anonymous041/ChEBI-Augmented huggingface dataset:
The molecule [C@H](C(NC)=O)(NC([C@H](CCCC=1C=CC=CC1)[C@@H](N(O)C=O)C)=O)C(C)(C)C [C@H](C(NC)=O)(NC([C@H](CCCC=1C=CC=CC1)[C@@H](N(O)C=O)C)=O)C(C)(C)C is A L-valine derivative that is 3-methyl-L-valine in which carboxy OH group is replaced by a methylnitrilo group and the one of the amino hydrogens is replaced by a (2R)-2-{(1S)-1-[formyl(hydroxy)amino]ethyl}-5-phenylpentanoyl group. It is a potent MMP9 and ADAM10 metalloprotease inhibitor with IC50 of 2.5 and 5.3 nM, respectively. It has the role of antineoplastic agent . It has the role of matrix metalloproteinase inhibitor . It has the role of EC 3.4.24.* (metalloendopeptidase) inhibitor . It has the role of apoptosis inducer . It is also related to or classified as aldehyde  . It is also related to or classified as hydroxylamines , L-valine derivative .
The molecule CC(C)CC(=O)C([O-])=O CC(C)CC(=O)C([O-])=O is A 2-oxo monocarboxylic acid anion that is the conjugate base of 4-methyl-2-oxopentanoic acid. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . Its functional parent is valerate .  It is also related to or classified as 2-oxo monocarboxylic acid anion  . It is also related to or classified as branched-chain keto acid anion .
The molecule CCCCC/C=C\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of (2E,4Z)-deca-2,4-dienoyl-CoA; major species at pH 7.3. It is a (2E,4Z)-dienoyl-CoA(4-), a polyunsaturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a (2E,4Z)-deca-2,4-dienoyl-CoA.
The molecule CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C=C(C=C2C)C5=NC6=CC=CC=C6N5C is a member of the class of benzimidazoles used widely in the treatment of hypertension. It has a role as an antihypertensive agent, an angiotensin receptor antagonist, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a xenobiotic and an environmental contaminant. It is a member of biphenyls, a member of benzimidazoles and a carboxybiphenyl.
The molecule O([C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O[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@]4(O[C@]([C@@H]([C@H](C4)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)NC(C)=O)CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)O)O)O)O)[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(C)=O)([C@@H]([C@@H](CO)O[C@]7(O[C@]([C@@H]([C@H](C7)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)O)[H])C(=O)O O([C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O[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@]4(O[C@]([C@@H]([C@H](C4)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)NC(C)=O)CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)O)O)O)O)[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(C)=O)([C@@H]([C@@H](CO)O[C@]7(O[C@]([C@@H]([C@H](C7)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)O)[H])C(=O)O is A branched amino heptasaccharide  comprising a beta-D-galactosyl-(1->4)-beta-D-glucose disaccharide, the galactosyl residue of which carries an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl trisaccharide unit and an N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminyl disaccharide unit through (2->4) and (2->3) linkages respectively. It corresponds to the carbohydrate portion of ganglioside GT1b. It is also related to or classified as amino heptasaccharide , heptasaccharide derivative .
The molecule C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4=CN=CC=C4 C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4=CN=CC=C4 is 3-methoxy-N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(3-pyridinyl)ethyl]-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 C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[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)NC3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4 is 1-cyclohexyl-3-[(3R,9R,10S)-12-[(2R)-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]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule OC(C(CO)NC(C=1C(=C(C=CC1)O)O)=O)=O OC(C(CO)NC(C=1C(=C(C=CC1)O)O)=O)=O is A serine derivative resulting from the formal condensation of the carboxy group of 2,3-dihydroxybenzoic acid with the amino group of serine. It has the role of siderophore . Its functional parent is 2,3-dihydroxybenzoic acid .   It is also related to or classified as phenols  . It is also related to or classified as benzamides , serine derivative .
The molecule OS(=O)(=O)c1cc(Cl)ccc1Oc1ccc(Cl)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1 OS(=O)(=O)c1cc(Cl)ccc1Oc1ccc(Cl)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1 is an organochlorine pesticide consisting of 1,3-diphenylurea having chloro substituents at the 3-, 4- and 5'-positions and a 4-chloro-2-sulfophenoxy group at the 2'-position. It has the role of insecticide . It has the role of epitope . Its functional parent is 1,3-diphenylurea . It is a conjugate acid of sulcofuronate .  It is also related to or classified as dichlorobenzene  . It is also related to or classified as phenylureas , arenesulfonic acid , organochlorine pesticide .
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]2OP(=O)(O)O)[C@H](CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)O)O)O)O)O)O)O)O)O)O is a trisaccharide derivative and oligosaccharide phosphate comprised of one alpha-D-glucopyranosyl and two L-glycero-alpha-D-manno-heptopyranosyl residues. The sequence is present in enterobacterial lipopolysaccharide from all E. coli, Salmonella and Shigella. It is an oligosaccharide phosphate and a trisaccharide derivative.
The molecule CC1(C2CC(C1(C(=O)C2)C)O)C is a cyclic monoterpene ketone that is camphor bearing a hydroxy substituent at position 6. It is a bornane monoterpenoid and a cyclic monoterpene ketone. It derives from a camphor.
The molecule C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CN=CC=C3 C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CN=CC=C3 is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(3-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C is N-[(5R,6R,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methoxybenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C(=O)(C(CCCCCCCC/C=C\CCCCCCCC)O)O C(=O)(C(CCCCCCCC/C=C\CCCCCCCC)O)O is A 2-hydroxy fatty acid that is (11Z)-icos-11-enoic acid which carries a hydroxy group at position 2. Its functional parent is (11Z)-icos-11-enoic acid . It is a conjugate acid of 2-hydroxygondoate . It is also related to or classified as 2-hydroxy fatty acid  .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as hydroxy monounsaturated fatty acid .
The molecule CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O is a sulfonamide that is N-phenylmethanesulfonamide in which the phenyl group is sustituted at position 4 by a 1-hydroxy-2-(isopropylamino)ethyl group. It has both beta-adrenoreceptor blocking (Vaughan Williams Class II) and cardiac action potential duration prolongation (Vaughan Williams Class III) antiarrhythmic properties. It is used (usually as the hydrochloride salt) for the management of ventricular and supraventricular arrhythmias. It has a role as a beta-adrenergic antagonist, an anti-arrhythmia drug, an environmental contaminant and a xenobiotic. It is a member of ethanolamines, a secondary amino compound, a secondary alcohol and a sulfonamide. It is a conjugate base of a sotalol(1+).
The molecule CCCCCCCC/C=C\\CCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,11Z)-icosadienoic acid. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,11Z)-icosadienoyl-CoA(4-).
The molecule COC1=C(O)C=C(CC[NH3+])C=C1 COC1=C(O)C=C(CC[NH3+])C=C1 is A primary ammonium ion that is the conjugate acid of 4-methoxytyramine resulting from the protonation of the primary amino group; major microspecies at pH 7.3. It is a conjugate acid of 4-methoxytyramine . It is also related to or classified as primary ammonium ion  .
The molecule C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C is (4R,7R,8S)-14-[[(4-chloroanilino)-oxomethyl]amino]-N-(3,5-dimethyl-4-isoxazolyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. 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=CC=C(C=C3)C)[C@@H](C)CO)C)CNC C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CNC is N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule COC(=O)C(N)Cc1ccc(cc1)[N+]([O-])=O COC(=O)C(N)Cc1ccc(cc1)[N+]([O-])=O is A phenylalanine derivative that is methyl phenylalaninate substituted by a nitro group at position 4 on the benzene ring. Its functional parent is 4-nitrophenylalanine .  It is also related to or classified as alpha-amino acid ester  . It is also related to or classified as phenylalanine derivative .
The molecule P(O[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=NC=3C(=NC=NC32)N)COP(=O)(O[C@H]4[C@@H](O[C@@H]([C@H]4O)CO)N5C=NC=6C(NC(=NC65)N)=O)[O-])([O-])(=O)[O-] P(O[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=NC=3C(=NC=NC32)N)COP(=O)(O[C@H]4[C@@H](O[C@@H]([C@H]4O)CO)N5C=NC=6C(NC(=NC65)N)=O)[O-])([O-])(=O)[O-] is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of Gp[2'-5']Ap[3']; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .
The molecule C[C@H]1[C@@H]2[C@@H](C(=O)[C@]3([C@H]([C@]2(C=CC1=O)C)CC[C@@H]\\4[C@@]3(C[C@@H](/C4=C(/CCC=C(C)C)\\C(=O)O)OC(=O)C)C)C)OC(=O)C is a steroid C-21 acid having a 29-nordammarane skeleton substituted with an acetoxy group at C-16 and oxo groups at C-3 and -7, with double bonds at C-1, -17(20) and -24. It has a role as a mycotoxin, an antibacterial agent and a fungal metabolite. It is a steroid acid, a monocarboxylic acid, a 3-oxo-Delta(1) steroid and an acetate ester. It is a conjugate acid of a helvolate. It derives from a hydride of a dammarane.
The molecule C(C(C(=O)O)N)SSCC(C(=O)O)N is a sulfur-containing amino acid obtained by the oxidation of two cysteine molecules which are then linked via a disulfide bond. It has a role as a human metabolite and a mouse metabolite. It is an organic disulfide, a sulfur-containing amino acid and a cysteine derivative. It is a tautomer of a cystine zwitterion.
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)S(=O)(=O)C3=CC=C(C=C3)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)S(=O)(=O)C3=CC=C(C=C3)C is N-[[(3R,9S,10R)-16-(dimethylamino)-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]-N,4-dimethylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule P(O[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=NC=3C(=NC=NC32)N)COP(=O)(O[C@H]4[C@@H](O[C@@H]([C@H]4O)CO)N5C=NC=6C(NC(=NC65)N)=O)O)(O)(=O)O P(O[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=NC=3C(=NC=NC32)N)COP(=O)(O[C@H]4[C@@H](O[C@@H]([C@H]4O)CO)N5C=NC=6C(NC(=NC65)N)=O)O)(O)(=O)O is A  (2'->5')-dinucleotide comprising guanosine and adenosine connected by a 2'->5' linkage and with a phosphate group at the 3'-terminus. It is a conjugate acid of Gp[2'-5']Ap[3'](3-) . It is also related to or classified as guanyl ribonucleotide , adenyl ribonucleotide , (2'->5')-dinucleotide .
The molecule CC1=NC(=NC(=N1)OC)N(C)C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)O is an N-sulfonylurea that is N-(2-carboxybenzenesulfonyl)urea bearing additional methyl and 4-methoxy-6-methyl-1,3,5-triazin-2-yl substituents at position N3. A foliar acting, post-emergence herbicide used to control broad-leaved weeds in cereals, normally used as the methyl variant. It has a role as a herbicide. It is a N-sulfonylurea, a methoxy-1,3,5-triazine and a member of benzoic acids.
The molecule C(C[C@@H](C(=O)NO)N)CN=C(N)N is an arginine derivative obtained by formal condensation of the carboxy group of L-arginine with the amino group of hydroxylamine. It is a hydroxamic acid, a L-arginine derivative and a member of guanidines.
The molecule COC1=C(C=C2C[C@H]3C4=C(C2=C1)C5=C(C=C4CCN3)OCO5)O is an organic heteropentacyclic compound 6,7,7a,8-tetrahydro-5H-benzo[g][1,3]dioxolo[4',5':4,5]benzo[1,2,3-de]quinoline bering additional hydroxy and methoxy substituents at positions 10 and 11 respectively. It has a role as an apoptosis inducer, a plant metabolite, a topoisomerase inhibitor, an antifungal agent, an antibacterial agent, an antineoplastic agent and a platelet aggregation inhibitor. It is an organic heteropentacyclic compound, an aromatic ether, a secondary amino compound, a member of phenols and an aporphine alkaloid.
The molecule O=C1C2=C(O)C3=C([C@@H](O)C[C@]([C@@H]3C(=O)OC)(O)CC)C(=C2C(=O)C4=C1C(O)=CC=C4O)O O=C1C2=C(O)C3=C([C@@H](O)C[C@]([C@@H]3C(=O)OC)(O)CC)C(=C2C(=O)C4=C1C(O)=CC=C4O)O is methyl (1R,2R,4S)-2-ethyl-2,4,5,7,10,12-hexahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .
The molecule FC(S(O)(=O)=O)(F)F FC(S(O)(=O)=O)(F)F is A one-carbon compound that is methanesulfonic acid in which the hydrogens attached to the methyl carbon have been replaced by fluorines. It is a conjugate acid of triflate . It is also related to or classified as perfluoroalkanesulfonic acid , one-carbon compound .
The molecule C(\CCCCCCC(C(=O)O)O)=C\CCCCCCCC C(\CCCCCCC(C(=O)O)O)=C\CCCCCCCC is A 2-hydroxy fatty acid that is  oleic acid  which carries a hydroxy group at position 2. It is an orally bioavailable synthetic hydroxylated fatty acid which modulates the lipid content of cancer cell membranes and induces cell cycle arrest and apoptosis in several cancer cell lines. It has the role of antineoplastic agent . It has the role of antihypertensive agent . It has the role of apoptosis inducer . Its functional parent is oleic acid . It is a conjugate acid of 2-hydroxyoleate . It is also related to or classified as 2-hydroxy fatty acid  .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as hydroxy monounsaturated fatty acid .
The molecule C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC(=CC=C4)F C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC(=CC=C4)F is N-[(5R,6S,9R)-8-[(3-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCNCC.[H][C@](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O CCNCC.[H][C@](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O is the diethylamine salt of ceruletide. It has the role of diagnostic agent . It has the role of gastrointestinal drug . It is also related to or classified as organoammonium salt .
The molecule COC(=O)CCC(=O)O is a dicarboxylic acid monoester that is succinic acid in which one of the carboxy groups has been converted to its methyl ester. It is a dicarboxylic acid monoester and a hemisuccinate.
The molecule CC(=O)CCC[C@@H](C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)O)O)O is a hydroxyanthraquinone that is 1,3,6,8-tetrahydroxy-9,10-anthraquinone bearing a 1-hydroxy-5-oxohexyl substituent at position 2 (the S-enantiomer). It has a role as a metabolite. It is a polyketide, a polyphenol, a tetrahydroxyanthraquinone and a methyl ketone. It is a conjugate acid of a (S)-5'-oxoaverantin(1-).
The molecule CCCCCC\C=C\CCCCCCCC(O)=O CCCCCC\C=C\CCCCCCCC(O)=O is A straight-chain, monounsaturated, 16-carbon fatty acid with a trans-double bond at position C-9; the trans-isomer of palmitoleic acid and predominant trans-16:1 isomer in cheeses from goat and ewe milk. Major dietary sources are partly hydrogenated vegetable oils. It is also related to or classified as long-chain fatty acid  . It is also related to or classified as monounsaturated fatty acid .
The molecule OC(=O)CCCCCCCCC(CCCCCCCC)O OC(=O)CCCCCCCCC(CCCCCCCC)O is A hydroxy fatty acid that is octadecanoic acid carrying a hydroxy group at position 10. It has the role of bacterial xenobiotic metabolite . Its functional parent is octadecanoic acid . It is a conjugate acid of 10-hydroxyoctadecanoate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as hydroxy fatty acid .
The molecule Cc1ccc(O)c(O)c1 Cc1ccc(O)c(O)c1 is A methylcatechol having a single methyl substituent at the 4-position. It has been isolated from Picea abies. It has the role of antioxidant . It has the role of carcinogenic agent . It has the role of hapten . It has the role of plant metabolite . It has the role of human metabolite . It is also related to or classified as methylcatechol .
The molecule C#CCN[C@@H]1CCC2=CC=CC=C12 is an indane that consists of 1-aminoindane bearing an N-propargyl substituent. A selective, irreversible monoamine oxidase-B inhibitor. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor and a neuroprotective agent. It is a secondary amine, a member of indanes and a terminal acetylenic compound.
The molecule C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)[NH3+])O)O)O is a nucleotide-sugar oxoanion that is the conjugate base of UDP-alpha-D-kanosamine, arising from deprotonation of the diphosphate group and protonation of the amino group. It is a conjugate base of an UDP-alpha-D-kanosamine.
The molecule [Cl-].C[C@@H](C[N+](C)(C)C)OC(N)=O [Cl-].C[C@@H](C[N+](C)(C)C)OC(N)=O is the (S)-enantiomer of bethanechol chloride. It is also related to or classified as bethanechol chloride  .
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=CC(=CC=C3)F)C CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC(=CC=C3)F)C is N-[(4S,7R,8R)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C(=O)(OC[C@H](COP(OC[C@@H](C(=O)[O-])[NH3+])(=O)[O-])OC(=O)CCCCCCCCC(CCCCCCCC)O)CCCCCCCCCCCCCCC C(=O)(OC[C@H](COP(OC[C@@H](C(=O)[O-])[NH3+])(=O)[O-])OC(=O)CCCCCCCCC(CCCCCCCC)O)CCCCCCCCCCCCCCC is 1-palmitoyl-2-(10-hydroxyoctadecanoyl)-sn-glycero-3-phospho-L-serine(1-). Its functional parent is 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoserine(1-) . It is also related to or classified as 3-sn-phosphatidyl-L-serine(1-)  . It is also related to or classified as organic molecular entity .
The molecule Cc1ncsc1CCOP(O)(O)=O Cc1ncsc1CCOP(O)(O)=O is 4-methyl-5-(2-phosphonooxyethyl)thiazole. It has the role of Escherichia coli metabolite . It is a conjugate acid of 4-methyl-5-(2-phosphonatooxyethyl)thiazole(2-) . It is also related to or classified as monoalkyl phosphate , 1,3-thiazoles .
The molecule C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=C3F C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=C3F is N-[(5S,6S,9S)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C=1C(=C(C=CC1N)Cl)C(F)(F)F C=1C(=C(C=CC1N)Cl)C(F)(F)F is A monochlorobenzene that is the 3-trifluoromethyl derivative of 4-chloroaniline. It has the role of epitope . It is also related to or classified as chloroaniline , monochlorobenzenes , (trifluoromethyl)benzenes .
The molecule C(C1C(C(C(C(=O)O1)O)O)O)O is an aldonolactone obtained by formal oxidation of the anomeric position of any aldopyranose. It is an aldonolactone and a delta-lactone.
The molecule C1=CC(=C(C=C1OC2=C(C=C(C=C2)Br)Br)Br)Br is a polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 4, 3', and 4' positions have been replaced by bromines.
The molecule COC1=C(C=CC(=C1)CC(=O)C(=O)O)OCC2=CC=CC=C2 COC1=C(C=CC(=C1)CC(=O)C(=O)O)OCC2=CC=CC=C2 is 3-(3-methoxy-4-phenylmethoxyphenyl)-2-oxopropanoic acid. Its functional parent is pyruvic acid . It is also related to or classified as 2-oxo monocarboxylic acid  .
The molecule C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[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)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C is N-[(3S,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]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule P1(O[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC=4C(=NC=NC43)N)COP(=O)(O[C@H]5[C@@H](O[C@@H]([C@H]5O)CO1)N6C=NC=7C(NC(=NC76)N)=O)[O-])(=O)[O-] P1(O[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC=4C(=NC=NC43)N)COP(=O)(O[C@H]5[C@@H](O[C@@H]([C@H]5O)CO1)N6C=NC=7C(NC(=NC76)N)=O)[O-])(=O)[O-] is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 2'-3'-cGAMP; major species at pH 7.3. Its functional parent is Gp[2'-5']Ap[3'](3-) . It is also related to or classified as organophosphate oxoanion .
The molecule C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CCC3=CC=CC=C3 C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CCC3=CC=CC=C3 is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H](C(=C2F)CO)O)O is a triol that is (1S,2R)-4-fluoro-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol which is substituted by a 4-amino-2-oxopyrimidin-1(2H)-yl group at position 5. It is a cytidine analog which exhibits anticancer activity in several cancers, including gemcitabine-resistant tumours. It has a role as an antimetabolite, an antineoplastic agent, a prodrug, a DNA synthesis inhibitor and an apoptosis inducer. It is an organofluorine compound, a primary allylic alcohol and a triol.