anonymous041/ChEBI-Augmented huggingface dataset:
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)NC(=O)C)O)O[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[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[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[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)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)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)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[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)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)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[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)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O is a branched amino oligosaccharide (tetracosasaccharide) consisting of a linear trisaccharide unit of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-beta-D-glucosamine residues, connected by (1->3) linkages, to the beta-D-mannose residue of which are linked (1->3) and (1->6) alpha-D-mannose residues, the one at O-2 being substituted at O-2 by a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl hexasaccharide unit and the one at O-6 being substituted also at both O-2 and O-6 by beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl hexasaccharide units, while to the N-acetyl-D-glucosamine residue at the reducing end is linked (1->6) an alpha-L-fucose residue. It is an amino oligosaccharide and a glucosamine oligosaccharide.
The molecule C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])O)O is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#35, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#35.
The molecule C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3Cl)C(=O)N(C[C@@H]1OC)C)C C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3Cl)C(=O)N(C[C@@H]1OC)C)C is 2-chloro-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCN(C1=NC(=NC2=CC=CC=C21)C3=CC=NC=C3)CCCC CCCCN(C1=NC(=NC2=CC=CC=C21)C3=CC=NC=C3)CCCC is A member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by pyridin-4-yl and dibutylnitrilo groups, respectively. It is also related to or classified as pyridines , quinazolines , tertiary amino compound .
The molecule C1=CC=C(C=C1)C=S is a thioaldehyde that is benzaldehyde in which the oxygen has been replaced by divalent sulfur. It is a thioaldehyde and a member of benzenes. It derives from a hydride of a toluene.
The molecule CC(C)C(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C is an optically active form of O-isobutyrylcarnitine having (R)-configuration. It has a role as a human metabolite. It is an O-isobutyrylcarnitine, a methyl-branched fatty acyl-L-carnitine and a saturated fatty acyl-L-carnitine.
The molecule COC1=C(C=CC(=C1)C=NNC(=O)C2=CC3=C(C=C2)OCO3)OCC4=CC=CC=C4 is a hydrazone obtained by formal condensation of the carboxy group of 1,3-benzodioxolane-5-carboxylic acid with the hydrazino group of 4'-benzyloxy-3'-methoxybenzylidene hydrazide. It has a role as a formyl peptide receptor agonist. It is a member of benzodioxoles, a monomethoxybenzene, a benzyl ether and a hydrazone.
The molecule C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[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](O)[C@H](O[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]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[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](O)[C@H](O[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]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O is A branched amino octasaccharide consisting of a D-GlcNAc residue at the reducing end with a beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage and an alpha-L-Fuc residue attached via an alpha-(1->6)-linkage. It is also related to or classified as glucosamine oligosaccharide , amino octasaccharide , amino sugar .
The molecule CC[C@]12C[C@@](C3=NC4=CC=CC=C4[C@]35[C@H]1[NH+](CC5)CC=C2)(C(=O)OC)O is an indole alkaloid cation that is the conjugate acid of (3R)-1,2-didehydro-3-hydroxy-2,3-dihydrotabersonine, obtained by protonation of the tertiary amino group. Major species at pH 7.3. It is a conjugate acid of a (3R)-1,2-didehydro-3-hydroxy-2,3-dihydrotabersonine.
The molecule CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CCC(F)(F)F)C)OC)C CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CCC(F)(F)F)C)OC)C is 1-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-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 CCCCC/C=C\\C/C=C\\CC#CCCCCC(=O)O is a straight-chain polyunsaturated fatty acid composed of eighteen carbons and containing two double bonds, both with Z-geochemistry, at positions 9 and 12 as well as a triple bond at position 6. It is a polyunsaturated fatty acid, an acetylenic fatty acid, an olefinic fatty acid, a long-chain fatty acid and a straight-chain fatty acid.
The molecule C1=CC=C(C=C1)OCC(=O)[O-] is a monocarboxylic acid anion that is the conjugate base of phenoxyacetic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of a phenoxyacetic acid.
The molecule [H]\C(=N/O)C(=O)N[C@@H](C)CN1CCCC2=C(C1)C=CC=C2 [H]\C(=N/O)C(=O)N[C@@H](C)CN1CCCC2=C(C1)C=CC=C2 is A member of the class of benzazepines that is 2,3,4,5-tetrahydro-1H-2-benzazepine substituted by a (2S)-2-{[(2E)-2-(hydroxyimino)acetyl]amino}propyl group at position 2. It is an antidote currently in development for nerve agent poisoning. It has the role of antidote to organophosphate poisoning . It is also related to or classified as secondary carboxamide  . It is also related to or classified as aldoxime  . It is also related to or classified as benzazepine  . It is also related to or classified as tertiary amino compound .
The molecule C[C@]12C[C@@H]3[C@]4([C@]56[C@H]1C(=O)[C@](O5)([C@@H]7C[C@H]([C@]8(CC=CC(=O)[C@@]8([C@H]7CC[C@]6(C(=O)O4)O)C)O)O)OC[C@H]2C(=O)O3)C is a physalin with antimalarial and antimycobacterial activities isolated from Physalis angulata. It has a role as an antimalarial, an antimycobacterial drug and an antineoplastic agent. It is a physalin, a lactone, an enone, a 5alpha-hydroxy steroid, a 6beta-hydroxy steroid, an organic heteroheptacyclic compound and a cyclic ether.
The molecule COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO)O is an organic heterotricyclic compound that is 2,3-dihydro-9H-[1,4]dioxino[2,3-h]chromen-9-one substituted by 4-hydroxy-3-methoxy phenyl group at position 3, a hydroxymethyl group at position 2 and a methoxy group at position 5 (the 2R,3R stereoisomer). It exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is a delta-lactone, an aromatic ether, an organic heterotricyclic compound, a member of phenols and a primary alcohol.
The molecule C1=C[CH+]C=C1 is an organic cation obtained by abstraction of a hydride (H(-)) from the methylene group of cyclopentadiene. It derives from a hydride of a cyclopentadiene.
The molecule C[C@H]1C[C@@H](OC(=O)[C@H]1C)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)COC(=O)C is a withanolide that is 22,26-epoxyergosta-1,4-diene substituted by an acetyloxy group at position 18 and oxo groups at positions 3 and 26. Isolated from a Formosan soft coral Paraminabea acronocephala, it has been found to inhibit the accumulation of the pro-inflammatory iNOS protein. It has a role as a coral metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a delta-lactone, an acetate ester, an ergostanoid, a withanolide, a steroid ester and a 3-oxo-Delta(1),Delta(4)-steroid.
The molecule CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COC[C@@H](COP(=O)(O)OCCN)OC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)/C)/C)/C)C is a dialkylglycerophosphoethanolamine in which both alkyl groups are specified as geranylgeranyl. It has a role as an Escherichia coli metabolite. It is a dialkylglycerophosphoethanolamine, an isoprenoid and an olefinic phospholipid. It is a tautomer of a 2,3-bis-O-(geranylgeranyl)-sn-glycero-3-phosphoethanolamine zwitterion.
The molecule CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCC/C=C\\CCC)O is a galactosylceramide obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of beta-D-galactosyl-(1<->1')-(4E,14Z)-sphingadienine. It has a role as a marine metabolite. It derives from a docosanoic acid and a sphinga-4E,14Z-dienine.
The molecule C1=CC2=C(C=C1C(=O)O)C(=O)OC2=O is a 2-benzofuran compound having oxo groups at the 1- and 3-positions and a carboxy substituent at the 5-position; the cyclic anhydride formed from the carboxy groups at the 1- and 2-positions of trimellitic acid. It has a role as an epitope, an allergen and a hapten. It is a cyclic dicarboxylic anhydride, a dioxo monocarboxylic acid and a member of 2-benzofurans. It derives from a phthalic anhydride and a trimellitic acid.
The molecule CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C)C CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C)C is N-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [C@@]123[C@]4([C@@](CN(C1[C@]([C@@H]4OC)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)[C@@H]5O)(O)[C@@H]6OC(C7=CC=CC=C7)=O)[H])[H])OC(C)=O)[H])C=O)(COC)[C@@H](C[C@@H]3OC)O)[H] [C@@]123[C@]4([C@@](CN(C1[C@]([C@@H]4OC)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)[C@@H]5O)(O)[C@@H]6OC(C7=CC=CC=C7)=O)[H])[H])OC(C)=O)[H])C=O)(COC)[C@@H](C[C@@H]3OC)O)[H] is A diterpene alkaloid with formula C33H43NO12, originally isolated from Aconitum carmichaeli. It has the role of plant metabolite .   It is also related to or classified as tertiary alcohol  .  It is also related to or classified as secondary alcohol  .    It is also related to or classified as polyether  . It is also related to or classified as acetate ester  . It is also related to or classified as diterpene alkaloid , formamides , triol , bridged compound , benzoate ester , organic heteropolycyclic compound .
The molecule C1=C[Te]C=C1 is a five-membered monocyclic heteroarene composed of four CH units and one tellurium atom. The parent of the class of tellurophenes. It is a mancude organic heteromonocyclic parent, a monocyclic heteroarene and a member of tellurophenes.
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)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)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)NC(=O)C)O)O is a linear amino hexasaccharide comprised of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues linked sequentially (1->4), (1->2), (1->3), (1->4) and (1->4). It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide.
The molecule C[C@H](C(=O)[O-])OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl is a monocarboxylic acid anion resulting from deprotonation of the carboxy group of haloxyfop-P. It is a conjugate base of a haloxyfop-P. It is an enantiomer of a (S)-haloxyfop(1-).
The molecule CP(=O)(CC[C@@H](C(=O)O)N)O is a 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid that has S configuration at position 2. A glutamine synthetase inhibitor, it is used (generally as the corresponding ammonium or sodium salts, known as glufosinate-P-ammonium and glufosinate-P-sodium, respectively) as a herbicide to control annual weeds and grasses. It has a role as a herbicide, an EC 6.3.1.2 (glutamate--ammonia ligase) inhibitor and an agrochemical. It is an enantiomer of a (2R)-glufosinate. It is a tautomer of a glufosinate-P zwitterion.
The molecule CN1C=NC2=C(N=C(N=C21)NCCO)NCC3=CC=CC=C3 is a 9H-purine that is substituted by a (2-hydroxyethyl)nitrilo, benzylnitrilo and a methyl group at positions 2,6 and 9, respectively. It is a cyclin-dependent kinase inhibitor. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of 2,6-diaminopurines and a member of ethanolamines.
The molecule C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C3C(=C(C(=C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC(=C(C=C5)O)O)O)O)O is a C-glycosyl compound that is luteolin substituted at positions 8 and 6 by alpha-L-arabinopyranosyl and beta-D-glucosyl residues respectively. It has a role as a metabolite, an antioxidant and an anti-inflammatory agent. It is a tetrahydroxyflavone and a C-glycosyl compound. It derives from a luteolin.
The molecule OC(CN1CCC(CC2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1 OC(CN1CCC(CC2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1 is A member of the class of piperidines that is piperidine substituted by a 2-(4-chlorophenyl)-2-hydroxyethyl group at position 1 and by a 4-fluorobenzyl group at position 4.  It is also related to or classified as secondary alcohol  .   It is also related to or classified as monofluorobenzenes  . It is also related to or classified as piperidines , tertiary amino compound , monochlorobenzenes .
The molecule CN1C2=C(C(=O)N(C1=O)C)C3(C4=CC=CC=C4NC3=O)C(=C(O2)N)C#N CN1C2=C(C(=O)N(C1=O)C)C3(C4=CC=CC=C4NC3=O)C(=C(O2)N)C#N is 7'-amino-1',3'-dimethyl-2,2',4'-trioxo-6'-spiro[1H-indole-3,5'-pyrano[2,3-d]pyrimidine]carbonitrile. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , oxacycle .
The molecule O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)CO)O)[C@H]2O[C@H]([C@H](O)[C@H]2O)[C@H](O)CO O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)CO)O)[C@H]2O[C@H]([C@H](O)[C@H]2O)[C@H](O)CO is an amino disaccharide consisting of alpha-D-glucofuranosyl and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. Its functional parent is alpha-D-galactofuranose . Its functional parent is N-acetyl-beta-D-glucosamine . It is also related to or classified as acetamides , amino disaccharide .
The molecule CCC(CCCCCC(=O)O)C(=O)O is an alpha,omega-dicarboxylic acid that is suberic (octanedioic) acid bearing an ethyl substituent at position 2. It has a role as a metabolite. It derives from a suberic acid.
The molecule CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCC(=O)CC(=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 is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (16Z,19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontahexanoic acid. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (16Z,19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontahexaenoyl-CoA.
The molecule [H]C(=O)C[C@@H](C)CCC=C(C)C [H]C(=O)C[C@@H](C)CCC=C(C)C is the (3S)-stereoisomer of 3,7-dimethyloct-6-enal (citronellal). It is also related to or classified as citronellal  .
The molecule C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N)O is a dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-aspartic acid. It derives from a L-tyrosine and a L-aspartic acid.
The molecule CC1=CC=C(O1)C(=O)C=CC2=CC3=C(C=C2)OCO3 CC1=CC=C(O1)C(=O)C=CC2=CC3=C(C=C2)OCO3 is 3-(1,3-benzodioxol-5-yl)-1-(5-methyl-2-furanyl)-2-propen-1-one. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .
The molecule C[C@H](CCN)[C@H](C(=O)NCCCC[C@@H](C(=O)O)N)N is a dipeptide formed by formal condensation of the carboxy group of (3R)-3-methyl-D-ornithine with the side-chain amino group of L-lysine. It is a conjugate base of a N(6)-[(3R)-3-methyl-D-ornithyl]-L-lysine(2+).
The molecule C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O is a polyamino carboxylic acid, a tetracarboxylic acid and an ethylenediamine derivative. It has a role as a chelator, an antidote and an anticoagulant. It is a conjugate acid of an EDTA(2-).
The molecule C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O is a nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of ITP; major species present at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of an ITP.
The molecule CCCCC/C=C\\C/C=C\\C/C=C\\C=C\\C(CCCC(=O)O)O is a HETE having a 5-hydroxy group and (6E)-, (8Z)-, (11Z)- and (14Z)-double bonds. It has a role as a mouse metabolite. It is a conjugate acid of a 5-HETE(1-).
The molecule O=C(NCCC1=CC=CC=C1)CCCNC(OCC)=O O=C(NCCC1=CC=CC=C1)CCCNC(OCC)=O is santacruzamate A. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C is (5R,6R,9S)-14-[[cyclobutyl(oxo)methyl]amino]-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(=CCC/C(=C/CC/C(=C/[C@H]1[C@@H]([C@@]1(C)CC/C=C(\\C)/CCC=C(C)C)COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)C is a triply-charged organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of presqualene diphosphate. It has a role as a human metabolite. It is a conjugate base of a presqualene diphosphate.
The molecule C[N+](C)(C)c1cccc(c1)C(O)(O)C(F)(F)F C[N+](C)(C)c1cccc(c1)C(O)(O)C(F)(F)F is A quaternary ammonium ion that is the N,N,N-trimethyl derivative of 3-(2,2,2-trifluoro-1,1-dihydroxyethyl)aniline. It is also related to or classified as quaternary ammonium ion  .
The molecule CC1=CC=C(C=C1)C2=CC(=NO2)C(=O)NC3=C(C=NN3C)C#N CC1=CC=C(C=C1)C2=CC(=NO2)C(=O)NC3=C(C=NN3C)C#N is N-(4-cyano-2-methyl-3-pyrazolyl)-5-(4-methylphenyl)-3-isoxazolecarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .
The molecule CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CCC=CC3)N)C(=O)O)C is a penicillin in which the substituent at position 6 of the penam ring is a (2R)-2-amino-2-(cyclohexa-1,4-dien-1-yl)acetamido group. It is a penicillin and a penicillin allergen. It derives from an ampicillin.
The molecule CC(C)(C)C1=CC=C(C=C1)C=NNC(=O)C2=CC=CC=N2 CC(C)(C)C1=CC=C(C=C1)C=NNC(=O)C2=CC=CC=N2 is N-[(4-tert-butylphenyl)methylideneamino]-2-pyridinecarboxamide. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .
The molecule COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)[O-])O)O is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 3',4',5-trihydroxy-3,7-dimethoxyflavone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 3',4',5-trihydroxy-3,7-dimethoxyflavone.
The molecule [C@@H]1([C@@H](O1)C(=O)O)C(=O)O is the trans-2,3-epoxy derivative of succinic acid. It is an epoxide and a C4-dicarboxylic acid. It derives from a succinic acid. It is a conjugate acid of a trans-2,3-epoxysuccinate(2-).
The molecule CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN[C@@H](CO2)C)C)OC)C CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN[C@@H](CO2)C)C)OC)C is 1-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-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 BrC1=CC(C\2=C(C(O/C2=C\C3=CC(Br)=C(O)C(Br)=C3)=O)C(=O)C4=CC(Br)=C(O)C(Br)=C4)=CC(Br)=C1O BrC1=CC(C\2=C(C(O/C2=C\C3=CC(Br)=C(O)C(Br)=C3)=O)C(=O)C4=CC(Br)=C(O)C(Br)=C4)=CC(Br)=C1O is cadiolide B. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .
The molecule CC(C(CCCCCC(=O)[O-])N)N is an amino-acid anion. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a nonanoate. It is a conjugate base of a 7,8-diaminononanoic acid.
The molecule [NH+](=O)[O-].[Cl-] is a nitro compound in which the nitrogen of the nitro group is bonded to a chlorine. It is used as a nitrating and chlorinating agent in organic synthesis. It has a role as an oxidising agent, an apoptosis inducer and a reagent. It is a nitro compound and a chlorine molecular entity.
The molecule CCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C is a C5-acylcarnitine in which the acyl group specified is valeroyl. It has a role as a metabolite. It derives from a valeric acid.
The molecule C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C is a 3beta-sterol consisting of an ergostane skeleton with double bonds at 7- and 22-positions. It has a role as a metabolite, an anti-HSV-1 agent, an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and an antifungal agent. It derives from a hydride of a 5alpha-ergostane.
The molecule NNC(N)=S NNC(N)=S is A member of the class of thioureas that is thiourea in which a hydrogen of one of the amino groups is replaced by an amino group. It is also related to or classified as hydrazines  . It is also related to or classified as thiocarboxamide , thioureas .
The molecule CC[C@@H](C)/C=C(\\C)/C=C\\[C@H]([C@@](C)(C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@H](C)N)C(=O)N[C@@H]([C@@H](C)[C@@H](C)C(=O)N)C(=O)N[C@@H]1[C@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](NC1=O)COC)C)[C@@H](C)O)[C@@H](C3=CC=C(C=C3)O)OC)C(C)C)O)O is a cyclodepsipeptide that is isolated from Papua New Guinea collections of the marine sponges Theonella mirabilis and Theonella swinhoei. It exhbits anti-HIV-1 activity and cytotoxicity against some human cancer cell lines. It has a role as an anti-HIV-1 agent, a marine metabolite and an antineoplastic agent. It is a cyclodepsipeptide, an olefinic compound, a secondary alcohol and a tertiary alcohol.
The molecule CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCCCCC(=O)OC1=CNC2=C1C(=C(C=C2)Br)Cl is a carboxylic ester obtained by formal condensation of the carboxy group of octanoic (caprylic) acid with the hydroxy group of 5-bromo-4-chloroindoxyl. It is an octanoate ester, a chloroindole and a bromoindole. It derives from an indoxyl.
The molecule CCCCCCCCCC(CCCCCCCC(=O)[O-])O is a hydroxy saturated fatty acid anion that is the conjugate base of 9-hydroxydecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 9-hydroxyoctadecanoic acid.