anonymous041/ChEBI-Augmented huggingface dataset:
The molecule [H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)n4c[n+](c5cc(C)c(C)cc45)[Co-4]456N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O [H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)n4c[n+](c5cc(C)c(C)cc45)[Co-4]456N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O is monoanion of cob(I)alamin arising from deprotonation of the phosphate OH group; major species at pH 7.3. It has the role of cofactor . It is also related to or classified as organophosphate oxoanion .
The molecule O([C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)OC(CO)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO O([C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)OC(CO)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO is A glycosylglycerol that is 2-O-(beta-D-glucosyl)glycerol in which the hydroxy group at position 4 of the glucose ring has been converted to the corresponding beta-D-galactopyranoside. Its functional parent is beta-lactose . It is also related to or classified as glycosylglycerol .
The molecule NC(=O)c1ncn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c1N NC(=O)c1ncn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c1N is A 1-(phosphoribosyl)imidazolecarboxamide that is acadesine in which the hydroxy group at the 5' position has been converted to its monophosphate derivative. It has the role of cardiovascular drug . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is acadesine . It is a conjugate acid of 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(2-) . It is also related to or classified as aminoimidazole , 1-(phosphoribosyl)imidazolecarboxamide .
The molecule C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CNC C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CNC is N-[(3S,9R,10S)-12-[(2R)-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-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1OC(C2CCC(O2)(C=C)C)(C)C)CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1OC(C2CCC(O2)(C=C)C)(C)C)CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O is A disaccharide derivative obtained by formal condensation of the hydroxy group of linalool 3,6-oxide with the anomeric centre of beta-D-xylosyl-(1->6)-beta-D-glucose. It has the role of Camellia sinensis metabolite . It is also related to or classified as glycoside  . It is also related to or classified as oxolanes , disaccharide derivative .
The molecule N1=CN=C2C(=N1)NC(NC2=O)=O N1=CN=C2C(=N1)NC(NC2=O)=O is A pyrimidotriazine that is 5,6,7,8-tetrahydropyrimido[5,4-e][1,2,4]triazine with oxo groups at positions 5 and 7. It is also related to or classified as pyrimidotriazine , carbonyl compound .
The molecule N[C@H]1CC[C@@H](C1)C(O)=O N[C@H]1CC[C@@H](C1)C(O)=O is (+)-TACP. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)CC(=O)C([O-])=O O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)CC(=O)C([O-])=O is an organophosphate oxoanion arising from deprotonation of the carboxy and phosphate OH groups of 7-phospho-2-dehydro-3-deoxy-D-arabino-heptonic acid; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organophosphate oxoanion , carbohydrate acid derivative anion .
The molecule C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O is conjugate base of bhos#32. It is also related to or classified as organic molecular entity .
The molecule C[N+]1=C2C(=C3C=CC(=C(C3=C1)OC)OC)C=CC4=CC5=C(C=C42)OCO5 is a benzophenanthridine alkaloid isolated from the root of Zanthoxylum simulans, Chelidonium majus L., and other Papaveraceae. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor, an antibacterial agent and an antineoplastic agent. It is a benzophenanthridine alkaloid and an organic cation.
The molecule C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C)O)NC(=O)C is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of a N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate.
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)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)O is a galactotriose that is beta-D-galatopyranose in which the hydroxy groups at positions 3 and 6 have been glycosylated by alpha-D-galactopyranosyl residues.
The molecule Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c([O-])c2=O Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c([O-])c2=O is A flavonol oxoanion that is the conjugate base of myricetin, arising from selective deprotonation of the 3-hydroxy group; major species at pH 7.3. It is also related to or classified as flavonol oxoanion  .
The molecule CC(=O)[C@H]([NH3+])C([O-])=O CC(=O)[C@H]([NH3+])C([O-])=O is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-2-amino-3-oxobutanoic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of L-2-amino-3-oxobutanoate . It is also related to or classified as L-alpha-amino acid zwitterion  .
The molecule CC(=O)[C@H](N)C(O)=O CC(=O)[C@H](N)C(O)=O is L-2-amino-3-oxobutanoic acid. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is a conjugate acid of L-2-amino-3-oxobutanoate . It is also related to or classified as 2-amino-3-oxobutanoic acid  . It is also related to or classified as non-proteinogenic L-alpha-amino acid .
The molecule O1[C@H]([C@H](O)[C@@H](O)[C@H]1O[C@H]([C@@H](O)[C@@H](O)[C@H](O)CO)CO)[C@H](O)CO O1[C@H]([C@H](O)[C@@H](O)[C@H]1O[C@H]([C@@H](O)[C@@H](O)[C@H](O)CO)CO)[C@H](O)CO is A glycosyl alditol consisting of alpha-D-galactofuranosyl and D-galactitol residues joined in sequence by a (1->2) glycosidic bond. Its functional parent is alpha-D-galactofuranose . Its functional parent is galactitol . It is also related to or classified as glycosyl alditol .
The molecule O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCC2=CC=CC=C2)CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCC2=CC=CC=C2)CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O is A 6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranoside in which the anomeric substituent is specified as benzyl. It has the role of Camellia sinensis metabolite . Its functional parent is benzyl alcohol . It is also related to or classified as 6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranoside  .
The molecule CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3CCCC3)C CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3CCCC3)C is N-[(4R,7S,8R)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C([O-])=O)C([O-])=O)C([O-])=O CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C([O-])=O)C([O-])=O)C([O-])=O is A tricarboxylate arising from deprotonation of the three carboxylic acid groups of aerobactin; major species at pH 7.3. It is also related to or classified as tricarboxylic acid trianion .
The molecule C[C@@H]1O[C@@H](OCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O C[C@@H]1O[C@@H](OCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O is conjugate base of bhos#30-CoA. It is also related to or classified as organic molecular entity .
The molecule C[NH2+]C[C@@H](C1=CC=C(C=C1)O)O is an organic cation that is the conjugate acid of D-synephrine, arising from protonation of the secondary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a D-synephrine.
The molecule CCCCCCCCCCCCCCCCCCCCCCCCC(C(=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/CCCCCCCCCC(C)C)O)O is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 26 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
The molecule C[C@H]1[C@H]2CC[C@H]3[C@]([C@@H]2C(=O)C=C1C=C)(CC(=O)[C@H](C3(C)C)O)C is a phytocassane that is (+)-phytocassane A in which the hydroxy group at position 2 has been oxidised to the corresponding ketone, while the keto group at position 3 has been reduced to give the corresponding 3alpha hydroxy group. It is a phytocassane, a diketone and a secondary alpha-hydroxy ketone.
The molecule [Mg+] [Mg+] is magnesium(1+). It is also related to or classified as monoatomic monocation  . It is also related to or classified as magnesium cation .
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-[(4R,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 O(C1[C@@](OC[C@H](O)[C@@H]1O)(C2=C(O[C@@H]3OC([C@@H](O)[C@H](O)C3O)CO)C=C4OC(=CC(=O)C4=C2O)C5=CC=C(O)C=C5)[H])[C@@H]6OC[C@@H](O)[C@H](O)C6O O(C1[C@@](OC[C@H](O)[C@@H]1O)(C2=C(O[C@@H]3OC([C@@H](O)[C@H](O)C3O)CO)C=C4OC(=CC(=O)C4=C2O)C5=CC=C(O)C=C5)[H])[C@@H]6OC[C@@H](O)[C@H](O)C6O is Isomollupentin 7-O-glucoside-2''-O-xyloside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule C([C@H](/C=C/C=C/C=C\[C@H](CCCC(O)=O)O)O)/C=C\CCCCC(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)C(O)=O)=O C([C@H](/C=C/C=C/C=C\[C@H](CCCC(O)=O)O)O)/C=C\CCCCC(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)C(O)=O)=O is an O-acyl carbohydrate obtained by the formal condensation of the 20-carboxy group of 20-hydroxy-20-oxoleukotriene B4 with the anomeric hydroxy group of beta-D-glucuronic acid. Its functional parent is 20-hydroxy-20-oxoleukotriene B4 . It is a conjugate acid of 20-hydroxy-20-oxoleukotriene B4-20-(beta-D-glucuronide)(2-) .  It is also related to or classified as leukotriene  . It is also related to or classified as glucosiduronic acid , dicarboxylic acid , O-acyl carbohydrate .
The molecule C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=C(C=C3)C4=CC=CC=N4 C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=C(C=C3)C4=CC=CC=N4 is 1-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[[4-(2-pyridinyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-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 [Cl-].C[N+](C)(C)CCOC(N)=O [Cl-].C[N+](C)(C)CCOC(N)=O is carbachol. It has the role of non-narcotic analgesic . It has the role of cardiotonic drug . It has the role of muscarinic agonist . It has the role of nicotinic acetylcholine receptor agonist . It has the role of miotic . It is also related to or classified as carbamate ester , ammonium salt .
The molecule C[C@@H]1O[C@@H](OCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O C[C@@H]1O[C@@H](OCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O is coA ester of bhos#30. It is also related to or classified as organic molecular entity .
The molecule CC(=O)OCCC(C(=O)O)N is an alpha-amino acid that is homoserine in which the alcoholic hydroxy group has been converted to the corresponding acetate. It is an acetate ester and a non-proteinogenic alpha-amino acid. It derives from a homoserine. It is a tautomer of an O-acetylhomoserine zwitterion.
The molecule CCC(C)C(=O)O[C@@H]1C[C@]2([C@H](C[C@](O2)([C@H](C[C@@H]3[C@@H]1C(=C)C(=O)O3)C)O)O)C is an organic heterocricyclic compound and germacranolide with formula C20H30O7 isolated from Viguiera linearis. It has a role as a plant metabolite. It is a sesquiterpenoid, an organic heterotricyclic compound, a cyclic hemiketal, a bridged compound, a gamma-lactone, a carboxylic ester, a secondary alcohol and a germacranolide.
The molecule O[Te](O)([O-])([O-])([O-])[O-] is an orthotellurate ion. It is a conjugate base of an orthotellurate(3-). It is a conjugate acid of an orthotellurate(5-).
The molecule C(/C=C(/CC\C=C(\CC/C=C(\C)/CC[C@H]1C(C)(O1)C)/C)\C)C2=C(C=C(OC2=O)C)O C(/C=C(/CC\C=C(\CC/C=C(\C)/CC[C@H]1C(C)(O1)C)/C)\C)C2=C(C=C(OC2=O)C)O is (S)-2-trans,6-trans,10-trans-epoxygeranylgeranyl-triacetate lactone. Its functional parent is 2-trans,6-trans,10-trans-geranylgeranyl-triacetate lactone . It is also related to or classified as isoprenoid  . It is also related to or classified as epoxide  .
The molecule C=1C=C2C(=C(C1)C(O)=O)N=C3C(C(=CC=C3)C(O)=O)=N2 C=1C=C2C(=C(C1)C(O)=O)N=C3C(C(=CC=C3)C(O)=O)=N2 is A member of the class of phenazines carrying carboxy substituents at positions 1 and 6. A natural product found in Streptomyces species. It has the role of bacterial metabolite . It is a conjugate acid of phenazine-1,6-dicarboxylate . It is also related to or classified as dicarboxylic acid , phenazines .
The molecule C([C@H](/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)O)/C=C\CCCCC(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)C([O-])=O)=O C([C@H](/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)O)/C=C\CCCCC(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)C([O-])=O)=O is A leukotriene anion obtained by deprotonation of the carboxylic acid functions of 20-hydroxy-20-oxoleukotriene B4-20-(beta-D-glucuronide); major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as leukotriene anion , carbohydrate acid derivative anion .
The molecule CC(C)C(O)=O CC(C)C(O)=O is A branched fatty acid comprising propanoic acid carrying a methyl branch at C-2. It has the role of volatile oil component . It has the role of plant metabolite . It has the role of Daphnia magna metabolite . It is a conjugate acid of isobutyrate . It is also related to or classified as fatty acid 4:0  . It is also related to or classified as branched-chain saturated fatty acid , methyl-branched fatty acid .
The molecule C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC is 1-[(5R,6R,9R)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-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 OCC(=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O OCC(=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O is 5-dehydro-D-gluconic acid. It has the role of Escherichia coli metabolite . Its functional parent is D-gluconic acid . It is a conjugate acid of 5-dehydro-D-gluconate . It is also related to or classified as ketoaldonic acid , hexonic acid .
The molecule C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CNC C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CNC is N-[(3S,9R,10R)-12-[(2R)-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-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1=CC=C2C(=C1)C(=O)C(=CN2)C=O is a quinolone that is 4-quinolone substituted at position 3 by a formyl group. It is a quinolone and an aldehyde.
The molecule C[C@@H]1O[C@@H](OCCCCCCCCCCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O C[C@@H]1O[C@@H](OCCCCCCCCCCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O is conjugate base of bhos#30. It is also related to or classified as organic molecular entity .
The molecule CC[N+](=C1C=CC2=C(C=C(OC2=C1)C(C)(C)C)/C=C/C=C/C=C/3\\C(C4=C(N3CCCS(=O)(=O)[O-])C=CC(=C4)S(=O)(=O)[O-])(C)CCCC(=O)O)CCCS(=O)(=O)[O-].[Na+].[Na+] is an organic disodium salt having 2-(5-{2-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-4-yl}penta-2,4-dien-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It contains a DY-732(2-).
The molecule CNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)NCC4=CC(=CC=C4)I)O)O is a derivative of adenosine in which the 5'-hydroxymethyl group is replaced by N-ethylcarboxamido and one of the hydrogens of the exocyclic amino function is substituted by a 3-iodobenzyl group. It has a role as an adenosine A3 receptor agonist. It is a member of adenosines, an organoiodine compound and a monocarboxylic acid amide. It derives from an adenosine.
The molecule [H+].C1CC2=C([C@H](C3=CC=CC=C31)N4C=CN=C4)C(=CC(=C2)Cl)Cl is an organic cation obtained by protonation of the imidazole group of (S)-eberconazole. It is a conjugate acid of a (S)-eberconazole. It is an enantiomer of a (R)-eberconazole(1+).
The molecule OC(=O)Nc1ccccc1 OC(=O)Nc1ccccc1 is phenylcarbamic acid. Its functional parent is carbamic acid . It is also related to or classified as amino 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=C(C=C3)F)[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)F)[C@@H](C)CO)C)CNC is 4-fluoro-N-[(3S,9R,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]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule COC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)NCc1c(Cl)cccc1Cl COC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)NCc1c(Cl)cccc1Cl is an alanine derivative that is methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alaninate in which one of the hydrogens attached to the primary amino group is replaced by a 2,6-dichlorobenzyl group. Its functional parent is methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alaninate . It is also related to or classified as dichlorobenzene  .  It is also related to or classified as alpha-amino acid ester  . It is also related to or classified as quinolines , secondary amino compound , non-proteinogenic amino acid derivative .
The molecule C=1C(=C(C=C(C1)O)O)CC(NC(C(NCCCCCNC(CCNCCCCNC(C(CCCN=C(N)N)N)=O)=O)=O)CC(O)=O)=O C=1C(=C(C=C(C1)O)O)CC(NC(C(NCCCCCNC(CCNCCCCNC(C(CCCN=C(N)N)N)=O)=O)=O)CC(O)=O)=O is NSTX-3. It has the role of neurotoxin . It is also related to or classified as organic molecular entity .
The molecule C[C@@H]1O[C@@H](OCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O C[C@@H]1O[C@@H](OCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O is conjugate base of bhos#28-CoA. It is also related to or classified as organic molecular entity .
The molecule CC[C@H](C)[C@H](C(=O)O)O is a valeric acid derivative having an (R)-hydroxy substituent at the 2-position and an (S)-methyl substituent at the 3-position; one of 4 steroisomers of 2-hydroxy-3-methylpentanoic acid, generated by isoleucine metabolism. Found at significantly higher levels than normal in patients with maple syrup urine disease (MSUD). It is a (2R)-2-hydroxy monocarboxylic acid and a 2-hydroxy-3-methylpentanoic acid. It derives from a valeric acid. It is a conjugate acid of a (2R,3S)-2-hydroxy-3-methylpentanoate.
The molecule CCC1=CC=C(C=C1)OS(=O)(=O)[O-] is a phenyl sulfate oxoanion that is the conjugate base of 4-ethylphenyl sulfate, obtained by deprotonation of the sulfate group; major species at pH 7.3. It has a role as a human metabolite, a uremic toxin and a gut flora metabolite. It is a tautomer of a 4-ethylphenyl sulfate.
The molecule C[C@H]1CCC2=C(C=CC=N2)C(=O)OC[C@]3([C@@H]4[C@H]([C@H]([C@@]5([C@H]([C@H]([C@@H]([C@]([C@]5([C@@H]4OC(=O)C)O3)(C)O)OC1=O)O)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C is a dihydroagarofuran sesquiterpenoid with formula C36H45NO17 that is isolated from the root bark of Tripterygium hypoglaucum. It has a role as a plant metabolite. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid, a bridged compound and a sesquiterpene alkaloid.
The molecule C(/C=C(/CC[C@@]1([C@@]2([C@](C(C)([C@](CC2)(OC(=O)C)[H])C)(CCC1=C)[H])C)[H])\C)C3=C(C=C(OC3=O)C)O C(/C=C(/CC[C@@]1([C@@]2([C@](C(C)([C@](CC2)(OC(=O)C)[H])C)(CCC1=C)[H])C)[H])\C)C3=C(C=C(OC3=O)C)O is sartorypyrone G. It is also related to or classified as bicyclic compound , diterpene lactone .
The molecule C1=C(NC(=S)N1)/C=C/C(=O)[O-] C1=C(NC(=S)N1)/C=C/C(=O)[O-] is major microspecies at pH 7.3. Its functional parent is ergothioneine thione form . It is also related to or classified as urocanate  .
The molecule Nc1nc(O)c2N=C(CNc2n1)COP([O-])(=O)OP([O-])([O-])=O Nc1nc(O)c2N=C(CNc2n1)COP([O-])(=O)OP([O-])([O-])=O is trianion of (2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphate arising from deprotonation of the three diphosphate OH groups. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as organophosphate oxoanion .
The molecule C=1C(=CC=2[C@H](C(=O)O)NC(=O)[C@]3([C@](C4=CC=C(OC=5C(O)=C6OC=7C(Cl)=CC(C[C@]8([H])C(=O)N[C@@](C(N[C@](C(N[C@@]([H])(C(N3)=O)C=9C=C(C(=CC9)O)C2C1O)O)([H])C(=C6)C5)=O)([H])C%10=CC(=CC(=C%10)O)OC%11=CC(=CC=C%11O)C(N%12C=C(COCCOCCOCCOCCN%13C(=O)C(SCCCCCC)=C(SCCCCCC)C%13=O)N=N%12)C(=O)N8)=CC7)C(Cl)=C4)([H])O[C@@H]%14O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%14NC(=O)C)[H])O C=1C(=CC=2[C@H](C(=O)O)NC(=O)[C@]3([C@](C4=CC=C(OC=5C(O)=C6OC=7C(Cl)=CC(C[C@]8([H])C(=O)N[C@@](C(N[C@](C(N[C@@]([H])(C(N3)=O)C=9C=C(C(=CC9)O)C2C1O)O)([H])C(=C6)C5)=O)([H])C%10=CC(=CC(=C%10)O)OC%11=CC(=CC=C%11O)C(N%12C=C(COCCOCCOCCOCCN%13C(=O)C(SCCCCCC)=C(SCCCCCC)C%13=O)N=N%12)C(=O)N8)=CC7)C(Cl)=C4)([H])O[C@@H]%14O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%14NC(=O)C)[H])O is (1R,2R,19R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[4-[2-[2-[2-[2-[3,4-bis(hexylsulfanyl)-2,5-dioxopyrrol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-5,15-dichloro-26,31,38,44,47,49,64-heptahydroxy-21,35,54,56,59-pentaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid. It has the role of anticoronaviral agent . It is also related to or classified as oligopeptide  .