mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>OC(=O)c1ccc2ccccc2c1O</smiles> is A naphthoic acid with the carboxy group at position 2 and carrying a hydroxy substituent at the 1-position. It is a  xenobiotic metabolite produced by the biodegradation of phenanthrene by microorganisms. It has the role of fungal xenobiotic metabolite. It has the role of bacterial xenobiotic metabolite. Its functional parent is 2-naphthoic acid. It is a conjugate acid of 1-hydroxy-2-naphthoate. It is also related to or classified as naphthols, naphthoic acid, hydroxy monocarboxylic acid.
The molecule <smiles>CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12</smiles> is A thioxanthen-9-one compound having a hydroxymethyl substituent at the 1-position and a 2-[(diethylamino)ethyl]amino substituent at the 4-position. It was formerly used (particularly as the monomethanesulfonic acid salt) as a schistosomicide for individual or mass treatement of infection with Schistosoma haematobium and S. mansoni, but due to its toxicity and concern about possible carcinogenicity, it has been replaced by other drugs such as praziquantel. It has the role of mutagen. It has the role of schistosomicide drug. Its functional parent is lucanthone. It is also related to or classified as thioxanthenes.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCCC=2C=CC=CC2)CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O</smiles> is A 6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranoside in which the anomeric substituent is specified as 2-phenylethyl. It has the role of Camellia sinensis metabolite. Its functional parent is 2-phenylethanol. It is also related to or classified as 6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranoside .
The molecule <smiles>CCCN(CCN1CCN(CC1)C2=CC=C(C=C2)C=3C=CC(=C(C3)O)O)[C@@]4(CCC5=C(C=CC=C5O)C4)[H]</smiles> is D-520. It has the role of dopamine agonist. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCC[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</smiles> is coA ester of bhos#32. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1=CC(=CC=C1C(=O)[O-])N</smiles> is an aromatic amino-acid anion that is the conjugate base of 4-aminobenzoic acid. It has a role as an Escherichia coli metabolite, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is an aromatic amino-acid anion and an aminobenzoate. It derives from a benzoate. It is a conjugate base of a 4-aminobenzoic acid.
The molecule <smiles>CC1=C2C=CC=C(C2=C(C3=C1C[C@H]4[C@@H](C(=O)C(=C([C@]4(C3=O)O)O)C(=O)N)N)O)O</smiles> is a member of the class of tetracyclines that is anhydrotetracycline in which the two methyl groups attached to the nitrogen have both been replaced by hydrogen. It is a tertiary alpha-hydroxy ketone and a member of tetracyclines. It is a tautomer of a 4-amino-4-de(dimethylamino)anhydrotetracycline zwitterion.
The molecule <smiles>CCCCCCCCC1=CC=CO1</smiles> is a member of the class of furans that is furan substituted by an octyl group at position 2. It has a role as a metabolite. It derives from a hydride of a furan.
The molecule <smiles>[C@H](OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(COP(OCC(COP(OC[C@H](OC(CCCCCCC/C=C\CCCCCC)=O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)([O-])=O)O)([O-])=O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> is 1,1',2-trilinoleoyl-2'-palmitoleoyl-cardiolipin(2-). Its functional parent is linoleate. Its functional parent is palmitoleate. It is also related to or classified as cardiolipin 70:7(2-) .
The molecule <smiles>[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</smiles> 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 <smiles>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</smiles> 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 <smiles>NC(=O)c1ncn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c1N</smiles> 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 <smiles>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</smiles> 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 <smiles>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</smiles> 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 <smiles>N1=CN=C2C(=N1)NC(NC2=O)=O</smiles> 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 <smiles>N[C@H]1CC[C@@H](C1)C(O)=O</smiles> is (+)-TACP. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)CC(=O)C([O-])=O</smiles> 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 <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#32. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[N+]1=C2C(=C3C=CC(=C(C3=C1)OC)OC)C=CC4=CC5=C(C=C42)OCO5</smiles> 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 <smiles>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</smiles> 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 <smiles>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</smiles> 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 <smiles>Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c([O-])c2=O</smiles> 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 <smiles>CC(=O)[C@H]([NH3+])C([O-])=O</smiles> 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 <smiles>CC(=O)[C@H](N)C(O)=O</smiles> 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 <smiles>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</smiles> 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 <smiles>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</smiles> 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 <smiles>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</smiles> 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 <smiles>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</smiles> 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 <smiles>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</smiles> is conjugate base of bhos#30-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[NH2+]C[C@@H](C1=CC=C(C=C1)O)O</smiles> 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 <smiles>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</smiles> 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 <smiles>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</smiles> 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 <smiles>[Mg+]</smiles> 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 <smiles>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</smiles> 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 <smiles>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</smiles> 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 <smiles>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</smiles> 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 <smiles>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</smiles> 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 <smiles>[Cl-].C[N+](C)(C)CCOC(N)=O</smiles> 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 <smiles>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</smiles> is coA ester of bhos#30. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(=O)OCCC(C(=O)O)N</smiles> 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 <smiles>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</smiles> 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 <smiles>O[Te](O)([O-])([O-])([O-])[O-]</smiles> is an orthotellurate ion. It is a conjugate base of an orthotellurate(3-). It is a conjugate acid of an orthotellurate(5-).
The molecule <smiles>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</smiles> 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 <smiles>C=1C=C2C(=C(C1)C(O)=O)N=C3C(C(=CC=C3)C(O)=O)=N2</smiles> 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 <smiles>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</smiles> 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 <smiles>CC(C)C(O)=O</smiles> 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 <smiles>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</smiles> 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 <smiles>OCC(=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O</smiles> 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 <smiles>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</smiles> 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 <smiles>C1=CC=C2C(=C1)C(=O)C(=CN2)C=O</smiles> is a quinolone that is 4-quinolone substituted at position 3 by a formyl group. It is a quinolone and an aldehyde.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#30. It is also related to or classified as organic molecular entity.
The molecule <smiles>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+]</smiles> 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 <smiles>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</smiles> 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 <smiles>[H+].C1CC2=C([C@H](C3=CC=CC=C31)N4C=CN=C4)C(=CC(=C2)Cl)Cl</smiles> 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 <smiles>OC(=O)Nc1ccccc1</smiles> is phenylcarbamic acid. Its functional parent is carbamic acid. It is also related to or classified as amino acid.
The molecule <smiles>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</smiles> 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 <smiles>COC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)NCc1c(Cl)cccc1Cl</smiles> 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 <smiles>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</smiles> is NSTX-3. It has the role of neurotoxin. It is also related to or classified as organic molecular entity.
The molecule <smiles>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</smiles> is conjugate base of bhos#28-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC[C@H](C)[C@H](C(=O)O)O</smiles> 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 <smiles>CCC1=CC=C(C=C1)OS(=O)(=O)[O-]</smiles> 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 <smiles>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</smiles> 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 <smiles>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</smiles> is sartorypyrone G. It is also related to or classified as bicyclic compound, diterpene lactone.
The molecule <smiles>C1=C(NC(=S)N1)/C=C/C(=O)[O-]</smiles> 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 <smiles>Nc1nc(O)c2N=C(CNc2n1)COP([O-])(=O)OP([O-])([O-])=O</smiles> 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.