO)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)[C@H](O)[C@H]1CO is an amino trisaccharide consisting of alpha-L-fucopyranosyl, 2-acetamido-beta-D-glucosyl and D-mannopyranosyl residues linked in sequence by (1->3) and (1->2) glycosidic linkeages. Its functional parent is alpha-L-Fucp-(1->3)-beta-D-GlcpNAc . It is also related to or classified as acetamides , amino trisaccharide .
The molecule C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C=O)O is a cyclopentapyran that is (4aS,7aR)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by a hydroxy group and at positions 4 and 7 by a formyl and methyl group, respectively (the 1R,4aS,7S,7aR-diastereomer). It has a role as a plant metabolite. It is a cyclopentapyran, a lactol, an iridoid monoterpenoid and an aldehyde. It derives from a 7-deoxyloganetic acid.